diff --git a/examples/cantherm/reactions/23dimethylpropoxy/cantherm_dimetpropoxy.out b/examples/cantherm/reactions/23dimethylpropoxy/cantherm_dimetpropoxy.out new file mode 100644 index 0000000000..0d120497ee --- /dev/null +++ b/examples/cantherm/reactions/23dimethylpropoxy/cantherm_dimetpropoxy.out @@ -0,0 +1,96 @@ +# Coordinates for dimetpropoxy (angstroms): +# C 0.0000 0.0000 0.0000 +# C 0.5847 1.3498 -0.4247 +# C -0.3680 2.4927 -0.0596 +# C 1.9489 1.6005 0.2416 +# C 3.0151 0.5519 -0.1732 +# O 2.5011 2.7974 -0.1357 +# H -1.0250 -0.1099 -0.3763 +# H -0.0415 -0.0712 1.0976 +# H 0.5865 -0.8473 -0.3756 +# H 0.7553 1.3572 -1.5131 +# H -0.5498 2.5044 1.0255 +# H -1.3364 2.3739 -0.5615 +# H 0.0563 3.4630 -0.3459 +# H 1.8443 1.5532 1.3464 +# H 3.0942 0.5186 -1.2657 +# H 2.7067 -0.4294 0.2034 +# H 3.9893 0.8093 0.2531 +conformer( + label = 'dimetpropoxy', + E0 = (-714283, 'kJ/mol'), + modes = [ + IdealGasTranslation(mass=(87.081, 'amu')), + NonlinearRotor( + inertia = ([109.585, 168.42, 254.532], 'amu*angstrom^2'), + symmetry = 1, + ), + HarmonicOscillator( + frequencies = ([76.6052, 186.455, 191.636, 234.446, 247.313, 318.777, 329.629, 372.351, 442.006, 468.193, 763.781, 879.235, 893.4, 898.659, 936.032, 956.026, 988.249, 1075.39, 1115.92, 1140.49, 1157.11, 1230.46, 1254.14, 1307.33, 1331.07, 1339.86, 1360.26, 1375.36, 1432.51, 1439.04, 1446.46, 1451.11, 1456.22, 1466.11, 2852.38, 2916.49, 2919.41, 2929.98, 2947.12, 2983.89, 2989.25, 2999.98, 3005.72, 3030.24, 3037.25], 'cm^-1'), + ), + ], + spinMultiplicity = 2, + opticalIsomers = 1, +) + +# Coordinates for dimetpropoxy_betasci (angstroms): +# C 0.0000 0.0000 0.0000 +# C 0.3933 1.3553 -0.5133 +# C -0.3992 2.5309 -0.0252 +# C 2.2646 1.7438 0.2725 +# C 3.0582 0.5248 -0.1747 +# O 2.5003 2.8638 -0.2091 +# H -1.0613 -0.1878 -0.2340 +# H 0.0978 -0.0527 1.0945 +# H 0.5868 -0.8082 -0.4482 +# H 0.7200 1.4038 -1.5543 +# H -0.5221 2.4933 1.0667 +# H -1.4078 2.5152 -0.4695 +# H 0.0890 3.4732 -0.2927 +# H 1.8198 1.6748 1.2927 +# H 3.0712 0.4600 -1.2691 +# H 2.6659 -0.4039 0.2536 +# H 4.0935 0.6524 0.1687 +conformer( + label = 'dimetpropoxy_betasci', + E0 = (-714248, 'kJ/mol'), + modes = [ + IdealGasTranslation(mass=(87.081, 'amu')), + NonlinearRotor( + inertia = ([116.366, 182.943, 273.434], 'amu*angstrom^2'), + symmetry = 1, + ), + HarmonicOscillator( + frequencies = ([54.586, 137.512, 160.544, 179.574, 244.433, 258.588, 295.637, 332.49, 390.674, 481.247, 817.355, 846.53, 864.952, 898.01, 908.371, 910.897, 1000.4, 1077.97, 1114.11, 1121.38, 1158.79, 1317.47, 1327.16, 1351.9, 1369.23, 1374.51, 1425.6, 1428.19, 1429.34, 1435.69, 1447.31, 1451, 1543.93, 2831.47, 2900.98, 2910.98, 2935.27, 2955.13, 2968.69, 3003.86, 3016.14, 3025.87, 3029.75, 3054.65], 'cm^-1'), + ), + ], + spinMultiplicity = 2, + opticalIsomers = 1, + frequency = (-383.861, 'cm^-1'), +) + +# ======= =========== =========== =========== =============== +# Temp. k (TST) Tunneling k (TST+T) Units +# ======= =========== =========== =========== =============== +# 300 K 1.677e+07 1 1.677e+07 s^-1 +# 400 K 8.206e+08 1 8.206e+08 s^-1 +# 500 K 8.867e+09 1 8.867e+09 s^-1 +# 600 K 4.433e+10 1 4.433e+10 s^-1 +# 800 K 3.408e+11 1 3.408e+11 s^-1 +# 1000 K 1.177e+12 1 1.177e+12 s^-1 +# 1500 K 6.267e+12 1 6.267e+12 s^-1 +# 2000 K 1.458e+13 1 1.458e+13 s^-1 +# ======= =========== =========== =========== =============== +kinetics( + label = 'dimetpropoxy = dimetpropoxy_betasci', + kinetics = Arrhenius( + A = (9.43418e+12, 's^-1'), + n = 0.361953, + Ea = (38.2618, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (303.03, 'K'), + Tmax = (2500, 'K'), + comment = 'Fitted to 59 data points; dA = *|/ 1.11869, dn = +|- 0.0147204, dEa = +|- 0.0809767 kJ/mol', + ), +) + diff --git a/examples/cantherm/reactions/23dimethylpropoxy/cantherm_dimetpropoxy.py b/examples/cantherm/reactions/23dimethylpropoxy/cantherm_dimetpropoxy.py new file mode 100644 index 0000000000..3506233e08 --- /dev/null +++ b/examples/cantherm/reactions/23dimethylpropoxy/cantherm_dimetpropoxy.py @@ -0,0 +1,30 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +title = 'dimetpropoxy intra-H migrations and decomposition pathways' + +description = \ +""" +NONE +""" + +modelChemistry = "M08SO" +frequencyScaleFactor = 0.983 +useHinderedRotors = True +useBondCorrections = False + +species('dimetpropoxy', './dimetpropoxy.py') +transitionState('dimetpropoxy_betasci', './dimetpropoxy_betasci.py') + +reaction( + label = 'dimetpropoxy = dimetpropoxy_betasci', + reactants = ['dimetpropoxy'], + products = ['dimetpropoxy'], + transitionState = 'dimetpropoxy_betasci', +# tunneling='Eckart', +) + +kinetics('dimetpropoxy = dimetpropoxy_betasci') + +statmech('dimetpropoxy_betasci') +statmech('dimetpropoxy') \ No newline at end of file diff --git a/examples/cantherm/reactions/23dimethylpropoxy/dimetpropoxy.out b/examples/cantherm/reactions/23dimethylpropoxy/dimetpropoxy.out new file mode 100644 index 0000000000..fda3954f75 --- /dev/null +++ b/examples/cantherm/reactions/23dimethylpropoxy/dimetpropoxy.out @@ -0,0 +1,36658 @@ + +Running Job 1 of 2 dimetpropoxy.in +qchem dimetpropoxy.in_4135.0 /scratch/edames/qchem4135/ 8 +/opt/qchem/bin/mpi/mpirun_qchem -machinefile /tmp/320656.1.normal1/hostfile -np 8 /opt/qchem/exe/qcprog.exe dimetpropoxy.in_4135.0 /scratch/edames/qchem4135/ + +Process 0 of 8 is on node24.cluster - thread support 0 +Process 4 of 8 is on node24.cluster - thread support 0 +Process 3 of 8 is on node24.cluster - thread support 0 +Process 1 of 8 is on node24.cluster - thread support 0 +Process 5 of 8 is on node24.cluster - thread support 0 +Process 2 of 8 is on node24.cluster - thread support 0 +Process 6 of 8 is on node24.cluster - thread support 0 +Process 7 of 8 is on node24.cluster - thread support 0 +initial socket setup ...start +initial socket setup ...done +now start server 0 ... +set process cleaner +set process cleaner +set process cleaner +set process cleaner +set process cleaner +set process cleaner + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014). + + Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, + T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, + M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, + P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, + G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, + K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, + S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, + R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, + L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, + Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, + Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, + C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, + C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, + S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, + N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, + J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, + D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, + S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, + A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, + M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, + S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, + B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, + W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, + H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, + J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, + C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, + V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, + J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, + G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, + A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, + D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, + N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang + + Q-Chem 4.2.0 for Intel X86 Linux + + Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jul 14 12:57:10 2014 + +Host: +0 + + Scratch files written to /scratch/edames/qchem4135.0// + May2514 8580_ilyak 4150 + Parallel job on 8 processors +Processing $rem in /opt/qchem/config/preferences. + MEM_TOTAL 2000 +Warning: disabling incdft. + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/forms1/BasisType.C, line 1209: + + Setting pure/cartesian flag to 2111 for general basis + + +Finally everything over in PARseQInput + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$rem +XC_GRID 000075000434 +JOBTYPE opt +EXCHANGE M08SO +SCF_ALGORITHM DIIS_GDM +BASIS gen +GUI=2 +UNRESTRICTED TRUE +CORRELATION NONE +$end + +$comment +c5h11o-2 +$end + +$molecule +0 2 +C 1.07821 -0.39495 -0.33846 +C 2.53589 -0.10631 0.02748 +C 3.02133 1.12400 -0.74920 +C 2.72762 0.08783 1.54722 +C 2.34991 -1.13608 2.37465 +O 4.09501 0.39247 1.82794 +H 0.94390 -0.41669 -1.42536 +H 0.40938 0.37156 0.06793 +H 0.75657 -1.36771 0.04537 +H 3.15168 -0.95394 -0.30092 +H 2.44060 2.01388 -0.48386 +H 2.92102 0.96386 -1.82829 +H 4.07689 1.33327 -0.54853 +H 2.13439 0.94389 1.88871 +H 2.96557 -1.99973 2.10010 +H 1.29617 -1.40299 2.26115 +H 2.53753 -0.94463 3.43719 +$end + +$basis +H 0 +S 3 1.00 +3.386500000000E+01 2.549380000000E-02 +5.094790000000E+00 1.903730000000E-01 +1.158790000000E+00 8.521610000000E-01 +S 1 1.00 +3.258400000000E-01 1.000000000000E+00 +S 1 1.00 +1.027410000000E-01 1.000000000000E+00 +S 1 1.00 +3.600000000000E-02 1.000000000000E+00 +P 1 1.00 +1.500000000000E+00 1.000000000000E+00 +P 1 1.00 +3.750000000000E-01 1.000000000000E+00 +**** +C 0 +S 6 1.00 +4.563240000000E+03 1.966650000000E-03 +6.820240000000E+02 1.523060000000E-02 +1.549730000000E+02 7.612690000000E-02 +4.445530000000E+01 2.608010000000E-01 +1.302900000000E+01 6.164620000000E-01 +1.827730000000E+00 2.210060000000E-01 +S 3 1.00 +2.096420000000E+01 1.146600000000E-01 +4.803310000000E+00 9.199990000000E-01 +1.459330000000E+00 -3.030680000000E-03 +S 1 1.00 +4.834560000000E-01 1.000000000000E+00 +S 1 1.00 +1.455850000000E-01 1.000000000000E+00 +S 1 1.00 +4.380000000000E-02 1.000000000000E+00 +P 3 1.00 +2.096420000000E+01 4.024870000000E-02 +4.803310000000E+00 2.375940000000E-01 +1.459330000000E+00 8.158540000000E-01 +P 1 1.00 +4.834560000000E-01 1.000000000000E+00 +P 1 1.00 +1.455850000000E-01 1.000000000000E+00 +P 1 1.00 +4.380000000000E-02 1.000000000000E+00 +D 1 1.00 +1.252000000000E+00 1.000000000000E+00 +D 1 1.00 +3.130000000000E-01 1.000000000000E+00 +F 1 1.00 +8.000000000000E-01 1.000000000000E+00 +**** +O 0 +S 6 1.00 +8.588500000000E+03 1.895150000000E-03 +1.297230000000E+03 1.438590000000E-02 +2.992960000000E+02 7.073200000000E-02 +8.737710000000E+01 2.400010000000E-01 +2.567890000000E+01 5.947970000000E-01 +3.740040000000E+00 2.808020000000E-01 +S 3 1.00 +4.211750000000E+01 1.138890000000E-01 +9.628370000000E+00 9.208110000000E-01 +2.853320000000E+00 -3.274470000000E-03 +S 1 1.00 +9.056610000000E-01 1.000000000000E+00 +S 1 1.00 +2.556110000000E-01 1.000000000000E+00 +S 1 1.00 +8.450000000000E-02 1.000000000000E+00 +P 3 1.00 +4.211750000000E+01 3.651140000000E-02 +9.628370000000E+00 2.371530000000E-01 +2.853320000000E+00 8.197020000000E-01 +P 1 1.00 +9.056610000000E-01 1.000000000000E+00 +P 1 1.00 +2.556110000000E-01 1.000000000000E+00 +P 1 1.00 +8.450000000000E-02 1.000000000000E+00 +D 1 1.00 +2.584000000000E+00 1.000000000000E+00 +D 1 1.00 +6.460000000000E-01 1.000000000000E+00 +F 1 1.00 +1.400000000000E+00 1.000000000000E+00 +**** +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2722701804 -1.4087106684 0.0782005491 + 2 C -0.6539346788 -0.0690061560 -0.3278895179 + 3 C -1.6176992900 1.0672831297 0.0361859491 + 4 C 0.7313552956 0.1526584018 0.3170111805 + 5 C 1.7671228199 -0.8940748419 -0.0789636787 + 6 O 1.2436553912 1.4311049919 -0.0631040495 + 7 H -2.2978729092 -1.4965858123 -0.2963397230 + 8 H -1.3016730460 -1.5163919692 1.1679547370 + 9 H -0.7059293335 -2.2495329686 -0.3332793176 + 10 H -0.5417321671 -0.0541407600 -1.4200022032 + 11 H -1.7917467823 1.1074884059 1.1167552754 + 12 H -2.5854584806 0.9259407987 -0.4573792830 + 13 H -1.2290839188 2.0395605624 -0.2830694073 + 14 H 0.6343386036 0.1606101055 1.4087531411 + 15 H 1.9336101070 -0.8903419543 -1.1618183824 + 16 H 1.4765284517 -1.9012388523 0.2303367497 + 17 H 2.7323325477 -0.6631066820 0.3856539157 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 251.9002771050 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + +Total QAlloc Memory Limit 2000 MB +Mega-Array Size 61 MB +MEM_STATIC part 62 MB + A cutoff of 1.0D-12 yielded 9194 shell pairs + There are 47700 function pairs ( 57415 Cartesian) + Smallest overlap matrix eigenvalue = 1.57E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000067 hartrees + Guess MOs from core Hamiltonian diagonalization + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -183.8890222920 9.59E-02 + 2 -195.0321236766 4.39E-02 + 3 -202.1549646545 6.47E-02 + 4 -246.5302130663 3.62E-02 + 5 -267.1346450716 1.75E-02 + 6 -269.2820396447 1.27E-02 + 7 -272.0300437813 3.62E-03 Done DIIS. Switching to GDM + 8 -272.1153188039 1.40E-01 Descent step + 9 -272.1875558721 1.96E-02 Normal BFGS step + 10 -272.1982596464 1.08E-02 Normal BFGS step + 11 -272.1986602405 3.84E-03 Normal BFGS step + 12 -272.1989228431 1.85E-03 Normal BFGS step + 13 -272.1989396311 4.64E-04 Normal BFGS step + 14 -272.1989408657 1.50E-04 Normal BFGS step + 15 -272.1989412951 1.34E-04 Normal BFGS step + 16 -272.1989413882 1.21E-04 Normal BFGS step + 17 -272.1989414608 1.25E-04 Normal BFGS step + 18 -272.1989415190 1.25E-04 Normal BFGS step + 19 -272.1989416121 1.24E-04 Normal BFGS step + 20 -272.1989417994 1.34E-04 Normal BFGS step + 21 -272.1989421517 1.61E-04 Normal BFGS step + 22 -272.1989426694 1.61E-04 Normal BFGS step + 23 -272.1989431232 9.86E-05 Normal BFGS step + 24 -272.1989432988 2.51E-05 Normal BFGS step + 25 -272.1989433238 6.53E-06 Normal BFGS step + 26 -272.1989433265 3.21E-06 Normal BFGS step + 27 -272.1989433270 9.58E-07 Normal BFGS step + 28 -272.1989433270 2.43E-07 Normal BFGS step + 29 -272.1989433271 9.85E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.121682065621023E-009 + 30 -272.1989433270 4.03E-08 Normal BFGS step + 31 -272.1989433270 2.14E-08 Normal BFGS step + 32 -272.1989433271 5.13E-09 Convergence criterion met + --------------------------------------- + = 0.7531 + SCF time: CPU 2364.17 s wall 2376.97 s + SCF energy in the final basis set = -272.1989433271 + Total energy in the final basis set = -272.1989433271 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.614 -10.558 -10.505 -10.504 -10.490 -10.483 -1.132 -0.910 + -0.841 -0.778 -0.719 -0.655 -0.569 -0.547 -0.528 -0.523 + -0.478 -0.470 -0.460 -0.456 -0.433 -0.418 -0.405 -0.391 + -0.363 + -- Virtual -- + -0.026 -0.013 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.051 0.063 0.068 0.072 0.082 0.090 + 0.102 0.114 0.120 0.123 0.125 0.130 0.132 0.138 + 0.142 0.148 0.159 0.161 0.168 0.179 0.186 0.190 + 0.195 0.218 0.221 0.230 0.240 0.248 0.260 0.274 + 0.281 0.295 0.299 0.300 0.305 0.318 0.327 0.338 + 0.345 0.369 0.387 0.420 0.442 0.454 0.463 0.480 + 0.493 0.509 0.531 0.543 0.558 0.560 0.564 0.574 + 0.576 0.579 0.587 0.597 0.603 0.623 0.630 0.632 + 0.652 0.667 0.682 0.692 0.699 0.705 0.711 0.724 + 0.769 0.786 0.795 0.839 0.866 0.872 0.890 0.900 + 0.926 0.947 0.963 0.995 1.005 1.026 1.054 1.067 + 1.079 1.095 1.104 1.116 1.125 1.135 1.156 1.159 + 1.171 1.190 1.197 1.209 1.233 1.247 1.258 1.275 + 1.296 1.300 1.307 1.313 1.328 1.341 1.354 1.367 + 1.379 1.390 1.410 1.420 1.439 1.463 1.477 1.487 + 1.505 1.517 1.543 1.556 1.569 1.577 1.588 1.607 + 1.609 1.626 1.660 1.664 1.698 1.722 1.759 1.802 + 1.807 1.839 2.092 2.127 2.354 2.408 2.412 2.459 + 2.511 2.540 2.575 2.595 2.627 2.676 2.684 2.720 + 2.731 2.743 2.777 2.826 2.856 2.877 2.905 2.914 + 2.931 2.942 2.955 2.975 3.001 3.009 3.010 3.043 + 3.074 3.130 3.147 3.170 3.188 3.203 3.214 3.257 + 3.274 3.290 3.306 3.324 3.344 3.374 3.386 3.396 + 3.411 3.429 3.457 3.488 3.502 3.538 3.548 3.563 + 3.584 3.601 3.625 3.649 3.659 3.698 3.717 3.740 + 3.744 3.761 3.768 3.798 3.823 3.868 3.881 3.916 + 3.938 3.943 3.958 3.973 3.979 4.007 4.013 4.036 + 4.070 4.089 4.098 4.143 4.164 4.167 4.171 4.199 + 4.203 4.224 4.235 4.248 4.319 4.343 4.357 4.365 + 4.387 4.411 4.420 4.452 4.476 4.480 4.519 4.539 + 4.573 4.577 4.650 4.655 4.682 4.695 4.727 4.844 + 4.974 4.985 5.041 5.141 5.188 5.223 5.262 5.312 + 5.376 5.378 5.408 5.487 5.548 5.564 5.596 5.625 + 5.647 5.663 5.671 5.776 5.802 6.494 6.793 6.802 + 7.198 7.254 7.543 24.066 24.124 24.195 24.235 24.277 + 49.740 + + Beta MOs + -- Occupied -- +-19.589 -10.559 -10.504 -10.503 -10.490 -10.483 -1.076 -0.903 + -0.832 -0.778 -0.713 -0.649 -0.545 -0.545 -0.519 -0.501 + -0.470 -0.465 -0.450 -0.448 -0.419 -0.403 -0.398 -0.345 + -- Virtual -- + -0.090 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.082 + 0.091 0.102 0.116 0.120 0.123 0.124 0.130 0.132 + 0.139 0.142 0.147 0.160 0.160 0.168 0.180 0.186 + 0.191 0.196 0.219 0.221 0.232 0.240 0.248 0.262 + 0.275 0.281 0.297 0.299 0.301 0.304 0.317 0.328 + 0.344 0.345 0.373 0.387 0.420 0.443 0.454 0.465 + 0.481 0.493 0.509 0.532 0.543 0.558 0.560 0.564 + 0.573 0.576 0.578 0.587 0.597 0.603 0.624 0.628 + 0.631 0.653 0.667 0.682 0.692 0.699 0.706 0.711 + 0.724 0.772 0.787 0.795 0.840 0.866 0.873 0.890 + 0.900 0.926 0.950 0.964 0.996 1.005 1.026 1.055 + 1.067 1.085 1.096 1.108 1.118 1.128 1.135 1.159 + 1.171 1.186 1.192 1.200 1.214 1.233 1.249 1.258 + 1.275 1.296 1.300 1.308 1.315 1.330 1.342 1.357 + 1.368 1.382 1.393 1.412 1.421 1.441 1.465 1.478 + 1.489 1.506 1.519 1.545 1.558 1.572 1.580 1.590 + 1.608 1.612 1.634 1.661 1.669 1.699 1.726 1.768 + 1.817 1.841 1.862 2.102 2.140 2.366 2.409 2.413 + 2.459 2.509 2.538 2.575 2.593 2.625 2.670 2.683 + 2.713 2.728 2.740 2.771 2.822 2.851 2.875 2.899 + 2.914 2.929 2.940 2.953 2.969 2.998 3.003 3.007 + 3.042 3.073 3.129 3.147 3.167 3.186 3.201 3.212 + 3.255 3.270 3.289 3.304 3.322 3.343 3.370 3.384 + 3.393 3.408 3.426 3.456 3.481 3.498 3.535 3.546 + 3.562 3.581 3.594 3.616 3.641 3.657 3.689 3.710 + 3.735 3.741 3.757 3.762 3.794 3.819 3.864 3.876 + 3.912 3.935 3.940 3.956 3.968 3.977 4.005 4.011 + 4.035 4.068 4.083 4.096 4.142 4.161 4.166 4.170 + 4.196 4.201 4.224 4.235 4.244 4.313 4.332 4.357 + 4.361 4.384 4.410 4.415 4.450 4.471 4.476 4.518 + 4.538 4.572 4.577 4.641 4.652 4.678 4.691 4.720 + 4.845 5.006 5.091 5.125 5.173 5.236 5.277 5.312 + 5.338 5.366 5.398 5.422 5.485 5.559 5.570 5.599 + 5.625 5.644 5.658 5.670 5.766 5.820 6.446 6.887 + 6.963 7.222 7.321 7.539 24.065 24.123 24.195 24.232 + 24.274 49.741 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.700625 -0.004929 + 2 C -0.076861 0.010740 + 3 C -0.645543 0.004987 + 4 C -0.250417 -0.041377 + 5 C -0.712377 0.031121 + 6 O -0.103284 0.930075 + 7 H 0.205477 0.000598 + 8 H 0.223151 -0.000227 + 9 H 0.190686 0.000054 + 10 H 0.287916 0.002675 + 11 H 0.208141 0.000439 + 12 H 0.196310 -0.000347 + 13 H 0.213303 0.001606 + 14 H 0.316005 0.053049 + 15 H 0.224275 -0.002108 + 16 H 0.205189 0.012919 + 17 H 0.218656 0.000726 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6464 Y -2.0336 Z 0.3249 + Tot 2.1585 + Quadrupole Moments (Debye-Ang) + XX -40.2717 XY -3.4048 YY -43.0375 + XZ 0.4587 YZ 0.5041 ZZ -39.0898 + Octopole Moments (Debye-Ang^2) + XXX 5.1271 XXY -3.7817 XYY -2.0195 + YYY -0.2561 XXZ -1.7137 XYZ 0.1340 + YYZ 0.2185 XZZ 2.1659 YZZ 1.4420 + ZZZ 0.5468 + Hexadecapole Moments (Debye-Ang^3) + XXXX -503.4031 XXXY 0.6066 XXYY -152.0714 + XYYY -4.9539 YYYY -341.1344 XXXZ 5.8651 + XXYZ -0.2876 XYYZ 0.8838 YYYZ 0.2459 + XXZZ -99.1214 XYZZ 1.3247 YYZZ -72.8663 + XZZZ -1.9275 YZZZ 0.7861 ZZZZ -86.3954 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.6566603 3.6992246 3.2561182 -2.8878034 -3.6256609 -6.4730427 + 2 2.2024614 1.0152548 -1.2291376 2.6415636 2.3468137 -11.4744184 + 3 0.3703387 0.5189505 -0.3283847 -1.1890911 0.1021299 1.7344553 + 7 8 9 10 11 12 + 1 3.8375784 0.4517505 -1.5422983 -0.0888499 1.3122272 3.7236937 + 2 0.9535885 1.2736470 3.4799158 -0.1461114 -0.9058134 -0.1302182 + 3 1.1198076 -3.7268901 1.2330551 5.0563726 -3.6471024 1.5283518 + 13 14 15 16 17 + 1 -0.5451266 0.2317145 -1.3160603 0.2680817 -3.9582068 + 2 -3.9624814 -0.1572481 0.5259830 3.9316502 -0.3654495 + 3 1.0218228 -5.1960333 3.7689342 -0.8795397 -1.4871772 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0038829 0.0061706 -0.0027797 0.0078712 -0.0134558 0.0037032 + 2 0.0023988 -0.0010505 -0.0024638 -0.0235584 -0.0019551 0.0239232 + 3 0.0023999 -0.0024001 0.0013301 0.0156591 0.0030101 -0.0065982 + 7 8 9 10 11 12 + 1 0.0011637 0.0003072 -0.0010010 -0.0050128 0.0003901 0.0011362 + 2 -0.0011347 -0.0001393 0.0025829 0.0005176 0.0005552 0.0014303 + 3 0.0000275 -0.0030360 -0.0004311 0.0019171 -0.0031109 -0.0000020 + 13 14 15 16 17 + 1 -0.0021254 0.0003176 0.0030806 0.0039237 0.0001933 + 2 -0.0012054 0.0003168 0.0001731 -0.0002624 -0.0001285 + 3 -0.0004110 -0.0071303 0.0016837 -0.0013304 -0.0015775 + Max gradient component = 2.392E-02 + RMS gradient = 6.143E-03 + Gradient time: CPU 80.89 s wall 80.90 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 116 0 0 0 0 0 0 + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.2722701804 -1.4087106684 0.0782005491 + 2 C -0.6539346788 -0.0690061560 -0.3278895179 + 3 C -1.6176992900 1.0672831297 0.0361859491 + 4 C 0.7313552956 0.1526584018 0.3170111805 + 5 C 1.7671228199 -0.8940748419 -0.0789636787 + 6 O 1.2436553912 1.4311049919 -0.0631040495 + 7 H -2.2978729092 -1.4965858123 -0.2963397230 + 8 H -1.3016730460 -1.5163919692 1.1679547370 + 9 H -0.7059293335 -2.2495329686 -0.3332793176 + 10 H -0.5417321671 -0.0541407600 -1.4200022032 + 11 H -1.7917467823 1.1074884059 1.1167552754 + 12 H -2.5854584806 0.9259407987 -0.4573792830 + 13 H -1.2290839188 2.0395605624 -0.2830694073 + 14 H 0.6343386036 0.1606101055 1.4087531411 + 15 H 1.9336101070 -0.8903419543 -1.1618183824 + 16 H 1.4765284517 -1.9012388523 0.2303367497 + 17 H 2.7323325477 -0.6631066820 0.3856539157 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.198943327 + + + Attempting to Generate Delocalized Internal Coordinates + GETINT wrote B to file, NVib is 45 + calling HSSCONV + HCONV 3*NATOMS: 51 + wrote HINT to file + writing hessian + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003353 0.004707 0.005160 0.005888 0.036383 0.042228 + 0.046384 0.051003 0.051291 0.054953 0.055249 0.055614 + 0.056282 0.056308 0.058074 0.096296 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.165249 0.169794 0.170129 0.232369 0.281640 + 0.290751 0.293886 0.299013 0.339085 0.341202 0.341474 + 0.341751 0.341836 0.341897 0.341979 0.342146 0.342802 + 0.343439 0.344765 0.411675 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00395997 + Step Taken. Stepsize is 0.186734 + + Maximum Tolerance Cnvgd? + Gradient 0.010759 0.000300 NO + Displacement 0.058280 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.235312 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2567317177 -1.4224154139 0.0750662785 + 2 C -0.6636409165 -0.0696761138 -0.3398079138 + 3 C -1.6099550811 1.0757533510 0.0384181758 + 4 C 0.7065670572 0.1591143624 0.3065620144 + 5 C 1.7590655932 -0.8804533742 -0.0858332253 + 6 O 1.2448930394 1.3938805029 -0.0660129163 + 7 H -2.2801864772 -1.5238773962 -0.3063432738 + 8 H -1.2999501596 -1.5082755644 1.1709377612 + 9 H -0.6739801404 -2.2693816959 -0.3095207822 + 10 H -0.5127659031 -0.0573111142 -1.4310398501 + 11 H -1.7871231736 1.0916045397 1.1239309371 + 12 H -2.5799261620 0.9536452507 -0.4599642350 + 13 H -1.1935114638 2.0477552214 -0.2544089029 + 14 H 0.6082910498 0.1679771686 1.4091509955 + 15 H 1.8964509761 -0.8918449010 -1.1745589376 + 16 H 1.4393040954 -1.8746682949 0.2423032665 + 17 H 2.7247418139 -0.6503107974 0.3801265433 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 253.0262043179 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000066 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9202 shell pairs + There are 47768 function pairs ( 57503 Cartesian) + Smallest overlap matrix eigenvalue = 1.53E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 49 + Numerical integral = 48.984623792481 + Relative error = -0.0313800153 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.2091395656 6.82E-04 Done DIIS. Switching to GDM + 2 -272.2011800632 4.58E-03 Normal BFGS step + 3 -272.2013370946 2.03E-03 Normal BFGS step + 4 -272.2013926991 1.57E-03 Normal BFGS step + 5 -272.2014058526 7.34E-04 Normal BFGS step + 6 -272.2014109876 7.70E-04 Normal BFGS step + 7 -272.2014131879 7.76E-04 Normal BFGS step + 8 -272.2014149528 7.63E-04 Normal BFGS step + 9 -272.2014188343 6.91E-04 Normal BFGS step + 10 -272.2014248001 7.15E-04 Normal BFGS step + 11 -272.2014328459 8.74E-04 Normal BFGS step + 12 -272.2014398059 5.98E-04 Normal BFGS step + 13 -272.2014426268 2.23E-04 Normal BFGS step + 14 -272.2014431153 2.85E-05 Normal BFGS step + 15 -272.2014431541 1.33E-05 Normal BFGS step + 16 -272.2014431584 4.30E-06 Normal BFGS step + 17 -272.2014431593 1.47E-06 Normal BFGS step + 18 -272.2014431594 6.90E-07 Normal BFGS step + 19 -272.2014431595 1.24E-07 Normal BFGS step + 20 -272.2014431595 9.65E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.302976588944294E-009 + 21 -272.2014431595 3.16E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.302976588944294E-009 + 22 -272.2014431594 8.02E-09 Convergence criterion met + --------------------------------------- + = 0.7533 + SCF time: CPU 1644.98 s wall 1649.11 s + SCF energy in the final basis set = -272.2014431594 + Total energy in the final basis set = -272.2014431594 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.610 -10.555 -10.507 -10.505 -10.492 -10.485 -1.141 -0.910 + -0.839 -0.779 -0.719 -0.654 -0.572 -0.549 -0.530 -0.523 + -0.480 -0.469 -0.460 -0.456 -0.434 -0.417 -0.406 -0.387 + -0.360 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.082 0.089 + 0.103 0.115 0.120 0.123 0.124 0.129 0.133 0.138 + 0.142 0.147 0.159 0.161 0.168 0.180 0.185 0.190 + 0.198 0.218 0.220 0.229 0.240 0.249 0.263 0.274 + 0.281 0.295 0.298 0.301 0.307 0.319 0.327 0.340 + 0.348 0.368 0.390 0.419 0.443 0.457 0.463 0.481 + 0.494 0.511 0.534 0.544 0.555 0.560 0.566 0.572 + 0.578 0.579 0.587 0.598 0.605 0.621 0.630 0.632 + 0.651 0.662 0.681 0.690 0.702 0.703 0.711 0.723 + 0.769 0.785 0.795 0.838 0.868 0.875 0.887 0.901 + 0.925 0.944 0.968 0.994 1.007 1.026 1.054 1.063 + 1.080 1.096 1.102 1.115 1.121 1.135 1.154 1.159 + 1.171 1.185 1.197 1.207 1.231 1.245 1.259 1.276 + 1.297 1.303 1.309 1.311 1.329 1.342 1.354 1.369 + 1.383 1.390 1.406 1.420 1.436 1.461 1.480 1.486 + 1.504 1.511 1.541 1.555 1.567 1.581 1.589 1.611 + 1.612 1.624 1.665 1.668 1.701 1.725 1.760 1.813 + 1.817 1.849 2.098 2.142 2.384 2.406 2.419 2.463 + 2.522 2.546 2.578 2.601 2.639 2.679 2.691 2.724 + 2.735 2.745 2.787 2.820 2.858 2.879 2.905 2.918 + 2.927 2.939 2.960 2.978 3.006 3.010 3.016 3.043 + 3.079 3.128 3.148 3.177 3.179 3.208 3.221 3.256 + 3.279 3.290 3.308 3.322 3.343 3.366 3.384 3.394 + 3.411 3.436 3.459 3.493 3.506 3.539 3.549 3.565 + 3.591 3.596 3.626 3.650 3.666 3.698 3.710 3.738 + 3.747 3.763 3.772 3.799 3.823 3.871 3.877 3.913 + 3.932 3.949 3.961 3.978 3.980 4.005 4.009 4.036 + 4.065 4.091 4.093 4.135 4.153 4.164 4.172 4.194 + 4.199 4.222 4.233 4.248 4.308 4.338 4.369 4.372 + 4.395 4.409 4.425 4.444 4.462 4.490 4.508 4.530 + 4.569 4.572 4.648 4.651 4.679 4.705 4.719 4.847 + 4.977 4.992 5.051 5.158 5.200 5.242 5.288 5.331 + 5.383 5.394 5.407 5.485 5.543 5.562 5.585 5.609 + 5.639 5.651 5.664 5.822 5.861 6.592 6.805 6.817 + 7.233 7.274 7.559 24.064 24.122 24.182 24.234 24.305 + 49.763 + + Beta MOs + -- Occupied -- +-19.585 -10.556 -10.505 -10.505 -10.492 -10.485 -1.087 -0.904 + -0.830 -0.778 -0.713 -0.648 -0.547 -0.545 -0.519 -0.502 + -0.469 -0.465 -0.451 -0.449 -0.419 -0.405 -0.401 -0.342 + -- Virtual -- + -0.090 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.025 0.029 0.047 0.051 0.063 0.068 0.071 0.081 + 0.091 0.103 0.116 0.120 0.123 0.124 0.129 0.132 + 0.138 0.142 0.147 0.159 0.161 0.169 0.180 0.185 + 0.191 0.199 0.218 0.220 0.230 0.240 0.250 0.265 + 0.275 0.281 0.298 0.298 0.302 0.307 0.318 0.329 + 0.345 0.348 0.372 0.390 0.419 0.444 0.457 0.464 + 0.481 0.494 0.511 0.535 0.544 0.556 0.560 0.566 + 0.572 0.578 0.578 0.587 0.597 0.606 0.622 0.628 + 0.632 0.652 0.662 0.681 0.690 0.702 0.704 0.711 + 0.723 0.772 0.786 0.796 0.839 0.868 0.876 0.887 + 0.902 0.925 0.947 0.970 0.994 1.007 1.026 1.055 + 1.063 1.086 1.098 1.104 1.117 1.126 1.136 1.159 + 1.170 1.182 1.188 1.199 1.212 1.231 1.248 1.259 + 1.276 1.298 1.301 1.310 1.314 1.329 1.343 1.358 + 1.369 1.383 1.395 1.409 1.421 1.437 1.463 1.479 + 1.489 1.505 1.513 1.542 1.557 1.571 1.584 1.591 + 1.612 1.613 1.631 1.665 1.673 1.702 1.729 1.767 + 1.831 1.844 1.877 2.107 2.153 2.394 2.406 2.423 + 2.462 2.520 2.543 2.579 2.599 2.636 2.674 2.689 + 2.720 2.731 2.738 2.780 2.818 2.855 2.877 2.901 + 2.916 2.926 2.938 2.958 2.974 3.003 3.005 3.011 + 3.043 3.078 3.127 3.147 3.174 3.177 3.206 3.218 + 3.254 3.275 3.288 3.304 3.321 3.342 3.364 3.382 + 3.390 3.407 3.433 3.459 3.483 3.502 3.538 3.546 + 3.562 3.584 3.592 3.617 3.645 3.664 3.688 3.703 + 3.732 3.744 3.759 3.766 3.796 3.819 3.862 3.874 + 3.910 3.929 3.947 3.958 3.973 3.978 4.003 4.008 + 4.034 4.063 4.086 4.091 4.134 4.150 4.163 4.172 + 4.191 4.195 4.223 4.233 4.245 4.303 4.326 4.364 + 4.372 4.394 4.407 4.417 4.442 4.461 4.481 4.506 + 4.528 4.568 4.571 4.640 4.649 4.674 4.701 4.712 + 4.847 5.012 5.092 5.133 5.180 5.246 5.292 5.328 + 5.358 5.375 5.405 5.424 5.489 5.547 5.575 5.590 + 5.609 5.639 5.650 5.662 5.812 5.873 6.542 6.895 + 6.979 7.241 7.352 7.549 24.063 24.121 24.181 24.232 + 24.300 49.763 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.693809 -0.005028 + 2 C -0.071323 0.018628 + 3 C -0.633016 0.005752 + 4 C -0.269315 -0.049644 + 5 C -0.692209 0.048423 + 6 O -0.108345 0.912516 + 7 H 0.206713 0.001116 + 8 H 0.224628 -0.000128 + 9 H 0.189437 -0.000244 + 10 H 0.278510 0.002530 + 11 H 0.205720 0.000179 + 12 H 0.197207 -0.000768 + 13 H 0.210173 0.001414 + 14 H 0.307642 0.050488 + 15 H 0.224628 -0.002845 + 16 H 0.205510 0.017267 + 17 H 0.217848 0.000342 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7054 Y -2.0143 Z 0.3099 + Tot 2.1566 + Quadrupole Moments (Debye-Ang) + XX -40.2724 XY -3.4010 YY -42.8771 + XZ 0.4451 YZ 0.5376 ZZ -39.2662 + Octopole Moments (Debye-Ang^2) + XXX 5.6388 XXY -3.5070 XYY -2.0520 + YYY 0.5520 XXZ -1.2523 XYZ 0.2030 + YYZ 0.3477 XZZ 2.1400 YZZ 1.4282 + ZZZ 0.7910 + Hexadecapole Moments (Debye-Ang^3) + XXXX -495.6875 XXXY 0.9132 XXYY -150.9928 + XYYY -4.1024 YYYY -338.0859 XXXZ 7.0649 + XXYZ -0.2152 XYYZ 1.1004 YYYZ -0.0570 + XXZZ -98.3704 XYZZ 1.1134 YYZZ -72.9918 + XZZZ -1.5834 YZZZ 0.7222 ZZZZ -87.4813 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.4260879 4.3386155 3.3265311 -2.4867600 -4.0317009 -6.7871391 + 2 2.3930366 1.0185186 -1.4340014 2.9348537 2.0787077 -11.4791249 + 3 0.4074197 0.9474830 -0.4059111 -1.3463579 0.2076054 1.7523471 + 7 8 9 10 11 12 + 1 3.8314051 0.5078204 -1.6151212 -0.3728287 1.3291627 3.7349970 + 2 0.9617425 1.1901099 3.5443698 -0.0992046 -0.8300245 -0.1418041 + 3 1.1387508 -3.7341366 1.0938011 5.0392571 -3.6720568 1.5328432 + 13 14 15 16 17 + 1 -0.6662743 0.2100401 -1.1573409 0.4272730 -4.0147679 + 2 -3.9927766 -0.2540287 0.5983745 3.8651815 -0.3539300 + 3 0.8849464 -5.1816614 3.8363406 -0.9520189 -1.5486517 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005182 0.0024606 0.0000879 0.0006399 -0.0073907 0.0016056 + 2 -0.0002041 0.0021101 0.0001984 -0.0167817 0.0027104 0.0093797 + 3 0.0009304 0.0000491 0.0010007 0.0011014 0.0019329 -0.0010707 + 7 8 9 10 11 12 + 1 0.0003568 0.0000270 0.0002082 -0.0005594 -0.0001869 0.0002097 + 2 0.0000005 -0.0003652 -0.0004717 -0.0000227 0.0004962 -0.0001960 + 3 -0.0001772 -0.0003040 -0.0001216 0.0001423 -0.0002012 -0.0004025 + 13 14 15 16 17 + 1 -0.0005721 0.0003905 0.0012442 0.0007150 0.0012818 + 2 0.0004443 0.0029153 -0.0001563 0.0000606 -0.0001179 + 3 -0.0001622 -0.0019373 -0.0001881 -0.0005428 -0.0000494 + Max gradient component = 1.678E-02 + RMS gradient = 3.042E-03 + Gradient time: CPU 78.42 s wall 78.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 116 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.2567317177 -1.4224154139 0.0750662785 + 2 C -0.6636409165 -0.0696761138 -0.3398079138 + 3 C -1.6099550811 1.0757533510 0.0384181758 + 4 C 0.7065670572 0.1591143624 0.3065620144 + 5 C 1.7590655932 -0.8804533742 -0.0858332253 + 6 O 1.2448930394 1.3938805029 -0.0660129163 + 7 H -2.2801864772 -1.5238773962 -0.3063432738 + 8 H -1.2999501596 -1.5082755644 1.1709377612 + 9 H -0.6739801404 -2.2693816959 -0.3095207822 + 10 H -0.5127659031 -0.0573111142 -1.4310398501 + 11 H -1.7871231736 1.0916045397 1.1239309371 + 12 H -2.5799261620 0.9536452507 -0.4599642350 + 13 H -1.1935114638 2.0477552214 -0.2544089029 + 14 H 0.6082910498 0.1679771686 1.4091509955 + 15 H 1.8964509761 -0.8918449010 -1.1745589376 + 16 H 1.4393040954 -1.8746682949 0.2423032665 + 17 H 2.7247418139 -0.6503107974 0.3801265433 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.201443159 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using BFGS Update + + 38 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003359 0.004718 0.005189 0.005848 0.036123 0.041508 + 0.046575 0.047088 0.053773 0.055059 0.055481 0.055725 + 0.056283 0.056754 0.058866 0.093394 0.145791 0.162473 + 0.164213 0.167121 0.173061 0.231406 0.279964 0.291035 + 0.291329 0.299838 0.334453 0.339250 0.341606 0.341779 + 0.341846 0.341971 0.342037 0.342562 0.343074 0.344677 + 0.352781 0.363939 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00104593 + Step Taken. Stepsize is 0.146487 + + Maximum Tolerance Cnvgd? + Gradient 0.004564 0.000300 NO + Displacement 0.068893 0.001200 NO + Energy change -0.002500 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.134033 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2613205733 -1.4223336479 0.0760346539 + 2 C -0.6681649935 -0.0733933850 -0.3449466230 + 3 C -1.6092153798 1.0735081414 0.0311361443 + 4 C 0.6987992479 0.1667518290 0.3109365779 + 5 C 1.7685269741 -0.8699657396 -0.0909400631 + 6 O 1.2496369238 1.3731125280 -0.0572670544 + 7 H -2.2874126854 -1.5236257003 -0.3006551526 + 8 H -1.3037203086 -1.4947678557 1.1743045752 + 9 H -0.6802031089 -2.2735700654 -0.3002446064 + 10 H -0.5017315872 -0.0636426802 -1.4350544020 + 11 H -1.7866027345 1.0770332201 1.1178974307 + 12 H -2.5807743545 0.9662043704 -0.4681907981 + 13 H -1.1742653193 2.0412509347 -0.2485652998 + 14 H 0.5987947777 0.1393944879 1.4190106651 + 15 H 1.8786491955 -0.8849072888 -1.1823290197 + 16 H 1.4475771139 -1.8605116551 0.2507722005 + 17 H 2.7329692422 -0.6290217628 0.3671067070 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 253.4045527391 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000065 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9200 shell pairs + There are 47758 function pairs ( 57491 Cartesian) + Smallest overlap matrix eigenvalue = 1.53E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.2070964881 4.96E-04 Done DIIS. Switching to GDM + 2 -272.2018903542 4.01E-03 Normal BFGS step + 3 -272.2019746757 1.47E-03 Normal BFGS step + 4 -272.2020146578 1.13E-03 Normal BFGS step + 5 -272.2020261602 9.99E-04 Normal BFGS step + 6 -272.2020303117 9.81E-04 Normal BFGS step + 7 -272.2020340476 9.47E-04 Normal BFGS step + 8 -272.2020379586 8.80E-04 Normal BFGS step + 9 -272.2020459664 8.97E-04 Normal BFGS step + 10 -272.2020545016 9.07E-04 Normal BFGS step + 11 -272.2020605753 5.68E-04 Normal BFGS step + 12 -272.2020626129 2.20E-04 Normal BFGS step + 13 -272.2020630197 7.08E-05 Normal BFGS step + 14 -272.2020630844 1.30E-05 Normal BFGS step + 15 -272.2020630894 7.46E-06 Normal BFGS step + 16 -272.2020630903 2.71E-06 Normal BFGS step + 17 -272.2020630904 6.40E-07 Normal BFGS step + 18 -272.2020630904 1.38E-07 Normal BFGS step + 19 -272.2020630904 5.56E-08 Normal BFGS step + 20 -272.2020630905 3.43E-08 Normal BFGS step + 21 -272.2020630905 1.38E-08 Normal BFGS step + 22 -272.2020630906 2.84E-09 Convergence criterion met + --------------------------------------- + = 0.7536 + SCF time: CPU 1648.60 s wall 1651.79 s + SCF energy in the final basis set = -272.2020630906 + Total energy in the final basis set = -272.2020630906 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.509 -10.506 -10.493 -10.486 -1.147 -0.910 + -0.838 -0.780 -0.718 -0.653 -0.574 -0.550 -0.530 -0.523 + -0.482 -0.469 -0.461 -0.456 -0.437 -0.416 -0.407 -0.383 + -0.358 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.124 0.129 0.132 0.138 + 0.142 0.147 0.159 0.161 0.168 0.179 0.185 0.191 + 0.199 0.218 0.220 0.228 0.240 0.251 0.266 0.272 + 0.280 0.295 0.299 0.302 0.309 0.318 0.327 0.340 + 0.348 0.368 0.391 0.419 0.443 0.458 0.463 0.481 + 0.494 0.512 0.534 0.543 0.554 0.560 0.566 0.572 + 0.578 0.579 0.587 0.598 0.607 0.621 0.630 0.631 + 0.651 0.661 0.680 0.690 0.702 0.704 0.711 0.722 + 0.769 0.784 0.793 0.836 0.867 0.877 0.887 0.902 + 0.925 0.945 0.970 0.994 1.008 1.025 1.051 1.062 + 1.078 1.095 1.100 1.113 1.121 1.136 1.153 1.159 + 1.171 1.182 1.195 1.204 1.229 1.244 1.259 1.274 + 1.296 1.302 1.307 1.313 1.330 1.343 1.353 1.370 + 1.383 1.391 1.406 1.423 1.434 1.458 1.482 1.484 + 1.501 1.511 1.541 1.554 1.565 1.582 1.588 1.609 + 1.610 1.623 1.664 1.670 1.701 1.726 1.756 1.814 + 1.827 1.858 2.100 2.156 2.401 2.406 2.422 2.468 + 2.526 2.546 2.577 2.600 2.644 2.679 2.691 2.724 + 2.737 2.750 2.788 2.819 2.857 2.878 2.901 2.919 + 2.925 2.937 2.960 2.984 3.004 3.010 3.018 3.042 + 3.077 3.126 3.147 3.174 3.180 3.207 3.225 3.251 + 3.281 3.289 3.305 3.321 3.342 3.362 3.382 3.399 + 3.411 3.436 3.460 3.489 3.508 3.538 3.551 3.567 + 3.589 3.597 3.624 3.649 3.669 3.703 3.710 3.736 + 3.747 3.763 3.775 3.797 3.819 3.868 3.876 3.912 + 3.930 3.949 3.962 3.978 3.984 4.004 4.009 4.037 + 4.061 4.085 4.093 4.130 4.147 4.161 4.174 4.190 + 4.200 4.223 4.232 4.250 4.294 4.337 4.369 4.375 + 4.398 4.411 4.423 4.445 4.457 4.491 4.499 4.526 + 4.567 4.573 4.636 4.649 4.679 4.705 4.719 4.848 + 4.978 4.996 5.055 5.170 5.203 5.245 5.302 5.344 + 5.377 5.401 5.409 5.495 5.543 5.563 5.583 5.607 + 5.638 5.647 5.661 5.856 5.905 6.651 6.810 6.825 + 7.251 7.284 7.565 24.064 24.119 24.180 24.238 24.313 + 49.779 + + Beta MOs + -- Occupied -- +-19.584 -10.556 -10.507 -10.505 -10.493 -10.486 -1.094 -0.904 + -0.828 -0.779 -0.712 -0.648 -0.548 -0.544 -0.520 -0.503 + -0.470 -0.464 -0.453 -0.450 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.090 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.025 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.116 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.161 0.169 0.180 0.185 + 0.191 0.200 0.218 0.221 0.230 0.240 0.252 0.266 + 0.274 0.280 0.298 0.299 0.302 0.309 0.318 0.329 + 0.346 0.348 0.373 0.392 0.419 0.444 0.459 0.464 + 0.481 0.494 0.512 0.535 0.543 0.554 0.560 0.566 + 0.572 0.577 0.579 0.587 0.596 0.607 0.621 0.628 + 0.630 0.652 0.661 0.679 0.690 0.702 0.704 0.711 + 0.723 0.772 0.785 0.794 0.837 0.868 0.877 0.888 + 0.903 0.925 0.947 0.972 0.995 1.008 1.025 1.052 + 1.062 1.084 1.096 1.103 1.115 1.127 1.136 1.158 + 1.169 1.180 1.184 1.198 1.208 1.229 1.248 1.259 + 1.275 1.296 1.301 1.307 1.316 1.330 1.344 1.356 + 1.370 1.382 1.396 1.408 1.424 1.436 1.459 1.481 + 1.488 1.502 1.512 1.542 1.556 1.568 1.586 1.591 + 1.610 1.611 1.629 1.664 1.674 1.703 1.730 1.762 + 1.837 1.847 1.889 2.113 2.165 2.404 2.409 2.427 + 2.467 2.524 2.542 2.578 2.597 2.640 2.675 2.688 + 2.720 2.734 2.739 2.782 2.817 2.854 2.876 2.897 + 2.917 2.925 2.935 2.958 2.979 2.999 3.007 3.015 + 3.042 3.077 3.126 3.147 3.172 3.178 3.206 3.222 + 3.250 3.278 3.287 3.301 3.320 3.340 3.359 3.380 + 3.394 3.408 3.433 3.459 3.478 3.504 3.536 3.550 + 3.563 3.582 3.594 3.616 3.644 3.667 3.690 3.705 + 3.730 3.744 3.760 3.770 3.794 3.815 3.857 3.874 + 3.908 3.928 3.948 3.960 3.976 3.980 4.002 4.008 + 4.035 4.059 4.082 4.090 4.129 4.144 4.161 4.173 + 4.186 4.195 4.223 4.232 4.247 4.290 4.325 4.365 + 4.375 4.397 4.408 4.414 4.443 4.457 4.481 4.498 + 4.525 4.565 4.572 4.629 4.646 4.673 4.702 4.711 + 4.848 5.013 5.091 5.136 5.184 5.241 5.294 5.332 + 5.362 5.382 5.411 5.435 5.500 5.546 5.576 5.591 + 5.608 5.638 5.648 5.662 5.850 5.911 6.601 6.898 + 6.987 7.252 7.366 7.553 24.064 24.118 24.180 24.237 + 24.308 49.779 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.682354 -0.004475 + 2 C -0.084174 0.025387 + 3 C -0.628610 0.006038 + 4 C -0.270906 -0.055225 + 5 C -0.672207 0.067559 + 6 O -0.114392 0.896173 + 7 H 0.206657 0.001648 + 8 H 0.223886 -0.000077 + 9 H 0.188613 -0.000470 + 10 H 0.273265 0.002137 + 11 H 0.205766 0.000021 + 12 H 0.197946 -0.001102 + 13 H 0.208460 0.001205 + 14 H 0.300534 0.044630 + 15 H 0.224169 -0.003502 + 16 H 0.205441 0.020397 + 17 H 0.217904 -0.000344 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7224 Y -2.0214 Z 0.2834 + Tot 2.1653 + Quadrupole Moments (Debye-Ang) + XX -40.1729 XY -3.4146 YY -42.8211 + XZ 0.4660 YZ 0.4872 ZZ -39.3827 + Octopole Moments (Debye-Ang^2) + XXX 5.8208 XXY -3.4497 XYY -2.0132 + YYY 0.8889 XXZ -1.0675 XYZ 0.1964 + YYZ 0.2278 XZZ 2.0627 YZZ 1.3508 + ZZZ 0.6666 + Hexadecapole Moments (Debye-Ang^3) + XXXX -495.3692 XXXY 0.6870 XXYY -150.6990 + XYYY -4.1151 YYYY -334.3960 XXXZ 7.3863 + XXYZ -0.2265 XYYZ 1.0710 YYYZ -0.2932 + XXZZ -98.9424 XYZZ 0.8310 YYZZ -72.7184 + XZZZ -1.8202 YZZZ 0.6652 ZZZZ -88.2776 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3778456 4.4243902 3.4252625 -2.1602277 -4.2020785 -7.0204337 + 2 2.4690032 1.0360058 -1.4639243 2.8780017 2.0009092 -11.5450128 + 3 0.4205349 1.1583732 -0.3469210 -1.5540707 0.1799137 1.8080496 + 7 8 9 10 11 12 + 1 3.8483763 0.5098733 -1.6126558 -0.4690667 1.3249625 3.7569539 + 2 0.9539622 1.1306111 3.5664373 -0.0690444 -0.7766162 -0.1799550 + 3 1.1089748 -3.7392471 1.0626526 5.0248273 -3.6758034 1.5258496 + 13 14 15 16 17 + 1 -0.7549849 0.1824877 -1.0263507 0.4387217 -4.0430758 + 2 -3.9845546 -0.0779191 0.6097420 3.8422080 -0.3898539 + 3 0.8309208 -5.1325101 3.8725245 -1.0008739 -1.5431949 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000834 -0.0001797 0.0004410 -0.0003190 -0.0011426 0.0003024 + 2 -0.0004315 0.0019287 -0.0002139 -0.0055869 0.0031023 0.0008272 + 3 -0.0003445 0.0014152 -0.0002551 -0.0039757 0.0017247 0.0007443 + 7 8 9 10 11 12 + 1 -0.0002370 -0.0000020 0.0001197 0.0004410 -0.0000091 -0.0003257 + 2 0.0000939 0.0000095 -0.0002954 -0.0000595 -0.0000962 -0.0002788 + 3 -0.0000678 0.0004641 0.0000310 -0.0003709 0.0004147 -0.0001346 + 13 14 15 16 17 + 1 0.0003814 0.0004199 -0.0000899 -0.0001260 0.0004090 + 2 0.0000021 0.0015518 -0.0001731 -0.0000996 -0.0002806 + 3 -0.0000304 0.0009597 -0.0004707 -0.0002525 0.0001485 + Max gradient component = 5.587E-03 + RMS gradient = 1.205E-03 + Gradient time: CPU 81.83 s wall 81.88 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 116 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.2613205733 -1.4223336479 0.0760346539 + 2 C -0.6681649935 -0.0733933850 -0.3449466230 + 3 C -1.6092153798 1.0735081414 0.0311361443 + 4 C 0.6987992479 0.1667518290 0.3109365779 + 5 C 1.7685269741 -0.8699657396 -0.0909400631 + 6 O 1.2496369238 1.3731125280 -0.0572670544 + 7 H -2.2874126854 -1.5236257003 -0.3006551526 + 8 H -1.3037203086 -1.4947678557 1.1743045752 + 9 H -0.6802031089 -2.2735700654 -0.3002446064 + 10 H -0.5017315872 -0.0636426802 -1.4350544020 + 11 H -1.7866027345 1.0770332201 1.1178974307 + 12 H -2.5807743545 0.9662043704 -0.4681907981 + 13 H -1.1742653193 2.0412509347 -0.2485652998 + 14 H 0.5987947777 0.1393944879 1.4190106651 + 15 H 1.8786491955 -0.8849072888 -1.1823290197 + 16 H 1.4475771139 -1.8605116551 0.2507722005 + 17 H 2.7329692422 -0.6290217628 0.3671067070 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.202063091 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using BFGS Update + + 39 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003378 0.004726 0.005194 0.005742 0.033296 0.037217 + 0.045260 0.046884 0.053362 0.055292 0.055552 0.055663 + 0.056293 0.056816 0.059919 0.094889 0.147799 0.161136 + 0.162354 0.166503 0.166948 0.173649 0.238109 0.261320 + 0.288195 0.293484 0.297917 0.339154 0.340384 0.341603 + 0.341788 0.341884 0.341983 0.342218 0.342949 0.344138 + 0.344659 0.349426 0.376990 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00017957 + Step Taken. Stepsize is 0.074003 + + Maximum Tolerance Cnvgd? + Gradient 0.001779 0.000300 NO + Displacement 0.033053 0.001200 NO + Energy change -0.000620 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077541 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2528997632 -1.4200624567 0.0755707852 + 2 C -0.6663554818 -0.0696851916 -0.3453491841 + 3 C -1.6124512817 1.0751486900 0.0295851215 + 4 C 0.6986746726 0.1748986403 0.3173831039 + 5 C 1.7638390920 -0.8742211362 -0.0928488747 + 6 O 1.2562360502 1.3700894115 -0.0568861059 + 7 H -2.2777727469 -1.5275260141 -0.3019675159 + 8 H -1.2963912662 -1.4913229132 1.1734948587 + 9 H -0.6666590212 -2.2680908985 -0.2990440019 + 10 H -0.4966906297 -0.0591163452 -1.4345015983 + 11 H -1.7925977406 1.0764238264 1.1155719371 + 12 H -2.5824646001 0.9670326984 -0.4713852598 + 13 H -1.1808459515 2.0451478938 -0.2469413139 + 14 H 0.5946087940 0.1286515227 1.4241811822 + 15 H 1.8619607059 -0.8940209514 -1.1845286660 + 16 H 1.4400313666 -1.8598428417 0.2606723120 + 17 H 2.7313202318 -0.6319882036 0.3559991554 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 253.4618279066 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000065 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9200 shell pairs + There are 47758 function pairs ( 57491 Cartesian) + Smallest overlap matrix eigenvalue = 1.54E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.2063815974 2.09E-04 Done DIIS. Switching to GDM + 2 -272.2021269659 1.72E-03 Normal BFGS step + 3 -272.2021408771 7.61E-04 Normal BFGS step + 4 -272.2021507618 6.19E-04 Normal BFGS step + 5 -272.2021530775 5.99E-04 Normal BFGS step + 6 -272.2021544332 5.61E-04 Normal BFGS step + 7 -272.2021556348 5.14E-04 Normal BFGS step + 8 -272.2021572554 4.66E-04 Normal BFGS step + 9 -272.2021603511 4.78E-04 Normal BFGS step + 10 -272.2021627856 3.65E-04 Normal BFGS step + 11 -272.2021639159 2.22E-04 Normal BFGS step + 12 -272.2021641827 7.92E-05 Normal BFGS step + 13 -272.2021642397 3.56E-05 Normal BFGS step + 14 -272.2021642452 7.74E-06 Normal BFGS step + 15 -272.2021642461 2.21E-06 Normal BFGS step + 16 -272.2021642462 5.52E-07 Normal BFGS step + 17 -272.2021642462 2.88E-07 Normal BFGS step + 18 -272.2021642462 1.10E-07 Normal BFGS step + 19 -272.2021642462 3.31E-08 Normal BFGS step + 20 -272.2021642463 1.43E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 4.959406271071165E-009 + 21 -272.2021642462 2.85E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 1580.79 s wall 1583.41 s + SCF energy in the final basis set = -272.2021642462 + Total energy in the final basis set = -272.2021642462 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.653 -0.574 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.462 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.147 0.159 0.160 0.168 0.179 0.184 0.191 + 0.199 0.218 0.221 0.228 0.241 0.252 0.266 0.272 + 0.280 0.296 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.463 0.481 + 0.494 0.512 0.534 0.543 0.553 0.560 0.566 0.571 + 0.578 0.580 0.587 0.598 0.607 0.620 0.629 0.631 + 0.651 0.660 0.680 0.690 0.701 0.704 0.710 0.723 + 0.769 0.784 0.793 0.835 0.867 0.877 0.887 0.902 + 0.925 0.945 0.971 0.994 1.007 1.025 1.053 1.062 + 1.079 1.096 1.100 1.113 1.121 1.136 1.153 1.159 + 1.170 1.182 1.196 1.203 1.229 1.245 1.260 1.274 + 1.296 1.301 1.305 1.314 1.330 1.344 1.353 1.370 + 1.383 1.391 1.405 1.423 1.433 1.457 1.482 1.484 + 1.501 1.511 1.539 1.555 1.564 1.584 1.589 1.610 + 1.611 1.623 1.663 1.671 1.703 1.725 1.755 1.814 + 1.831 1.859 2.101 2.162 2.403 2.406 2.420 2.467 + 2.528 2.544 2.577 2.599 2.643 2.678 2.690 2.722 + 2.737 2.749 2.788 2.819 2.856 2.877 2.900 2.918 + 2.926 2.936 2.959 2.985 3.003 3.010 3.017 3.041 + 3.077 3.125 3.147 3.171 3.182 3.206 3.225 3.251 + 3.279 3.288 3.307 3.323 3.341 3.360 3.381 3.401 + 3.410 3.437 3.459 3.485 3.509 3.538 3.552 3.568 + 3.587 3.597 3.626 3.647 3.671 3.707 3.710 3.735 + 3.748 3.764 3.777 3.796 3.817 3.866 3.876 3.911 + 3.929 3.947 3.962 3.978 3.985 4.003 4.012 4.038 + 4.058 4.081 4.092 4.130 4.143 4.161 4.175 4.190 + 4.199 4.224 4.234 4.250 4.293 4.336 4.367 4.378 + 4.401 4.412 4.424 4.446 4.459 4.488 4.500 4.524 + 4.566 4.576 4.631 4.648 4.679 4.702 4.720 4.847 + 4.978 4.997 5.055 5.174 5.201 5.242 5.305 5.346 + 5.369 5.404 5.408 5.505 5.545 5.564 5.584 5.607 + 5.639 5.649 5.665 5.865 5.916 6.666 6.811 6.825 + 7.254 7.285 7.568 24.066 24.117 24.180 24.239 24.313 + 49.783 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.648 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.450 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.025 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.116 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.191 0.200 0.218 0.221 0.229 0.241 0.253 0.267 + 0.274 0.280 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.628 + 0.631 0.652 0.660 0.680 0.690 0.702 0.704 0.710 + 0.723 0.772 0.786 0.793 0.836 0.867 0.877 0.887 + 0.903 0.925 0.947 0.973 0.995 1.008 1.025 1.054 + 1.062 1.085 1.097 1.102 1.115 1.128 1.137 1.158 + 1.168 1.180 1.184 1.198 1.207 1.229 1.249 1.260 + 1.275 1.295 1.301 1.306 1.316 1.331 1.345 1.356 + 1.370 1.382 1.396 1.407 1.424 1.435 1.458 1.483 + 1.486 1.502 1.512 1.541 1.556 1.567 1.588 1.591 + 1.611 1.613 1.628 1.663 1.675 1.705 1.729 1.761 + 1.838 1.850 1.890 2.114 2.169 2.403 2.412 2.425 + 2.466 2.527 2.540 2.578 2.596 2.639 2.673 2.688 + 2.719 2.735 2.737 2.782 2.818 2.854 2.876 2.895 + 2.916 2.926 2.934 2.957 2.981 2.997 3.009 3.014 + 3.041 3.077 3.125 3.147 3.169 3.181 3.204 3.223 + 3.250 3.276 3.286 3.303 3.323 3.339 3.358 3.379 + 3.396 3.406 3.434 3.459 3.475 3.505 3.536 3.551 + 3.565 3.581 3.595 3.618 3.642 3.669 3.692 3.706 + 3.729 3.745 3.761 3.771 3.794 3.813 3.856 3.874 + 3.907 3.927 3.947 3.960 3.974 3.981 4.001 4.011 + 4.036 4.057 4.078 4.088 4.129 4.141 4.160 4.175 + 4.187 4.195 4.224 4.233 4.247 4.289 4.324 4.365 + 4.377 4.400 4.409 4.415 4.443 4.458 4.479 4.499 + 4.523 4.563 4.575 4.624 4.645 4.674 4.700 4.712 + 4.848 5.011 5.089 5.137 5.184 5.236 5.290 5.332 + 5.357 5.387 5.411 5.443 5.506 5.548 5.578 5.592 + 5.608 5.640 5.649 5.666 5.860 5.920 6.615 6.897 + 6.988 7.255 7.367 7.554 24.065 24.116 24.180 24.237 + 24.307 49.783 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680517 -0.004235 + 2 C -0.087458 0.028752 + 3 C -0.632222 0.005833 + 4 C -0.276961 -0.056089 + 5 C -0.663663 0.075677 + 6 O -0.117228 0.890777 + 7 H 0.207283 0.001900 + 8 H 0.225276 -0.000017 + 9 H 0.189196 -0.000570 + 10 H 0.275133 0.001900 + 11 H 0.205670 -0.000030 + 12 H 0.198056 -0.001220 + 13 H 0.207999 0.001213 + 14 H 0.299553 0.039630 + 15 H 0.225575 -0.003820 + 16 H 0.206194 0.020990 + 17 H 0.218115 -0.000692 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7417 Y -2.0303 Z 0.2756 + Tot 2.1790 + Quadrupole Moments (Debye-Ang) + XX -40.1822 XY -3.4482 YY -42.7825 + XZ 0.4728 YZ 0.4635 ZZ -39.4167 + Octopole Moments (Debye-Ang^2) + XXX 5.6848 XXY -3.5139 XYY -2.1121 + YYY 0.8441 XXZ -1.0355 XYZ 0.2013 + YYZ 0.1694 XZZ 1.9465 YZZ 1.2406 + ZZZ 0.5751 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1785 XXXY 1.1960 XXYY -150.4830 + XYYY -3.7064 YYYY -334.1455 XXXZ 7.3320 + XXYZ -0.1783 XYYZ 1.0273 YYYZ -0.4887 + XXZZ -98.9049 XYZZ 0.9037 YYZZ -72.7618 + XZZZ -1.9189 YZZZ 0.6341 ZZZZ -88.5380 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3537633 4.4511526 3.4210749 -2.1364756 -4.1709265 -7.1307690 + 2 2.4420075 1.0594036 -1.4599046 2.7971962 1.9960484 -11.5789939 + 3 0.4537898 1.1379333 -0.3405963 -1.7031578 0.1740205 1.9202926 + 7 8 9 10 11 12 + 1 3.8478081 0.5068893 -1.6376452 -0.4896128 1.3402223 3.7531464 + 2 0.9794688 1.1264829 3.5585217 -0.0729398 -0.7673867 -0.1804967 + 3 1.1155985 -3.7401029 1.0543499 5.0292427 -3.6705150 1.5271800 + 13 14 15 16 17 + 1 -0.7355559 0.1998391 -0.9750532 0.4594449 -4.0573027 + 2 -3.9915762 0.0187902 0.6276838 3.8406545 -0.3949598 + 3 0.8205392 -5.1092271 3.8857906 -1.0425511 -1.5125871 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003068 -0.0001968 0.0001032 -0.0004475 0.0002654 0.0000415 + 2 -0.0002593 0.0004159 0.0001813 -0.0003658 0.0011580 -0.0003283 + 3 -0.0003346 0.0008085 -0.0002398 -0.0019430 0.0005790 0.0000914 + 7 8 9 10 11 12 + 1 -0.0000628 -0.0000022 0.0001385 0.0003110 -0.0000288 -0.0000477 + 2 0.0000811 0.0000859 -0.0001177 -0.0001229 -0.0000979 -0.0000800 + 3 0.0000094 0.0002149 0.0001120 -0.0002392 0.0002209 0.0000855 + 13 14 15 16 17 + 1 0.0001640 0.0000029 -0.0001285 -0.0002215 -0.0001974 + 2 0.0000038 0.0000585 -0.0001661 -0.0003432 -0.0001032 + 3 0.0000571 0.0008293 -0.0001761 -0.0001724 0.0000971 + Max gradient component = 1.943E-03 + RMS gradient = 4.111E-04 + Gradient time: CPU 79.04 s wall 79.19 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 116 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.2528997632 -1.4200624567 0.0755707852 + 2 C -0.6663554818 -0.0696851916 -0.3453491841 + 3 C -1.6124512817 1.0751486900 0.0295851215 + 4 C 0.6986746726 0.1748986403 0.3173831039 + 5 C 1.7638390920 -0.8742211362 -0.0928488747 + 6 O 1.2562360502 1.3700894115 -0.0568861059 + 7 H -2.2777727469 -1.5275260141 -0.3019675159 + 8 H -1.2963912662 -1.4913229132 1.1734948587 + 9 H -0.6666590212 -2.2680908985 -0.2990440019 + 10 H -0.4966906297 -0.0591163452 -1.4345015983 + 11 H -1.7925977406 1.0764238264 1.1155719371 + 12 H -2.5824646001 0.9670326984 -0.4713852598 + 13 H -1.1808459515 2.0451478938 -0.2469413139 + 14 H 0.5946087940 0.1286515227 1.4241811822 + 15 H 1.8619607059 -0.8940209514 -1.1845286660 + 16 H 1.4400313666 -1.8598428417 0.2606723120 + 17 H 2.7313202318 -0.6319882036 0.3559991554 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.202164246 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using BFGS Update + + 40 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003354 0.004729 0.005049 0.005340 0.035898 0.039413 + 0.044649 0.047664 0.052519 0.054817 0.055340 0.055711 + 0.056282 0.056338 0.058268 0.094920 0.148558 0.159515 + 0.160684 0.163596 0.165882 0.167296 0.175161 0.229409 + 0.253638 0.287114 0.294929 0.299217 0.337042 0.339228 + 0.341379 0.341614 0.341885 0.341979 0.342231 0.342551 + 0.343061 0.345055 0.345648 0.371853 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003375 + Step Taken. Stepsize is 0.061045 + + Maximum Tolerance Cnvgd? + Gradient 0.000669 0.000300 NO + Displacement 0.041307 0.001200 NO + Energy change -0.000101 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.075109 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2574006323 -1.4194322289 0.0782015388 + 2 C -0.6650261249 -0.0718101711 -0.3428933141 + 3 C -1.6115504583 1.0753249554 0.0254340283 + 4 C 0.6996067392 0.1722960197 0.3253440088 + 5 C 1.7675237356 -0.8727683769 -0.0964858321 + 6 O 1.2534044613 1.3709099299 -0.0413784916 + 7 H -2.2828300032 -1.5226569960 -0.2986636928 + 8 H -1.3001801037 -1.4924664353 1.1756971544 + 9 H -0.6757715848 -2.2693759272 -0.2986925621 + 10 H -0.4936423379 -0.0621563237 -1.4312627476 + 11 H -1.7948178922 1.0823756538 1.1105011979 + 12 H -2.5799950765 0.9655433403 -0.4780726626 + 13 H -1.1803034071 2.0442865439 -0.2549844726 + 14 H 0.5949202599 0.1149651604 1.4301632018 + 15 H 1.8556625676 -0.8909903945 -1.1886851604 + 16 H 1.4538490553 -1.8590753094 0.2625723900 + 17 H 2.7380932323 -0.6234537095 0.3422113513 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 253.3777646323 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000065 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9200 shell pairs + There are 47758 function pairs ( 57491 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.2028918597 1.16E-04 Done DIIS. Switching to GDM + 2 -272.2021734260 4.76E-04 Normal BFGS step + 3 -272.2021785249 3.67E-04 Normal BFGS step + 4 -272.2021796060 1.56E-04 Normal BFGS step + 5 -272.2021799366 1.72E-04 Normal BFGS step + 6 -272.2021800524 1.49E-04 Normal BFGS step + 7 -272.2021801369 1.31E-04 Normal BFGS step + 8 -272.2021801983 1.10E-04 Normal BFGS step + 9 -272.2021802879 1.09E-04 Normal BFGS step + 10 -272.2021804675 8.97E-05 Normal BFGS step + 11 -272.2021806016 5.98E-05 Normal BFGS step + 12 -272.2021806505 3.18E-05 Normal BFGS step + 13 -272.2021806600 1.44E-05 Normal BFGS step + 14 -272.2021806613 5.51E-06 Normal BFGS step + 15 -272.2021806614 1.56E-06 Normal BFGS step + 16 -272.2021806615 2.87E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 6.581495341773103E-009 + 17 -272.2021806614 2.11E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 6.581495341773103E-009 + 18 -272.2021806614 4.09E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 6.581495341773103E-009 + 19 -272.2021806614 1.16E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 6.581495341773103E-009 + 20 -272.2021806612 3.70E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 1485.77 s wall 1490.42 s + SCF energy in the final basis set = -272.2021806612 + Total energy in the final basis set = -272.2021806612 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.556 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.837 -0.780 -0.718 -0.653 -0.574 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.147 0.159 0.160 0.168 0.179 0.184 0.191 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.271 + 0.279 0.295 0.300 0.303 0.309 0.318 0.328 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.553 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.629 0.630 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.768 0.785 0.793 0.835 0.866 0.877 0.887 0.902 + 0.926 0.945 0.972 0.995 1.007 1.025 1.053 1.062 + 1.077 1.095 1.100 1.113 1.122 1.135 1.154 1.160 + 1.170 1.180 1.195 1.203 1.230 1.244 1.260 1.274 + 1.296 1.301 1.304 1.313 1.330 1.344 1.353 1.370 + 1.383 1.391 1.405 1.424 1.434 1.455 1.481 1.485 + 1.500 1.513 1.539 1.554 1.564 1.584 1.588 1.608 + 1.611 1.622 1.661 1.671 1.703 1.724 1.754 1.814 + 1.831 1.859 2.099 2.163 2.403 2.406 2.418 2.467 + 2.529 2.544 2.574 2.596 2.641 2.677 2.688 2.722 + 2.737 2.749 2.786 2.819 2.855 2.876 2.900 2.918 + 2.925 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.075 3.125 3.147 3.171 3.182 3.204 3.225 3.251 + 3.279 3.289 3.306 3.322 3.340 3.360 3.382 3.402 + 3.409 3.436 3.457 3.485 3.510 3.538 3.553 3.567 + 3.587 3.596 3.623 3.647 3.672 3.707 3.711 3.734 + 3.747 3.764 3.777 3.797 3.816 3.867 3.875 3.911 + 3.929 3.946 3.962 3.976 3.985 4.002 4.011 4.038 + 4.056 4.079 4.091 4.129 4.142 4.160 4.175 4.190 + 4.199 4.225 4.234 4.249 4.294 4.335 4.366 4.379 + 4.402 4.411 4.424 4.444 4.458 4.487 4.500 4.523 + 4.566 4.575 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.240 5.306 5.344 + 5.365 5.403 5.407 5.507 5.547 5.564 5.585 5.608 + 5.640 5.650 5.665 5.865 5.916 6.667 6.811 6.825 + 7.254 7.284 7.567 24.066 24.116 24.181 24.238 24.311 + 49.783 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.508 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.826 -0.779 -0.711 -0.648 -0.548 -0.544 -0.521 -0.502 + -0.471 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.191 0.199 0.218 0.222 0.229 0.241 0.253 0.266 + 0.274 0.279 0.297 0.300 0.302 0.309 0.317 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.566 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.628 + 0.630 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.723 0.771 0.786 0.793 0.836 0.867 0.877 0.888 + 0.903 0.926 0.947 0.974 0.995 1.007 1.025 1.054 + 1.062 1.083 1.095 1.103 1.115 1.129 1.136 1.158 + 1.168 1.181 1.182 1.197 1.207 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.344 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.457 1.484 + 1.486 1.501 1.514 1.540 1.555 1.567 1.588 1.591 + 1.608 1.612 1.627 1.661 1.676 1.705 1.728 1.760 + 1.838 1.850 1.890 2.113 2.170 2.404 2.412 2.423 + 2.467 2.528 2.539 2.576 2.594 2.637 2.673 2.685 + 2.718 2.735 2.737 2.780 2.817 2.853 2.875 2.895 + 2.916 2.925 2.932 2.957 2.980 2.996 3.008 3.015 + 3.042 3.074 3.125 3.146 3.169 3.181 3.202 3.223 + 3.249 3.275 3.287 3.302 3.322 3.338 3.358 3.380 + 3.397 3.406 3.434 3.457 3.474 3.505 3.536 3.553 + 3.564 3.581 3.594 3.616 3.641 3.670 3.692 3.707 + 3.729 3.744 3.761 3.772 3.794 3.812 3.856 3.873 + 3.906 3.927 3.946 3.960 3.973 3.982 4.001 4.010 + 4.036 4.055 4.076 4.088 4.128 4.140 4.159 4.174 + 4.186 4.195 4.225 4.233 4.246 4.291 4.323 4.364 + 4.377 4.401 4.408 4.415 4.441 4.457 4.477 4.498 + 4.522 4.563 4.574 4.622 4.644 4.673 4.698 4.712 + 4.847 5.010 5.089 5.137 5.184 5.234 5.288 5.332 + 5.355 5.387 5.411 5.444 5.507 5.550 5.578 5.593 + 5.609 5.641 5.650 5.666 5.861 5.919 6.616 6.896 + 6.988 7.255 7.365 7.554 24.066 24.115 24.180 24.237 + 24.305 49.783 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679629 -0.004089 + 2 C -0.088509 0.029700 + 3 C -0.635170 0.005671 + 4 C -0.272980 -0.056450 + 5 C -0.663674 0.077586 + 6 O -0.117759 0.890099 + 7 H 0.206889 0.001978 + 8 H 0.224256 -0.000017 + 9 H 0.189241 -0.000588 + 10 H 0.275871 0.001833 + 11 H 0.206311 -0.000023 + 12 H 0.197864 -0.001255 + 13 H 0.208443 0.001295 + 14 H 0.300010 0.038045 + 15 H 0.224815 -0.003862 + 16 H 0.205961 0.020852 + 17 H 0.218061 -0.000773 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7345 Y -2.0363 Z 0.2571 + Tot 2.1799 + Quadrupole Moments (Debye-Ang) + XX -40.1528 XY -3.4445 YY -42.7936 + XZ 0.4434 YZ 0.4170 ZZ -39.4054 + Octopole Moments (Debye-Ang^2) + XXX 5.8043 XXY -3.4794 XYY -2.1115 + YYY 0.8266 XXZ -1.1750 XYZ 0.1404 + YYZ 0.0234 XZZ 1.9202 YZZ 1.2413 + ZZZ 0.2805 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.8275 XXXY 1.2740 XXYY -150.5375 + XYYY -3.8445 YYYY -334.0169 XXXZ 6.9110 + XXYZ -0.3074 XYYZ 0.8514 YYYZ -0.8276 + XXZZ -99.1391 XYZZ 0.8542 YYZZ -72.7099 + XZZZ -2.2555 YZZZ 0.3941 ZZZZ -88.5960 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3629912 4.4257923 3.4188880 -2.1581522 -4.1609264 -7.1103947 + 2 2.4289712 1.0749640 -1.4426651 2.7823835 2.0242477 -11.6154291 + 3 0.4581724 1.0849423 -0.3162481 -1.7022870 0.2019606 1.8314312 + 7 8 9 10 11 12 + 1 3.8494121 0.5065233 -1.6143122 -0.4961954 1.3474176 3.7443833 + 2 0.9679540 1.1368131 3.5620536 -0.0697548 -0.7882810 -0.1799242 + 3 1.1102105 -3.7411903 1.0683820 5.0262979 -3.6647459 1.5397902 + 13 14 15 16 17 + 1 -0.7314325 0.2028553 -0.9457074 0.4246713 -4.0658137 + 2 -3.9893631 0.0709272 0.6157365 3.8414281 -0.4200615 + 3 0.8449500 -5.1047276 3.8925803 -1.0665765 -1.4629419 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000647 -0.0000570 -0.0000105 -0.0001361 0.0003904 -0.0000726 + 2 -0.0000671 -0.0002273 0.0000335 0.0005807 0.0000237 -0.0002811 + 3 -0.0000950 0.0000935 -0.0001243 -0.0001801 0.0000037 0.0000182 + 7 8 9 10 11 12 + 1 0.0000167 -0.0000069 -0.0000760 0.0000094 0.0000063 0.0000303 + 2 -0.0000118 0.0000154 0.0000443 0.0000051 -0.0000376 0.0000405 + 3 0.0000496 0.0000544 0.0000312 -0.0000236 0.0000194 0.0000589 + 13 14 15 16 17 + 1 0.0000032 0.0000345 0.0000179 0.0000177 -0.0001026 + 2 0.0000091 -0.0000607 -0.0000679 -0.0000057 0.0000070 + 3 0.0000111 0.0001576 -0.0000300 -0.0000747 0.0000301 + Max gradient component = 5.807E-04 + RMS gradient = 1.253E-04 + Gradient time: CPU 80.71 s wall 80.65 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 116 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.2574006323 -1.4194322289 0.0782015388 + 2 C -0.6650261249 -0.0718101711 -0.3428933141 + 3 C -1.6115504583 1.0753249554 0.0254340283 + 4 C 0.6996067392 0.1722960197 0.3253440088 + 5 C 1.7675237356 -0.8727683769 -0.0964858321 + 6 O 1.2534044613 1.3709099299 -0.0413784916 + 7 H -2.2828300032 -1.5226569960 -0.2986636928 + 8 H -1.3001801037 -1.4924664353 1.1756971544 + 9 H -0.6757715848 -2.2693759272 -0.2986925621 + 10 H -0.4936423379 -0.0621563237 -1.4312627476 + 11 H -1.7948178922 1.0823756538 1.1105011979 + 12 H -2.5799950765 0.9655433403 -0.4780726626 + 13 H -1.1803034071 2.0442865439 -0.2549844726 + 14 H 0.5949202599 0.1149651604 1.4301632018 + 15 H 1.8556625676 -0.8909903945 -1.1886851604 + 16 H 1.4538490553 -1.8590753094 0.2625723900 + 17 H 2.7380932323 -0.6234537095 0.3422113513 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.202180661 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using BFGS Update + + 41 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003844 0.004291 0.004835 0.005366 0.035911 0.039778 + 0.044696 0.049000 0.051123 0.054188 0.055455 0.055842 + 0.055934 0.056321 0.057894 0.094431 0.148492 0.155127 + 0.160132 0.161612 0.162616 0.165387 0.168430 0.177276 + 0.220798 0.270434 0.290227 0.296043 0.305931 0.329834 + 0.339176 0.341377 0.341607 0.341911 0.342023 0.342225 + 0.342659 0.343093 0.345470 0.349339 0.370380 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000591 + Step Taken. Stepsize is 0.024578 + + Maximum Tolerance Cnvgd? + Gradient 0.000651 0.000300 NO + Displacement 0.010641 0.001200 NO + Energy change -0.000016 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.042814 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2540898244 -1.4185748884 0.0756286504 + 2 C -0.6641073225 -0.0692507079 -0.3429442347 + 3 C -1.6130070371 1.0753521104 0.0271038245 + 4 C 0.7006897712 0.1738701263 0.3255457979 + 5 C 1.7645908737 -0.8755423838 -0.0943867060 + 6 O 1.2569284018 1.3710072788 -0.0443494786 + 7 H -2.2792010430 -1.5231813021 -0.3017795777 + 8 H -1.2966715284 -1.4942607552 1.1728208276 + 9 H -0.6705492581 -2.2664581012 -0.3031981241 + 10 H -0.4934104181 -0.0577083860 -1.4312721119 + 11 H -1.7954576775 1.0822062989 1.1122030424 + 12 H -2.5815045069 0.9628243032 -0.4759026350 + 13 H -1.1848967471 2.0454520898 -0.2540287351 + 14 H 0.5955416796 0.1199285928 1.4299723535 + 15 H 1.8482378703 -0.8994308585 -1.1867393748 + 16 H 1.4505767772 -1.8589869004 0.2719231027 + 17 H 2.7378724193 -0.6257307860 0.3384093144 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 253.3813595736 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000065 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9199 shell pairs + There are 47755 function pairs ( 57488 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.2023415667 5.29E-05 Done DIIS. Switching to GDM + 2 -272.2021823787 1.95E-04 Normal BFGS step + 3 -272.2021836477 1.49E-04 Normal BFGS step + 4 -272.2021838198 7.62E-05 Normal BFGS step + 5 -272.2021838972 5.94E-05 Normal BFGS step + 6 -272.2021839160 4.91E-05 Normal BFGS step + 7 -272.2021839284 4.96E-05 Normal BFGS step + 8 -272.2021839370 4.85E-05 Normal BFGS step + 9 -272.2021839456 4.57E-05 Normal BFGS step + 10 -272.2021839727 3.97E-05 Normal BFGS step + 11 -272.2021839918 2.49E-05 Normal BFGS step + 12 -272.2021839998 1.41E-05 Normal BFGS step + 13 -272.2021840012 5.19E-06 Normal BFGS step + 14 -272.2021840014 2.04E-06 Normal BFGS step + 15 -272.2021840014 6.43E-07 Normal BFGS step + 16 -272.2021840016 1.09E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.174846139985087E-009 + 17 -272.2021840015 1.10E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.174846139985087E-009 + 18 -272.2021840015 2.97E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.174846139985087E-009 + 19 -272.2021840014 5.17E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 1435.25 s wall 1437.80 s + SCF energy in the final basis set = -272.2021840014 + Total energy in the final basis set = -272.2021840014 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.837 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.147 0.159 0.160 0.168 0.179 0.184 0.191 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.768 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.095 1.100 1.113 1.122 1.136 1.154 1.160 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.330 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.539 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.671 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.677 2.688 2.722 + 2.737 2.748 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.382 3.402 + 3.409 3.436 3.458 3.485 3.510 3.539 3.553 3.568 + 3.587 3.597 3.624 3.647 3.672 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.012 4.039 + 4.057 4.079 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.225 4.234 4.248 4.296 4.335 4.366 4.379 + 4.402 4.411 4.424 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.344 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.665 5.864 5.915 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.181 24.239 24.310 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.566 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.630 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.723 0.771 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.995 1.007 1.025 1.054 + 1.063 1.084 1.095 1.103 1.115 1.129 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.457 1.484 + 1.486 1.502 1.514 1.540 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.528 2.539 2.576 2.594 2.638 2.673 2.686 + 2.718 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.202 3.223 + 3.250 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.457 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.641 3.670 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.856 3.873 + 3.906 3.927 3.945 3.959 3.973 3.982 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.233 4.246 4.292 4.323 4.364 + 4.378 4.401 4.408 4.416 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.331 + 5.355 5.387 5.411 5.445 5.508 5.550 5.578 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.615 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680366 -0.004114 + 2 C -0.089344 0.029931 + 3 C -0.635838 0.005529 + 4 C -0.274734 -0.056308 + 5 C -0.663715 0.077341 + 6 O -0.117651 0.890634 + 7 H 0.206850 0.001978 + 8 H 0.225202 -0.000003 + 9 H 0.189818 -0.000586 + 10 H 0.277263 0.001830 + 11 H 0.206098 -0.000022 + 12 H 0.197579 -0.001245 + 13 H 0.208295 0.001312 + 14 H 0.300296 0.037600 + 15 H 0.225445 -0.003862 + 16 H 0.206521 0.020728 + 17 H 0.218281 -0.000743 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7408 Y -2.0352 Z 0.2615 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1691 XY -3.4544 YY -42.7912 + XZ 0.4536 YZ 0.4218 ZZ -39.4057 + Octopole Moments (Debye-Ang^2) + XXX 5.7208 XXY -3.5117 XYY -2.1454 + YYY 0.8183 XXZ -1.1588 XYZ 0.1514 + YYZ 0.0506 XZZ 1.8802 YZZ 1.2177 + ZZZ 0.3109 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.4945 XXXY 1.3998 XXYY -150.5358 + XYYY -3.7117 YYYY -334.2101 XXXZ 6.8325 + XXYZ -0.2937 XYYZ 0.8451 YYYZ -0.8915 + XXZZ -99.1143 XYZZ 0.8950 YYZZ -72.6922 + XZZZ -2.3029 YZZZ 0.3807 ZZZZ -88.5674 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3678538 4.4366014 3.4179578 -2.1827743 -4.1584711 -7.1209191 + 2 2.4114498 1.0832389 -1.4501300 2.7819216 2.0241142 -11.6040691 + 3 0.4774794 1.0485771 -0.3316609 -1.6963264 0.1895594 1.8655890 + 7 8 9 10 11 12 + 1 3.8480902 0.5008535 -1.6246623 -0.4948133 1.3470185 3.7433362 + 2 0.9746026 1.1469594 3.5548606 -0.0804711 -0.7876435 -0.1702907 + 3 1.1160596 -3.7394586 1.0741066 5.0288437 -3.6656682 1.5367033 + 13 14 15 16 17 + 1 -0.7196638 0.2065949 -0.9260038 0.4339228 -4.0749214 + 2 -3.9890748 0.0523420 0.6353479 3.8364739 -0.4196318 + 3 0.8475847 -5.1090065 3.8926943 -1.0933783 -1.4416984 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000097 0.0000442 -0.0000582 -0.0000571 0.0000858 0.0000180 + 2 0.0000872 -0.0001590 -0.0000027 0.0002338 -0.0001674 -0.0000007 + 3 0.0000372 -0.0000913 0.0000159 0.0002047 -0.0000690 -0.0000413 + 7 8 9 10 11 12 + 1 0.0000186 0.0000054 -0.0000042 -0.0000863 -0.0000010 0.0000026 + 2 -0.0000220 0.0000038 0.0000221 -0.0000190 0.0000015 0.0000156 + 3 0.0000162 -0.0000255 0.0000107 0.0000233 -0.0000210 0.0000070 + 13 14 15 16 17 + 1 -0.0000307 0.0000607 0.0000260 -0.0000130 -0.0000011 + 2 -0.0000303 -0.0000234 0.0000269 0.0000078 0.0000258 + 3 -0.0000123 -0.0000830 0.0000405 -0.0000281 0.0000159 + Max gradient component = 2.338E-04 + RMS gradient = 6.566E-05 + Gradient time: CPU 79.30 s wall 79.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 116 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.2540898244 -1.4185748884 0.0756286504 + 2 C -0.6641073225 -0.0692507079 -0.3429442347 + 3 C -1.6130070371 1.0753521104 0.0271038245 + 4 C 0.7006897712 0.1738701263 0.3255457979 + 5 C 1.7645908737 -0.8755423838 -0.0943867060 + 6 O 1.2569284018 1.3710072788 -0.0443494786 + 7 H -2.2792010430 -1.5231813021 -0.3017795777 + 8 H -1.2966715284 -1.4942607552 1.1728208276 + 9 H -0.6705492581 -2.2664581012 -0.3031981241 + 10 H -0.4934104181 -0.0577083860 -1.4312721119 + 11 H -1.7954576775 1.0822062989 1.1122030424 + 12 H -2.5815045069 0.9628243032 -0.4759026350 + 13 H -1.1848967471 2.0454520898 -0.2540287351 + 14 H 0.5955416796 0.1199285928 1.4299723535 + 15 H 1.8482378703 -0.8994308585 -1.1867393748 + 16 H 1.4505767772 -1.8589869004 0.2719231027 + 17 H 2.7378724193 -0.6257307860 0.3384093144 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.202184001 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using BFGS Update + + 42 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003042 0.004167 0.004866 0.005364 0.035124 0.039160 + 0.044676 0.049461 0.053559 0.054427 0.055420 0.055886 + 0.056309 0.056516 0.058664 0.092422 0.146484 0.158149 + 0.160026 0.160124 0.161021 0.162105 0.165940 0.173406 + 0.178331 0.234967 0.259265 0.288283 0.299147 0.304177 + 0.337365 0.339175 0.341396 0.341750 0.341940 0.342065 + 0.342129 0.342855 0.343673 0.345336 0.347945 0.375979 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000136 + Step Taken. Stepsize is 0.015963 + + Maximum Tolerance Cnvgd? + Gradient 0.000110 0.000300 YES + Displacement 0.010886 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.020261 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2534103872 -1.4187029145 0.0744255228 + 2 C -0.6638219592 -0.0686250171 -0.3427852615 + 3 C -1.6129595519 1.0755450606 0.0276218615 + 4 C 0.7007199534 0.1739624276 0.3258846128 + 5 C 1.7636663398 -0.8760484130 -0.0936484427 + 6 O 1.2571879877 1.3709577279 -0.0447041110 + 7 H -2.2784795076 -1.5232116760 -0.3031902243 + 8 H -1.2960098636 -1.4955523608 1.1715565530 + 9 H -0.6695272006 -2.2660406941 -0.3052247463 + 10 H -0.4924179492 -0.0561835194 -1.4310141197 + 11 H -1.7955349055 1.0821241907 1.1126947098 + 12 H -2.5813374736 0.9626167867 -0.4755978066 + 13 H -1.1851776647 2.0458985236 -0.2532804060 + 14 H 0.5950547780 0.1211608985 1.4303160805 + 15 H 1.8434872813 -0.9038726444 -1.1862396281 + 16 H 1.4516851991 -1.8583044526 0.2775224379 + 17 H 2.7384173537 -0.6242081931 0.3346689032 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 253.3952148316 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000065 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9198 shell pairs + There are 47750 function pairs ( 57482 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.2020939082 2.29E-05 Done DIIS. Switching to GDM + 2 -272.2021845830 1.00E-04 Normal BFGS step + 3 -272.2021848953 4.20E-05 Normal BFGS step + 4 -272.2021849206 3.47E-05 Normal BFGS step + 5 -272.2021849326 2.61E-05 Normal BFGS step + 6 -272.2021849342 2.64E-05 Normal BFGS step + 7 -272.2021849374 2.63E-05 Normal BFGS step + 8 -272.2021849433 2.48E-05 Normal BFGS step + 9 -272.2021849482 2.36E-05 Normal BFGS step + 10 -272.2021849532 2.35E-05 Normal BFGS step + 11 -272.2021849554 7.65E-06 Normal BFGS step + 12 -272.2021849558 2.63E-06 Normal BFGS step + 13 -272.2021849559 1.67E-06 Normal BFGS step + 14 -272.2021849560 8.19E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 15 -272.2021849559 2.10E-07 Normal BFGS step + 16 -272.2021849560 8.53E-08 Normal BFGS step + 17 -272.2021849560 2.15E-08 Normal BFGS step + 18 -272.2021849561 8.53E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 1365.66 s wall 1369.23 s + SCF energy in the final basis set = -272.2021849561 + Total energy in the final basis set = -272.2021849561 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680276 -0.004109 + 2 C -0.090571 0.030008 + 3 C -0.636023 0.005513 + 4 C -0.274107 -0.056274 + 5 C -0.664263 0.077187 + 6 O -0.117605 0.890900 + 7 H 0.206775 0.001979 + 8 H 0.225393 0.000002 + 9 H 0.190135 -0.000585 + 10 H 0.277716 0.001828 + 11 H 0.206020 -0.000023 + 12 H 0.197513 -0.001246 + 13 H 0.208266 0.001326 + 14 H 0.300238 0.037396 + 15 H 0.225610 -0.003854 + 16 H 0.206796 0.020669 + 17 H 0.218383 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7417 Y -2.0346 Z 0.2623 + Tot 2.1814 + Quadrupole Moments (Debye-Ang) + XX -40.1706 XY -3.4556 YY -42.7891 + XZ 0.4549 YZ 0.4213 ZZ -39.4082 + Octopole Moments (Debye-Ang^2) + XXX 5.7237 XXY -3.5107 XYY -2.1464 + YYY 0.8225 XXZ -1.1579 XYZ 0.1527 + YYZ 0.0554 XZZ 1.8677 YZZ 1.2086 + ZZZ 0.3101 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2236 XXXY 1.4442 XXYY -150.5087 + XYYY -3.6928 YYYY -334.3016 XXXZ 6.7812 + XXYZ -0.2985 XYYZ 0.8341 YYYZ -0.9446 + XXZZ -99.1074 XYZZ 0.8969 YYZZ -72.6848 + XZZZ -2.3426 YZZZ 0.3542 ZZZZ -88.5724 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3678910 4.4566508 3.4166984 -2.2005144 -4.1614504 -7.1189363 + 2 2.4090125 1.0905484 -1.4555053 2.7822050 2.0214633 -11.6020854 + 3 0.4869746 1.0293631 -0.3348666 -1.6917975 0.1887223 1.8727999 + 7 8 9 10 11 12 + 1 3.8479550 0.4993721 -1.6266835 -0.5019257 1.3478206 3.7427943 + 2 0.9747852 1.1515310 3.5536212 -0.0850761 -0.7870131 -0.1682918 + 3 1.1179574 -3.7384201 1.0765971 5.0278883 -3.6658947 1.5371644 + 13 14 15 16 17 + 1 -0.7184478 0.2102928 -0.9105341 0.4300534 -4.0810363 + 2 -3.9894148 0.0469755 0.6499317 3.8330203 -0.4257077 + 3 0.8465086 -5.1098754 3.8929495 -1.1104328 -1.4256380 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000026 0.0000723 -0.0000126 -0.0000285 -0.0000134 -0.0000083 + 2 0.0000343 -0.0000315 0.0000020 0.0000458 -0.0001017 0.0000195 + 3 0.0000520 -0.0000359 0.0000345 0.0001060 -0.0000411 -0.0000284 + 7 8 9 10 11 12 + 1 0.0000066 0.0000079 0.0000034 -0.0000464 0.0000007 -0.0000046 + 2 -0.0000175 -0.0000021 -0.0000134 -0.0000112 0.0000080 -0.0000139 + 3 0.0000063 -0.0000138 0.0000084 0.0000225 -0.0000214 -0.0000127 + 13 14 15 16 17 + 1 -0.0000233 0.0000264 0.0000164 -0.0000086 0.0000095 + 2 -0.0000081 0.0000131 0.0000384 0.0000187 0.0000195 + 3 -0.0000153 -0.0000771 0.0000181 -0.0000025 0.0000003 + Max gradient component = 1.060E-04 + RMS gradient = 3.301E-05 + Gradient time: CPU 79.19 s wall 79.19 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 116 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.2534103872 -1.4187029145 0.0744255228 + 2 C -0.6638219592 -0.0686250171 -0.3427852615 + 3 C -1.6129595519 1.0755450606 0.0276218615 + 4 C 0.7007199534 0.1739624276 0.3258846128 + 5 C 1.7636663398 -0.8760484130 -0.0936484427 + 6 O 1.2571879877 1.3709577279 -0.0447041110 + 7 H -2.2784795076 -1.5232116760 -0.3031902243 + 8 H -1.2960098636 -1.4955523608 1.1715565530 + 9 H -0.6695272006 -2.2660406941 -0.3052247463 + 10 H -0.4924179492 -0.0561835194 -1.4310141197 + 11 H -1.7955349055 1.0821241907 1.1126947098 + 12 H -2.5813374736 0.9626167867 -0.4755978066 + 13 H -1.1851776647 2.0458985236 -0.2532804060 + 14 H 0.5950547780 0.1211608985 1.4303160805 + 15 H 1.8434872813 -0.9038726444 -1.1862396281 + 16 H 1.4516851991 -1.8583044526 0.2775224379 + 17 H 2.7384173537 -0.6242081931 0.3346689032 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.202184956 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using BFGS Update + + 43 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.001859 0.004113 0.004774 0.005364 0.035532 0.038646 + 0.044814 0.049301 0.051322 0.054500 0.055537 0.055936 + 0.056208 0.056309 0.058014 0.094156 0.146619 0.158232 + 0.159797 0.160111 0.160622 0.160952 0.164763 0.166080 + 0.172584 0.178426 0.226971 0.268525 0.290616 0.301678 + 0.314601 0.329826 0.339180 0.341334 0.341751 0.341924 + 0.342035 0.342489 0.342938 0.343238 0.345521 0.350322 + 0.376643 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.016518 + + Maximum Tolerance Cnvgd? + Gradient 0.000081 0.000300 YES + Displacement 0.010857 0.001200 NO + Energy change -0.000001 0.000001 YES + + Final energy is -272.202184956085 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + +Z-matrix Print: +$molecule +0 2 +C +H 1 1.110730 +O 1 1.371054 2 110.418536 +C 1 1.538812 2 109.890301 3 124.470433 0 +H 4 1.101715 1 106.826646 2 177.197912 0 +C 4 1.531140 1 111.226525 2 57.368478 0 +H 6 1.096830 4 112.450105 1 66.891727 0 +H 6 1.097398 4 110.480908 1 -172.702691 0 +H 6 1.100644 4 110.370123 1 -53.983504 0 +C 4 1.532054 1 109.060562 2 -65.048359 0 +H 10 1.097037 4 110.921932 1 -56.243366 0 +H 10 1.097150 4 111.041642 1 -177.012679 0 +H 10 1.100345 4 110.223027 1 63.538745 0 +C 1 1.551897 2 107.565577 3 -112.709212 0 +H 14 1.094084 1 110.404948 2 63.493564 0 +H 14 1.095412 1 108.664790 2 -56.141843 0 +H 14 1.095856 1 109.669799 2 -175.954342 0 +$end + + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680276 -0.004109 + 2 C -0.090571 0.030008 + 3 C -0.636023 0.005513 + 4 C -0.274107 -0.056274 + 5 C -0.664263 0.077187 + 6 O -0.117605 0.890900 + 7 H 0.206775 0.001979 + 8 H 0.225393 0.000002 + 9 H 0.190135 -0.000585 + 10 H 0.277716 0.001828 + 11 H 0.206020 -0.000023 + 12 H 0.197513 -0.001246 + 13 H 0.208266 0.001326 + 14 H 0.300238 0.037396 + 15 H 0.225610 -0.003854 + 16 H 0.206796 0.020669 + 17 H 0.218383 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7417 Y -2.0346 Z 0.2623 + Tot 2.1814 + Quadrupole Moments (Debye-Ang) + XX -40.1706 XY -3.4556 YY -42.7891 + XZ 0.4549 YZ 0.4213 ZZ -39.4082 + Octopole Moments (Debye-Ang^2) + XXX 5.7237 XXY -3.5107 XYY -2.1464 + YYY 0.8225 XXZ -1.1579 XYZ 0.1527 + YYZ 0.0554 XZZ 1.8677 YZZ 1.2086 + ZZZ 0.3101 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2236 XXXY 1.4442 XXYY -150.5087 + XYYY -3.6928 YYYY -334.3016 XXXZ 6.7812 + XXYZ -0.2985 XYYZ 0.8341 YYYZ -0.9446 + XXZZ -99.1074 XYZZ 0.8969 YYZZ -72.6848 + XZZZ -2.3426 YZZZ 0.3542 ZZZZ -88.5724 + ----------------------------------------------------------------- +Archival summary: +1\1\node24\OPT\ProcedureUnspecified\BasisUnspecified\1511(2)\edames\MonJul1416:19:152014MonJul1416:19:152014\0\\#,OPT,ProcedureUnspecified,BasisUnspecified,\\0,2\C\H,1,1.11073\O,1,1.37105,2,110.419\C,1,1.53881,2,109.89,3,124.47,0\H,4,1.10172,1,106.827,2,177.198,0\C,4,1.53114,1,111.227,2,57.3685,0\H,6,1.09683,4,112.45,1,66.8917,0\H,6,1.0974,4,110.481,1,-172.703,0\H,6,1.10064,4,110.37,1,-53.9835,0\C,4,1.53205,1,109.061,2,-65.0484,0\H,10,1.09704,4,110.922,1,-56.2434,0\H,10,1.09715,4,111.042,1,-177.013,0\H,10,1.10035,4,110.223,1,63.5387,0\C,1,1.5519,2,107.566,3,-112.709,0\H,14,1.09408,1,110.405,2,63.4936,0\H,14,1.09541,1,108.665,2,-56.1418,0\H,14,1.09586,1,109.67,2,-175.954,0\\\@ + + Total job time: 12125.31s(wall), 12090.02s(cpu) + Mon Jul 14 16:19:15 2014 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +cleanup process ... done + +Running Job 2 of 2 dimetpropoxy.in +qchem dimetpropoxy.in_4135.1 /scratch/edames/qchem4135/ 8 +/opt/qchem/bin/mpi/mpirun_qchem -machinefile /tmp/320656.1.normal1/hostfile -np 8 /opt/qchem/exe/qcprog.exe dimetpropoxy.in_4135.1 /scratch/edames/qchem4135/ + +Process 0 of 8 is on node24.cluster - thread support 0 +Process 4 of 8 is on node24.cluster - thread support 0 +Process 1 of 8 is on node24.cluster - thread support 0 +Process 5 of 8 is on node24.cluster - thread support 0 +Process 2 of 8 is on node24.cluster - thread support 0 +Process 6 of 8 is on node24.cluster - thread support 0 +Process 7 of 8 is on node24.cluster - thread support 0 +initial socket setup ...start +initial socket setup ...done +now start server 0 ... +set process cleaner +set process cleaner +set process cleaner +set process cleaner +set process cleaner +set process cleaner + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014). + + Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, + T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, + M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, + P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, + G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, + K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, + S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, + R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, + L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, + Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, + Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, + C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, + C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, + S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, + N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, + J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, + D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, + S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, + A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, + M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, + S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, + B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, + W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, + H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, + J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, + C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, + V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, + J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, + G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, + A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, + D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, + N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang + + Q-Chem 4.2.0 for Intel X86 Linux + + Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jul 14 16:19:19 2014 + +Host: +0 + + Scratch files written to /scratch/edames/qchem4135.0// + May2514 8580_ilyak 4150 + Parallel job on 8 processors +Processing $rem in /opt/qchem/config/preferences. + MEM_TOTAL 2000 + + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/libgen/rem.C, line 2637: + + !!Desired Analytical derivatives not available. + + 2-order derivative to be evaluated numerically with 1-order analytical derivatives + + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/libgen/rem.C, line 2644: + + !!Parallel diagonalization not available. + +Warning: disabling incdft. + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/forms1/BasisType.C, line 1209: + + Setting pure/cartesian flag to 2111 for general basis + + +Finally everything over in PARseQInput + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- + +$molecule +READ +$end + +$rem +JOBTYPE Freq +iprint 10000000 +XC_GRID 000075000434 +EXCHANGE M08SO +BASIS gen +GUI=2 +SCF_GUESS READ +$end + +$basis +H 0 +S 3 1.00 +3.386500000000E+01 2.549380000000E-02 +5.094790000000E+00 1.903730000000E-01 +1.158790000000E+00 8.521610000000E-01 +S 1 1.00 +3.258400000000E-01 1.000000000000E+00 +S 1 1.00 +1.027410000000E-01 1.000000000000E+00 +S 1 1.00 +3.600000000000E-02 1.000000000000E+00 +P 1 1.00 +1.500000000000E+00 1.000000000000E+00 +P 1 1.00 +3.750000000000E-01 1.000000000000E+00 +**** +C 0 +S 6 1.00 +4.563240000000E+03 1.966650000000E-03 +6.820240000000E+02 1.523060000000E-02 +1.549730000000E+02 7.612690000000E-02 +4.445530000000E+01 2.608010000000E-01 +1.302900000000E+01 6.164620000000E-01 +1.827730000000E+00 2.210060000000E-01 +S 3 1.00 +2.096420000000E+01 1.146600000000E-01 +4.803310000000E+00 9.199990000000E-01 +1.459330000000E+00 -3.030680000000E-03 +S 1 1.00 +4.834560000000E-01 1.000000000000E+00 +S 1 1.00 +1.455850000000E-01 1.000000000000E+00 +S 1 1.00 +4.380000000000E-02 1.000000000000E+00 +P 3 1.00 +2.096420000000E+01 4.024870000000E-02 +4.803310000000E+00 2.375940000000E-01 +1.459330000000E+00 8.158540000000E-01 +P 1 1.00 +4.834560000000E-01 1.000000000000E+00 +P 1 1.00 +1.455850000000E-01 1.000000000000E+00 +P 1 1.00 +4.380000000000E-02 1.000000000000E+00 +D 1 1.00 +1.252000000000E+00 1.000000000000E+00 +D 1 1.00 +3.130000000000E-01 1.000000000000E+00 +F 1 1.00 +8.000000000000E-01 1.000000000000E+00 +**** +O 0 +S 6 1.00 +8.588500000000E+03 1.895150000000E-03 +1.297230000000E+03 1.438590000000E-02 +2.992960000000E+02 7.073200000000E-02 +8.737710000000E+01 2.400010000000E-01 +2.567890000000E+01 5.947970000000E-01 +3.740040000000E+00 2.808020000000E-01 +S 3 1.00 +4.211750000000E+01 1.138890000000E-01 +9.628370000000E+00 9.208110000000E-01 +2.853320000000E+00 -3.274470000000E-03 +S 1 1.00 +9.056610000000E-01 1.000000000000E+00 +S 1 1.00 +2.556110000000E-01 1.000000000000E+00 +S 1 1.00 +8.450000000000E-02 1.000000000000E+00 +P 3 1.00 +4.211750000000E+01 3.651140000000E-02 +9.628370000000E+00 2.371530000000E-01 +2.853320000000E+00 8.197020000000E-01 +P 1 1.00 +9.056610000000E-01 1.000000000000E+00 +P 1 1.00 +2.556110000000E-01 1.000000000000E+00 +P 1 1.00 +8.450000000000E-02 1.000000000000E+00 +D 1 1.00 +2.584000000000E+00 1.000000000000E+00 +D 1 1.00 +6.460000000000E-01 1.000000000000E+00 +F 1 1.00 +1.400000000000E+00 1.000000000000E+00 +**** +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Nuclear Repulsion Energy = 253.3952148316 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + +Total QAlloc Memory Limit 2000 MB +Mega-Array Size 77 MB +MEM_STATIC part 62 MB + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2027232153 9.12E-05 + 2 -272.2021783060 1.20E-05 + 3 -272.2021811721 6.23E-06 + 4 -272.2021815603 2.74E-06 + 5 -272.2021816396 8.50E-07 + 6 -272.2021816496 2.76E-07 + 7 -272.2021816517 1.02E-07 + 8 -272.2021816529 8.70E-08 + 9 -272.2021816547 8.22E-08 + 10 -272.2021816586 7.56E-08 + 11 -272.2021816641 6.88E-08 + 12 -272.2021816731 5.57E-08 + 13 -272.2021816852 2.73E-08 + 14 -272.2021816871 1.03E-08 + 15 -272.2021816867 2.52E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 1018.64 s wall 1027.64 s + SCF energy in the final basis set = -272.2021816867 + Total energy in the final basis set = -272.2021816867 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680278 -0.004108 + 2 C -0.090583 0.030014 + 3 C -0.636008 0.005510 + 4 C -0.274086 -0.056276 + 5 C -0.664260 0.077189 + 6 O -0.117597 0.890902 + 7 H 0.206776 0.001980 + 8 H 0.225391 0.000003 + 9 H 0.190143 -0.000585 + 10 H 0.277714 0.001827 + 11 H 0.206019 -0.000023 + 12 H 0.197518 -0.001246 + 13 H 0.208254 0.001327 + 14 H 0.300223 0.037389 + 15 H 0.225612 -0.003854 + 16 H 0.206786 0.020670 + 17 H 0.218376 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7347 Y -2.0357 Z 0.2735 + Tot 2.1814 + Quadrupole Moments (Debye-Ang) + XX -40.1469 XY -3.4476 YY -42.8270 + XZ 0.4716 YZ 0.4430 ZZ -39.4131 + Octopole Moments (Debye-Ang^2) + XXX 5.7406 XXY -3.6729 XYY -2.2092 + YYY 0.1951 XXZ -1.1708 XYZ 0.1731 + YYZ 0.0399 XZZ 1.8592 YZZ 1.0300 + ZZZ 0.2018 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2187 XXXY 1.3618 XXYY -150.5079 + XYYY -4.1048 YYYY -334.3574 XXXZ 6.9264 + XXYZ -0.0194 XYYZ 0.9226 YYYZ -0.3214 + XXZZ -99.1264 XYZZ 0.7966 YYZZ -72.6559 + XZZZ -2.1981 YZZZ 1.0275 ZZZZ -88.5796 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732443 2.6788972 6.2371862 -1.2823129 -6.5622328 -7.3631387 + 2 6.8251035 0.7114628 -5.3524154 1.4446962 5.1624465 -12.4698244 + 3 -0.8989313 3.9009367 -0.5920877 -4.4883902 0.9191364 1.9447732 + 7 8 9 10 11 12 + 1 2.1462533 0.5805174 -0.4629904 0.0585824 1.0101037 2.2115621 + 2 0.8426555 0.8565818 2.1733662 0.0631279 -0.5868537 -0.3001677 + 3 0.6096186 -2.0996837 0.6314983 2.6197408 -2.0477028 0.8615928 + 13 14 15 16 17 + 1 0.0570446 -0.1032439 -0.8886871 -0.2679912 -2.3227942 + 2 -2.2657752 0.0509961 0.5870426 2.2115326 0.0460246 + 3 0.5063115 -2.6512989 2.1312894 -0.6359496 -0.7108535 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732443 2.6788972 6.2371862 -1.2823129 -6.5622328 -7.3631387 + 2 6.8251035 0.7114628 -5.3524154 1.4446962 5.1624465 -12.4698244 + 3 -0.8989313 3.9009367 -0.5920877 -4.4883902 0.9191364 1.9447732 + 7 8 9 10 11 12 + 1 2.1462533 0.5805174 -0.4629904 0.0585824 1.0101037 2.2115621 + 2 0.8426555 0.8565818 2.1733662 0.0631279 -0.5868537 -0.3001677 + 3 0.6096186 -2.0996837 0.6314983 2.6197408 -2.0477028 0.8615928 + 13 14 15 16 17 + 1 0.0570446 -0.1032439 -0.8886871 -0.2679912 -2.3227942 + 2 -2.2657752 0.0509961 0.5870426 2.2115326 0.0460246 + 3 0.5063115 -2.6512989 2.1312894 -0.6359496 -0.7108535 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5523417 -7.2315751 -9.4748242 3.3393186 10.5922673 14.7150835 + 2 -8.9565035 -1.8806608 6.5598222 -4.6067833 -6.9969779 24.6630588 + 3 0.3468819 -4.8172913 0.9101354 6.1822117 -1.0680508 -4.0757172 + 7 8 9 10 11 12 + 1 -6.3793113 -1.0838803 2.3192170 0.5013430 -2.4328835 -6.3171456 + 2 -1.8841425 -2.0341618 -6.0419322 0.0057956 1.4101057 0.4133787 + 3 -1.8518031 6.2280915 -1.8146742 -8.0195376 6.0880858 -2.5732209 + 13 14 15 16 17 + 1 0.7925217 -0.1441721 1.8284745 -0.2596601 6.7875685 + 2 6.6179404 -0.0845490 -1.2738322 -6.4075101 0.4969520 + 3 -1.4709500 8.1689293 -6.4188415 1.8951817 2.2905694 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977201 0.1253674 -0.2272234 0.1559088 0.1741886 -0.3075643 + 2 -0.3587600 0.0675313 0.2955865 0.4397391 -0.2195488 -0.6476146 + 3 0.1006935 -0.1401435 0.0158137 0.0369995 -0.0426592 0.2152332 + 7 8 9 10 11 12 + 1 0.4692979 0.0135109 -0.2634982 -0.0758733 0.0921966 0.4380322 + 2 0.0588646 0.0552665 0.3822045 -0.0104118 -0.0281764 0.0406904 + 3 0.1597540 -0.4642482 0.1496997 0.4589845 -0.4572431 0.2133817 + 13 14 15 16 17 + 1 -0.1748487 0.0485980 -0.0375977 0.1332011 -0.4659758 + 2 -0.4430795 0.0139815 0.0247584 0.4443841 -0.1154158 + 3 0.1167090 -0.4959021 0.4809228 -0.1550124 -0.1929832 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3602596 4.4538657 3.4211457 -2.2112323 -4.1681832 -7.0784568 + 2 2.4228963 1.1110592 -1.4457662 2.7656604 2.0086138 -11.6160606 + 3 0.4717737 1.0203506 -0.3298575 -1.7048049 0.1812706 1.9390103 + 7 8 9 10 11 12 + 1 3.8455277 0.4927242 -1.6378943 -0.4979450 1.3477970 3.7444882 + 2 0.9936369 1.1335508 3.5537497 -0.0604015 -0.8016819 -0.1476281 + 3 1.1099336 -3.7447697 1.0591926 5.0285778 -3.6627528 1.5352116 + 13 14 15 16 17 + 1 -0.7043458 0.2063665 -0.9098224 0.4163303 -4.0806252 + 2 -3.9873155 0.0208164 0.6672666 3.8285605 -0.4469569 + 3 0.8679601 -5.1101952 3.8902095 -1.1308088 -1.4203018 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3602596 4.4538657 3.4211457 -2.2112323 -4.1681832 -7.0784568 + 2 2.4228963 1.1110592 -1.4457662 2.7656604 2.0086138 -11.6160606 + 3 0.4717737 1.0203506 -0.3298575 -1.7048049 0.1812706 1.9390103 + 7 8 9 10 11 12 + 1 3.8455277 0.4927242 -1.6378943 -0.4979450 1.3477970 3.7444882 + 2 0.9936369 1.1335508 3.5537497 -0.0604015 -0.8016819 -0.1476281 + 3 1.1099336 -3.7447697 1.0591926 5.0285778 -3.6627528 1.5352116 + 13 14 15 16 17 + 1 -0.7043458 0.2063665 -0.9098224 0.4163303 -4.0806252 + 2 -3.9873155 0.0208164 0.6672666 3.8285605 -0.4469569 + 3 0.8679601 -5.1101952 3.8902095 -1.1308088 -1.4203018 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165668 -0.0264919 0.0437005 -0.0017147 -0.0360574 0.0340706 + 2 0.0672921 -0.0094209 -0.0572293 -0.0432627 0.0453688 0.0704566 + 3 -0.0203682 0.0361118 -0.0039704 -0.0259235 0.0102563 -0.0233200 + 7 8 9 10 11 12 + 1 -0.0817585 -0.0028654 0.0451640 0.0138466 -0.0172138 -0.0769403 + 2 -0.0110319 -0.0112388 -0.0673898 0.0018755 0.0066137 -0.0062876 + 3 -0.0274960 0.0805953 -0.0257052 -0.0877427 0.0795914 -0.0369765 + 13 14 15 16 17 + 1 0.0296085 -0.0075207 0.0076503 -0.0218855 0.0818410 + 2 0.0782234 -0.0012327 -0.0051963 -0.0769578 0.0194177 + 3 -0.0200464 0.0883937 -0.0835652 0.0265919 0.0335737 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000089 0.0000633 -0.0000153 -0.0000325 -0.0000175 -0.0000057 + 2 0.0000285 -0.0000284 -0.0000022 0.0000497 -0.0000975 0.0000158 + 3 0.0000496 -0.0000356 0.0000334 0.0000926 -0.0000466 -0.0000205 + 7 8 9 10 11 12 + 1 0.0000090 0.0000068 -0.0000019 -0.0000462 -0.0000000 -0.0000035 + 2 -0.0000174 -0.0000016 -0.0000016 -0.0000143 0.0000074 -0.0000143 + 3 0.0000071 -0.0000148 0.0000113 0.0000229 -0.0000215 -0.0000114 + 13 14 15 16 17 + 1 -0.0000197 0.0000278 0.0000176 -0.0000054 0.0000143 + 2 -0.0000064 0.0000123 0.0000391 0.0000094 0.0000216 + 3 -0.0000158 -0.0000732 0.0000151 0.0000029 0.0000045 + Max gradient component = 9.752E-05 + RMS gradient = 3.131E-05 + Gradient time: CPU 72.48 s wall 72.60 s + ###################################################### + ###################################################### + # Starting finite difference calculation for IDERIV # + Finite diff step size: 1.89e-03 a.u. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2474359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.4032898342 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9133 shell pairs + There are 47327 function pairs ( 56954 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2020731181 1.34E-05 + 2 -272.2021806397 2.03E-06 + 3 -272.2021806926 1.17E-06 + 4 -272.2021807080 3.10E-07 + 5 -272.2021807091 1.02E-07 + 6 -272.2021807089 3.73E-08 + 7 -272.2021807083 1.74E-08 + 8 -272.2021807078 1.42E-08 + 9 -272.2021807057 1.35E-08 + 10 -272.2021807052 1.26E-08 + 11 -272.2021807041 1.12E-08 + 12 -272.2021807039 8.66E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 813.52 s wall 820.10 s + SCF energy in the final basis set = -272.2021807039 + Total energy in the final basis set = -272.2021807039 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.588 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.563 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.815 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.544 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.538 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.766 3.777 3.797 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.630 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.584 5.609 + 5.640 5.650 5.665 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.407 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.280 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.781 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.981 2.997 3.008 3.015 + 3.041 3.073 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.856 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.233 4.245 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.459 4.477 4.500 + 4.522 4.564 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.610 5.640 5.651 5.666 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680549 -0.004115 + 2 C -0.090291 0.030051 + 3 C -0.636068 0.005504 + 4 C -0.274231 -0.056266 + 5 C -0.664275 0.077185 + 6 O -0.117633 0.890902 + 7 H 0.206550 0.001990 + 8 H 0.225478 0.000004 + 9 H 0.190391 -0.000587 + 10 H 0.277763 0.001826 + 11 H 0.205992 -0.000023 + 12 H 0.197534 -0.001247 + 13 H 0.208273 0.001328 + 14 H 0.300257 0.037350 + 15 H 0.225619 -0.003855 + 16 H 0.206806 0.020672 + 17 H 0.218384 -0.000718 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0359 Z 0.2734 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1493 XY -3.4492 YY -42.8242 + XZ 0.4703 YZ 0.4430 ZZ -39.4137 + Octopole Moments (Debye-Ang^2) + XXX 5.7358 XXY -3.6672 XYY -2.2168 + YYY 0.1872 XXZ -1.1662 XYZ 0.1753 + YYZ 0.0384 XZZ 1.8539 YZZ 1.0303 + ZZZ 0.2012 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1819 XXXY 1.3620 XXYY -150.5023 + XYYY -4.0866 YYYY -334.3162 XXXZ 6.9149 + XXYZ -0.0257 XYYZ 0.9186 YYYZ -0.3201 + XXZZ -99.1168 XYZZ 0.8018 YYZZ -72.6551 + XZZZ -2.2032 YZZZ 1.0282 ZZZZ -88.5819 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2729687 2.6804793 6.2377754 -1.2827936 -6.5628928 -7.3632226 + 2 6.8279761 0.7086270 -5.3521423 1.4437918 5.1622619 -12.4702025 + 3 -0.8994408 3.9018290 -0.5920943 -4.4885267 0.9191944 1.9447915 + 7 8 9 10 11 12 + 1 2.1441995 0.5817720 -0.4628077 0.0586873 1.0101740 2.2115860 + 2 0.8422992 0.8565725 2.1749446 0.0630202 -0.5868105 -0.3000717 + 3 0.6083991 -2.0995397 0.6321981 2.6198609 -2.0476851 0.8615701 + 13 14 15 16 17 + 1 0.0570844 -0.1032709 -0.8887526 -0.2681459 -2.3228406 + 2 -2.2657771 0.0509062 0.5870243 2.2115700 0.0460102 + 3 0.5063116 -2.6513768 2.1313340 -0.6359673 -0.7108581 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2729687 2.6804793 6.2377754 -1.2827936 -6.5628928 -7.3632226 + 2 6.8279761 0.7086270 -5.3521423 1.4437918 5.1622619 -12.4702025 + 3 -0.8994408 3.9018290 -0.5920943 -4.4885267 0.9191944 1.9447915 + 7 8 9 10 11 12 + 1 2.1441995 0.5817720 -0.4628077 0.0586873 1.0101740 2.2115860 + 2 0.8422992 0.8565725 2.1749446 0.0630202 -0.5868105 -0.3000717 + 3 0.6083991 -2.0995397 0.6321981 2.6198609 -2.0476851 0.8615701 + 13 14 15 16 17 + 1 0.0570844 -0.1032709 -0.8887526 -0.2681459 -2.3228406 + 2 -2.2657771 0.0509062 0.5870243 2.2115700 0.0460102 + 3 0.5063116 -2.6513768 2.1313340 -0.6359673 -0.7108581 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5381970 -7.2392852 -9.4761934 3.3399689 10.5935082 14.7149075 + 2 -8.9578828 -1.8784782 6.5613332 -4.6088357 -6.9945458 24.6635646 + 3 0.3454636 -4.8163085 0.9106118 6.1810088 -1.0678536 -4.0756931 + 7 8 9 10 11 12 + 1 -6.3751154 -1.0918722 2.3164773 0.5010167 -2.4329693 -6.3171673 + 2 -1.8830539 -2.0336831 -6.0475892 0.0061241 1.4100317 0.4132732 + 3 -1.8477454 6.2279226 -1.8170127 -8.0200237 6.0880508 -2.5733063 + 13 14 15 16 17 + 1 0.7923300 -0.1439656 1.8285630 -0.2597195 6.7877133 + 2 6.6182761 -0.0838034 -1.2738345 -6.4077621 0.4968658 + 3 -1.4709777 8.1692041 -6.4190748 1.8951964 2.2905378 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0984575 0.1256787 -0.2272015 0.1559676 0.1741590 -0.3075348 + 2 -0.3592324 0.0677042 0.2954654 0.4399732 -0.2196856 -0.6475933 + 3 0.1009179 -0.1403568 0.0157895 0.0371431 -0.0426799 0.2152362 + 7 8 9 10 11 12 + 1 0.4688446 0.0141045 -0.2633111 -0.0758617 0.0921926 0.4380286 + 2 0.0587652 0.0552431 0.3826727 -0.0104187 -0.0281665 0.0406883 + 3 0.1593969 -0.4642100 0.1498856 0.4590103 -0.4572467 0.2133891 + 13 14 15 16 17 + 1 -0.1748456 0.0485830 -0.0375921 0.1332187 -0.4659730 + 2 -0.4431021 0.0139399 0.0247602 0.4443923 -0.1154059 + 3 0.1167133 -0.4959231 0.4809243 -0.1550104 -0.1929792 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3479916 4.4595732 3.4219227 -2.2114899 -4.1687340 -7.0782312 + 2 2.4217501 1.1114714 -1.4474245 2.7683832 2.0064735 -11.6162132 + 3 0.4735316 1.0186898 -0.3303201 -1.7035766 0.1810342 1.9389622 + 7 8 9 10 11 12 + 1 3.8432521 0.4989049 -1.6357158 -0.4977357 1.3478165 3.7444911 + 2 0.9929483 1.1330994 3.5576522 -0.0606251 -0.8016605 -0.1476152 + 3 1.1072253 -3.7447634 1.0607767 5.0289229 -3.6627328 1.5353142 + 13 14 15 16 17 + 1 -0.7042004 0.2062042 -0.9098511 0.4165278 -4.0807259 + 2 -3.9876239 0.0201961 0.6672859 3.8287670 -0.4468648 + 3 0.8679856 -5.1103716 3.8903987 -1.1308078 -1.4202689 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3479916 4.4595732 3.4219227 -2.2114899 -4.1687340 -7.0782312 + 2 2.4217501 1.1114714 -1.4474245 2.7683832 2.0064735 -11.6162132 + 3 0.4735316 1.0186898 -0.3303201 -1.7035766 0.1810342 1.9389622 + 7 8 9 10 11 12 + 1 3.8432521 0.4989049 -1.6357158 -0.4977357 1.3478165 3.7444911 + 2 0.9929483 1.1330994 3.5576522 -0.0606251 -0.8016605 -0.1476152 + 3 1.1072253 -3.7447634 1.0607767 5.0289229 -3.6627328 1.5353142 + 13 14 15 16 17 + 1 -0.7042004 0.2062042 -0.9098511 0.4165278 -4.0807259 + 2 -3.9876239 0.0201961 0.6672859 3.8287670 -0.4468648 + 3 0.8679856 -5.1103716 3.8903987 -1.1308078 -1.4202689 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0167207 -0.0265598 0.0436978 -0.0017174 -0.0360560 0.0340658 + 2 0.0673580 -0.0094331 -0.0571988 -0.0433124 0.0453973 0.0704533 + 3 -0.0204060 0.0361388 -0.0039649 -0.0259441 0.0102606 -0.0233191 + 7 8 9 10 11 12 + 1 -0.0816729 -0.0029882 0.0451289 0.0138439 -0.0172133 -0.0769406 + 2 -0.0110144 -0.0112324 -0.0674850 0.0018777 0.0066126 -0.0062871 + 3 -0.0274247 0.0805905 -0.0257442 -0.0877459 0.0795921 -0.0369786 + 13 14 15 16 17 + 1 0.0296067 -0.0075174 0.0076498 -0.0218889 0.0818410 + 2 0.0782283 -0.0012236 -0.0051968 -0.0769593 0.0194158 + 3 -0.0200467 0.0883947 -0.0835664 0.0265911 0.0335729 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010265 -0.0001137 0.0000010 -0.0000644 -0.0000155 -0.0000154 + 2 -0.0000310 -0.0001088 0.0000330 0.0000001 -0.0000985 0.0000090 + 3 0.0000663 -0.0000077 0.0000220 0.0001044 -0.0000444 -0.0000223 + 7 8 9 10 11 12 + 1 -0.0004921 -0.0000791 -0.0002284 -0.0000494 0.0000005 -0.0000022 + 2 -0.0000556 -0.0000006 0.0001953 -0.0000219 0.0000068 -0.0000123 + 3 -0.0001489 -0.0000000 0.0001035 0.0000245 -0.0000217 -0.0000116 + 13 14 15 16 17 + 1 -0.0000249 0.0000333 0.0000171 -0.0000079 0.0000147 + 2 0.0000014 0.0000153 0.0000390 0.0000078 0.0000211 + 3 -0.0000138 -0.0000728 0.0000158 0.0000019 0.0000046 + Max gradient component = 1.027E-03 + RMS gradient = 1.716E-04 + Gradient time: CPU 72.59 s wall 72.63 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2494359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3871393184 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2023975286 2.69E-05 + 2 -272.2021804607 4.05E-06 + 3 -272.2021806716 2.33E-06 + 4 -272.2021807340 6.22E-07 + 5 -272.2021807379 2.03E-07 + 6 -272.2021807388 7.39E-08 + 7 -272.2021807396 3.34E-08 + 8 -272.2021807402 2.68E-08 + 9 -272.2021807416 2.54E-08 + 10 -272.2021807430 2.37E-08 + 11 -272.2021807443 2.12E-08 + 12 -272.2021807456 1.56E-08 + 13 -272.2021807467 5.38E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 879.93 s wall 885.87 s + SCF energy in the final basis set = -272.2021807467 + Total energy in the final basis set = -272.2021807467 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.550 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.271 + 0.279 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.380 + 4.402 4.411 4.425 4.444 4.458 4.487 4.501 4.523 + 4.565 4.577 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.238 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.146 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.537 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.946 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.379 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.576 4.623 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.578 5.594 + 5.609 5.641 5.650 5.668 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680009 -0.004101 + 2 C -0.090873 0.029974 + 3 C -0.635948 0.005516 + 4 C -0.273942 -0.056288 + 5 C -0.664244 0.077191 + 6 O -0.117560 0.890901 + 7 H 0.207001 0.001970 + 8 H 0.225303 0.000001 + 9 H 0.189896 -0.000582 + 10 H 0.277665 0.001829 + 11 H 0.206045 -0.000022 + 12 H 0.197503 -0.001245 + 13 H 0.208235 0.001325 + 14 H 0.300190 0.037435 + 15 H 0.225604 -0.003853 + 16 H 0.206765 0.020667 + 17 H 0.218368 -0.000720 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7346 Y -2.0355 Z 0.2736 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1445 XY -3.4461 YY -42.8298 + XZ 0.4728 YZ 0.4431 ZZ -39.4124 + Octopole Moments (Debye-Ang^2) + XXX 5.7453 XXY -3.6786 XYY -2.2016 + YYY 0.2029 XXZ -1.1755 XYZ 0.1710 + YYZ 0.0414 XZZ 1.8646 YZZ 1.0299 + ZZZ 0.2025 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2560 XXXY 1.3614 XXYY -150.5136 + XYYY -4.1230 YYYY -334.3987 XXXZ 6.9379 + XXYZ -0.0131 XYYZ 0.9268 YYYZ -0.3226 + XXZZ -99.1359 XYZZ 0.7914 YYZZ -72.6567 + XZZZ -2.1929 YZZZ 1.0268 ZZZZ -88.5771 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2735090 2.6773199 6.2365967 -1.2818322 -6.5615735 -7.3630546 + 2 6.8222281 0.7143000 -5.3526878 1.4455996 5.1626310 -12.4694466 + 3 -0.8984293 3.9000440 -0.5920812 -4.4882538 0.9190786 1.9447549 + 7 8 9 10 11 12 + 1 2.1483115 0.5792625 -0.4631702 0.0584777 1.0100334 2.2115380 + 2 0.8430130 0.8565909 2.1717889 0.0632357 -0.5868969 -0.3002638 + 3 0.6108421 -2.0998242 0.6307991 2.6196206 -2.0477204 0.8616155 + 13 14 15 16 17 + 1 0.0570048 -0.1032169 -0.8886216 -0.2678366 -2.3227479 + 2 -2.2657732 0.0510860 0.5870608 2.2114952 0.0460390 + 3 0.5063113 -2.6512210 2.1312449 -0.6359319 -0.7108490 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2735090 2.6773199 6.2365967 -1.2818322 -6.5615735 -7.3630546 + 2 6.8222281 0.7143000 -5.3526878 1.4455996 5.1626310 -12.4694466 + 3 -0.8984293 3.9000440 -0.5920812 -4.4882538 0.9190786 1.9447549 + 7 8 9 10 11 12 + 1 2.1483115 0.5792625 -0.4631702 0.0584777 1.0100334 2.2115380 + 2 0.8430130 0.8565909 2.1717889 0.0632357 -0.5868969 -0.3002638 + 3 0.6108421 -2.0998242 0.6307991 2.6196206 -2.0477204 0.8616155 + 13 14 15 16 17 + 1 0.0570048 -0.1032169 -0.8886216 -0.2678366 -2.3227479 + 2 -2.2657732 0.0510860 0.5870608 2.2114952 0.0460390 + 3 0.5063113 -2.6512210 2.1312449 -0.6359319 -0.7108490 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5664924 -7.2238204 -9.4734763 3.3386640 10.5910385 14.7152502 + 2 -8.9551465 -1.8828620 6.5583342 -4.6046870 -6.9994301 24.6625473 + 3 0.3483042 -4.8182855 0.9096728 6.1834881 -1.0682803 -4.0757796 + 7 8 9 10 11 12 + 1 -6.3835055 -1.0758874 2.3219537 0.5016641 -2.4327953 -6.3171240 + 2 -1.8852250 -2.0346387 -6.0362734 0.0054678 1.4101809 0.4134829 + 3 -1.8558693 6.2282512 -1.8123316 -8.0190574 6.0881192 -2.5731373 + 13 14 15 16 17 + 1 0.7927136 -0.1443957 1.8283897 -0.2596015 6.7874247 + 2 6.6176061 -0.0853103 -1.2738299 -6.4072543 0.4970382 + 3 -1.4709236 8.1686633 -6.4186095 1.8951726 2.2906029 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0969819 0.1250541 -0.2272438 0.1558497 0.1742168 -0.3075934 + 2 -0.3582857 0.0673611 0.2957055 0.4395012 -0.2194103 -0.6476357 + 3 0.1004687 -0.1399293 0.0158370 0.0368510 -0.0426364 0.2152325 + 7 8 9 10 11 12 + 1 0.4697504 0.0129174 -0.2636845 -0.0758847 0.0922004 0.4380357 + 2 0.0589636 0.0552897 0.3817358 -0.0104051 -0.0281864 0.0406926 + 3 0.1601116 -0.4642854 0.1495134 0.4589593 -0.4572394 0.2133744 + 13 14 15 16 17 + 1 -0.1748518 0.0486141 -0.0376035 0.1331835 -0.4659785 + 2 -0.4430570 0.0140239 0.0247568 0.4443757 -0.1154257 + 3 0.1167047 -0.4958819 0.4809216 -0.1550146 -0.1929873 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3725412 4.4481101 3.4203891 -2.2109698 -4.1676429 -7.0786736 + 2 2.4240653 1.1106617 -1.4441297 2.7628979 2.0107731 -11.6159024 + 3 0.4700173 1.0220223 -0.3294080 -1.7061015 0.1815373 1.9390943 + 7 8 9 10 11 12 + 1 3.8478008 0.4865429 -1.6400735 -0.4981495 1.3477753 3.7444855 + 2 0.9943191 1.1340006 3.5498454 -0.0601785 -0.8017044 -0.1476399 + 3 1.1126474 -3.7447706 1.0576048 5.0282383 -3.6627712 1.5351106 + 13 14 15 16 17 + 1 -0.7044914 0.2065448 -0.9097972 0.4161336 -4.0805253 + 2 -3.9870084 0.0214516 0.6672473 3.8283505 -0.4470491 + 3 0.8679359 -5.1100270 3.8900213 -1.1308148 -1.4203367 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3725412 4.4481101 3.4203891 -2.2109698 -4.1676429 -7.0786736 + 2 2.4240653 1.1106617 -1.4441297 2.7628979 2.0107731 -11.6159024 + 3 0.4700173 1.0220223 -0.3294080 -1.7061015 0.1815373 1.9390943 + 7 8 9 10 11 12 + 1 3.8478008 0.4865429 -1.6400735 -0.4981495 1.3477753 3.7444855 + 2 0.9943191 1.1340006 3.5498454 -0.0601785 -0.8017044 -0.1476399 + 3 1.1126474 -3.7447706 1.0576048 5.0282383 -3.6627712 1.5351106 + 13 14 15 16 17 + 1 -0.7044914 0.2065448 -0.9097972 0.4161336 -4.0805253 + 2 -3.9870084 0.0214516 0.6672473 3.8283505 -0.4470491 + 3 0.8679359 -5.1100270 3.8900213 -1.1308148 -1.4203367 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0164129 -0.0264234 0.0437028 -0.0017120 -0.0360587 0.0340754 + 2 0.0672260 -0.0094090 -0.0572595 -0.0432124 0.0453401 0.0704598 + 3 -0.0203301 0.0360847 -0.0039758 -0.0259018 0.0102516 -0.0233214 + 7 8 9 10 11 12 + 1 -0.0818445 -0.0027426 0.0451991 0.0138493 -0.0172143 -0.0769399 + 2 -0.0110494 -0.0112451 -0.0672946 0.0018733 0.0066149 -0.0062882 + 3 -0.0275676 0.0805999 -0.0256662 -0.0877395 0.0795906 -0.0369745 + 13 14 15 16 17 + 1 0.0296103 -0.0075242 0.0076508 -0.0218820 0.0818410 + 2 0.0782184 -0.0012420 -0.0051958 -0.0769561 0.0194196 + 3 -0.0200461 0.0883928 -0.0835640 0.0265927 0.0335745 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010112 0.0002403 -0.0000315 -0.0000003 -0.0000197 0.0000040 + 2 0.0000871 0.0000519 -0.0000373 0.0000993 -0.0000963 0.0000225 + 3 0.0000308 -0.0000638 0.0000448 0.0000821 -0.0000492 -0.0000193 + 7 8 9 10 11 12 + 1 0.0005127 0.0000927 0.0002246 -0.0000431 -0.0000006 -0.0000047 + 2 0.0000212 -0.0000026 -0.0001979 -0.0000068 0.0000081 -0.0000164 + 3 0.0001642 -0.0000292 -0.0000804 0.0000213 -0.0000213 -0.0000112 + 13 14 15 16 17 + 1 -0.0000145 0.0000220 0.0000182 -0.0000030 0.0000139 + 2 -0.0000142 0.0000092 0.0000392 0.0000110 0.0000221 + 3 -0.0000177 -0.0000738 0.0000143 0.0000040 0.0000044 + Max gradient component = 1.011E-03 + RMS gradient = 1.737E-04 + Gradient time: CPU 72.57 s wall 72.61 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4167827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.4081158486 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9133 shell pairs + There are 47327 function pairs ( 56954 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2015835740 2.28E-05 + 2 -272.2021806145 2.85E-06 + 3 -272.2021807151 1.81E-06 + 4 -272.2021807515 3.73E-07 + 5 -272.2021807529 7.86E-08 + 6 -272.2021807529 2.86E-08 + 7 -272.2021807526 1.47E-08 + 8 -272.2021807530 1.31E-08 + 9 -272.2021807519 1.25E-08 + 10 -272.2021807530 1.16E-08 + 11 -272.2021807530 1.05E-08 + 12 -272.2021807527 8.75E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 810.71 s wall 818.34 s + SCF energy in the final basis set = -272.2021807527 + Total energy in the final basis set = -272.2021807527 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.559 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.330 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.815 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.544 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.172 3.183 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.929 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.630 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.665 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.407 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.513 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.981 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.292 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.523 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680684 -0.004118 + 2 C -0.090336 0.030019 + 3 C -0.636000 0.005508 + 4 C -0.274097 -0.056274 + 5 C -0.664246 0.077181 + 6 O -0.117613 0.890899 + 7 H 0.206883 0.001984 + 8 H 0.225527 0.000003 + 9 H 0.189984 -0.000584 + 10 H 0.277737 0.001828 + 11 H 0.206040 -0.000023 + 12 H 0.197530 -0.001246 + 13 H 0.208237 0.001325 + 14 H 0.300244 0.037402 + 15 H 0.225594 -0.003853 + 16 H 0.206811 0.020668 + 17 H 0.218388 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0359 Z 0.2736 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1470 XY -3.4457 YY -42.8274 + XZ 0.4715 YZ 0.4419 ZZ -39.4131 + Octopole Moments (Debye-Ang^2) + XXX 5.7420 XXY -3.6813 XYY -2.2137 + YYY 0.1799 XXZ -1.1708 XYZ 0.1742 + YYZ 0.0442 XZZ 1.8600 YZZ 1.0259 + ZZZ 0.2014 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2251 XXXY 1.3868 XXYY -150.4826 + XYYY -4.0694 YYYY -334.2832 XXXZ 6.9258 + XXYZ -0.0214 XYYZ 0.9185 YYYZ -0.3334 + XXZZ -99.1269 XYZZ 0.8036 YYZZ -72.6423 + XZZZ -2.1972 YZZZ 1.0233 ZZZZ -88.5797 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2761247 2.6760577 6.2374592 -1.2832171 -6.5624172 -7.3635167 + 2 6.8287460 0.7077209 -5.3536339 1.4445740 5.1627612 -12.4699933 + 3 -0.9001930 3.9029993 -0.5920435 -4.4885023 0.9191470 1.9447937 + 7 8 9 10 11 12 + 1 2.1458949 0.5805081 -0.4614144 0.0584746 1.0101469 2.2116582 + 2 0.8438881 0.8578257 2.1723597 0.0630991 -0.5869709 -0.3002603 + 3 0.6094870 -2.0994380 0.6304888 2.6199568 -2.0477834 0.8616331 + 13 14 15 16 17 + 1 0.0570427 -0.1033338 -0.8887053 -0.2679538 -2.3228086 + 2 -2.2658537 0.0510002 0.5870829 2.2116076 0.0460465 + 3 0.5063233 -2.6513645 2.1312969 -0.6359467 -0.7108545 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2761247 2.6760577 6.2374592 -1.2832171 -6.5624172 -7.3635167 + 2 6.8287460 0.7077209 -5.3536339 1.4445740 5.1627612 -12.4699933 + 3 -0.9001930 3.9029993 -0.5920435 -4.4885023 0.9191470 1.9447937 + 7 8 9 10 11 12 + 1 2.1458949 0.5805081 -0.4614144 0.0584746 1.0101469 2.2116582 + 2 0.8438881 0.8578257 2.1723597 0.0630991 -0.5869709 -0.3002603 + 3 0.6094870 -2.0994380 0.6304888 2.6199568 -2.0477834 0.8616331 + 13 14 15 16 17 + 1 0.0570427 -0.1033338 -0.8887053 -0.2679538 -2.3228086 + 2 -2.2658537 0.0510002 0.5870829 2.2116076 0.0460465 + 3 0.5063233 -2.6513645 2.1312969 -0.6359467 -0.7108545 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5563723 -7.2251558 -9.4756960 3.3404758 10.5923719 14.7162239 + 2 -8.9425676 -1.8806827 6.5605517 -4.6076263 -6.9975185 24.6636713 + 3 0.3479595 -4.8217637 0.9101210 6.1841354 -1.0683416 -4.0758001 + 7 8 9 10 11 12 + 1 -6.3789264 -1.0831050 2.3138855 0.5016672 -2.4331279 -6.3175137 + 2 -1.8909166 -2.0414657 -6.0417732 0.0053299 1.4103765 0.4135605 + 3 -1.8519335 6.2275758 -1.8116933 -8.0204571 6.0883504 -2.5731634 + 13 14 15 16 17 + 1 0.7926159 -0.1438450 1.8286110 -0.2597436 6.7876348 + 2 6.6178991 -0.0842296 -1.2738075 -6.4076346 0.4968332 + 3 -1.4709163 8.1689346 -6.4188886 1.8952950 2.2905859 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0979955 0.1252843 -0.2272345 0.1559155 0.1742253 -0.3075935 + 2 -0.3603100 0.0679810 0.2956917 0.4397758 -0.2195442 -0.6476366 + 3 0.1009169 -0.1400889 0.0158294 0.0369148 -0.0426466 0.2152329 + 7 8 9 10 11 12 + 1 0.4692289 0.0134649 -0.2630173 -0.0758833 0.0922074 0.4380470 + 2 0.0594020 0.0558074 0.3820980 -0.0103777 -0.0281848 0.0406871 + 3 0.1597415 -0.4641822 0.1494324 0.4590085 -0.4572559 0.2133744 + 13 14 15 16 17 + 1 -0.1748562 0.0485913 -0.0376049 0.1331970 -0.4659765 + 2 -0.4430747 0.0139632 0.0247519 0.4443813 -0.1154113 + 3 0.1167060 -0.4959077 0.4809283 -0.1550205 -0.1929832 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3615974 4.4502482 3.4217446 -2.2115016 -4.1681377 -7.0791944 + 2 2.4075263 1.1140972 -1.4454232 2.7665854 2.0088355 -11.6164834 + 3 0.4718084 1.0227961 -0.3298915 -1.7065509 0.1815404 1.9390723 + 7 8 9 10 11 12 + 1 3.8455204 0.4919941 -1.6343263 -0.4981547 1.3479876 3.7447446 + 2 0.9986625 1.1390936 3.5543229 -0.0599387 -0.8018257 -0.1477117 + 3 1.1101921 -3.7445315 1.0573076 5.0292645 -3.6629233 1.5351192 + 13 14 15 16 17 + 1 -0.7044270 0.2061351 -0.9099348 0.4163805 -4.0806762 + 2 -3.9872027 0.0205070 0.6672071 3.8286123 -0.4468645 + 3 0.8679145 -5.1101270 3.8902441 -1.1309173 -1.4203177 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3615974 4.4502482 3.4217446 -2.2115016 -4.1681377 -7.0791944 + 2 2.4075263 1.1140972 -1.4454232 2.7665854 2.0088355 -11.6164834 + 3 0.4718084 1.0227961 -0.3298915 -1.7065509 0.1815404 1.9390723 + 7 8 9 10 11 12 + 1 3.8455204 0.4919941 -1.6343263 -0.4981547 1.3479876 3.7447446 + 2 0.9986625 1.1390936 3.5543229 -0.0599387 -0.8018257 -0.1477117 + 3 1.1101921 -3.7445315 1.0573076 5.0292645 -3.6629233 1.5351192 + 13 14 15 16 17 + 1 -0.7044270 0.2061351 -0.9099348 0.4163805 -4.0806762 + 2 -3.9872027 0.0205070 0.6672071 3.8286123 -0.4468645 + 3 0.8679145 -5.1101270 3.8902441 -1.1309173 -1.4203177 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165973 -0.0264444 0.0436958 -0.0017207 -0.0360606 0.0340764 + 2 0.0675662 -0.0094623 -0.0572493 -0.0432750 0.0453705 0.0704610 + 3 -0.0203916 0.0360786 -0.0039695 -0.0259006 0.0102528 -0.0233208 + 7 8 9 10 11 12 + 1 -0.0817481 -0.0028546 0.0450682 0.0138490 -0.0172160 -0.0769419 + 2 -0.0111399 -0.0113510 -0.0673745 0.0018690 0.0066157 -0.0062863 + 3 -0.0274963 0.0805844 -0.0256538 -0.0877486 0.0795915 -0.0369742 + 13 14 15 16 17 + 1 0.0296098 -0.0075181 0.0076517 -0.0218851 0.0818414 + 2 0.0782203 -0.0012281 -0.0051949 -0.0769577 0.0194165 + 3 -0.0200455 0.0883918 -0.0835656 0.0265938 0.0335738 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000484 -0.0000100 -0.0000309 -0.0000481 -0.0000182 -0.0000045 + 2 0.0009609 -0.0003459 -0.0000630 0.0000340 -0.0000955 0.0000191 + 3 0.0001001 0.0000214 0.0000459 0.0000963 -0.0000479 -0.0000221 + 7 8 9 10 11 12 + 1 -0.0000304 0.0000076 0.0001957 -0.0000471 -0.0000020 -0.0000057 + 2 -0.0001039 -0.0000900 -0.0003672 -0.0000184 0.0000109 -0.0000107 + 3 -0.0000092 0.0000085 -0.0001183 0.0000240 -0.0000207 -0.0000108 + 13 14 15 16 17 + 1 -0.0000148 0.0000295 0.0000176 -0.0000050 0.0000149 + 2 -0.0000117 0.0000127 0.0000394 0.0000089 0.0000204 + 3 -0.0000179 -0.0000727 0.0000151 0.0000042 0.0000043 + Max gradient component = 9.609E-04 + RMS gradient = 1.602E-04 + Gradient time: CPU 71.62 s wall 71.67 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4187827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3823206914 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2031690812 3.24E-05 + 2 -272.2021805683 4.14E-06 + 3 -272.2021807797 2.67E-06 + 4 -272.2021808576 6.58E-07 + 5 -272.2021808621 1.95E-07 + 6 -272.2021808623 8.51E-08 + 7 -272.2021808626 1.56E-08 + 8 -272.2021808626 5.95E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 541.23 s wall 545.96 s + SCF energy in the final basis set = -272.2021808626 + Total energy in the final basis set = -272.2021808626 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.550 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.407 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.588 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.677 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.984 3.002 3.009 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.538 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.876 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.011 4.039 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.225 4.234 4.248 4.296 4.335 4.365 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.646 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.609 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.238 24.310 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.112 2.170 2.403 2.411 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.245 4.293 4.323 4.364 + 4.379 4.401 4.408 4.417 4.441 4.459 4.477 4.500 + 4.522 4.563 4.575 4.623 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.410 5.445 5.507 5.550 5.577 5.593 + 5.610 5.640 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.067 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679874 -0.004100 + 2 C -0.090819 0.029995 + 3 C -0.636020 0.005513 + 4 C -0.274085 -0.056283 + 5 C -0.664276 0.077193 + 6 O -0.117580 0.890902 + 7 H 0.206668 0.001975 + 8 H 0.225253 0.000001 + 9 H 0.190303 -0.000585 + 10 H 0.277688 0.001828 + 11 H 0.205997 -0.000022 + 12 H 0.197507 -0.001246 + 13 H 0.208273 0.001327 + 14 H 0.300211 0.037404 + 15 H 0.225629 -0.003854 + 16 H 0.206760 0.020670 + 17 H 0.218366 -0.000718 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7345 Y -2.0355 Z 0.2734 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1471 XY -3.4496 YY -42.8267 + XZ 0.4716 YZ 0.4443 ZZ -39.4128 + Octopole Moments (Debye-Ang^2) + XXX 5.7389 XXY -3.6646 XYY -2.2044 + YYY 0.2105 XXZ -1.1712 XYZ 0.1721 + YYZ 0.0358 XZZ 1.8588 YZZ 1.0344 + ZZZ 0.2025 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2147 XXXY 1.3361 XXYY -150.5336 + XYYY -4.1399 YYYY -334.4321 XXXZ 6.9265 + XXYZ -0.0176 XYYZ 0.9270 YYYZ -0.3087 + XXZZ -99.1255 XYZZ 0.7898 YYZZ -72.6693 + XZZZ -2.1989 YZZZ 1.0317 ZZZZ -88.5787 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2703767 2.6817307 6.2369137 -1.2814093 -6.5620481 -7.3627608 + 2 6.8214678 0.7152005 -5.3511982 1.4448187 5.1621320 -12.4696556 + 3 -0.8976788 3.8988785 -0.5921319 -4.4882782 0.9191258 1.9447527 + 7 8 9 10 11 12 + 1 2.1466087 0.5805266 -0.4645701 0.0586902 1.0100605 2.2114661 + 2 0.8414220 0.8553372 2.1743727 0.0631569 -0.5867367 -0.3000752 + 3 0.6097490 -2.0999260 0.6325102 2.6195249 -2.0476222 0.8615524 + 13 14 15 16 17 + 1 0.0570465 -0.1031541 -0.8886688 -0.2680285 -2.3227798 + 2 -2.2656967 0.0509921 0.5870023 2.2114575 0.0460028 + 3 0.5062996 -2.6512332 2.1312820 -0.6359524 -0.7108526 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2703767 2.6817307 6.2369137 -1.2814093 -6.5620481 -7.3627608 + 2 6.8214678 0.7152005 -5.3511982 1.4448187 5.1621320 -12.4696556 + 3 -0.8976788 3.8988785 -0.5921319 -4.4882782 0.9191258 1.9447527 + 7 8 9 10 11 12 + 1 2.1466087 0.5805266 -0.4645701 0.0586902 1.0100605 2.2114661 + 2 0.8414220 0.8553372 2.1743727 0.0631569 -0.5867367 -0.3000752 + 3 0.6097490 -2.0999260 0.6325102 2.6195249 -2.0476222 0.8615524 + 13 14 15 16 17 + 1 0.0570465 -0.1031541 -0.8886688 -0.2680285 -2.3227798 + 2 -2.2656967 0.0509921 0.5870023 2.2114575 0.0460028 + 3 0.5062996 -2.6512332 2.1312820 -0.6359524 -0.7108526 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5483211 -7.2378762 -9.4739803 3.3382676 10.5921254 14.7138636 + 2 -8.9704791 -1.8805896 6.5590931 -4.6058820 -6.9964495 24.6624068 + 3 0.3458346 -4.8129655 0.9102205 6.1806505 -1.0679084 -4.0758195 + 7 8 9 10 11 12 + 1 -6.3796847 -1.0846570 2.3245554 0.5009974 -2.4326274 -6.3167769 + 2 -1.8773482 -2.0268548 -6.0420775 0.0062529 1.4098452 0.4131961 + 3 -1.8516762 6.2285885 -1.8176544 -8.0186249 6.0878115 -2.5732874 + 13 14 15 16 17 + 1 0.7924203 -0.1445805 1.8283506 -0.2595798 6.7875034 + 2 6.6179884 -0.0849526 -1.2738553 -6.4073635 0.4970696 + 3 -1.4709846 8.1689445 -6.4187855 1.8950938 2.2905628 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0974443 0.1254482 -0.2272118 0.1558936 0.1741540 -0.3075308 + 2 -0.3572071 0.0670830 0.2954814 0.4396950 -0.2195515 -0.6475901 + 3 0.1004683 -0.1401887 0.0157936 0.0370612 -0.0426618 0.2152440 + 7 8 9 10 11 12 + 1 0.4693656 0.0135568 -0.2639792 -0.0758619 0.0921848 0.4380168 + 2 0.0583256 0.0547250 0.3823091 -0.0104455 -0.0281689 0.0406938 + 3 0.1597668 -0.4643122 0.1499669 0.4589602 -0.4572292 0.2133895 + 13 14 15 16 17 + 1 -0.1748401 0.0486094 -0.0375914 0.1332052 -0.4659748 + 2 -0.4430843 0.0140041 0.0247650 0.4443855 -0.1154201 + 3 0.1167118 -0.4958978 0.4809170 -0.1550059 -0.1929837 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3589223 4.4573710 3.4205740 -2.2110590 -4.1681940 -7.0776436 + 2 2.4382976 1.1079728 -1.4461081 2.7646829 2.0084032 -11.6156009 + 3 0.4717181 1.0180382 -0.3298906 -1.7033969 0.1811396 1.9391228 + 7 8 9 10 11 12 + 1 3.8455272 0.4934558 -1.6414669 -0.4977150 1.3475955 3.7442315 + 2 0.9885935 1.1280059 3.5531658 -0.0608565 -0.8015476 -0.1475437 + 3 1.1096792 -3.7449939 1.0610758 5.0278983 -3.6625735 1.5353125 + 13 14 15 16 17 + 1 -0.7042585 0.2066739 -0.9097218 0.4162830 -4.0805756 + 2 -3.9874348 0.0212057 0.6673246 3.8284880 -0.4470485 + 3 0.8680069 -5.1102833 3.8901662 -1.1307238 -1.4202956 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3589223 4.4573710 3.4205740 -2.2110590 -4.1681940 -7.0776436 + 2 2.4382976 1.1079728 -1.4461081 2.7646829 2.0084032 -11.6156009 + 3 0.4717181 1.0180382 -0.3298906 -1.7033969 0.1811396 1.9391228 + 7 8 9 10 11 12 + 1 3.8455272 0.4934558 -1.6414669 -0.4977150 1.3475955 3.7442315 + 2 0.9885935 1.1280059 3.5531658 -0.0608565 -0.8015476 -0.1475437 + 3 1.1096792 -3.7449939 1.0610758 5.0278983 -3.6625735 1.5353125 + 13 14 15 16 17 + 1 -0.7042585 0.2066739 -0.9097218 0.4162830 -4.0805756 + 2 -3.9874348 0.0212057 0.6673246 3.8284880 -0.4470485 + 3 0.8680069 -5.1102833 3.8901662 -1.1307238 -1.4202956 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165361 -0.0265382 0.0437048 -0.0017071 -0.0360547 0.0340639 + 2 0.0670176 -0.0093789 -0.0572095 -0.0432495 0.0453670 0.0704516 + 3 -0.0203443 0.0361430 -0.0039704 -0.0259411 0.0102578 -0.0233218 + 7 8 9 10 11 12 + 1 -0.0817688 -0.0028763 0.0452600 0.0138440 -0.0172114 -0.0769386 + 2 -0.0109236 -0.0111264 -0.0674050 0.0018819 0.0066119 -0.0062889 + 3 -0.0274957 0.0806058 -0.0257567 -0.0877367 0.0795910 -0.0369790 + 13 14 15 16 17 + 1 0.0296071 -0.0075244 0.0076491 -0.0218859 0.0818406 + 2 0.0782265 -0.0012384 -0.0051977 -0.0769575 0.0194188 + 3 -0.0200472 0.0883958 -0.0835646 0.0265904 0.0335737 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000697 0.0001355 0.0000003 -0.0000141 -0.0000174 -0.0000077 + 2 -0.0009031 0.0002878 0.0000587 0.0000653 -0.0000987 0.0000119 + 3 -0.0000020 -0.0000945 0.0000212 0.0000956 -0.0000470 -0.0000218 + 7 8 9 10 11 12 + 1 0.0000480 0.0000059 -0.0002008 -0.0000454 0.0000021 -0.0000012 + 2 0.0000692 0.0000868 0.0003651 -0.0000102 0.0000040 -0.0000180 + 3 0.0000231 -0.0000378 0.0001418 0.0000217 -0.0000223 -0.0000121 + 13 14 15 16 17 + 1 -0.0000246 0.0000242 0.0000177 -0.0000060 0.0000138 + 2 -0.0000009 0.0000109 0.0000389 0.0000100 0.0000226 + 3 -0.0000136 -0.0000741 0.0000150 0.0000021 0.0000047 + Max gradient component = 9.031E-04 + RMS gradient = 1.524E-04 + Gradient time: CPU 72.89 s wall 73.01 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0845327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3935129195 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2018158742 1.99E-05 + 2 -272.2021804991 2.94E-06 + 3 -272.2021806147 1.56E-06 + 4 -272.2021806436 3.22E-07 + 5 -272.2021806447 1.05E-07 + 6 -272.2021806448 3.85E-08 + 7 -272.2021806444 1.85E-08 + 8 -272.2021806443 1.51E-08 + 9 -272.2021806430 1.46E-08 + 10 -272.2021806409 1.37E-08 + 11 -272.2021806401 1.01E-08 + 12 -272.2021806403 5.14E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 813.01 s wall 820.01 s + SCF energy in the final basis set = -272.2021806403 + Total energy in the final basis set = -272.2021806403 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.550 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.996 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.677 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.305 3.324 3.340 3.360 3.382 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.565 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.665 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.238 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.407 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.112 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.073 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.457 3.474 3.506 3.536 3.553 + 3.565 3.580 3.596 3.616 3.642 3.671 3.692 3.707 + 3.729 3.744 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.245 4.293 4.323 4.364 + 4.379 4.401 4.408 4.417 4.441 4.459 4.478 4.500 + 4.522 4.563 4.575 4.623 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.578 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680528 -0.004114 + 2 C -0.090343 0.030049 + 3 C -0.635914 0.005509 + 4 C -0.274148 -0.056280 + 5 C -0.664329 0.077187 + 6 O -0.117615 0.890904 + 7 H 0.206592 0.001984 + 8 H 0.225775 0.000003 + 9 H 0.189938 -0.000585 + 10 H 0.277761 0.001828 + 11 H 0.206009 -0.000023 + 12 H 0.197547 -0.001247 + 13 H 0.208249 0.001327 + 14 H 0.300223 0.037357 + 15 H 0.225603 -0.003853 + 16 H 0.206810 0.020673 + 17 H 0.218371 -0.000720 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0357 Z 0.2738 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1485 XY -3.4477 YY -42.8289 + XZ 0.4707 YZ 0.4418 ZZ -39.4102 + Octopole Moments (Debye-Ang^2) + XXX 5.7460 XXY -3.6711 XYY -2.2083 + YYY 0.1987 XXZ -1.1738 XYZ 0.1743 + YYZ 0.0362 XZZ 1.8549 YZZ 1.0258 + ZZZ 0.1905 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2431 XXXY 1.3549 XXYY -150.5153 + XYYY -4.1083 YYYY -334.3840 XXXZ 6.9426 + XXYZ -0.0140 XYYZ 0.9260 YYYZ -0.3053 + XXZZ -99.1213 XYZZ 0.8019 YYZZ -72.6486 + XZZZ -2.1861 YZZZ 1.0401 ZZZZ -88.5692 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2727374 2.6797904 6.2371796 -1.2824491 -6.5621747 -7.3631203 + 2 6.8238445 0.7135247 -5.3523708 1.4445843 5.1624572 -12.4698039 + 3 -0.9022921 3.9030948 -0.5914592 -4.4877871 0.9194815 1.9450261 + 7 8 9 10 11 12 + 1 2.1450311 0.5806599 -0.4622905 0.0587025 1.0101214 2.2115393 + 2 0.8425244 0.8568262 2.1723549 0.0633437 -0.5869343 -0.3001273 + 3 0.6104401 -2.1021861 0.6323222 2.6196648 -2.0476560 0.8616613 + 13 14 15 16 17 + 1 0.0570448 -0.1033219 -0.8886425 -0.2680089 -2.3227987 + 2 -2.2657633 0.0509305 0.5870501 2.2115354 0.0460237 + 3 0.5063501 -2.6512759 2.1313146 -0.6358699 -0.7108291 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2727374 2.6797904 6.2371796 -1.2824491 -6.5621747 -7.3631203 + 2 6.8238445 0.7135247 -5.3523708 1.4445843 5.1624572 -12.4698039 + 3 -0.9022921 3.9030948 -0.5914592 -4.4877871 0.9194815 1.9450261 + 7 8 9 10 11 12 + 1 2.1450311 0.5806599 -0.4622905 0.0587025 1.0101214 2.2115393 + 2 0.8425244 0.8568262 2.1723549 0.0633437 -0.5869343 -0.3001273 + 3 0.6104401 -2.1021861 0.6323222 2.6196648 -2.0476560 0.8616613 + 13 14 15 16 17 + 1 0.0570448 -0.1033219 -0.8886425 -0.2680089 -2.3227987 + 2 -2.2657633 0.0509305 0.5870501 2.2115354 0.0460237 + 3 0.5063501 -2.6512759 2.1313146 -0.6358699 -0.7108291 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5526490 -7.2330253 -9.4740054 3.3386041 10.5918967 14.7148005 + 2 -8.9547901 -1.8864184 6.5593287 -4.6067939 -6.9964507 24.6630093 + 3 0.3679670 -4.8285784 0.9097888 6.1810457 -1.0686359 -4.0760290 + 7 8 9 10 11 12 + 1 -6.3748567 -1.0838895 2.3161877 0.5022055 -2.4330478 -6.3171906 + 2 -1.8839861 -2.0354660 -6.0384721 0.0074766 1.4101915 0.4133591 + 3 -1.8573311 6.2333456 -1.8210984 -8.0198804 6.0878487 -2.5733536 + 13 14 15 16 17 + 1 0.7924839 -0.1438597 1.8284395 -0.2596881 6.7875942 + 2 6.6177157 -0.0843165 -1.2739348 -6.4073939 0.4969416 + 3 -1.4709147 8.1689517 -6.4187645 1.8951822 2.2904563 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0975851 0.1253239 -0.2272729 0.1559896 0.1742158 -0.3075424 + 2 -0.3585774 0.0676296 0.2956135 0.4397497 -0.2195755 -0.6476099 + 3 0.0998765 -0.1396746 0.0157633 0.0370146 -0.0426680 0.2152255 + 7 8 9 10 11 12 + 1 0.4689504 0.0135189 -0.2632623 -0.0759414 0.0922062 0.4380286 + 2 0.0588416 0.0553767 0.3819275 -0.0105237 -0.0281736 0.0406816 + 3 0.1601766 -0.4647817 0.1501655 0.4590615 -0.4572301 0.2133769 + 13 14 15 16 17 + 1 -0.1748434 0.0485910 -0.0376015 0.1331990 -0.4659744 + 2 -0.4430569 0.0139757 0.0247639 0.4443719 -0.1154149 + 3 0.1167009 -0.4959200 0.4809119 -0.1550211 -0.1929777 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3609788 4.4544994 3.4203653 -2.2104587 -4.1678928 -7.0782148 + 2 2.4223243 1.1147680 -1.4453534 2.7657562 2.0080941 -11.6160390 + 3 0.4556926 1.0289540 -0.3300971 -1.7042574 0.1815198 1.9390775 + 7 8 9 10 11 12 + 1 3.8424087 0.4925984 -1.6356574 -0.4988499 1.3479352 3.7445607 + 2 0.9936153 1.1345441 3.5513912 -0.0621583 -0.8016912 -0.1476399 + 3 1.1141596 -3.7476401 1.0642770 5.0289159 -3.6625710 1.5352804 + 13 14 15 16 17 + 1 -0.7043105 0.2061373 -0.9098289 0.4163776 -4.0806484 + 2 -3.9871263 0.0206530 0.6673577 3.8284511 -0.4469468 + 3 0.8678933 -5.1102223 3.8901168 -1.1308816 -1.4202175 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3609788 4.4544994 3.4203653 -2.2104587 -4.1678928 -7.0782148 + 2 2.4223243 1.1147680 -1.4453534 2.7657562 2.0080941 -11.6160390 + 3 0.4556926 1.0289540 -0.3300971 -1.7042574 0.1815198 1.9390775 + 7 8 9 10 11 12 + 1 3.8424087 0.4925984 -1.6356574 -0.4988499 1.3479352 3.7445607 + 2 0.9936153 1.1345441 3.5513912 -0.0621583 -0.8016912 -0.1476399 + 3 1.1141596 -3.7476401 1.0642770 5.0289159 -3.6625710 1.5352804 + 13 14 15 16 17 + 1 -0.7043105 0.2061373 -0.9098289 0.4163776 -4.0806484 + 2 -3.9871263 0.0206530 0.6673577 3.8284511 -0.4469468 + 3 0.8678933 -5.1102223 3.8901168 -1.1308816 -1.4202175 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165444 -0.0264991 0.0437117 -0.0017282 -0.0360620 0.0340666 + 2 0.0672782 -0.0094738 -0.0572353 -0.0432660 0.0453768 0.0704562 + 3 -0.0201890 0.0360029 -0.0039574 -0.0259228 0.0102576 -0.0233173 + 7 8 9 10 11 12 + 1 -0.0816817 -0.0028653 0.0451129 0.0138613 -0.0172157 -0.0769414 + 2 -0.0110289 -0.0112580 -0.0673320 0.0019032 0.0066129 -0.0062864 + 3 -0.0275814 0.0806980 -0.0258023 -0.0877518 0.0795884 -0.0369767 + 13 14 15 16 17 + 1 0.0296083 -0.0075181 0.0076506 -0.0218854 0.0818410 + 2 0.0782200 -0.0012307 -0.0051976 -0.0769560 0.0194175 + 3 -0.0200450 0.0883938 -0.0835635 0.0265939 0.0335726 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000265 0.0000893 -0.0000218 -0.0000423 -0.0000170 -0.0000104 + 2 0.0000794 0.0000301 -0.0000172 0.0000303 -0.0000981 0.0000127 + 3 0.0010550 -0.0002013 0.0000385 0.0000930 -0.0000451 -0.0000173 + 7 8 9 10 11 12 + 1 -0.0001481 0.0000225 0.0000904 -0.0000219 -0.0000006 -0.0000034 + 2 -0.0000337 0.0000230 -0.0001305 0.0000416 0.0000054 -0.0000130 + 3 -0.0001362 -0.0005643 -0.0001360 0.0000101 -0.0000200 -0.0000118 + 13 14 15 16 17 + 1 -0.0000170 0.0000285 0.0000172 -0.0000058 0.0000138 + 2 -0.0000108 0.0000119 0.0000393 0.0000085 0.0000212 + 3 -0.0000155 -0.0000726 0.0000153 0.0000035 0.0000047 + Max gradient component = 1.055E-03 + RMS gradient = 1.779E-04 + Gradient time: CPU 70.02 s wall 70.05 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0825327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3969103772 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2019330365 2.69E-05 + 2 -272.2021805690 3.93E-06 + 3 -272.2021807832 2.00E-06 + 4 -272.2021808299 5.44E-07 + 5 -272.2021808323 2.06E-07 + 6 -272.2021808328 6.42E-08 + 7 -272.2021808336 2.65E-08 + 8 -272.2021808342 2.24E-08 + 9 -272.2021808354 2.17E-08 + 10 -272.2021808376 1.99E-08 + 11 -272.2021808393 1.61E-08 + 12 -272.2021808401 1.06E-08 + 13 -272.2021808403 4.84E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 874.26 s wall 880.34 s + SCF energy in the final basis set = -272.2021808403 + Total energy in the final basis set = -272.2021808403 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.815 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.226 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.707 3.710 3.734 + 3.746 3.766 3.777 3.796 3.816 3.867 3.876 3.911 + 3.929 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.584 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.513 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.042 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.771 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.564 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.640 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680029 -0.004102 + 2 C -0.090823 0.029978 + 3 C -0.636103 0.005511 + 4 C -0.274022 -0.056274 + 5 C -0.664192 0.077189 + 6 O -0.117578 0.890899 + 7 H 0.206960 0.001976 + 8 H 0.225006 0.000002 + 9 H 0.190350 -0.000585 + 10 H 0.277666 0.001827 + 11 H 0.206029 -0.000022 + 12 H 0.197489 -0.001245 + 13 H 0.208259 0.001326 + 14 H 0.300224 0.037424 + 15 H 0.225620 -0.003854 + 16 H 0.206761 0.020666 + 17 H 0.218381 -0.000718 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7345 Y -2.0357 Z 0.2731 + Tot 2.1813 + Quadrupole Moments (Debye-Ang) + XX -40.1453 XY -3.4476 YY -42.8252 + XZ 0.4724 YZ 0.4443 ZZ -39.4159 + Octopole Moments (Debye-Ang^2) + XXX 5.7352 XXY -3.6747 XYY -2.2101 + YYY 0.1914 XXZ -1.1679 XYZ 0.1719 + YYZ 0.0435 XZZ 1.8637 YZZ 1.0343 + ZZZ 0.2131 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1944 XXXY 1.3686 XXYY -150.5006 + XYYY -4.1012 YYYY -334.3309 XXXZ 6.9103 + XXYZ -0.0247 XYYZ 0.9193 YYYZ -0.3374 + XXZZ -99.1315 XYZZ 0.7912 YYZZ -72.6633 + XZZZ -2.2101 YZZZ 1.0150 ZZZZ -88.5900 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2737490 2.6780054 6.2371927 -1.2821762 -6.5622905 -7.3631569 + 2 6.8263587 0.7094039 -5.3524592 1.4448084 5.1624360 -12.4698449 + 3 -0.8955542 3.8987746 -0.5927163 -4.4889932 0.9187914 1.9445203 + 7 8 9 10 11 12 + 1 2.1474741 0.5803754 -0.4636895 0.0584622 1.0100860 2.2115848 + 2 0.8427865 0.8563383 2.1743763 0.0629119 -0.5867731 -0.3002080 + 3 0.6087943 -2.0971880 0.6306716 2.6198167 -2.0477495 0.8615242 + 13 14 15 16 17 + 1 0.0570444 -0.1031660 -0.8887316 -0.2679735 -2.3227897 + 2 -2.2657870 0.0510617 0.5870351 2.2115297 0.0460255 + 3 0.5062728 -2.6513217 2.1312642 -0.6360292 -0.7108780 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2737490 2.6780054 6.2371927 -1.2821762 -6.5622905 -7.3631569 + 2 6.8263587 0.7094039 -5.3524592 1.4448084 5.1624360 -12.4698449 + 3 -0.8955542 3.8987746 -0.5927163 -4.4889932 0.9187914 1.9445203 + 7 8 9 10 11 12 + 1 2.1474741 0.5803754 -0.4636895 0.0584622 1.0100860 2.2115848 + 2 0.8427865 0.8563383 2.1743763 0.0629119 -0.5867731 -0.3002080 + 3 0.6087943 -2.0971880 0.6306716 2.6198167 -2.0477495 0.8615242 + 13 14 15 16 17 + 1 0.0570444 -0.1031660 -0.8887316 -0.2679735 -2.3227897 + 2 -2.2657870 0.0510617 0.5870351 2.2115297 0.0460255 + 3 0.5062728 -2.6513217 2.1312642 -0.6360292 -0.7108780 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5520371 -7.2301041 -9.4756544 3.3400184 10.5926503 14.7153654 + 2 -8.9582338 -1.8749102 6.5603294 -4.6067566 -6.9975169 24.6631095 + 3 0.3257916 -4.8060102 0.9104835 6.1834008 -1.0674744 -4.0754196 + 7 8 9 10 11 12 + 1 -6.3837595 -1.0838714 2.3222431 0.5004761 -2.4327183 -6.3171004 + 2 -1.8842965 -2.0328562 -6.0453846 0.0041122 1.4100198 0.4133977 + 3 -1.8462728 6.2228369 -1.8082435 -8.0191942 6.0883212 -2.5730889 + 13 14 15 16 17 + 1 0.7925594 -0.1444893 1.8285108 -0.2596324 6.7875431 + 2 6.6181650 -0.0847859 -1.2737308 -6.4076245 0.4969625 + 3 -1.4709861 8.1689094 -6.4189195 1.8951825 2.2906832 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0978546 0.1254105 -0.2271733 0.1558284 0.1741603 -0.3075861 + 2 -0.3589411 0.0674343 0.2955583 0.4397270 -0.2195212 -0.6476194 + 3 0.1015104 -0.1406119 0.0158639 0.0369827 -0.0426498 0.2152418 + 7 8 9 10 11 12 + 1 0.4696443 0.0135029 -0.2637334 -0.0758050 0.0921868 0.4380357 + 2 0.0588874 0.0551561 0.3824807 -0.0102999 -0.0281793 0.0406992 + 3 0.1593308 -0.4637135 0.1492332 0.4589077 -0.4572560 0.2133865 + 13 14 15 16 17 + 1 -0.1748538 0.0486053 -0.0375939 0.1332031 -0.4659773 + 2 -0.4431020 0.0139875 0.0247531 0.4443962 -0.1154167 + 3 0.1167171 -0.4958845 0.4809340 -0.1550037 -0.1929887 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3595447 4.4532100 3.4219371 -2.2119919 -4.1684854 -7.0786979 + 2 2.4234877 1.1073532 -1.4461925 2.7655494 2.0091445 -11.6160834 + 3 0.4878483 1.0117569 -0.3296193 -1.7053738 0.1810297 1.9389565 + 7 8 9 10 11 12 + 1 3.8486426 0.4928499 -1.6401295 -0.4970358 1.3476579 3.7444155 + 2 0.9936565 1.1325555 3.5561024 -0.0586423 -0.8016725 -0.1476157 + 3 1.1057083 -3.7418970 1.0541051 5.0282390 -3.6629331 1.5351434 + 13 14 15 16 17 + 1 -0.7043810 0.2066002 -0.9098172 0.4162831 -4.0806022 + 2 -3.9875047 0.0209840 0.6671766 3.8286684 -0.4469672 + 3 0.8680278 -5.1101706 3.8903030 -1.1307372 -1.4203869 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3595447 4.4532100 3.4219371 -2.2119919 -4.1684854 -7.0786979 + 2 2.4234877 1.1073532 -1.4461925 2.7655494 2.0091445 -11.6160834 + 3 0.4878483 1.0117569 -0.3296193 -1.7053738 0.1810297 1.9389565 + 7 8 9 10 11 12 + 1 3.8486426 0.4928499 -1.6401295 -0.4970358 1.3476579 3.7444155 + 2 0.9936565 1.1325555 3.5561024 -0.0586423 -0.8016725 -0.1476157 + 3 1.1057083 -3.7418970 1.0541051 5.0282390 -3.6629331 1.5351434 + 13 14 15 16 17 + 1 -0.7043810 0.2066002 -0.9098172 0.4162831 -4.0806022 + 2 -3.9875047 0.0209840 0.6671766 3.8286684 -0.4469672 + 3 0.8680278 -5.1101706 3.8903030 -1.1307372 -1.4203869 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165891 -0.0264845 0.0436891 -0.0017014 -0.0360527 0.0340746 + 2 0.0673057 -0.0093681 -0.0572231 -0.0432591 0.0453607 0.0704571 + 3 -0.0205477 0.0362206 -0.0039835 -0.0259238 0.0102549 -0.0233228 + 7 8 9 10 11 12 + 1 -0.0818354 -0.0028656 0.0452151 0.0138319 -0.0172119 -0.0769391 + 2 -0.0110349 -0.0112195 -0.0674475 0.0018478 0.0066146 -0.0062888 + 3 -0.0274105 0.0804928 -0.0256080 -0.0877335 0.0795943 -0.0369764 + 13 14 15 16 17 + 1 0.0296088 -0.0075233 0.0076499 -0.0218855 0.0818409 + 2 0.0782267 -0.0012346 -0.0051951 -0.0769595 0.0194179 + 3 -0.0200477 0.0883936 -0.0835668 0.0265899 0.0335748 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000089 0.0000373 -0.0000087 -0.0000226 -0.0000181 -0.0000009 + 2 -0.0000228 -0.0000869 0.0000129 0.0000691 -0.0000968 0.0000189 + 3 -0.0009516 0.0001299 0.0000284 0.0000927 -0.0000482 -0.0000239 + 7 8 9 10 11 12 + 1 0.0001662 -0.0000087 -0.0000943 -0.0000706 0.0000005 -0.0000035 + 2 -0.0000011 -0.0000258 0.0001273 -0.0000703 0.0000095 -0.0000157 + 3 0.0001500 0.0005312 0.0001584 0.0000357 -0.0000230 -0.0000111 + 13 14 15 16 17 + 1 -0.0000223 0.0000270 0.0000180 -0.0000051 0.0000148 + 2 -0.0000020 0.0000127 0.0000389 0.0000103 0.0000220 + 3 -0.0000160 -0.0000739 0.0000148 0.0000023 0.0000042 + Max gradient component = 9.516E-04 + RMS gradient = 1.636E-04 + Gradient time: CPU 72.03 s wall 71.98 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6627090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.4002804366 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2024897147 2.38E-05 + 2 -272.2021806081 2.79E-06 + 3 -272.2021806825 2.08E-06 + 4 -272.2021807265 5.47E-07 + 5 -272.2021807300 1.31E-07 + 6 -272.2021807304 5.94E-08 + 7 -272.2021807303 1.12E-08 + 8 -272.2021807297 7.10E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 543.03 s wall 547.12 s + SCF energy in the final basis set = -272.2021807297 + Total energy in the final basis set = -272.2021807297 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.358 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.815 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.382 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.225 4.234 4.248 4.296 4.336 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.630 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.344 + 5.366 5.404 5.406 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.915 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.238 24.312 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.280 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.718 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.643 4.673 4.697 4.713 + 4.847 5.011 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.410 5.445 5.508 5.550 5.577 5.594 + 5.609 5.641 5.650 5.667 5.860 5.918 6.614 6.897 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.236 + 24.306 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680312 -0.004109 + 2 C -0.090839 0.029942 + 3 C -0.635980 0.005528 + 4 C -0.273879 -0.056265 + 5 C -0.664404 0.077172 + 6 O -0.117588 0.890907 + 7 H 0.206796 0.001972 + 8 H 0.225394 0.000002 + 9 H 0.190092 -0.000583 + 10 H 0.277899 0.001844 + 11 H 0.206041 -0.000022 + 12 H 0.197536 -0.001246 + 13 H 0.208217 0.001324 + 14 H 0.300229 0.037435 + 15 H 0.225612 -0.003852 + 16 H 0.206796 0.020671 + 17 H 0.218390 -0.000720 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7344 Y -2.0359 Z 0.2735 + Tot 2.1815 + Quadrupole Moments (Debye-Ang) + XX -40.1459 XY -3.4468 YY -42.8298 + XZ 0.4722 YZ 0.4432 ZZ -39.4113 + Octopole Moments (Debye-Ang^2) + XXX 5.7176 XXY -3.6756 XYY -2.2125 + YYY 0.1954 XXZ -1.1722 XYZ 0.1733 + YYZ 0.0397 XZZ 1.8547 YZZ 1.0301 + ZZZ 0.2013 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1569 XXXY 1.3670 XXYY -150.4974 + XYYY -4.0970 YYYY -334.3902 XXXZ 6.9318 + XXYZ -0.0200 XYYZ 0.9251 YYYZ -0.3207 + XXZZ -99.1170 XYZZ 0.7979 YYZZ -72.6569 + XZZZ -2.1887 YZZZ 1.0277 ZZZZ -88.5677 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2748215 2.6823104 6.2367355 -1.2860717 -6.5632319 -7.3639771 + 2 6.8222663 0.7121588 -5.3485158 1.4434962 5.1629697 -12.4711758 + 3 -0.8980386 3.9018126 -0.5908420 -4.4915799 0.9189715 1.9445033 + 7 8 9 10 11 12 + 1 2.1461477 0.5806401 -0.4628321 0.0597493 1.0101335 2.2113473 + 2 0.8424115 0.8564895 2.1733665 0.0631240 -0.5867176 -0.2999670 + 3 0.6096267 -2.0995848 0.6314983 2.6203158 -2.0475318 0.8615660 + 13 14 15 16 17 + 1 0.0571781 -0.1032437 -0.8888016 -0.2680408 -2.3228647 + 2 -2.2656607 0.0509701 0.5871066 2.2116357 0.0460420 + 3 0.5063157 -2.6515258 2.1313542 -0.6359860 -0.7108753 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2748215 2.6823104 6.2367355 -1.2860717 -6.5632319 -7.3639771 + 2 6.8222663 0.7121588 -5.3485158 1.4434962 5.1629697 -12.4711758 + 3 -0.8980386 3.9018126 -0.5908420 -4.4915799 0.9189715 1.9445033 + 7 8 9 10 11 12 + 1 2.1461477 0.5806401 -0.4628321 0.0597493 1.0101335 2.2113473 + 2 0.8424115 0.8564895 2.1733665 0.0631240 -0.5867176 -0.2999670 + 3 0.6096267 -2.0995848 0.6314983 2.6203158 -2.0475318 0.8615660 + 13 14 15 16 17 + 1 0.0571781 -0.1032437 -0.8888016 -0.2680408 -2.3228647 + 2 -2.2656607 0.0509701 0.5871066 2.2116357 0.0460420 + 3 0.5063157 -2.6515258 2.1313542 -0.6359860 -0.7108753 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5594497 -7.2171227 -9.4783819 3.3428998 10.5934706 14.7158247 + 2 -8.9526335 -1.8807612 6.5535242 -4.6048711 -6.9980494 24.6652253 + 3 0.3461547 -4.8197936 0.9066934 6.1908320 -1.0680409 -4.0759321 + 7 8 9 10 11 12 + 1 -6.3799756 -1.0843115 2.3191456 0.4940820 -2.4332707 -6.3178560 + 2 -1.8852286 -2.0338680 -6.0405601 0.0059098 1.4098567 0.4141943 + 3 -1.8512766 6.2278883 -1.8151582 -8.0224433 6.0876397 -2.5726185 + 13 14 15 16 17 + 1 0.7925904 -0.1443204 1.8285933 -0.2596461 6.7877283 + 2 6.6168286 -0.0846537 -1.2740563 -6.4078311 0.4969741 + 3 -1.4710714 8.1702613 -6.4190582 1.8953069 2.2906165 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0973947 0.1239881 -0.2269580 0.1559945 0.1742199 -0.3075164 + 2 -0.3587290 0.0674545 0.2956284 0.4396844 -0.2195546 -0.6475611 + 3 0.1006620 -0.1401410 0.0159153 0.0368181 -0.0426583 0.2152533 + 7 8 9 10 11 12 + 1 0.4693407 0.0135256 -0.2635050 -0.0753883 0.0922157 0.4380887 + 2 0.0589601 0.0552589 0.3821132 -0.0104175 -0.0281754 0.0406147 + 3 0.1597211 -0.4642472 0.1497283 0.4591660 -0.4572151 0.2133467 + 13 14 15 16 17 + 1 -0.1748596 0.0486188 -0.0375946 0.1332014 -0.4659768 + 2 -0.4430120 0.0139922 0.0247666 0.4443936 -0.1154169 + 3 0.1167105 -0.4959888 0.4809294 -0.1550171 -0.1929832 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3653507 4.4380335 3.4246998 -2.2114225 -4.1684580 -7.0784384 + 2 2.4217426 1.1105333 -1.4432713 2.7649794 2.0091706 -11.6169585 + 3 0.4716649 1.0219319 -0.3276958 -1.7102047 0.1814081 1.9394745 + 7 8 9 10 11 12 + 1 3.8462459 0.4930182 -1.6379637 -0.4923297 1.3481317 3.7453407 + 2 0.9948435 1.1333526 3.5524796 -0.0605081 -0.8015614 -0.1485460 + 3 1.1094430 -3.7446630 1.0596429 5.0308364 -3.6625000 1.5346801 + 13 14 15 16 17 + 1 -0.7045274 0.2064940 -0.9098265 0.4163672 -4.0807156 + 2 -3.9863905 0.0209387 0.6674179 3.8287697 -0.4469921 + 3 0.8680702 -5.1112222 3.8903530 -1.1308930 -1.4203260 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3653507 4.4380335 3.4246998 -2.2114225 -4.1684580 -7.0784384 + 2 2.4217426 1.1105333 -1.4432713 2.7649794 2.0091706 -11.6169585 + 3 0.4716649 1.0219319 -0.3276958 -1.7102047 0.1814081 1.9394745 + 7 8 9 10 11 12 + 1 3.8462459 0.4930182 -1.6379637 -0.4923297 1.3481317 3.7453407 + 2 0.9948435 1.1333526 3.5524796 -0.0605081 -0.8015614 -0.1485460 + 3 1.1094430 -3.7446630 1.0596429 5.0308364 -3.6625000 1.5346801 + 13 14 15 16 17 + 1 -0.7045274 0.2064940 -0.9098265 0.4163672 -4.0807156 + 2 -3.9863905 0.0209387 0.6674179 3.8287697 -0.4469921 + 3 0.8680702 -5.1112222 3.8903530 -1.1308930 -1.4203260 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165045 -0.0262574 0.0436603 -0.0016973 -0.0360648 0.0340617 + 2 0.0673093 -0.0094072 -0.0572655 -0.0432499 0.0453681 0.0704498 + 3 -0.0203670 0.0361033 -0.0040000 -0.0258485 0.0102524 -0.0233275 + 7 8 9 10 11 12 + 1 -0.0817717 -0.0028687 0.0451677 0.0137445 -0.0172185 -0.0769573 + 2 -0.0110557 -0.0112365 -0.0673694 0.0018771 0.0066134 -0.0062696 + 3 -0.0274879 0.0805951 -0.0257132 -0.0877852 0.0795891 -0.0369688 + 13 14 15 16 17 + 1 0.0296139 -0.0075222 0.0076501 -0.0218855 0.0818407 + 2 0.0782098 -0.0012349 -0.0051982 -0.0769589 0.0194182 + 3 -0.0200487 0.0884059 -0.0835653 0.0265927 0.0335735 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001675 0.0009519 -0.0002442 -0.0002973 -0.0000642 -0.0000454 + 2 -0.0000442 -0.0000218 0.0001000 0.0000390 -0.0000957 -0.0000203 + 3 0.0000760 -0.0000868 0.0000709 0.0000169 -0.0000671 -0.0000285 + 7 8 9 10 11 12 + 1 -0.0000131 0.0000037 0.0000125 -0.0001423 -0.0000084 -0.0000365 + 2 -0.0000691 -0.0000034 0.0000298 -0.0000147 0.0000157 0.0000264 + 3 0.0000263 -0.0000117 -0.0000019 0.0000897 -0.0000180 0.0000055 + 13 14 15 16 17 + 1 -0.0000046 0.0000266 0.0000206 -0.0000038 0.0000119 + 2 -0.0000248 0.0000124 0.0000366 0.0000090 0.0000252 + 3 -0.0000236 -0.0000697 0.0000130 0.0000036 0.0000055 + Max gradient component = 9.519E-04 + RMS gradient = 1.523E-04 + Gradient time: CPU 72.92 s wall 72.93 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6647090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3901556644 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9131 shell pairs + There are 47309 function pairs ( 56933 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2018228136 3.71E-05 + 2 -272.2021807500 3.89E-06 + 3 -272.2021808476 3.34E-06 + 4 -272.2021809642 5.85E-07 + 5 -272.2021809675 2.20E-07 + 6 -272.2021809683 7.58E-08 + 7 -272.2021809682 2.14E-08 + 8 -272.2021809680 1.60E-08 + 9 -272.2021809685 1.46E-08 + 10 -272.2021809677 1.39E-08 + 11 -272.2021809691 1.31E-08 + 12 -272.2021809696 1.06E-08 + 13 -272.2021809694 6.87E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 863.11 s wall 869.71 s + SCF energy in the final basis set = -272.2021809694 + Total energy in the final basis set = -272.2021809694 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.271 + 0.279 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.559 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.330 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.098 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.510 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.766 3.777 3.797 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.053 5.175 5.201 5.240 5.305 5.343 + 5.366 5.404 5.407 5.508 5.547 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.181 24.240 24.310 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.419 -0.407 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.759 + 1.838 1.851 1.889 2.112 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.981 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.596 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.856 3.873 + 3.906 3.927 3.945 3.960 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.576 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.183 5.235 5.288 5.331 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.238 + 24.304 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680246 -0.004109 + 2 C -0.090315 0.030073 + 3 C -0.636042 0.005493 + 4 C -0.274302 -0.056291 + 5 C -0.664118 0.077201 + 6 O -0.117605 0.890895 + 7 H 0.206755 0.001987 + 8 H 0.225386 0.000003 + 9 H 0.190196 -0.000586 + 10 H 0.277526 0.001812 + 11 H 0.205996 -0.000023 + 12 H 0.197500 -0.001246 + 13 H 0.208293 0.001329 + 14 H 0.300225 0.037370 + 15 H 0.225611 -0.003855 + 16 H 0.206775 0.020667 + 17 H 0.218364 -0.000718 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7349 Y -2.0355 Z 0.2735 + Tot 2.1814 + Quadrupole Moments (Debye-Ang) + XX -40.1481 XY -3.4485 YY -42.8242 + XZ 0.4709 YZ 0.4430 ZZ -39.4146 + Octopole Moments (Debye-Ang^2) + XXX 5.7633 XXY -3.6703 XYY -2.2057 + YYY 0.1948 XXZ -1.1698 XYZ 0.1729 + YYZ 0.0403 XZZ 1.8641 YZZ 1.0302 + ZZZ 0.2025 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2828 XXXY 1.3560 XXYY -150.5188 + XYYY -4.1122 YYYY -334.3249 XXXZ 6.9205 + XXYZ -0.0190 XYYZ 0.9203 YYYZ -0.3215 + XXZZ -99.1356 XYZZ 0.7955 YYZZ -72.6547 + XZZZ -2.2074 YZZZ 1.0272 ZZZZ -88.5908 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2716622 2.6754968 6.2376332 -1.2785585 -6.5612347 -7.3623004 + 2 6.8279394 0.7107754 -5.3563187 1.4458936 5.1619242 -12.4684746 + 3 -0.8998237 3.9000720 -0.5933347 -4.4852074 0.9193011 1.9450427 + 7 8 9 10 11 12 + 1 2.1463589 0.5803946 -0.4631487 0.0574171 1.0100737 2.2117770 + 2 0.8428998 0.8566740 2.1733657 0.0631318 -0.5869899 -0.3003687 + 3 0.6096105 -2.0997824 0.6314984 2.6191628 -2.0478738 0.8616196 + 13 14 15 16 17 + 1 0.0569109 -0.1032440 -0.8885726 -0.2679416 -2.3227238 + 2 -2.2658895 0.0510222 0.5869786 2.2114295 0.0460073 + 3 0.5063072 -2.6510720 2.1312247 -0.6359132 -0.7108318 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2716622 2.6754968 6.2376332 -1.2785585 -6.5612347 -7.3623004 + 2 6.8279394 0.7107754 -5.3563187 1.4458936 5.1619242 -12.4684746 + 3 -0.8998237 3.9000720 -0.5933347 -4.4852074 0.9193011 1.9450427 + 7 8 9 10 11 12 + 1 2.1463589 0.5803946 -0.4631487 0.0574171 1.0100737 2.2117770 + 2 0.8428998 0.8566740 2.1733657 0.0631318 -0.5869899 -0.3003687 + 3 0.6096105 -2.0997824 0.6314984 2.6191628 -2.0478738 0.8616196 + 13 14 15 16 17 + 1 0.0569109 -0.1032440 -0.8885726 -0.2679416 -2.3227238 + 2 -2.2658895 0.0510222 0.5869786 2.2114295 0.0460073 + 3 0.5063072 -2.6510720 2.1312247 -0.6359132 -0.7108318 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5452257 -7.2459293 -9.4712747 3.3358257 10.5910307 14.7142667 + 2 -8.9603805 -1.8805215 6.5661118 -4.6086529 -6.9959095 24.6608567 + 3 0.3476255 -4.8149475 0.9136465 6.1739574 -1.0682035 -4.0756812 + 7 8 9 10 11 12 + 1 -6.3786420 -1.0834492 2.3192921 0.5085793 -2.4324840 -6.3164325 + 2 -1.8830399 -2.0344563 -6.0433030 0.0056798 1.4103650 0.4125611 + 3 -1.8523385 6.2282869 -1.8141875 -8.0166279 6.0885205 -2.5738326 + 13 14 15 16 17 + 1 0.7924448 -0.1441022 1.8283677 -0.2596781 6.7874107 + 2 6.6190584 -0.0845228 -1.2736072 -6.4071683 0.4969292 + 3 -1.4708297 8.1676163 -6.4186171 1.8950803 2.2905320 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0980455 0.1267427 -0.2274894 0.1558173 0.1741590 -0.3076083 + 2 -0.3587900 0.0676075 0.2955458 0.4397883 -0.2195418 -0.6476658 + 3 0.1007234 -0.1401364 0.0157079 0.0371590 -0.0426506 0.2152233 + 7 8 9 10 11 12 + 1 0.4692548 0.0134962 -0.2634914 -0.0763567 0.0921764 0.4379751 + 2 0.0587679 0.0552739 0.3822957 -0.0104061 -0.0281782 0.0407663 + 3 0.1597875 -0.4642484 0.1496710 0.4588021 -0.4572699 0.2134172 + 13 14 15 16 17 + 1 -0.1748367 0.0485816 -0.0376016 0.1332009 -0.4659745 + 2 -0.4431472 0.0139748 0.0247503 0.4443733 -0.1154146 + 3 0.1167073 -0.4958167 0.4809159 -0.1550091 -0.1929837 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3551660 4.4695904 3.4176045 -2.2111206 -4.1678761 -7.0784034 + 2 2.4240577 1.1115388 -1.4482503 2.7663059 2.0080591 -11.6151279 + 3 0.4718675 1.0189086 -0.3320839 -1.6997419 0.1812671 1.9387147 + 7 8 9 10 11 12 + 1 3.8448049 0.4924306 -1.6378287 -0.5035383 1.3474511 3.7436333 + 2 0.9924147 1.1337498 3.5550189 -0.0602933 -0.8018119 -0.1467082 + 3 1.1104324 -3.7448694 1.0587399 5.0263188 -3.6629952 1.5357518 + 13 14 15 16 17 + 1 -0.7041569 0.2063121 -0.9098293 0.4162972 -4.0805369 + 2 -3.9882466 0.0207686 0.6671144 3.8283317 -0.4469212 + 3 0.8678514 -5.1091864 3.8900584 -1.1307467 -1.4202870 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3551660 4.4695904 3.4176045 -2.2111206 -4.1678761 -7.0784034 + 2 2.4240577 1.1115388 -1.4482503 2.7663059 2.0080591 -11.6151279 + 3 0.4718675 1.0189086 -0.3320839 -1.6997419 0.1812671 1.9387147 + 7 8 9 10 11 12 + 1 3.8448049 0.4924306 -1.6378287 -0.5035383 1.3474511 3.7436333 + 2 0.9924147 1.1337498 3.5550189 -0.0602933 -0.8018119 -0.1467082 + 3 1.1104324 -3.7448694 1.0587399 5.0263188 -3.6629952 1.5357518 + 13 14 15 16 17 + 1 -0.7041569 0.2063121 -0.9098293 0.4162972 -4.0805369 + 2 -3.9882466 0.0207686 0.6671144 3.8283317 -0.4469212 + 3 0.8678514 -5.1091864 3.8900584 -1.1307467 -1.4202870 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0166290 -0.0267250 0.0437404 -0.0017308 -0.0360505 0.0340786 + 2 0.0672747 -0.0094339 -0.0571934 -0.0432750 0.0453696 0.0704629 + 3 -0.0203692 0.0361182 -0.0039399 -0.0259933 0.0102582 -0.0233150 + 7 8 9 10 11 12 + 1 -0.0817453 -0.0028622 0.0451603 0.0139485 -0.0172089 -0.0769231 + 2 -0.0110079 -0.0112410 -0.0674102 0.0018739 0.0066142 -0.0063058 + 3 -0.0275042 0.0805953 -0.0256972 -0.0877000 0.0795934 -0.0369844 + 13 14 15 16 17 + 1 0.0296030 -0.0075203 0.0076506 -0.0218855 0.0818412 + 2 0.0782371 -0.0012316 -0.0051944 -0.0769563 0.0194172 + 3 -0.0200441 0.0883817 -0.0835649 0.0265914 0.0335740 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001861 -0.0008243 0.0002141 0.0002330 0.0000285 0.0000333 + 2 0.0001013 -0.0000337 -0.0001049 0.0000599 -0.0000985 0.0000512 + 3 0.0000237 0.0000150 -0.0000041 0.0001739 -0.0000277 -0.0000154 + 7 8 9 10 11 12 + 1 0.0000312 0.0000099 -0.0000163 0.0000499 0.0000084 0.0000298 + 2 0.0000346 0.0000003 -0.0000330 -0.0000140 -0.0000008 -0.0000553 + 3 -0.0000122 -0.0000181 0.0000246 -0.0000443 -0.0000251 -0.0000284 + 13 14 15 16 17 + 1 -0.0000349 0.0000272 0.0000148 -0.0000072 0.0000167 + 2 0.0000122 0.0000112 0.0000417 0.0000099 0.0000179 + 3 -0.0000079 -0.0000771 0.0000170 0.0000027 0.0000035 + Max gradient component = 8.243E-04 + RMS gradient = 1.338E-04 + Gradient time: CPU 74.40 s wall 74.49 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0669359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3965610565 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2024386059 2.70E-05 + 2 -272.2021807709 2.78E-06 + 3 -272.2021808247 2.34E-06 + 4 -272.2021808776 4.49E-07 + 5 -272.2021808800 1.50E-07 + 6 -272.2021808802 5.83E-08 + 7 -272.2021808800 1.43E-08 + 8 -272.2021808796 7.56E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 547.98 s wall 551.57 s + SCF energy in the final basis set = -272.2021808796 + Total energy in the final basis set = -272.2021808796 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.407 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.984 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.568 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.766 3.777 3.797 3.816 3.867 3.875 3.911 + 3.929 3.946 3.961 3.976 3.986 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.225 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.488 4.501 4.523 + 4.566 4.577 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.344 + 5.366 5.403 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.280 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.513 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.112 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.042 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.670 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.946 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.576 4.623 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680193 -0.004094 + 2 C -0.090695 0.030011 + 3 C -0.636048 0.005497 + 4 C -0.274194 -0.056280 + 5 C -0.664059 0.077137 + 6 O -0.117583 0.890956 + 7 H 0.206758 0.001977 + 8 H 0.225400 0.000002 + 9 H 0.190152 -0.000585 + 10 H 0.277715 0.001828 + 11 H 0.206019 -0.000022 + 12 H 0.197537 -0.001245 + 13 H 0.208209 0.001327 + 14 H 0.300218 0.037383 + 15 H 0.225599 -0.003851 + 16 H 0.206776 0.020672 + 17 H 0.218390 -0.000715 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7345 Y -2.0350 Z 0.2734 + Tot 2.1807 + Quadrupole Moments (Debye-Ang) + XX -40.1451 XY -3.4506 YY -42.8284 + XZ 0.4718 YZ 0.4436 ZZ -39.4131 + Octopole Moments (Debye-Ang^2) + XXX 5.7404 XXY -3.6737 XYY -2.2077 + YYY 0.1792 XXZ -1.1708 XYZ 0.1721 + YYZ 0.0392 XZZ 1.8591 YZZ 1.0260 + ZZZ 0.2014 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1908 XXXY 1.3485 XXYY -150.5111 + XYYY -4.1029 YYYY -334.3634 XXXZ 6.9278 + XXYZ -0.0168 XYYZ 0.9229 YYYZ -0.3145 + XXZZ -99.1248 XYZZ 0.7960 YYZZ -72.6567 + XZZZ -2.1975 YZZZ 1.0355 ZZZZ -88.5791 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2704107 2.6795804 6.2410907 -1.2835095 -6.5617099 -7.3644896 + 2 6.8213659 0.7133189 -5.3542918 1.4472438 5.1628683 -12.4698946 + 3 -0.8968731 3.9010449 -0.5935841 -4.4889747 0.9191906 1.9445694 + 7 8 9 10 11 12 + 1 2.1460093 0.5804252 -0.4629900 0.0585788 1.0102399 2.2117629 + 2 0.8425977 0.8565358 2.1730501 0.0643842 -0.5868285 -0.3001128 + 3 0.6096259 -2.0994596 0.6315089 2.6197638 -2.0478769 0.8616071 + 13 14 15 16 17 + 1 0.0571591 -0.1032699 -0.8886231 -0.2678881 -2.3227769 + 2 -2.2660706 0.0511535 0.5871001 2.2115195 0.0460606 + 3 0.5062944 -2.6513354 2.1312680 -0.6359191 -0.7108501 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2704107 2.6795804 6.2410907 -1.2835095 -6.5617099 -7.3644896 + 2 6.8213659 0.7133189 -5.3542918 1.4472438 5.1628683 -12.4698946 + 3 -0.8968731 3.9010449 -0.5935841 -4.4889747 0.9191906 1.9445694 + 7 8 9 10 11 12 + 1 2.1460093 0.5804252 -0.4629900 0.0585788 1.0102399 2.2117629 + 2 0.8425977 0.8565358 2.1730501 0.0643842 -0.5868285 -0.3001128 + 3 0.6096259 -2.0994596 0.6315089 2.6197638 -2.0478769 0.8616071 + 13 14 15 16 17 + 1 0.0571591 -0.1032699 -0.8886231 -0.2678881 -2.3227769 + 2 -2.2660706 0.0511535 0.5871001 2.2115195 0.0460606 + 3 0.5062944 -2.6513354 2.1312680 -0.6359191 -0.7108501 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5461484 -7.2328276 -9.4822301 3.3409821 10.5930242 14.7156337 + 2 -8.9549615 -1.8621442 6.5592294 -4.6133123 -6.9981230 24.6614007 + 3 0.3416022 -4.8184278 0.9151860 6.1832773 -1.0678552 -4.0756896 + 7 8 9 10 11 12 + 1 -6.3786799 -1.0836468 2.3185886 0.5010363 -2.4332300 -6.3179649 + 2 -1.8843371 -2.0341643 -6.0424744 -0.0020406 1.4099361 0.4133043 + 3 -1.8516878 6.2274900 -1.8141984 -8.0196397 6.0886296 -2.5733373 + 13 14 15 16 17 + 1 0.7934359 -0.1441352 1.8283910 -0.2599958 6.7877667 + 2 6.6171943 -0.0848497 -1.2738517 -6.4075242 0.4967181 + 3 -1.4713070 8.1690712 -6.4188751 1.8953056 2.2904560 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0978615 0.1253382 -0.2270889 0.1558733 0.1741131 -0.3074273 + 2 -0.3584842 0.0660752 0.2957963 0.4398665 -0.2195254 -0.6474801 + 3 0.1008094 -0.1400785 0.0156428 0.0370196 -0.0426812 0.2152477 + 7 8 9 10 11 12 + 1 0.4692597 0.0135080 -0.2634460 -0.0758559 0.0922034 0.4380772 + 2 0.0588787 0.0552768 0.3822592 -0.0098897 -0.0281640 0.0406906 + 3 0.1597402 -0.4642027 0.1496661 0.4589832 -0.4572825 0.2133937 + 13 14 15 16 17 + 1 -0.1749225 0.0486036 -0.0375954 0.1332169 -0.4659958 + 2 -0.4430184 0.0139886 0.0247501 0.4443879 -0.1154082 + 3 0.1167326 -0.4959173 0.4809299 -0.1550238 -0.1929790 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3569167 4.4544681 3.4246698 -2.2116838 -4.1693663 -7.0778400 + 2 2.4245166 1.0928044 -1.4437567 2.7694377 2.0093263 -11.6144953 + 3 0.4749820 1.0213193 -0.3333327 -1.7053223 0.1810547 1.9391574 + 7 8 9 10 11 12 + 1 3.8451739 0.4925824 -1.6373284 -0.4976499 1.3480029 3.7450626 + 2 0.9938702 1.1335863 3.5545338 -0.0543181 -0.8015507 -0.1476064 + 3 1.1098264 -3.7444327 1.0587486 5.0286602 -3.6630871 1.5353034 + 13 14 15 16 17 + 1 -0.7052808 0.2063498 -0.9098062 0.4165481 -4.0808189 + 2 -3.9863545 0.0209555 0.6672372 3.8285851 -0.4467713 + 3 0.8683008 -5.1102877 3.8902598 -1.1309531 -1.4201971 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3569167 4.4544681 3.4246698 -2.2116838 -4.1693663 -7.0778400 + 2 2.4245166 1.0928044 -1.4437567 2.7694377 2.0093263 -11.6144953 + 3 0.4749820 1.0213193 -0.3333327 -1.7053223 0.1810547 1.9391574 + 7 8 9 10 11 12 + 1 3.8451739 0.4925824 -1.6373284 -0.4976499 1.3480029 3.7450626 + 2 0.9938702 1.1335863 3.5545338 -0.0543181 -0.8015507 -0.1476064 + 3 1.1098264 -3.7444327 1.0587486 5.0286602 -3.6630871 1.5353034 + 13 14 15 16 17 + 1 -0.7052808 0.2063498 -0.9098062 0.4165481 -4.0808189 + 2 -3.9863545 0.0209555 0.6672372 3.8285851 -0.4467713 + 3 0.8683008 -5.1102877 3.8902598 -1.1309531 -1.4201971 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0166115 -0.0264910 0.0436505 -0.0017059 -0.0360345 0.0340448 + 2 0.0672757 -0.0091698 -0.0572473 -0.0432957 0.0453649 0.0704313 + 3 -0.0204125 0.0360986 -0.0039226 -0.0259175 0.0102609 -0.0233230 + 7 8 9 10 11 12 + 1 -0.0817560 -0.0028642 0.0451553 0.0138426 -0.0172155 -0.0769471 + 2 -0.0110358 -0.0112396 -0.0674064 0.0017647 0.0066121 -0.0062866 + 3 -0.0274950 0.0805925 -0.0256986 -0.0877435 0.0795947 -0.0369768 + 13 14 15 16 17 + 1 0.0296247 -0.0075207 0.0076498 -0.0218891 0.0818450 + 2 0.0782046 -0.0012332 -0.0051948 -0.0769590 0.0194149 + 3 -0.0200516 0.0883946 -0.0835669 0.0265945 0.0335722 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000709 0.0000681 0.0000920 -0.0000438 0.0000267 -0.0000783 + 2 -0.0002875 0.0008843 -0.0002701 -0.0000600 -0.0000889 -0.0000380 + 3 0.0001080 -0.0000435 -0.0000106 0.0000824 -0.0000302 -0.0000382 + 7 8 9 10 11 12 + 1 0.0000069 0.0000047 -0.0000206 -0.0000482 0.0000007 -0.0000094 + 2 -0.0000262 -0.0000051 -0.0000378 -0.0000994 0.0000050 -0.0000109 + 3 0.0000097 -0.0000125 0.0000266 0.0000240 -0.0000221 -0.0000099 + 13 14 15 16 17 + 1 0.0000164 0.0000276 0.0000161 -0.0000080 0.0000201 + 2 -0.0000446 0.0000146 0.0000410 0.0000093 0.0000142 + 3 -0.0000309 -0.0000745 0.0000156 0.0000042 0.0000020 + Max gradient component = 8.843E-04 + RMS gradient = 1.421E-04 + Gradient time: CPU 71.76 s wall 71.82 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0689359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3938721218 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2020419473 3.83E-05 + 2 -272.2021805514 3.94E-06 + 3 -272.2021806817 2.92E-06 + 4 -272.2021807678 5.33E-07 + 5 -272.2021807707 1.89E-07 + 6 -272.2021807714 9.02E-08 + 7 -272.2021807717 2.59E-08 + 8 -272.2021807714 1.51E-08 + 9 -272.2021807723 1.01E-08 + 10 -272.2021807720 8.39E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 673.52 s wall 678.94 s + SCF energy in the final basis set = -272.2021807720 + Total energy in the final basis set = -272.2021807720 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.973 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.484 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.406 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.407 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.686 + 2.719 2.734 2.736 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.981 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.641 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.856 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.459 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.331 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.594 + 5.609 5.640 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680365 -0.004121 + 2 C -0.090480 0.030025 + 3 C -0.635963 0.005523 + 4 C -0.273968 -0.056272 + 5 C -0.664460 0.077244 + 6 O -0.117612 0.890846 + 7 H 0.206794 0.001984 + 8 H 0.225383 0.000004 + 9 H 0.190135 -0.000585 + 10 H 0.277714 0.001826 + 11 H 0.206019 -0.000024 + 12 H 0.197500 -0.001247 + 13 H 0.208297 0.001327 + 14 H 0.300223 0.037382 + 15 H 0.225625 -0.003857 + 16 H 0.206796 0.020669 + 17 H 0.218361 -0.000724 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7349 Y -2.0365 Z 0.2735 + Tot 2.1822 + Quadrupole Moments (Debye-Ang) + XX -40.1486 XY -3.4447 YY -42.8256 + XZ 0.4714 YZ 0.4425 ZZ -39.4132 + Octopole Moments (Debye-Ang^2) + XXX 5.7409 XXY -3.6721 XYY -2.2109 + YYY 0.2108 XXZ -1.1708 XYZ 0.1742 + YYZ 0.0404 XZZ 1.8592 YZZ 1.0340 + ZZZ 0.2021 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2451 XXXY 1.3754 XXYY -150.5045 + XYYY -4.1069 YYYY -334.3512 XXXZ 6.9254 + XXYZ -0.0218 XYYZ 0.9223 YYYZ -0.3287 + XXZZ -99.1282 XYZZ 0.7969 YYZZ -72.6553 + XZZZ -2.1987 YZZZ 1.0196 ZZZZ -88.5804 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2760838 2.6781970 6.2332878 -1.2811121 -6.5627554 -7.3617885 + 2 6.8288454 0.7095986 -5.3505380 1.4421511 5.1620243 -12.4697534 + 3 -0.9009939 3.9008369 -0.5905937 -4.4878037 0.9190824 1.9449768 + 7 8 9 10 11 12 + 1 2.1464975 0.5806097 -0.4629908 0.0585866 1.0099676 2.2113613 + 2 0.8427132 0.8566277 2.1736827 0.0618717 -0.5868788 -0.3002225 + 3 0.6096112 -2.0999080 0.6314877 2.6197144 -2.0475287 0.8615785 + 13 14 15 16 17 + 1 0.0569303 -0.1032178 -0.8887511 -0.2680943 -2.3228115 + 2 -2.2654801 0.0508388 0.5869851 2.2115456 0.0459886 + 3 0.5063285 -2.6512621 2.1313109 -0.6359801 -0.7108570 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2760838 2.6781970 6.2332878 -1.2811121 -6.5627554 -7.3617885 + 2 6.8288454 0.7095986 -5.3505380 1.4421511 5.1620243 -12.4697534 + 3 -0.9009939 3.9008369 -0.5905937 -4.4878037 0.9190824 1.9449768 + 7 8 9 10 11 12 + 1 2.1464975 0.5806097 -0.4629908 0.0585866 1.0099676 2.2113613 + 2 0.8427132 0.8566277 2.1736827 0.0618717 -0.5868788 -0.3002225 + 3 0.6096112 -2.0999080 0.6314877 2.6197144 -2.0475287 0.8615785 + 13 14 15 16 17 + 1 0.0569303 -0.1032178 -0.8887511 -0.2680943 -2.3228115 + 2 -2.2654801 0.0508388 0.5869851 2.2115456 0.0459886 + 3 0.5063285 -2.6512621 2.1313109 -0.6359801 -0.7108570 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5585633 -7.2303302 -9.4674294 3.3375589 10.5915612 14.7145822 + 2 -8.9580583 -1.8991817 6.5604281 -4.6003018 -6.9958405 24.6647556 + 3 0.3521629 -4.8160881 0.9050468 6.1809301 -1.0681586 -4.0756421 + 7 8 9 10 11 12 + 1 -6.3799473 -1.0841154 2.3198468 0.5016576 -2.4325444 -6.3163285 + 2 -1.8839554 -2.0341577 -6.0413857 0.0136323 1.4102680 0.4134524 + 3 -1.8519151 6.2286980 -1.8151522 -8.0194192 6.0875487 -2.5730999 + 13 14 15 16 17 + 1 0.7916150 -0.1441652 1.8285525 -0.2593219 6.7873714 + 2 6.6186815 -0.0841958 -1.2738154 -6.4075113 0.4971856 + 3 -1.4705953 8.1687810 -6.4188170 1.8950427 2.2906773 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0975776 0.1253969 -0.2273573 0.1559506 0.1742606 -0.3077038 + 2 -0.3590362 0.0689870 0.2953760 0.4396163 -0.2195720 -0.6477519 + 3 0.1005784 -0.1402136 0.0159873 0.0369925 -0.0426432 0.2152130 + 7 8 9 10 11 12 + 1 0.4693367 0.0135140 -0.2635507 -0.0758912 0.0921904 0.4379877 + 2 0.0588510 0.0552561 0.3821499 -0.0109340 -0.0281883 0.0406903 + 3 0.1597677 -0.4642943 0.1497337 0.4589854 -0.4572045 0.2133694 + 13 14 15 16 17 + 1 -0.1747758 0.0485900 -0.0375995 0.1331851 -0.4659562 + 2 -0.4431406 0.0139716 0.0247669 0.4443813 -0.1154235 + 3 0.1166857 -0.4958870 0.4809164 -0.1550000 -0.1929871 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3636244 4.4532860 3.4176270 -2.2106950 -4.1670483 -7.0791195 + 2 2.4212867 1.1293263 -1.4477904 2.7619238 2.0079090 -11.6176624 + 3 0.4685670 1.0193140 -0.3263448 -1.7040874 0.1814046 1.9387665 + 7 8 9 10 11 12 + 1 3.8458852 0.4928673 -1.6384613 -0.4982478 1.3475978 3.7439154 + 2 0.9934106 1.1335137 3.5529608 -0.0664856 -0.8018064 -0.1476493 + 3 1.1100377 -3.7451110 1.0596388 5.0284825 -3.6624244 1.5351153 + 13 14 15 16 17 + 1 -0.7034176 0.2063422 -0.9098336 0.4161101 -4.0804322 + 2 -3.9882713 0.0206274 0.6672985 3.8285505 -0.4471421 + 3 0.8676216 -5.1100964 3.8901678 -1.1306504 -1.4204014 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3636244 4.4532860 3.4176270 -2.2106950 -4.1670483 -7.0791195 + 2 2.4212867 1.1293263 -1.4477904 2.7619238 2.0079090 -11.6176624 + 3 0.4685670 1.0193140 -0.3263448 -1.7040874 0.1814046 1.9387665 + 7 8 9 10 11 12 + 1 3.8458852 0.4928673 -1.6384613 -0.4982478 1.3475978 3.7439154 + 2 0.9934106 1.1335137 3.5529608 -0.0664856 -0.8018064 -0.1476493 + 3 1.1100377 -3.7451110 1.0596388 5.0284825 -3.6624244 1.5351153 + 13 14 15 16 17 + 1 -0.7034176 0.2063422 -0.9098336 0.4161101 -4.0804322 + 2 -3.9882713 0.0206274 0.6672985 3.8285505 -0.4471421 + 3 0.8676216 -5.1100964 3.8901678 -1.1306504 -1.4204014 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165217 -0.0264930 0.0437504 -0.0017249 -0.0360798 0.0340970 + 2 0.0673085 -0.0096722 -0.0572111 -0.0432304 0.0453727 0.0704825 + 3 -0.0203240 0.0361261 -0.0040188 -0.0259325 0.0102530 -0.0233154 + 7 8 9 10 11 12 + 1 -0.0817611 -0.0028667 0.0451727 0.0138508 -0.0172122 -0.0769334 + 2 -0.0110283 -0.0112379 -0.0673731 0.0019863 0.0066152 -0.0062887 + 3 -0.0274969 0.0805982 -0.0257118 -0.0877416 0.0795881 -0.0369761 + 13 14 15 16 17 + 1 0.0295926 -0.0075200 0.0076507 -0.0218818 0.0818370 + 2 0.0782420 -0.0012313 -0.0051980 -0.0769567 0.0194204 + 3 -0.0200411 0.0883927 -0.0835636 0.0265890 0.0335751 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000891 0.0000567 -0.0001215 -0.0000226 -0.0000616 0.0000674 + 2 0.0003462 -0.0009420 0.0002647 0.0001590 -0.0001066 0.0000704 + 3 -0.0000097 -0.0000247 0.0000768 0.0000991 -0.0000619 -0.0000011 + 7 8 9 10 11 12 + 1 0.0000111 0.0000089 0.0000168 -0.0000441 -0.0000009 0.0000024 + 2 -0.0000089 0.0000019 0.0000346 0.0000707 0.0000098 -0.0000176 + 3 0.0000047 -0.0000171 -0.0000039 0.0000214 -0.0000207 -0.0000129 + 13 14 15 16 17 + 1 -0.0000555 0.0000291 0.0000190 -0.0000028 0.0000084 + 2 0.0000315 0.0000107 0.0000372 0.0000094 0.0000291 + 3 -0.0000007 -0.0000718 0.0000145 0.0000012 0.0000069 + Max gradient component = 9.420E-04 + RMS gradient = 1.532E-04 + Gradient time: CPU 73.10 s wall 73.12 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3401997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.4025815509 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2020820731 2.45E-05 + 2 -272.2021805859 2.97E-06 + 3 -272.2021806800 1.97E-06 + 4 -272.2021807247 3.48E-07 + 5 -272.2021807268 1.11E-07 + 6 -272.2021807280 5.56E-08 + 7 -272.2021807289 4.82E-08 + 8 -272.2021807300 4.65E-08 + 9 -272.2021807319 4.44E-08 + 10 -272.2021807346 3.90E-08 + 11 -272.2021807397 2.81E-08 + 12 -272.2021807417 9.80E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 815.51 s wall 820.65 s + SCF energy in the final basis set = -272.2021807417 + Total energy in the final basis set = -272.2021807417 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.653 -0.574 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.407 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.973 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.815 + 1.831 1.858 2.099 2.164 2.403 2.405 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.710 3.734 + 3.746 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.977 3.987 4.003 4.011 4.040 + 4.057 4.079 4.090 4.130 4.143 4.161 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.630 4.646 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.344 + 5.366 5.404 5.407 5.507 5.547 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.648 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.819 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.234 4.245 4.292 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.564 4.575 4.624 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.549 5.577 5.593 + 5.609 5.640 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680099 -0.004118 + 2 C -0.090110 0.029910 + 3 C -0.635983 0.005517 + 4 C -0.274032 -0.056280 + 5 C -0.664292 0.077131 + 6 O -0.117533 0.890940 + 7 H 0.206780 0.001971 + 8 H 0.225283 -0.000001 + 9 H 0.190201 -0.000583 + 10 H 0.277053 0.001833 + 11 H 0.205936 -0.000022 + 12 H 0.197546 -0.001242 + 13 H 0.208304 0.001323 + 14 H 0.300131 0.037519 + 15 H 0.225633 -0.003850 + 16 H 0.206787 0.020666 + 17 H 0.218394 -0.000714 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7344 Y -2.0355 Z 0.2742 + Tot 2.1813 + Quadrupole Moments (Debye-Ang) + XX -40.1454 XY -3.4471 YY -42.8245 + XZ 0.4720 YZ 0.4436 ZZ -39.4173 + Octopole Moments (Debye-Ang^2) + XXX 5.7359 XXY -3.6736 XYY -2.2097 + YYY 0.1953 XXZ -1.1817 XYZ 0.1734 + YYZ 0.0329 XZZ 1.8638 YZZ 1.0316 + ZZZ 0.1910 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1965 XXXY 1.3567 XXYY -150.4971 + XYYY -4.0995 YYYY -334.3311 XXXZ 6.9439 + XXYZ -0.0224 XYYZ 0.9353 YYYZ -0.3130 + XXZZ -99.1288 XYZZ 0.7977 YYZZ -72.6568 + XZZZ -2.1879 YZZZ 1.0284 ZZZZ -88.5885 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2741361 2.6797697 6.2384314 -1.2854990 -6.5623973 -7.3634079 + 2 6.8271624 0.7115667 -5.3539091 1.4441107 5.1625006 -12.4700278 + 3 -0.8967693 3.8956601 -0.5897602 -4.4871776 0.9197131 1.9456823 + 7 8 9 10 11 12 + 1 2.1462613 0.5806163 -0.4629904 0.0591579 1.0102748 2.2115351 + 2 0.8426628 0.8568061 2.1733767 0.0631526 -0.5870279 -0.3001534 + 3 0.6097820 -2.0997604 0.6316564 2.6173216 -2.0477577 0.8617527 + 13 14 15 16 17 + 1 0.0570488 -0.1034710 -0.8886223 -0.2680276 -2.3228159 + 2 -2.2657921 0.0509595 0.5870211 2.2115631 0.0460281 + 3 0.5064731 -2.6514564 2.1313464 -0.6358869 -0.7108191 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2741361 2.6797697 6.2384314 -1.2854990 -6.5623973 -7.3634079 + 2 6.8271624 0.7115667 -5.3539091 1.4441107 5.1625006 -12.4700278 + 3 -0.8967693 3.8956601 -0.5897602 -4.4871776 0.9197131 1.9456823 + 7 8 9 10 11 12 + 1 2.1462613 0.5806163 -0.4629904 0.0591579 1.0102748 2.2115351 + 2 0.8426628 0.8568061 2.1733767 0.0631526 -0.5870279 -0.3001534 + 3 0.6097820 -2.0997604 0.6316564 2.6173216 -2.0477577 0.8617527 + 13 14 15 16 17 + 1 0.0570488 -0.1034710 -0.8886223 -0.2680276 -2.3228159 + 2 -2.2657921 0.0509595 0.5870211 2.2115631 0.0460281 + 3 0.5064731 -2.6514564 2.1313464 -0.6358869 -0.7108191 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5544404 -7.2321304 -9.4760247 3.3464270 10.5923839 14.7154225 + 2 -8.9589587 -1.8811885 6.5614979 -4.6040705 -6.9977889 24.6631325 + 3 0.3365625 -4.7892532 0.9006020 6.1760059 -1.0701866 -4.0777220 + 7 8 9 10 11 12 + 1 -6.3797650 -1.0832703 2.3189595 0.4986671 -2.4320728 -6.3175997 + 2 -1.8849009 -2.0329445 -6.0424834 0.0056334 1.4090896 0.4140443 + 3 -1.8522856 6.2275227 -1.8152756 -8.0128967 6.0874581 -2.5736870 + 13 14 15 16 17 + 1 0.7922797 -0.1455920 1.8284842 -0.2596373 6.7879085 + 2 6.6184202 -0.0851725 -1.2737488 -6.4074412 0.4968799 + 3 -1.4715642 8.1679231 -6.4189058 1.8950807 2.2906218 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976981 0.1253447 -0.2272924 0.1557326 0.1741989 -0.3075573 + 2 -0.3588215 0.0675707 0.2956525 0.4396094 -0.2194936 -0.6475982 + 3 0.1011540 -0.1410805 0.0162206 0.0373037 -0.0425933 0.2152383 + 7 8 9 10 11 12 + 1 0.4693243 0.0134614 -0.2634830 -0.0756857 0.0921244 0.4380629 + 2 0.0589140 0.0551628 0.3822286 -0.0104074 -0.0280962 0.0406482 + 3 0.1597715 -0.4642075 0.1497230 0.4584378 -0.4571955 0.2133982 + 13 14 15 16 17 + 1 -0.1748347 0.0486936 -0.0376049 0.1332080 -0.4659946 + 2 -0.4431015 0.0140157 0.0247545 0.4443728 -0.1154106 + 3 0.1167326 -0.4958204 0.4809184 -0.1550108 -0.1929900 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3614893 4.4535041 3.4212069 -2.2150983 -4.1681347 -7.0785239 + 2 2.4234185 1.1114418 -1.4460578 2.7636339 2.0093294 -11.6159508 + 3 0.4794034 0.9994127 -0.3231340 -1.7002374 0.1827707 1.9401100 + 7 8 9 10 11 12 + 1 3.8459450 0.4920790 -1.6376588 -0.4959204 1.3469111 3.7449286 + 2 0.9943302 1.1322448 3.5542547 -0.0602640 -0.8005995 -0.1482539 + 3 1.1102439 -3.7441742 1.0596222 5.0242558 -3.6621242 1.5355112 + 13 14 15 16 17 + 1 -0.7041312 0.2078797 -0.9098876 0.4163364 -4.0809250 + 2 -3.9877492 0.0214382 0.6672080 3.8284712 -0.4468955 + 3 0.8683969 -5.1091265 3.8902226 -1.1307692 -1.4203838 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3614893 4.4535041 3.4212069 -2.2150983 -4.1681347 -7.0785239 + 2 2.4234185 1.1114418 -1.4460578 2.7636339 2.0093294 -11.6159508 + 3 0.4794034 0.9994127 -0.3231340 -1.7002374 0.1827707 1.9401100 + 7 8 9 10 11 12 + 1 3.8459450 0.4920790 -1.6376588 -0.4959204 1.3469111 3.7449286 + 2 0.9943302 1.1322448 3.5542547 -0.0602640 -0.8005995 -0.1482539 + 3 1.1102439 -3.7441742 1.0596222 5.0242558 -3.6621242 1.5355112 + 13 14 15 16 17 + 1 -0.7041312 0.2078797 -0.9098876 0.4163364 -4.0809250 + 2 -3.9877492 0.0214382 0.6672080 3.8284712 -0.4468955 + 3 0.8683969 -5.1091265 3.8902226 -1.1307692 -1.4203838 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165503 -0.0264747 0.0436992 -0.0016567 -0.0360583 0.0340694 + 2 0.0672857 -0.0094271 -0.0572266 -0.0432292 0.0453581 0.0704513 + 3 -0.0204665 0.0363014 -0.0040572 -0.0259738 0.0102443 -0.0233228 + 7 8 9 10 11 12 + 1 -0.0817652 -0.0028531 0.0451596 0.0138040 -0.0171962 -0.0769486 + 2 -0.0110441 -0.0112135 -0.0673983 0.0018737 0.0065932 -0.0062763 + 3 -0.0274990 0.0805850 -0.0257097 -0.0876292 0.0795806 -0.0369793 + 13 14 15 16 17 + 1 0.0296041 -0.0075455 0.0076526 -0.0218864 0.0818455 + 2 0.0782304 -0.0012423 -0.0051956 -0.0769557 0.0194162 + 3 -0.0200511 0.0883755 -0.0835653 0.0265919 0.0335752 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000373 0.0000134 0.0000203 -0.0000945 -0.0000075 0.0000028 + 2 0.0000864 -0.0000364 -0.0000430 0.0000543 -0.0000944 0.0000070 + 3 -0.0001158 0.0010403 -0.0001289 -0.0000791 -0.0000518 -0.0000142 + 7 8 9 10 11 12 + 1 0.0000003 0.0000334 -0.0000131 0.0000228 0.0000413 -0.0000216 + 2 -0.0000381 0.0000556 -0.0000217 -0.0000118 -0.0000408 0.0000089 + 3 0.0000127 -0.0000345 0.0000163 -0.0005107 -0.0000387 -0.0000042 + 13 14 15 16 17 + 1 -0.0000333 -0.0000352 0.0000219 -0.0000069 0.0000185 + 2 0.0000078 -0.0000015 0.0000392 0.0000102 0.0000182 + 3 -0.0000127 -0.0001048 0.0000162 0.0000057 0.0000040 + Max gradient component = 1.040E-03 + RMS gradient = 1.684E-04 + Gradient time: CPU 72.88 s wall 72.90 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3421997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3878381592 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2025321363 3.11E-05 + 2 -272.2021802114 4.42E-06 + 3 -272.2021804598 2.72E-06 + 4 -272.2021805485 6.31E-07 + 5 -272.2021805547 2.51E-07 + 6 -272.2021805569 1.31E-07 + 7 -272.2021805585 9.71E-08 + 8 -272.2021805599 9.10E-08 + 9 -272.2021805653 8.51E-08 + 10 -272.2021805769 7.29E-08 + 11 -272.2021805906 5.43E-08 + 12 -272.2021806005 2.31E-08 + 13 -272.2021806013 1.04E-08 + 14 -272.2021806011 6.16E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 950.87 s wall 956.40 s + SCF energy in the final basis set = -272.2021806011 + Total energy in the final basis set = -272.2021806011 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.314 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.677 2.688 2.722 + 2.737 2.747 2.787 2.819 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.435 3.458 3.484 3.510 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.929 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.297 4.335 4.366 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.406 5.508 5.549 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.310 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.407 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.112 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.073 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.398 3.405 3.433 3.457 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.641 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.856 3.873 + 3.906 3.927 3.946 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.410 5.445 5.508 5.551 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.067 24.115 24.180 24.237 + 24.304 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680459 -0.004098 + 2 C -0.091051 0.030119 + 3 C -0.636032 0.005503 + 4 C -0.274140 -0.056271 + 5 C -0.664228 0.077244 + 6 O -0.117660 0.890864 + 7 H 0.206771 0.001989 + 8 H 0.225499 0.000006 + 9 H 0.190086 -0.000586 + 10 H 0.278373 0.001821 + 11 H 0.206101 -0.000024 + 12 H 0.197491 -0.001250 + 13 H 0.208204 0.001331 + 14 H 0.300314 0.037259 + 15 H 0.225591 -0.003857 + 16 H 0.206784 0.020674 + 17 H 0.218357 -0.000724 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7349 Y -2.0359 Z 0.2728 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1484 XY -3.4481 YY -42.8295 + XZ 0.4711 YZ 0.4425 ZZ -39.4089 + Octopole Moments (Debye-Ang^2) + XXX 5.7452 XXY -3.6722 XYY -2.2088 + YYY 0.1948 XXZ -1.1600 XYZ 0.1729 + YYZ 0.0468 XZZ 1.8546 YZZ 1.0284 + ZZZ 0.2127 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2407 XXXY 1.3670 XXYY -150.5187 + XYYY -4.1101 YYYY -334.3837 XXXZ 6.9090 + XXYZ -0.0163 XYYZ 0.9100 YYYZ -0.3299 + XXZZ -99.1240 XYZZ 0.7954 YYZZ -72.6551 + XZZZ -2.2082 YZZZ 1.0267 ZZZZ -88.5707 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2723511 2.6780291 6.2359386 -1.2791265 -6.5620677 -7.3628685 + 2 6.8230416 0.7113587 -5.3509187 1.4452817 5.1623923 -12.4696204 + 3 -0.9010894 3.9061939 -0.5944117 -4.4895981 0.9185600 1.9438645 + 7 8 9 10 11 12 + 1 2.1462451 0.5804187 -0.4629904 0.0580049 1.0099327 2.2115888 + 2 0.8426481 0.8563577 2.1733555 0.0631032 -0.5866798 -0.3001820 + 3 0.6094552 -2.0996068 0.6313403 2.6221664 -2.0476477 0.8614328 + 13 14 15 16 17 + 1 0.0570403 -0.1030172 -0.8887518 -0.2679548 -2.3227725 + 2 -2.2657580 0.0510327 0.5870640 2.2115020 0.0460212 + 3 0.5061499 -2.6511414 2.1312324 -0.6360121 -0.7108880 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2723511 2.6780291 6.2359386 -1.2791265 -6.5620677 -7.3628685 + 2 6.8230416 0.7113587 -5.3509187 1.4452817 5.1623923 -12.4696204 + 3 -0.9010894 3.9061939 -0.5944117 -4.4895981 0.9185600 1.9438645 + 7 8 9 10 11 12 + 1 2.1462451 0.5804187 -0.4629904 0.0580049 1.0099327 2.2115888 + 2 0.8426481 0.8563577 2.1733555 0.0631032 -0.5866798 -0.3001820 + 3 0.6094552 -2.0996068 0.6313403 2.6221664 -2.0476477 0.8614328 + 13 14 15 16 17 + 1 0.0570403 -0.1030172 -0.8887518 -0.2679548 -2.3227725 + 2 -2.2657580 0.0510327 0.5870640 2.2115020 0.0460212 + 3 0.5061499 -2.6511414 2.1312324 -0.6360121 -0.7108880 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5502591 -7.2310041 -9.4736243 3.3321683 10.5921760 14.7147608 + 2 -8.9540607 -1.8801442 6.5581543 -4.6094563 -6.9961807 24.6629762 + 3 0.3572026 -4.8453150 0.9196629 6.1884107 -1.0659152 -4.0737068 + 7 8 9 10 11 12 + 1 -6.3788595 -1.0844921 2.3194749 0.5040204 -2.4336947 -6.3166920 + 2 -1.8833860 -2.0353780 -6.0413800 0.0059589 1.4111196 0.4127126 + 3 -1.8513226 6.2286605 -1.8140742 -8.0261787 6.0887131 -2.5727557 + 13 14 15 16 17 + 1 0.7927658 -0.1427493 1.8284662 -0.2596865 6.7872291 + 2 6.6174598 -0.0839260 -1.2739168 -6.4075773 0.4970247 + 3 -1.4703384 8.1699370 -6.4187787 1.8952821 2.2905165 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977410 0.1253888 -0.2271539 0.1560876 0.1741763 -0.3075725 + 2 -0.3586971 0.0674924 0.2955195 0.4398663 -0.2196029 -0.6476306 + 3 0.1002325 -0.1392056 0.0154069 0.0366953 -0.0427252 0.2152279 + 7 8 9 10 11 12 + 1 0.4692718 0.0135606 -0.2635134 -0.0760611 0.0922688 0.4380016 + 2 0.0588154 0.0553701 0.3821805 -0.0104163 -0.0282565 0.0407327 + 3 0.1597368 -0.4642891 0.1496766 0.4595312 -0.4572909 0.2133652 + 13 14 15 16 17 + 1 -0.1748628 0.0485023 -0.0375905 0.1331944 -0.4659570 + 2 -0.4430576 0.0139475 0.0247625 0.4443952 -0.1154211 + 3 0.1166855 -0.4959843 0.4809274 -0.1550139 -0.1929763 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3590464 4.4542093 3.4210871 -2.2073279 -4.1682556 -7.0784054 + 2 2.4223885 1.1106876 -1.4454845 2.7676495 2.0079113 -11.6161628 + 3 0.4641394 1.0412895 -0.3365786 -1.7093706 0.1797705 1.9379047 + 7 8 9 10 11 12 + 1 3.8451122 0.4933709 -1.6381302 -0.4999694 1.3486832 3.7440483 + 2 0.9929455 1.1348555 3.5532438 -0.0605399 -0.8027621 -0.1470019 + 3 1.1096251 -3.7453653 1.0587643 5.0328973 -3.6633809 1.5349127 + 13 14 15 16 17 + 1 -0.7045623 0.2048509 -0.9097587 0.4163274 -4.0803260 + 2 -3.9868811 0.0201949 0.6673264 3.8286484 -0.4470189 + 3 0.8675259 -5.1112649 3.8901979 -1.1308477 -1.4202195 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3590464 4.4542093 3.4210871 -2.2073279 -4.1682556 -7.0784054 + 2 2.4223885 1.1106876 -1.4454845 2.7676495 2.0079113 -11.6161628 + 3 0.4641394 1.0412895 -0.3365786 -1.7093706 0.1797705 1.9379047 + 7 8 9 10 11 12 + 1 3.8451122 0.4933709 -1.6381302 -0.4999694 1.3486832 3.7440483 + 2 0.9929455 1.1348555 3.5532438 -0.0605399 -0.8027621 -0.1470019 + 3 1.1096251 -3.7453653 1.0587643 5.0328973 -3.6633809 1.5349127 + 13 14 15 16 17 + 1 -0.7045623 0.2048509 -0.9097587 0.4163274 -4.0803260 + 2 -3.9868811 0.0201949 0.6673264 3.8286484 -0.4470189 + 3 0.8675259 -5.1112649 3.8901979 -1.1308477 -1.4202195 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165830 -0.0265089 0.0437017 -0.0017732 -0.0360563 0.0340720 + 2 0.0672983 -0.0094149 -0.0572319 -0.0432956 0.0453794 0.0704618 + 3 -0.0202699 0.0359229 -0.0038837 -0.0258732 0.0102684 -0.0233170 + 7 8 9 10 11 12 + 1 -0.0817519 -0.0028778 0.0451684 0.0138893 -0.0172314 -0.0769320 + 2 -0.0110198 -0.0112640 -0.0673814 0.0018773 0.0066343 -0.0062990 + 3 -0.0274930 0.0806055 -0.0257007 -0.0878568 0.0796021 -0.0369737 + 13 14 15 16 17 + 1 0.0296130 -0.0074958 0.0076480 -0.0218846 0.0818364 + 2 0.0782163 -0.0012230 -0.0051971 -0.0769598 0.0194191 + 3 -0.0200417 0.0884119 -0.0835651 0.0265919 0.0335722 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000196 0.0001142 -0.0000508 0.0000283 -0.0000273 -0.0000136 + 2 -0.0000294 -0.0000205 0.0000386 0.0000456 -0.0001005 0.0000242 + 3 0.0002151 -0.0011142 0.0001958 0.0002642 -0.0000415 -0.0000268 + 7 8 9 10 11 12 + 1 0.0000177 -0.0000198 0.0000093 -0.0001160 -0.0000413 0.0000147 + 2 0.0000031 -0.0000587 0.0000184 -0.0000169 0.0000556 -0.0000376 + 3 0.0000015 0.0000048 0.0000064 0.0005593 -0.0000043 -0.0000187 + 13 14 15 16 17 + 1 -0.0000060 0.0000909 0.0000133 -0.0000041 0.0000100 + 2 -0.0000206 0.0000261 0.0000390 0.0000086 0.0000250 + 3 -0.0000189 -0.0000417 0.0000139 0.0000001 0.0000049 + Max gradient component = 1.114E-03 + RMS gradient = 1.870E-04 + Gradient time: CPU 71.13 s wall 71.19 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6154231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.4070032526 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2016979949 2.23E-05 + 2 -272.2021806173 2.95E-06 + 3 -272.2021807321 1.66E-06 + 4 -272.2021807645 4.31E-07 + 5 -272.2021807663 1.72E-07 + 6 -272.2021807674 6.84E-08 + 7 -272.2021807681 5.02E-08 + 8 -272.2021807692 4.71E-08 + 9 -272.2021807709 4.46E-08 + 10 -272.2021807747 3.77E-08 + 11 -272.2021807784 2.77E-08 + 12 -272.2021807808 1.56E-08 + 13 -272.2021807818 5.50E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 879.44 s wall 884.85 s + SCF energy in the final basis set = -272.2021807818 + Total energy in the final basis set = -272.2021807818 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.227 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.815 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.544 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.484 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.079 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.297 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.502 4.523 + 4.566 4.577 4.630 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.609 + 5.639 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.419 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.513 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.677 1.705 1.729 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.042 3.074 3.125 3.147 3.169 3.181 3.202 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.457 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.576 4.623 4.644 4.674 4.698 4.713 + 4.846 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.508 5.550 5.577 5.593 + 5.609 5.640 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680302 -0.004116 + 2 C -0.090475 0.030016 + 3 C -0.636195 0.005502 + 4 C -0.273927 -0.056273 + 5 C -0.664463 0.077197 + 6 O -0.117593 0.890896 + 7 H 0.206796 0.001979 + 8 H 0.225380 0.000003 + 9 H 0.190178 -0.000584 + 10 H 0.277725 0.001827 + 11 H 0.206052 -0.000022 + 12 H 0.197329 -0.001248 + 13 H 0.208448 0.001338 + 14 H 0.300274 0.037392 + 15 H 0.225618 -0.003855 + 16 H 0.206784 0.020670 + 17 H 0.218371 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7346 Y -2.0356 Z 0.2736 + Tot 2.1813 + Quadrupole Moments (Debye-Ang) + XX -40.1499 XY -3.4478 YY -42.8240 + XZ 0.4701 YZ 0.4429 ZZ -39.4139 + Octopole Moments (Debye-Ang^2) + XXX 5.7351 XXY -3.6724 XYY -2.2193 + YYY 0.1994 XXZ -1.1649 XYZ 0.1719 + YYZ 0.0392 XZZ 1.8564 YZZ 1.0289 + ZZZ 0.2014 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1764 XXXY 1.3528 XXYY -150.4858 + XYYY -4.1300 YYYY -334.3231 XXXZ 6.9064 + XXYZ -0.0138 XYYZ 0.9211 YYYZ -0.3229 + XXZZ -99.1167 XYZZ 0.7934 YYZZ -72.6554 + XZZZ -2.2017 YZZZ 1.0263 ZZZZ -88.5839 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2738338 2.6784502 6.2391403 -1.2833281 -6.5624458 -7.3642375 + 2 6.8253759 0.7153662 -5.3558813 1.4453355 5.1626662 -12.4700006 + 3 -0.8989379 3.9021837 -0.5927113 -4.4886061 0.9191493 1.9448171 + 7 8 9 10 11 12 + 1 2.1463233 0.5805885 -0.4629597 0.0586140 1.0112608 2.2098625 + 2 0.8425958 0.8566049 2.1733973 0.0632648 -0.5868471 -0.3005320 + 3 0.6096113 -2.0996941 0.6315013 2.6199160 -2.0470848 0.8600541 + 13 14 15 16 17 + 1 0.0577476 -0.1033135 -0.8887121 -0.2680037 -2.3228204 + 2 -2.2670808 0.0510587 0.5870701 2.2115652 0.0460411 + 3 0.5066967 -2.6513926 2.1313062 -0.6359525 -0.7108566 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2738338 2.6784502 6.2391403 -1.2833281 -6.5624458 -7.3642375 + 2 6.8253759 0.7153662 -5.3558813 1.4453355 5.1626662 -12.4700006 + 3 -0.8989379 3.9021837 -0.5927113 -4.4886061 0.9191493 1.9448171 + 7 8 9 10 11 12 + 1 2.1463233 0.5805885 -0.4629597 0.0586140 1.0112608 2.2098625 + 2 0.8425958 0.8566049 2.1733973 0.0632648 -0.5868471 -0.3005320 + 3 0.6096113 -2.0996941 0.6315013 2.6199160 -2.0470848 0.8600541 + 13 14 15 16 17 + 1 0.0577476 -0.1033135 -0.8887121 -0.2680037 -2.3228204 + 2 -2.2670808 0.0510587 0.5870701 2.2115652 0.0460411 + 3 0.5066967 -2.6513926 2.1313062 -0.6359525 -0.7108566 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5536142 -7.2365098 -9.4606846 3.3402597 10.5918101 14.7170610 + 2 -8.9582890 -1.8854569 6.5612075 -4.6065842 -6.9972962 24.6634885 + 3 0.3474324 -4.8202521 0.9118029 6.1819334 -1.0684082 -4.0755345 + 7 8 9 10 11 12 + 1 -6.3793758 -1.0840454 2.3191774 0.5008285 -2.4405457 -6.3144537 + 2 -1.8842736 -2.0342188 -6.0423553 0.0059536 1.4095506 0.4145426 + 3 -1.8518252 6.2281769 -1.8146253 -8.0200497 6.0862129 -2.5683393 + 13 14 15 16 17 + 1 0.7873646 -0.1438287 1.8285445 -0.2595685 6.7875808 + 2 6.6231852 -0.0849874 -1.2739244 -6.4075409 0.4969986 + 3 -1.4726610 8.1691520 -6.4188335 1.8951928 2.2906253 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977130 0.1256959 -0.2283276 0.1560461 0.1742299 -0.3075810 + 2 -0.3586776 0.0673902 0.2961895 0.4397051 -0.2195561 -0.6476385 + 3 0.1006628 -0.1401067 0.0158584 0.0370774 -0.0426340 0.2152171 + 7 8 9 10 11 12 + 1 0.4692933 0.0135148 -0.2635026 -0.0758436 0.0927526 0.4377030 + 2 0.0588762 0.0552598 0.3822313 -0.0104358 -0.0281465 0.0405834 + 3 0.1597561 -0.4642549 0.1496982 0.4589973 -0.4570666 0.2129443 + 13 14 15 16 17 + 1 -0.1744691 0.0485796 -0.0375999 0.1331948 -0.4659733 + 2 -0.4435079 0.0140057 0.0247608 0.4443806 -0.1154205 + 3 0.1168414 -0.4959115 0.4809195 -0.1550123 -0.1929865 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3609519 4.4587494 3.4069308 -2.2113368 -4.1675529 -7.0793167 + 2 2.4243305 1.1122087 -1.4441224 2.7648814 2.0087148 -11.6162840 + 3 0.4712468 1.0220870 -0.3309161 -1.7043678 0.1815910 1.9387959 + 7 8 9 10 11 12 + 1 3.8455280 0.4928149 -1.6378825 -0.4974927 1.3537650 3.7433121 + 2 0.9938170 1.1335902 3.5541127 -0.0606681 -0.8011569 -0.1483949 + 3 1.1099616 -3.7448390 1.0591433 5.0289062 -3.6615683 1.5320232 + 13 14 15 16 17 + 1 -0.7003575 0.2061105 -0.9098656 0.4162566 -4.0806145 + 2 -3.9910778 0.0211726 0.6673292 3.8285611 -0.4470141 + 3 0.8692311 -5.1103131 3.8901867 -1.1308173 -1.4203511 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3609519 4.4587494 3.4069308 -2.2113368 -4.1675529 -7.0793167 + 2 2.4243305 1.1122087 -1.4441224 2.7648814 2.0087148 -11.6162840 + 3 0.4712468 1.0220870 -0.3309161 -1.7043678 0.1815910 1.9387959 + 7 8 9 10 11 12 + 1 3.8455280 0.4928149 -1.6378825 -0.4974927 1.3537650 3.7433121 + 2 0.9938170 1.1335902 3.5541127 -0.0606681 -0.8011569 -0.1483949 + 3 1.1099616 -3.7448390 1.0591433 5.0289062 -3.6615683 1.5320232 + 13 14 15 16 17 + 1 -0.7003575 0.2061105 -0.9098656 0.4162566 -4.0806145 + 2 -3.9910778 0.0211726 0.6673292 3.8285611 -0.4470141 + 3 0.8692311 -5.1103131 3.8901867 -1.1308173 -1.4203511 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165667 -0.0265517 0.0439188 -0.0017270 -0.0360684 0.0340703 + 2 0.0672730 -0.0094294 -0.0573132 -0.0432459 0.0453699 0.0704570 + 3 -0.0203611 0.0360884 -0.0039685 -0.0259328 0.0102512 -0.0233161 + 7 8 9 10 11 12 + 1 -0.0817580 -0.0028661 0.0451640 0.0138401 -0.0173303 -0.0768809 + 2 -0.0110352 -0.0112384 -0.0673955 0.0018801 0.0066062 -0.0062650 + 3 -0.0274966 0.0805962 -0.0257042 -0.0877445 0.0795570 -0.0368904 + 13 14 15 16 17 + 1 0.0295330 -0.0075164 0.0076506 -0.0218843 0.0818398 + 2 0.0783087 -0.0012376 -0.0051969 -0.0769569 0.0194188 + 3 -0.0200740 0.0883934 -0.0835640 0.0265918 0.0335743 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000251 -0.0001660 0.0009776 -0.0000861 -0.0000271 -0.0000039 + 2 0.0000128 0.0000788 0.0000801 0.0000920 -0.0001015 0.0000225 + 3 0.0000431 0.0000003 0.0000655 0.0001040 -0.0000507 -0.0000204 + 7 8 9 10 11 12 + 1 0.0000108 0.0000066 -0.0000035 -0.0000538 -0.0000976 -0.0004570 + 2 -0.0000198 -0.0000022 -0.0000094 -0.0000053 0.0000064 -0.0000659 + 3 0.0000072 -0.0000149 0.0000133 0.0000253 0.0000502 -0.0002080 + 13 14 15 16 17 + 1 -0.0001814 0.0000315 0.0000176 -0.0000050 0.0000124 + 2 -0.0001726 0.0000121 0.0000389 0.0000092 0.0000240 + 3 0.0000342 -0.0000716 0.0000149 0.0000025 0.0000054 + Max gradient component = 9.776E-04 + RMS gradient = 1.651E-04 + Gradient time: CPU 69.49 s wall 69.59 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6174231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3834301090 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2028059350 2.91E-05 + 2 -272.2021804525 4.00E-06 + 3 -272.2021806600 2.28E-06 + 4 -272.2021807174 5.13E-07 + 5 -272.2021807204 1.60E-07 + 6 -272.2021807208 6.47E-08 + 7 -272.2021807211 2.01E-08 + 8 -272.2021807212 4.16E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 544.11 s wall 547.67 s + SCF energy in the final basis set = -272.2021807212 + Total energy in the final basis set = -272.2021807212 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.550 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.124 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.435 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.336 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.500 4.523 + 4.566 4.576 4.629 4.647 4.678 4.699 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.406 5.508 5.548 5.564 5.585 5.608 + 5.641 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.238 24.310 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.233 4.246 4.292 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.499 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.410 5.445 5.507 5.550 5.577 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680259 -0.004100 + 2 C -0.090685 0.030009 + 3 C -0.635821 0.005519 + 4 C -0.274241 -0.056282 + 5 C -0.664060 0.077182 + 6 O -0.117601 0.890906 + 7 H 0.206755 0.001980 + 8 H 0.225401 0.000002 + 9 H 0.190110 -0.000585 + 10 H 0.277701 0.001828 + 11 H 0.205985 -0.000023 + 12 H 0.197707 -0.001243 + 13 H 0.208060 0.001315 + 14 H 0.300173 0.037394 + 15 H 0.225605 -0.003852 + 16 H 0.206788 0.020669 + 17 H 0.218382 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7347 Y -2.0359 Z 0.2734 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1439 XY -3.4475 YY -42.8300 + XZ 0.4731 YZ 0.4432 ZZ -39.4122 + Octopole Moments (Debye-Ang^2) + XXX 5.7460 XXY -3.6735 XYY -2.1990 + YYY 0.1907 XXZ -1.1769 XYZ 0.1744 + YYZ 0.0406 XZZ 1.8622 YZZ 1.0312 + ZZZ 0.2022 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2616 XXXY 1.3707 XXYY -150.5301 + XYYY -4.0794 YYYY -334.3917 XXXZ 6.9464 + XXYZ -0.0250 XYYZ 0.9242 YYYZ -0.3197 + XXZZ -99.1360 XYZZ 0.7998 YYZZ -72.6564 + XZZZ -2.1945 YZZZ 1.0287 ZZZZ -88.5751 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2726551 2.6793479 6.2352260 -1.2812986 -6.5620198 -7.3620410 + 2 6.8248305 0.7075633 -5.3489553 1.4440577 5.1622271 -12.4696486 + 3 -0.8989248 3.8996909 -0.5914725 -4.4881747 0.9191236 1.9447293 + 7 8 9 10 11 12 + 1 2.1461833 0.5804464 -0.4630211 0.0585511 1.0089450 2.2132644 + 2 0.8427152 0.8565586 2.1733351 0.0629911 -0.5868604 -0.2998023 + 3 0.6096259 -2.0996732 0.6314954 2.6195656 -2.0483178 0.8631360 + 13 14 15 16 17 + 1 0.0563446 -0.1031744 -0.8886621 -0.2679787 -2.3227681 + 2 -2.2644687 0.0509336 0.5870151 2.2114999 0.0460082 + 3 0.5059260 -2.6512052 2.1312726 -0.6359466 -0.7108505 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2726551 2.6793479 6.2352260 -1.2812986 -6.5620198 -7.3620410 + 2 6.8248305 0.7075633 -5.3489553 1.4440577 5.1622271 -12.4696486 + 3 -0.8989248 3.8996909 -0.5914725 -4.4881747 0.9191236 1.9447293 + 7 8 9 10 11 12 + 1 2.1461833 0.5804464 -0.4630211 0.0585511 1.0089450 2.2132644 + 2 0.8427152 0.8565586 2.1733351 0.0629911 -0.5868604 -0.2998023 + 3 0.6096259 -2.0996732 0.6314954 2.6195656 -2.0483178 0.8631360 + 13 14 15 16 17 + 1 0.0563446 -0.1031744 -0.8886621 -0.2679787 -2.3227681 + 2 -2.2644687 0.0509336 0.5870151 2.2114999 0.0460082 + 3 0.5059260 -2.6512052 2.1312726 -0.6359466 -0.7108505 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5510921 -7.2265963 -9.4889833 3.3383792 10.5927524 14.7130926 + 2 -8.9547546 -1.8758468 6.5584615 -4.6069833 -6.9966765 24.6626434 + 3 0.3463383 -4.8143562 0.9084919 6.1825722 -1.0677273 -4.0759431 + 7 8 9 10 11 12 + 1 -6.3792489 -1.0837179 2.3192580 0.5018489 -2.4252138 -6.3198315 + 2 -1.8840075 -2.0341048 -6.0415083 0.0056396 1.4106650 0.4122111 + 3 -1.8517839 6.2280074 -1.8147225 -8.0190367 6.0899488 -2.5781118 + 13 14 15 16 17 + 1 0.7976716 -0.1445348 1.8284090 -0.2597524 6.7875593 + 2 6.6126964 -0.0841219 -1.2737417 -6.4074769 0.4969054 + 3 -1.4692373 8.1687204 -6.4188535 1.8951762 2.2905169 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977255 0.1250373 -0.2261174 0.1557707 0.1741450 -0.3075468 + 2 -0.3588393 0.0676708 0.2949820 0.4397724 -0.2195399 -0.6475918 + 3 0.1007237 -0.1401787 0.0157675 0.0369164 -0.0426822 0.2152518 + 7 8 9 10 11 12 + 1 0.4693026 0.0135072 -0.2634938 -0.0759025 0.0916400 0.4383600 + 2 0.0588527 0.0552730 0.3821776 -0.0103881 -0.0282066 0.0407976 + 3 0.1597522 -0.4642415 0.1497012 0.4589725 -0.4574185 0.2138195 + 13 14 15 16 17 + 1 -0.1752273 0.0486176 -0.0375958 0.1332074 -0.4659785 + 2 -0.4426508 0.0139577 0.0247562 0.4443875 -0.1154112 + 3 0.1165764 -0.4958940 0.4809267 -0.1550128 -0.1929801 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3595889 4.4489348 3.4353830 -2.2111271 -4.1688397 -7.0775833 + 2 2.4214968 1.1098902 -1.4474284 2.7664396 2.0085283 -11.6158500 + 3 0.4722944 1.0186374 -0.3288159 -1.7053185 0.1809822 1.9392653 + 7 8 9 10 11 12 + 1 3.8455294 0.4926361 -1.6379076 -0.4983893 1.3418235 3.7456590 + 2 0.9934532 1.1335115 3.5533859 -0.0601369 -0.8022108 -0.1468585 + 3 1.1099082 -3.7447017 1.0592415 5.0282600 -3.6639309 1.5384059 + 13 14 15 16 17 + 1 -0.7083305 0.2066405 -0.9097835 0.4164046 -4.0806386 + 2 -3.9835553 0.0204709 0.6672056 3.8285577 -0.4468997 + 3 0.8666880 -5.1100903 3.8902358 -1.1308055 -1.4202559 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3595889 4.4489348 3.4353830 -2.2111271 -4.1688397 -7.0775833 + 2 2.4214968 1.1098902 -1.4474284 2.7664396 2.0085283 -11.6158500 + 3 0.4722944 1.0186374 -0.3288159 -1.7053185 0.1809822 1.9392653 + 7 8 9 10 11 12 + 1 3.8455294 0.4926361 -1.6379076 -0.4983893 1.3418235 3.7456590 + 2 0.9934532 1.1335115 3.5533859 -0.0601369 -0.8022108 -0.1468585 + 3 1.1099082 -3.7447017 1.0592415 5.0282600 -3.6639309 1.5384059 + 13 14 15 16 17 + 1 -0.7083305 0.2066405 -0.9097835 0.4164046 -4.0806386 + 2 -3.9835553 0.0204709 0.6672056 3.8285577 -0.4468997 + 3 0.8666880 -5.1100903 3.8902358 -1.1308055 -1.4202559 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165665 -0.0264315 0.0434817 -0.0017024 -0.0360461 0.0340708 + 2 0.0673107 -0.0094121 -0.0571452 -0.0432795 0.0453676 0.0704564 + 3 -0.0203752 0.0361349 -0.0039720 -0.0259129 0.0102610 -0.0233244 + 7 8 9 10 11 12 + 1 -0.0817591 -0.0028648 0.0451640 0.0138531 -0.0170972 -0.0769993 + 2 -0.0110286 -0.0112392 -0.0673841 0.0018709 0.0066213 -0.0063103 + 3 -0.0274954 0.0805944 -0.0257062 -0.0877409 0.0796255 -0.0370628 + 13 14 15 16 17 + 1 0.0296839 -0.0075252 0.0076501 -0.0218866 0.0818421 + 2 0.0781380 -0.0012279 -0.0051958 -0.0769586 0.0194165 + 3 -0.0200187 0.0883941 -0.0835664 0.0265921 0.0335731 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000071 0.0002921 -0.0010101 0.0000218 -0.0000082 -0.0000077 + 2 0.0000440 -0.0001347 -0.0000854 0.0000069 -0.0000934 0.0000094 + 3 0.0000563 -0.0000716 -0.0000010 0.0000826 -0.0000428 -0.0000211 + 7 8 9 10 11 12 + 1 0.0000073 0.0000069 -0.0000004 -0.0000386 0.0000975 0.0004527 + 2 -0.0000150 -0.0000009 0.0000061 -0.0000234 0.0000085 0.0000377 + 3 0.0000070 -0.0000147 0.0000094 0.0000205 -0.0000929 0.0001868 + 13 14 15 16 17 + 1 0.0001422 0.0000237 0.0000177 -0.0000058 0.0000162 + 2 0.0001595 0.0000124 0.0000393 0.0000096 0.0000192 + 3 -0.0000656 -0.0000749 0.0000152 0.0000034 0.0000036 + Max gradient component = 1.010E-03 + RMS gradient = 1.704E-04 + Gradient time: CPU 67.52 s wall 67.59 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0759608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3851017255 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022704993 1.84E-05 + 2 -272.2021806548 2.75E-06 + 3 -272.2021807607 1.39E-06 + 4 -272.2021807834 3.10E-07 + 5 -272.2021807842 1.38E-07 + 6 -272.2021807846 3.70E-08 + 7 -272.2021807847 1.69E-08 + 8 -272.2021807839 5.25E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 542.99 s wall 548.00 s + SCF energy in the final basis set = -272.2021807839 + Total energy in the final basis set = -272.2021807839 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.677 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.510 3.538 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.929 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.565 4.576 4.629 4.647 4.678 4.699 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.406 5.508 5.548 5.564 5.585 5.609 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.238 24.310 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.407 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.129 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.112 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.685 + 2.718 2.734 2.736 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.641 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.055 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.245 4.292 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.410 5.445 5.507 5.550 5.577 5.594 + 5.610 5.640 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.067 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680269 -0.004106 + 2 C -0.090659 0.030014 + 3 C -0.635636 0.005491 + 4 C -0.274208 -0.056271 + 5 C -0.664312 0.077193 + 6 O -0.117610 0.890896 + 7 H 0.206786 0.001980 + 8 H 0.225348 0.000002 + 9 H 0.190176 -0.000585 + 10 H 0.277706 0.001830 + 11 H 0.205898 -0.000023 + 12 H 0.197384 -0.001245 + 13 H 0.208409 0.001337 + 14 H 0.300218 0.037391 + 15 H 0.225619 -0.003854 + 16 H 0.206785 0.020670 + 17 H 0.218366 -0.000718 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7346 Y -2.0359 Z 0.2734 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1487 XY -3.4458 YY -42.8251 + XZ 0.4714 YZ 0.4421 ZZ -39.4132 + Octopole Moments (Debye-Ang^2) + XXX 5.7440 XXY -3.6836 XYY -2.2079 + YYY 0.1830 XXZ -1.1703 XYZ 0.1743 + YYZ 0.0369 XZZ 1.8590 YZZ 1.0252 + ZZZ 0.2021 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2395 XXXY 1.4063 XXYY -150.5298 + XYYY -4.0776 YYYY -334.3931 XXXZ 6.9238 + XXYZ -0.0210 XYYZ 0.9264 YYYZ -0.3278 + XXZZ -99.1277 XYZZ 0.8062 YYZZ -72.6656 + XZZZ -2.1990 YZZZ 1.0242 ZZZZ -88.5805 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2735168 2.6827956 6.2337297 -1.2816738 -6.5620133 -7.3633144 + 2 6.8238863 0.7095855 -5.3508345 1.4450942 5.1624902 -12.4692840 + 3 -0.8988872 3.8994427 -0.5912733 -4.4883071 0.9191291 1.9447778 + 7 8 9 10 11 12 + 1 2.1461936 0.5805406 -0.4629593 0.0587193 1.0101100 2.2111958 + 2 0.8425040 0.8564739 2.1732969 0.0631563 -0.5855930 -0.2989408 + 3 0.6095898 -2.0996016 0.6314880 2.6195637 -2.0477406 0.8614029 + 13 14 15 16 17 + 1 0.0557366 -0.1031813 -0.8886596 -0.2679585 -2.3227778 + 2 -2.2674906 0.0510473 0.5870502 2.2115234 0.0460346 + 3 0.5071941 -2.6512591 2.1312798 -0.6359468 -0.7108524 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2735168 2.6827956 6.2337297 -1.2816738 -6.5620133 -7.3633144 + 2 6.8238863 0.7095855 -5.3508345 1.4450942 5.1624902 -12.4692840 + 3 -0.8988872 3.8994427 -0.5912733 -4.4883071 0.9191291 1.9447778 + 7 8 9 10 11 12 + 1 2.1461936 0.5805406 -0.4629593 0.0587193 1.0101100 2.2111958 + 2 0.8425040 0.8564739 2.1732969 0.0631563 -0.5855930 -0.2989408 + 3 0.6095898 -2.0996016 0.6314880 2.6195637 -2.0477406 0.8614029 + 13 14 15 16 17 + 1 0.0557366 -0.1031813 -0.8886596 -0.2679585 -2.3227778 + 2 -2.2674906 0.0510473 0.5870502 2.2115234 0.0460346 + 3 0.5071941 -2.6512591 2.1312798 -0.6359468 -0.7108524 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5519814 -7.2382077 -9.4715979 3.3382663 10.5916695 14.7152009 + 2 -8.9561663 -1.8827374 6.5753595 -4.6073215 -6.9973956 24.6619729 + 3 0.3466966 -4.8112102 0.9072748 6.1802892 -1.0676056 -4.0755480 + 7 8 9 10 11 12 + 1 -6.3790870 -1.0840250 2.3191898 0.5011676 -2.4335312 -6.3154674 + 2 -1.8838868 -2.0338978 -6.0421099 0.0052873 1.4024654 0.4066362 + 3 -1.8519572 6.2277588 -1.8146208 -8.0187639 6.0878494 -2.5719875 + 13 14 15 16 17 + 1 0.7966013 -0.1443440 1.8283763 -0.2597258 6.7874956 + 2 6.6206612 -0.0845727 -1.2738571 -6.4073867 0.4969490 + 3 -1.4737622 8.1687379 -6.4188041 1.8951011 2.2905517 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977388 0.1253689 -0.2267579 0.1559165 0.1741989 -0.3075564 + 2 -0.3586259 0.0678835 0.2943081 0.4397159 -0.2195351 -0.6476071 + 3 0.1006760 -0.1403825 0.0158065 0.0371144 -0.0426858 0.2152208 + 7 8 9 10 11 12 + 1 0.4692851 0.0135186 -0.2634991 -0.0758805 0.0922305 0.4378970 + 2 0.0588605 0.0552551 0.3822184 -0.0103803 -0.0276099 0.0412218 + 3 0.1597665 -0.4642310 0.1496967 0.4589644 -0.4572331 0.2132953 + 13 14 15 16 17 + 1 -0.1752141 0.0485944 -0.0375942 0.1332011 -0.4659701 + 2 -0.4434028 0.0139785 0.0247588 0.4443769 -0.1154163 + 3 0.1169563 -0.4958948 0.4809190 -0.1550076 -0.1929811 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3596693 4.4567373 3.4210537 -2.2108219 -4.1678171 -7.0784042 + 2 2.4236068 1.1144345 -1.4608819 2.7658253 2.0089779 -11.6155210 + 3 0.4719189 1.0158975 -0.3278281 -1.7030514 0.1808533 1.9388455 + 7 8 9 10 11 12 + 1 3.8453779 0.4928406 -1.6379012 -0.4978971 1.3484124 3.7432338 + 2 0.9935392 1.1334076 3.5539791 -0.0599495 -0.7958377 -0.1426292 + 3 1.1101068 -3.7445357 1.0591555 5.0279948 -3.6624849 1.5342093 + 13 14 15 16 17 + 1 -0.7069960 0.2064779 -0.9097544 0.4163636 -4.0805747 + 2 -3.9885156 0.0207912 0.6672836 3.8284525 -0.4469627 + 3 0.8698057 -5.1100501 3.8901855 -1.1307351 -1.4202874 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3596693 4.4567373 3.4210537 -2.2108219 -4.1678171 -7.0784042 + 2 2.4236068 1.1144345 -1.4608819 2.7658253 2.0089779 -11.6155210 + 3 0.4719189 1.0158975 -0.3278281 -1.7030514 0.1808533 1.9388455 + 7 8 9 10 11 12 + 1 3.8453779 0.4928406 -1.6379012 -0.4978971 1.3484124 3.7432338 + 2 0.9935392 1.1334076 3.5539791 -0.0599495 -0.7958377 -0.1426292 + 3 1.1101068 -3.7445357 1.0591555 5.0279948 -3.6624849 1.5342093 + 13 14 15 16 17 + 1 -0.7069960 0.2064779 -0.9097544 0.4163636 -4.0805747 + 2 -3.9885156 0.0207912 0.6672836 3.8284525 -0.4469627 + 3 0.8698057 -5.1100501 3.8901855 -1.1307351 -1.4202874 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165785 -0.0265291 0.0436413 -0.0017138 -0.0360599 0.0340668 + 2 0.0672668 -0.0094614 -0.0569915 -0.0432588 0.0453650 0.0704561 + 3 -0.0203695 0.0361751 -0.0039837 -0.0259474 0.0102618 -0.0233175 + 7 8 9 10 11 12 + 1 -0.0817585 -0.0028671 0.0451646 0.0138471 -0.0172229 -0.0769128 + 2 -0.0110312 -0.0112366 -0.0673947 0.0018695 0.0064963 -0.0063951 + 3 -0.0274994 0.0805940 -0.0257048 -0.0877375 0.0795887 -0.0369568 + 13 14 15 16 17 + 1 0.0296828 -0.0075215 0.0076497 -0.0218857 0.0818404 + 2 0.0782825 -0.0012317 -0.0051965 -0.0769567 0.0194180 + 3 -0.0200949 0.0883924 -0.0835651 0.0265910 0.0335735 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000444 0.0001650 0.0000689 -0.0000267 -0.0000219 -0.0000073 + 2 -0.0000323 -0.0002953 0.0009597 0.0000551 -0.0000975 0.0000170 + 3 0.0000349 -0.0000774 -0.0000038 0.0000977 -0.0000472 -0.0000215 + 7 8 9 10 11 12 + 1 0.0000112 0.0000077 -0.0000052 -0.0000435 -0.0000011 -0.0000536 + 2 -0.0000142 0.0000022 -0.0000103 -0.0000166 -0.0000789 -0.0001071 + 3 0.0000064 -0.0000155 0.0000147 0.0000216 -0.0000204 -0.0000368 + 13 14 15 16 17 + 1 -0.0001893 0.0000256 0.0000179 -0.0000054 0.0000133 + 2 -0.0004653 0.0000126 0.0000389 0.0000094 0.0000226 + 3 0.0000990 -0.0000737 0.0000152 0.0000027 0.0000044 + Max gradient component = 9.597E-04 + RMS gradient = 1.641E-04 + Gradient time: CPU 70.00 s wall 70.10 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0739608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.4053309213 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2013841729 3.02E-05 + 2 -272.2021804924 4.08E-06 + 3 -272.2021807041 2.51E-06 + 4 -272.2021807743 4.93E-07 + 5 -272.2021807772 1.33E-07 + 6 -272.2021807774 5.31E-08 + 7 -272.2021807774 2.20E-08 + 8 -272.2021807784 6.75E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 544.21 s wall 547.80 s + SCF energy in the final basis set = -272.2021807784 + Total energy in the final basis set = -272.2021807784 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.407 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.996 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.369 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.172 3.183 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.707 3.711 3.734 + 3.746 3.765 3.777 3.797 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.977 3.987 4.002 4.012 4.040 + 4.057 4.078 4.090 4.130 4.143 4.161 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.630 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.280 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.042 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.771 3.794 3.812 3.857 3.873 + 3.906 3.928 3.946 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.363 + 4.378 4.400 4.408 4.416 4.441 4.459 4.478 4.500 + 4.522 4.564 4.576 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.508 5.550 5.577 5.593 + 5.609 5.641 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680289 -0.004110 + 2 C -0.090505 0.030013 + 3 C -0.636381 0.005530 + 4 C -0.273965 -0.056283 + 5 C -0.664208 0.077184 + 6 O -0.117583 0.890907 + 7 H 0.206765 0.001980 + 8 H 0.225434 0.000003 + 9 H 0.190111 -0.000584 + 10 H 0.277722 0.001825 + 11 H 0.206140 -0.000022 + 12 H 0.197653 -0.001247 + 13 H 0.208099 0.001317 + 14 H 0.300229 0.037391 + 15 H 0.225605 -0.003853 + 16 H 0.206787 0.020670 + 17 H 0.218386 -0.000720 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7347 Y -2.0355 Z 0.2736 + Tot 2.1813 + Quadrupole Moments (Debye-Ang) + XX -40.1452 XY -3.4495 YY -42.8289 + XZ 0.4717 YZ 0.4440 ZZ -39.4129 + Octopole Moments (Debye-Ang^2) + XXX 5.7372 XXY -3.6622 XYY -2.2105 + YYY 0.2070 XXZ -1.1714 XYZ 0.1720 + YYZ 0.0429 XZZ 1.8595 YZZ 1.0349 + ZZZ 0.2015 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1981 XXXY 1.3173 XXYY -150.4861 + XYYY -4.1318 YYYY -334.3219 XXXZ 6.9290 + XXYZ -0.0177 XYYZ 0.9189 YYYZ -0.3149 + XXZZ -99.1250 XYZZ 0.7869 YYZZ -72.6462 + XZZZ -2.1971 YZZZ 1.0309 ZZZZ -88.5785 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2729713 2.6749927 6.2406558 -1.2829517 -6.5624524 -7.3629624 + 2 6.8263221 0.7133393 -5.3539923 1.4442974 5.1624027 -12.4703647 + 3 -0.8989756 3.9024331 -0.5929091 -4.4884733 0.9191438 1.9447685 + 7 8 9 10 11 12 + 1 2.1463131 0.5804942 -0.4630215 0.0584456 1.0100968 2.2119255 + 2 0.8428072 0.8566898 2.1734355 0.0630994 -0.5881144 -0.3013957 + 3 0.6096474 -2.0997658 0.6315087 2.6199179 -2.0476615 0.8617811 + 13 14 15 16 17 + 1 0.0583486 -0.1033065 -0.8887146 -0.2680239 -2.3228107 + 2 -2.2640625 0.0509448 0.5870350 2.2115417 0.0460146 + 3 0.5054315 -2.6513386 2.1312990 -0.6359524 -0.7108547 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2729713 2.6749927 6.2406558 -1.2829517 -6.5624524 -7.3629624 + 2 6.8263221 0.7133393 -5.3539923 1.4442974 5.1624027 -12.4703647 + 3 -0.8989756 3.9024331 -0.5929091 -4.4884733 0.9191438 1.9447685 + 7 8 9 10 11 12 + 1 2.1463131 0.5804942 -0.4630215 0.0584456 1.0100968 2.2119255 + 2 0.8428072 0.8566898 2.1734355 0.0630994 -0.5881144 -0.3013957 + 3 0.6096474 -2.0997658 0.6315087 2.6199179 -2.0476615 0.8617811 + 13 14 15 16 17 + 1 0.0583486 -0.1033065 -0.8887146 -0.2680239 -2.3228107 + 2 -2.2640625 0.0509448 0.5870350 2.2115417 0.0460146 + 3 0.5054315 -2.6513386 2.1312990 -0.6359524 -0.7108547 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5527096 -7.2249086 -9.4780776 3.3403609 10.5928774 14.7149626 + 2 -8.9568531 -1.8785739 6.5442941 -4.6062394 -6.9965639 24.6641431 + 3 0.3470732 -4.8233882 0.9130102 6.1841748 -1.0685110 -4.0759061 + 7 8 9 10 11 12 + 1 -6.3795364 -1.0837371 2.3192447 0.5015140 -2.4322339 -6.3188179 + 2 -1.8843965 -2.0344258 -6.0417541 0.0063072 1.4177453 0.4201209 + 3 -1.8516507 6.2284231 -1.8147271 -8.0203146 6.0883112 -2.5744496 + 13 14 15 16 17 + 1 0.7884480 -0.1440074 1.8285745 -0.2595963 6.7876426 + 2 6.6152122 -0.0845315 -1.2738081 -6.4076313 0.4969549 + 3 -1.4681422 8.1691244 -6.4188796 1.8952643 2.2905878 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977009 0.1253656 -0.2276877 0.1559009 0.1741774 -0.3075720 + 2 -0.3588930 0.0671780 0.2968641 0.4397617 -0.2195620 -0.6476220 + 3 0.1007105 -0.1399038 0.0158203 0.0368819 -0.0426316 0.2152469 + 7 8 9 10 11 12 + 1 0.4693107 0.0135033 -0.2634972 -0.0758659 0.0921624 0.4381666 + 2 0.0588685 0.0552778 0.3821906 -0.0104436 -0.0287429 0.0401589 + 3 0.1597417 -0.4642652 0.1497028 0.4590048 -0.4572521 0.2134677 + 13 14 15 16 17 + 1 -0.1744836 0.0486020 -0.0376012 0.1332012 -0.4659815 + 2 -0.4427550 0.0139848 0.0247582 0.4443911 -0.1154153 + 3 0.1164618 -0.4959098 0.4809267 -0.1550173 -0.1929854 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3608578 4.4509653 3.4212537 -2.2116327 -4.1685608 -7.0785066 + 2 2.4221961 1.1076764 -1.4306614 2.7654911 2.0082532 -11.6165990 + 3 0.4716231 1.0248170 -0.3318954 -1.7065962 0.1817020 1.9391936 + 7 8 9 10 11 12 + 1 3.8456781 0.4926092 -1.6378880 -0.4979887 1.3471804 3.7457398 + 2 0.9937329 1.1336938 3.5535198 -0.0608566 -0.8075255 -0.1526258 + 3 1.1097619 -3.7450027 1.0592293 5.0291639 -3.6630135 1.5362108 + 13 14 15 16 17 + 1 -0.7016988 0.2062617 -0.9098922 0.4162987 -4.0806768 + 2 -3.9861087 0.0208474 0.6672504 3.8286666 -0.4469509 + 3 0.8661172 -5.1103438 3.8902341 -1.1308843 -1.4203170 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3608578 4.4509653 3.4212537 -2.2116327 -4.1685608 -7.0785066 + 2 2.4221961 1.1076764 -1.4306614 2.7654911 2.0082532 -11.6165990 + 3 0.4716231 1.0248170 -0.3318954 -1.7065962 0.1817020 1.9391936 + 7 8 9 10 11 12 + 1 3.8456781 0.4926092 -1.6378880 -0.4979887 1.3471804 3.7457398 + 2 0.9937329 1.1336938 3.5535198 -0.0608566 -0.8075255 -0.1526258 + 3 1.1097619 -3.7450027 1.0592293 5.0291639 -3.6630135 1.5362108 + 13 14 15 16 17 + 1 -0.7016988 0.2062617 -0.9098922 0.4162987 -4.0806768 + 2 -3.9861087 0.0208474 0.6672504 3.8286666 -0.4469509 + 3 0.8661172 -5.1103438 3.8902341 -1.1308843 -1.4203170 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165549 -0.0264545 0.0437592 -0.0017156 -0.0360548 0.0340744 + 2 0.0673173 -0.0093803 -0.0574670 -0.0432666 0.0453726 0.0704571 + 3 -0.0203669 0.0360483 -0.0039570 -0.0258990 0.0102506 -0.0233227 + 7 8 9 10 11 12 + 1 -0.0817587 -0.0028638 0.0451634 0.0138461 -0.0172047 -0.0769676 + 2 -0.0110327 -0.0112409 -0.0673849 0.0018815 0.0067312 -0.0061802 + 3 -0.0274926 0.0805965 -0.0257056 -0.0877479 0.0795938 -0.0369961 + 13 14 15 16 17 + 1 0.0295344 -0.0075200 0.0076509 -0.0218853 0.0818416 + 2 0.0781641 -0.0012337 -0.0051961 -0.0769588 0.0194173 + 3 -0.0199979 0.0883950 -0.0835653 0.0265928 0.0335739 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000265 -0.0000394 -0.0000966 -0.0000382 -0.0000132 -0.0000040 + 2 0.0000894 0.0002395 -0.0009625 0.0000443 -0.0000974 0.0000145 + 3 0.0000644 0.0000065 0.0000690 0.0000883 -0.0000461 -0.0000198 + 7 8 9 10 11 12 + 1 0.0000068 0.0000059 0.0000013 -0.0000489 0.0000009 0.0000463 + 2 -0.0000206 -0.0000053 0.0000070 -0.0000121 0.0000937 0.0000782 + 3 0.0000078 -0.0000141 0.0000080 0.0000241 -0.0000221 0.0000138 + 13 14 15 16 17 + 1 0.0001486 0.0000299 0.0000174 -0.0000055 0.0000153 + 2 0.0004501 0.0000119 0.0000393 0.0000094 0.0000206 + 3 -0.0001296 -0.0000728 0.0000149 0.0000032 0.0000046 + Max gradient component = 9.625E-04 + RMS gradient = 1.602E-04 + Gradient time: CPU 69.37 s wall 69.43 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0249186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3940926116 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2025927687 2.08E-05 + 2 -272.2021805326 2.82E-06 + 3 -272.2021806331 1.65E-06 + 4 -272.2021806644 3.32E-07 + 5 -272.2021806657 9.18E-08 + 6 -272.2021806658 3.43E-08 + 7 -272.2021806661 1.53E-08 + 8 -272.2021806646 6.03E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 551.09 s wall 554.26 s + SCF energy in the final basis set = -272.2021806646 + Total energy in the final basis set = -272.2021806646 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.550 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.124 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.369 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.484 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.977 3.986 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.336 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.678 4.699 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.609 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.407 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.513 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.686 + 2.718 2.734 2.736 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.537 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.576 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.594 + 5.610 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680246 -0.004105 + 2 C -0.090432 0.030015 + 3 C -0.636219 0.005512 + 4 C -0.274270 -0.056277 + 5 C -0.664132 0.077191 + 6 O -0.117604 0.890896 + 7 H 0.206809 0.001980 + 8 H 0.225404 0.000003 + 9 H 0.190129 -0.000585 + 10 H 0.277789 0.001826 + 11 H 0.206360 -0.000021 + 12 H 0.197300 -0.001248 + 13 H 0.208112 0.001325 + 14 H 0.300246 0.037391 + 15 H 0.225605 -0.003854 + 16 H 0.206771 0.020670 + 17 H 0.218377 -0.000720 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0357 Z 0.2740 + Tot 2.1815 + Quadrupole Moments (Debye-Ang) + XX -40.1491 XY -3.4476 YY -42.8286 + XZ 0.4697 YZ 0.4438 ZZ -39.4100 + Octopole Moments (Debye-Ang^2) + XXX 5.7474 XXY -3.6737 XYY -2.2081 + YYY 0.1931 XXZ -1.1707 XYZ 0.1716 + YYZ 0.0354 XZZ 1.8544 YZZ 1.0327 + ZZZ 0.1903 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2609 XXXY 1.3693 XXYY -150.5135 + XYYY -4.1017 YYYY -334.3768 XXXZ 6.9360 + XXYZ -0.0201 XYYZ 0.9279 YYYZ -0.3368 + XXZZ -99.1167 XYZZ 0.7912 YYZZ -72.6511 + XZZZ -2.1831 YZZZ 1.0171 ZZZZ -88.5661 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732378 2.6801448 6.2365634 -1.2825283 -6.5622199 -7.3630945 + 2 6.8251473 0.7099662 -5.3515964 1.4447791 5.1624391 -12.4698197 + 3 -0.8983028 3.9032607 -0.5956162 -4.4877737 0.9193057 1.9453310 + 7 8 9 10 11 12 + 1 2.1462460 0.5805070 -0.4629875 0.0587575 1.0107212 2.2100212 + 2 0.8426267 0.8566639 2.1733559 0.0629509 -0.5868933 -0.3003568 + 3 0.6097002 -2.0996467 0.6315370 2.6196809 -2.0501245 0.8620648 + 13 14 15 16 17 + 1 0.0574304 -0.1033376 -0.8886703 -0.2679941 -2.3227973 + 2 -2.2648929 0.0510359 0.5870330 2.2115354 0.0460258 + 3 0.5073228 -2.6512805 2.1313068 -0.6359279 -0.7108374 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732378 2.6801448 6.2365634 -1.2825283 -6.5622199 -7.3630945 + 2 6.8251473 0.7099662 -5.3515964 1.4447791 5.1624391 -12.4698197 + 3 -0.8983028 3.9032607 -0.5956162 -4.4877737 0.9193057 1.9453310 + 7 8 9 10 11 12 + 1 2.1462460 0.5805070 -0.4629875 0.0587575 1.0107212 2.2100212 + 2 0.8426267 0.8566639 2.1733559 0.0629509 -0.5868933 -0.3003568 + 3 0.6097002 -2.0996467 0.6315370 2.6196809 -2.0501245 0.8620648 + 13 14 15 16 17 + 1 0.0574304 -0.1033376 -0.8886703 -0.2679941 -2.3227973 + 2 -2.2648929 0.0510359 0.5870330 2.2115354 0.0460258 + 3 0.5073228 -2.6512805 2.1313068 -0.6359279 -0.7108374 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5515619 -7.2344674 -9.4739210 3.3394097 10.5914910 14.7149324 + 2 -8.9556948 -1.8755991 6.5586531 -4.6084584 -6.9966853 24.6631684 + 3 0.3464805 -4.8290021 0.9317297 6.1819174 -1.0692412 -4.0768732 + 7 8 9 10 11 12 + 1 -6.3792058 -1.0840115 2.3191862 0.5024963 -2.4354736 -6.3116821 + 2 -1.8841603 -2.0343460 -6.0416615 0.0042383 1.4104794 0.4145133 + 3 -1.8517776 6.2279141 -1.8146795 -8.0201255 6.0930405 -2.5777721 + 13 14 15 16 17 + 1 0.7907017 -0.1442855 1.8284724 -0.2595684 6.7874874 + 2 6.6145989 -0.0846339 -1.2738183 -6.4075766 0.4969828 + 3 -1.4776911 8.1691499 -6.4188435 1.8952330 2.2905406 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977536 0.1253937 -0.2271521 0.1559812 0.1742200 -0.3075582 + 2 -0.3587979 0.0673545 0.2954920 0.4398181 -0.2195505 -0.6476185 + 3 0.1006306 -0.1396325 0.0150132 0.0369351 -0.0426053 0.2152382 + 7 8 9 10 11 12 + 1 0.4692798 0.0135199 -0.2634952 -0.0759586 0.0924193 0.4375890 + 2 0.0588712 0.0552678 0.3821843 -0.0103108 -0.0282100 0.0406137 + 3 0.1597373 -0.4642318 0.1496948 0.4590645 -0.4577579 0.2137121 + 13 14 15 16 17 + 1 -0.1747249 0.0486125 -0.0376001 0.1331950 -0.4659679 + 2 -0.4428266 0.0139862 0.0247587 0.4443860 -0.1154181 + 3 0.1172016 -0.4959196 0.4809207 -0.1550180 -0.1929830 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3594990 4.4555461 3.4208330 -2.2111917 -4.1674467 -7.0783546 + 2 2.4220819 1.1075741 -1.4453655 2.7672142 2.0083255 -11.6161709 + 3 0.4716027 1.0291770 -0.3462874 -1.7050693 0.1822466 1.9396054 + 7 8 9 10 11 12 + 1 3.8454460 0.4928578 -1.6378686 -0.4991681 1.3496612 3.7407186 + 2 0.9936771 1.1336539 3.5535102 -0.0587903 -0.8019857 -0.1485419 + 3 1.1098411 -3.7446420 1.0591632 5.0291448 -3.6654099 1.5388381 + 13 14 15 16 17 + 1 -0.7029556 0.2065610 -0.9098354 0.4162468 -4.0805490 + 2 -3.9849405 0.0208591 0.6672621 3.8286230 -0.4469861 + 3 0.8731769 -5.1104183 3.8901967 -1.1308774 -1.4202883 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3594990 4.4555461 3.4208330 -2.2111917 -4.1674467 -7.0783546 + 2 2.4220819 1.1075741 -1.4453655 2.7672142 2.0083255 -11.6161709 + 3 0.4716027 1.0291770 -0.3462874 -1.7050693 0.1822466 1.9396054 + 7 8 9 10 11 12 + 1 3.8454460 0.4928578 -1.6378686 -0.4991681 1.3496612 3.7407186 + 2 0.9936771 1.1336539 3.5535102 -0.0587903 -0.8019857 -0.1485419 + 3 1.1098411 -3.7446420 1.0591632 5.0291448 -3.6654099 1.5388381 + 13 14 15 16 17 + 1 -0.7029556 0.2065610 -0.9098354 0.4162468 -4.0805490 + 2 -3.9849405 0.0208591 0.6672621 3.8286230 -0.4469861 + 3 0.8731769 -5.1104183 3.8901967 -1.1308774 -1.4202883 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165766 -0.0265168 0.0436941 -0.0017211 -0.0360670 0.0340703 + 2 0.0673043 -0.0093677 -0.0572218 -0.0432830 0.0453714 0.0704582 + 3 -0.0203560 0.0359975 -0.0037890 -0.0259102 0.0102452 -0.0233212 + 7 8 9 10 11 12 + 1 -0.0817570 -0.0028677 0.0451638 0.0138665 -0.0172561 -0.0768460 + 2 -0.0110335 -0.0112393 -0.0673859 0.0018503 0.0066177 -0.0062687 + 3 -0.0274934 0.0805927 -0.0257044 -0.0877543 0.0796877 -0.0370446 + 13 14 15 16 17 + 1 0.0295785 -0.0075240 0.0076505 -0.0218842 0.0818396 + 2 0.0781677 -0.0012331 -0.0051963 -0.0769584 0.0194183 + 3 -0.0201484 0.0883964 -0.0835649 0.0265931 0.0335738 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000020 0.0001005 0.0000173 -0.0000502 -0.0000226 -0.0000045 + 2 0.0000408 -0.0000720 -0.0000386 0.0000700 -0.0000999 0.0000175 + 3 0.0000550 -0.0001995 0.0010503 0.0000994 -0.0000490 -0.0000197 + 7 8 9 10 11 12 + 1 0.0000090 0.0000056 -0.0000012 -0.0000063 0.0000721 -0.0001993 + 2 -0.0000188 0.0000003 0.0000030 -0.0000617 0.0000080 -0.0000405 + 3 0.0000075 -0.0000137 0.0000111 0.0000104 -0.0005641 -0.0002017 + 13 14 15 16 17 + 1 0.0000302 0.0000264 0.0000172 -0.0000048 0.0000128 + 2 0.0001066 0.0000141 0.0000392 0.0000093 0.0000227 + 3 -0.0001383 -0.0000721 0.0000158 0.0000028 0.0000057 + Max gradient component = 1.050E-03 + RMS gradient = 1.797E-04 + Gradient time: CPU 69.82 s wall 69.98 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0229186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3963303694 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021626884 2.67E-05 + 2 -272.2021805251 4.00E-06 + 3 -272.2021807454 1.95E-06 + 4 -272.2021807924 3.07E-07 + 5 -272.2021807934 1.24E-07 + 6 -272.2021807939 4.15E-08 + 7 -272.2021807940 1.17E-08 + 8 -272.2021807959 6.99E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 549.96 s wall 555.93 s + SCF energy in the final basis set = -272.2021807959 + Total energy in the final basis set = -272.2021807959 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.407 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.251 + 3.279 3.289 3.306 3.324 3.340 3.360 3.382 3.402 + 3.409 3.436 3.458 3.485 3.511 3.538 3.553 3.569 + 3.588 3.597 3.623 3.647 3.673 3.707 3.711 3.734 + 3.746 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.161 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.202 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.641 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.946 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.363 + 4.378 4.401 4.408 4.417 4.441 4.459 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.508 5.550 5.577 5.593 + 5.609 5.640 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680313 -0.004111 + 2 C -0.090733 0.030012 + 3 C -0.635797 0.005509 + 4 C -0.273899 -0.056276 + 5 C -0.664389 0.077186 + 6 O -0.117590 0.890907 + 7 H 0.206742 0.001979 + 8 H 0.225378 0.000002 + 9 H 0.190159 -0.000585 + 10 H 0.277638 0.001828 + 11 H 0.205677 -0.000024 + 12 H 0.197737 -0.001244 + 13 H 0.208397 0.001328 + 14 H 0.300200 0.037389 + 15 H 0.225618 -0.003853 + 16 H 0.206800 0.020669 + 17 H 0.218375 -0.000718 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7346 Y -2.0357 Z 0.2730 + Tot 2.1813 + Quadrupole Moments (Debye-Ang) + XX -40.1447 XY -3.4477 YY -42.8254 + XZ 0.4735 YZ 0.4423 ZZ -39.4161 + Octopole Moments (Debye-Ang^2) + XXX 5.7338 XXY -3.6721 XYY -2.2103 + YYY 0.1971 XXZ -1.1710 XYZ 0.1747 + YYZ 0.0443 XZZ 1.8641 YZZ 1.0274 + ZZZ 0.2133 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1767 XXXY 1.3543 XXYY -150.5023 + XYYY -4.1078 YYYY -334.3379 XXXZ 6.9169 + XXYZ -0.0187 XYYZ 0.9174 YYYZ -0.3061 + XXZZ -99.1361 XYZZ 0.8020 YYZZ -72.6607 + XZZZ -2.2130 YZZZ 1.0379 ZZZZ -88.5931 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732508 2.6776521 6.2378021 -1.2820968 -6.5622456 -7.3631823 + 2 6.8250590 0.7129566 -5.3532323 1.4446130 5.1624539 -12.4698291 + 3 -0.8995599 3.8986092 -0.5885441 -4.4890065 0.9189672 1.9442153 + 7 8 9 10 11 12 + 1 2.1462606 0.5805279 -0.4629933 0.0584072 1.0094883 2.2131031 + 2 0.8426843 0.8564997 2.1733765 0.0633051 -0.5868143 -0.2999786 + 3 0.6095370 -2.0997206 0.6314597 2.6198006 -2.0452873 0.8611177 + 13 14 15 16 17 + 1 0.0566597 -0.1031503 -0.8887039 -0.2679883 -2.3227912 + 2 -2.2666554 0.0509564 0.5870522 2.2115298 0.0460234 + 3 0.5052977 -2.6513171 2.1312720 -0.6359712 -0.7108697 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732508 2.6776521 6.2378021 -1.2820968 -6.5622456 -7.3631823 + 2 6.8250590 0.7129566 -5.3532323 1.4446130 5.1624539 -12.4698291 + 3 -0.8995599 3.8986092 -0.5885441 -4.4890065 0.9189672 1.9442153 + 7 8 9 10 11 12 + 1 2.1462606 0.5805279 -0.4629933 0.0584072 1.0094883 2.2131031 + 2 0.8426843 0.8564997 2.1733765 0.0633051 -0.5868143 -0.2999786 + 3 0.6095370 -2.0997206 0.6314597 2.6198006 -2.0452873 0.8611177 + 13 14 15 16 17 + 1 0.0566597 -0.1031503 -0.8887039 -0.2679883 -2.3227912 + 2 -2.2666554 0.0509564 0.5870522 2.2115298 0.0460234 + 3 0.5052977 -2.6513171 2.1312720 -0.6359712 -0.7108697 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5531360 -7.2286558 -9.4757369 3.3392202 10.5930664 14.7152254 + 2 -8.9573421 -1.8856960 6.5610050 -4.6051056 -6.9972820 24.6629560 + 3 0.3472924 -4.8055908 0.8885278 6.1825245 -1.0668684 -4.0745673 + 7 8 9 10 11 12 + 1 -6.3794182 -1.0837503 2.3192494 0.5001841 -2.4302961 -6.3226055 + 2 -1.8841228 -2.0339770 -6.0422017 0.0073547 1.4097311 0.4122422 + 3 -1.8518302 6.2282685 -1.8146682 -8.0189518 6.0831304 -2.5686645 + 13 14 15 16 17 + 1 0.7943399 -0.1440625 1.8284782 -0.2597531 6.7876509 + 2 6.6212745 -0.0844653 -1.2738478 -6.4074445 0.4969212 + 3 -1.4642054 8.1687149 -6.4188420 1.8951308 2.2905993 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976856 0.1253401 -0.2272936 0.1558361 0.1741555 -0.3075698 + 2 -0.3587198 0.0677064 0.2956795 0.4396596 -0.2195461 -0.6476110 + 3 0.1007557 -0.1406538 0.0166149 0.0370626 -0.0427126 0.2152285 + 7 8 9 10 11 12 + 1 0.4693161 0.0135020 -0.2635013 -0.0757878 0.0919740 0.4384744 + 2 0.0588578 0.0552651 0.3822246 -0.0105129 -0.0281428 0.0407672 + 3 0.1597709 -0.4642645 0.1497046 0.4589048 -0.4567272 0.2130503 + 13 14 15 16 17 + 1 -0.1749720 0.0485838 -0.0375953 0.1332072 -0.4659838 + 2 -0.4433314 0.0139768 0.0247583 0.4443823 -0.1154135 + 3 0.1162158 -0.4958851 0.4809252 -0.1550068 -0.1929834 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3610339 4.4521564 3.4214726 -2.2112654 -4.1689413 -7.0785513 + 2 2.4237395 1.1145223 -1.4461815 2.7641046 2.0089128 -11.6159568 + 3 0.4719362 1.0115375 -0.3134259 -1.7045580 0.1803022 1.9384211 + 7 8 9 10 11 12 + 1 3.8456106 0.4925917 -1.6379217 -0.4967164 1.3459340 3.7482555 + 2 0.9935950 1.1334470 3.5539881 -0.0620146 -0.8013770 -0.1467123 + 3 1.1100276 -3.7448972 1.0592214 5.0280128 -3.6600933 1.5315836 + 13 14 15 16 17 + 1 -0.7057355 0.2061756 -0.9098111 0.4164149 -4.0807025 + 2 -3.9896859 0.0207749 0.6672727 3.8284990 -0.4469277 + 3 0.8627426 -5.1099782 3.8902246 -1.1307406 -1.4203165 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3610339 4.4521564 3.4214726 -2.2112654 -4.1689413 -7.0785513 + 2 2.4237395 1.1145223 -1.4461815 2.7641046 2.0089128 -11.6159568 + 3 0.4719362 1.0115375 -0.3134259 -1.7045580 0.1803022 1.9384211 + 7 8 9 10 11 12 + 1 3.8456106 0.4925917 -1.6379217 -0.4967164 1.3459340 3.7482555 + 2 0.9935950 1.1334470 3.5539881 -0.0620146 -0.8013770 -0.1467123 + 3 1.1100276 -3.7448972 1.0592214 5.0280128 -3.6600933 1.5315836 + 13 14 15 16 17 + 1 -0.7057355 0.2061756 -0.9098111 0.4164149 -4.0807025 + 2 -3.9896859 0.0207749 0.6672727 3.8284990 -0.4469277 + 3 0.8627426 -5.1099782 3.8902246 -1.1307406 -1.4203165 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165568 -0.0264667 0.0437066 -0.0017083 -0.0360476 0.0340708 + 2 0.0672795 -0.0094739 -0.0572365 -0.0432423 0.0453661 0.0704552 + 3 -0.0203803 0.0362259 -0.0041525 -0.0259365 0.0102673 -0.0233188 + 7 8 9 10 11 12 + 1 -0.0817601 -0.0028632 0.0451642 0.0138267 -0.0171716 -0.0770344 + 2 -0.0110304 -0.0112382 -0.0673937 0.0019008 0.0066097 -0.0063066 + 3 -0.0274986 0.0805979 -0.0257060 -0.0877311 0.0794953 -0.0369083 + 13 14 15 16 17 + 1 0.0296385 -0.0075174 0.0076501 -0.0218868 0.0818424 + 2 0.0782789 -0.0012322 -0.0051964 -0.0769571 0.0194171 + 3 -0.0199442 0.0883911 -0.0835655 0.0265907 0.0335736 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000199 0.0000260 -0.0000492 -0.0000143 -0.0000126 -0.0000071 + 2 0.0000161 0.0000154 0.0000342 0.0000292 -0.0000952 0.0000142 + 3 0.0000442 0.0001281 -0.0009798 0.0000861 -0.0000443 -0.0000212 + 7 8 9 10 11 12 + 1 0.0000090 0.0000080 -0.0000026 -0.0000862 -0.0000714 0.0001931 + 2 -0.0000161 -0.0000035 -0.0000062 0.0000330 0.0000067 0.0000119 + 3 0.0000067 -0.0000159 0.0000116 0.0000353 0.0005179 0.0001787 + 13 14 15 16 17 + 1 -0.0000694 0.0000292 0.0000181 -0.0000061 0.0000157 + 2 -0.0001193 0.0000106 0.0000390 0.0000095 0.0000205 + 3 0.0001065 -0.0000744 0.0000143 0.0000029 0.0000033 + Max gradient component = 9.798E-04 + RMS gradient = 1.655E-04 + Gradient time: CPU 71.55 s wall 71.52 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7015012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3927943546 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022890510 2.34E-05 + 2 -272.2021807483 3.34E-06 + 3 -272.2021808597 2.66E-06 + 4 -272.2021809394 6.17E-07 + 5 -272.2021809472 2.19E-07 + 6 -272.2021809515 1.48E-07 + 7 -272.2021809535 8.14E-08 + 8 -272.2021809552 6.06E-08 + 9 -272.2021809558 5.10E-08 + 10 -272.2021809564 4.89E-08 + 11 -272.2021809575 4.51E-08 + 12 -272.2021809626 3.28E-08 + 13 -272.2021809675 1.16E-08 + 14 -272.2021809674 4.17E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 953.13 s wall 959.84 s + SCF energy in the final basis set = -272.2021809674 + Total energy in the final basis set = -272.2021809674 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.574 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.124 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.567 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.164 2.403 2.405 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.009 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.707 3.711 3.734 + 3.746 3.765 3.777 3.797 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.297 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.646 4.679 4.699 4.722 4.846 + 4.978 4.996 5.053 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.547 5.564 5.585 5.608 + 5.640 5.650 5.666 5.865 5.915 6.667 6.811 6.824 + 7.254 7.283 7.568 24.067 24.116 24.181 24.239 24.310 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.733 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.245 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.459 4.477 4.500 + 4.522 4.563 4.575 4.623 4.643 4.674 4.697 4.713 + 4.847 5.009 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.508 5.550 5.578 5.593 + 5.609 5.640 5.651 5.667 5.860 5.919 6.615 6.897 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680109 -0.004097 + 2 C -0.091160 0.030202 + 3 C -0.635965 0.005499 + 4 C -0.273500 -0.056220 + 5 C -0.664234 0.077035 + 6 O -0.117465 0.890930 + 7 H 0.206758 0.002001 + 8 H 0.225398 0.000003 + 9 H 0.190129 -0.000586 + 10 H 0.277721 0.001808 + 11 H 0.206011 -0.000023 + 12 H 0.197512 -0.001247 + 13 H 0.208221 0.001334 + 14 H 0.299959 0.037288 + 15 H 0.225593 -0.003846 + 16 H 0.206818 0.020639 + 17 H 0.218314 -0.000720 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7331 Y -2.0350 Z 0.2727 + Tot 2.1802 + Quadrupole Moments (Debye-Ang) + XX -40.1436 XY -3.4464 YY -42.8259 + XZ 0.4710 YZ 0.4423 ZZ -39.4162 + Octopole Moments (Debye-Ang^2) + XXX 5.7312 XXY -3.6678 XYY -2.2103 + YYY 0.1930 XXZ -1.1707 XYZ 0.1731 + YYZ 0.0371 XZZ 1.8532 YZZ 1.0299 + ZZZ 0.1986 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2529 XXXY 1.3723 XXYY -150.5089 + XYYY -4.1144 YYYY -334.3553 XXXZ 6.9236 + XXYZ -0.0183 XYYZ 0.9190 YYYZ -0.3270 + XXZZ -99.1364 XYZZ 0.7945 YYZZ -72.6568 + XZZZ -2.2081 YZZZ 1.0276 ZZZZ -88.5964 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2727636 2.6751429 6.2361719 -1.2794124 -6.5633535 -7.3604559 + 2 6.8242001 0.7102654 -5.3517769 1.4475271 5.1662052 -12.4753241 + 3 -0.8990677 3.8977538 -0.5923033 -4.4883747 0.9206233 1.9465068 + 7 8 9 10 11 12 + 1 2.1462064 0.5804693 -0.4629674 0.0585932 1.0099899 2.2114941 + 2 0.8426057 0.8564726 2.1732797 0.0630950 -0.5867840 -0.3001422 + 3 0.6096006 -2.0996278 0.6314765 2.6195035 -2.0476423 0.8615663 + 13 14 15 16 17 + 1 0.0570067 -0.1020510 -0.8886591 -0.2678866 -2.3230521 + 2 -2.2656558 0.0509813 0.5871693 2.2116947 0.0461869 + 3 0.5062738 -2.6509525 2.1314660 -0.6359465 -0.7108559 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2727636 2.6751429 6.2361719 -1.2794124 -6.5633535 -7.3604559 + 2 6.8242001 0.7102654 -5.3517769 1.4475271 5.1662052 -12.4753241 + 3 -0.8990677 3.8977538 -0.5923033 -4.4883747 0.9206233 1.9465068 + 7 8 9 10 11 12 + 1 2.1462064 0.5804693 -0.4629674 0.0585932 1.0099899 2.2114941 + 2 0.8426057 0.8564726 2.1732797 0.0630950 -0.5867840 -0.3001422 + 3 0.6096006 -2.0996278 0.6314765 2.6195035 -2.0476423 0.8615663 + 13 14 15 16 17 + 1 0.0570067 -0.1020510 -0.8886591 -0.2678866 -2.3230521 + 2 -2.2656558 0.0509813 0.5871693 2.2116947 0.0461869 + 3 0.5062738 -2.6509525 2.1314660 -0.6359465 -0.7108559 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5517962 -7.2272605 -9.4742926 3.3529489 10.5908056 14.7060407 + 2 -8.9544869 -1.8776779 6.5590094 -4.6131103 -7.0037385 24.6720504 + 3 0.3466433 -4.8085918 0.9100613 6.1812799 -1.0710901 -4.0775204 + 7 8 9 10 11 12 + 1 -6.3790660 -1.0838626 2.3190141 0.5012024 -2.4327937 -6.3170393 + 2 -1.8841748 -2.0338858 -6.0415415 0.0059296 1.4096428 0.4134633 + 3 -1.8517708 6.2278738 -1.8145844 -8.0184345 6.0878122 -2.5731934 + 13 14 15 16 17 + 1 0.7926929 -0.1517684 1.8279663 -0.2596574 6.7868655 + 2 6.6173436 -0.0837731 -1.2741771 -6.4086951 0.4978219 + 3 -1.4709896 8.1659030 -6.4192807 1.8949058 2.2909765 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976881 0.1253770 -0.2271279 0.1544925 0.1743742 -0.3071023 + 2 -0.3587652 0.0674155 0.2955381 0.4402644 -0.2194153 -0.6480629 + 3 0.1006977 -0.1403116 0.0158233 0.0368827 -0.0426029 0.2153278 + 7 8 9 10 11 12 + 1 0.4692779 0.0135128 -0.2634893 -0.0758544 0.0922023 0.4380286 + 2 0.0588692 0.0552602 0.3821877 -0.0104169 -0.0281528 0.0406821 + 3 0.1597510 -0.4642320 0.1496946 0.4588960 -0.4572302 0.2133798 + 13 14 15 16 17 + 1 -0.1748605 0.0491308 -0.0375626 0.1331978 -0.4659088 + 2 -0.4430525 0.0139375 0.0247594 0.4444475 -0.1154959 + 3 0.1167168 -0.4957264 0.4809399 -0.1549984 -0.1930082 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3601342 4.4530003 3.4214955 -2.2257265 -4.1659643 -7.0726542 + 2 2.4217658 1.1093519 -1.4455436 2.7687705 2.0116225 -11.6193458 + 3 0.4721411 1.0148631 -0.3295906 -1.7038258 0.1828330 1.9390532 + 7 8 9 10 11 12 + 1 3.8453493 0.4927542 -1.6377204 -0.4978334 1.3478177 3.7444517 + 2 0.9937135 1.1333902 3.5534611 -0.0604993 -0.8013099 -0.1477267 + 3 1.1099233 -3.7446250 1.0591299 5.0277928 -3.6625525 1.5352142 + 13 14 15 16 17 + 1 -0.7044664 0.2122578 -0.9093782 0.4162304 -4.0797475 + 2 -3.9868639 0.0200902 0.6674905 3.8295209 -0.4478880 + 3 0.8680314 -5.1076269 3.8904610 -1.1305511 -1.4206710 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3601342 4.4530003 3.4214955 -2.2257265 -4.1659643 -7.0726542 + 2 2.4217658 1.1093519 -1.4455436 2.7687705 2.0116225 -11.6193458 + 3 0.4721411 1.0148631 -0.3295906 -1.7038258 0.1828330 1.9390532 + 7 8 9 10 11 12 + 1 3.8453493 0.4927542 -1.6377204 -0.4978334 1.3478177 3.7444517 + 2 0.9937135 1.1333902 3.5534611 -0.0604993 -0.8013099 -0.1477267 + 3 1.1099233 -3.7446250 1.0591299 5.0277928 -3.6625525 1.5352142 + 13 14 15 16 17 + 1 -0.7044664 0.2122578 -0.9093782 0.4162304 -4.0797475 + 2 -3.9868639 0.0200902 0.6674905 3.8295209 -0.4478880 + 3 0.8680314 -5.1076269 3.8904610 -1.1305511 -1.4206710 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165628 -0.0264612 0.0436844 -0.0015092 -0.0360783 0.0340062 + 2 0.0672978 -0.0093956 -0.0572250 -0.0433147 0.0453253 0.0705074 + 3 -0.0203747 0.0361905 -0.0039769 -0.0259331 0.0102364 -0.0233214 + 7 8 9 10 11 12 + 1 -0.0817567 -0.0028659 0.0451623 0.0138458 -0.0172148 -0.0769410 + 2 -0.0110336 -0.0112373 -0.0673868 0.0018770 0.0066085 -0.0062859 + 3 -0.0274962 0.0805945 -0.0257045 -0.0877334 0.0795905 -0.0369769 + 13 14 15 16 17 + 1 0.0296118 -0.0076291 0.0076434 -0.0218830 0.0818225 + 2 0.0782186 -0.0012218 -0.0051987 -0.0769707 0.0194354 + 3 -0.0200481 0.0883540 -0.0835669 0.0265870 0.0335790 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000237 -0.0002016 -0.0000687 0.0007933 -0.0002163 -0.0001655 + 2 0.0000117 -0.0000407 0.0000020 0.0001370 -0.0000008 -0.0001750 + 3 0.0000396 -0.0000959 0.0000137 0.0000290 -0.0000003 0.0000460 + 7 8 9 10 11 12 + 1 0.0000109 0.0000079 -0.0000007 -0.0000464 0.0000014 -0.0000059 + 2 -0.0000200 -0.0000001 0.0000002 -0.0000147 0.0000046 -0.0000095 + 3 0.0000080 -0.0000165 0.0000121 0.0000244 -0.0000224 -0.0000100 + 13 14 15 16 17 + 1 -0.0000155 -0.0000598 0.0000098 0.0000013 -0.0000204 + 2 -0.0000100 0.0000142 0.0000434 -0.0000027 0.0000603 + 3 -0.0000157 -0.0000487 0.0000193 -0.0000031 0.0000203 + Max gradient component = 7.933E-04 + RMS gradient = 1.278E-04 + Gradient time: CPU 70.28 s wall 70.34 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.6995012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3976408055 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2019922993 3.79E-05 + 2 -272.2021802830 5.03E-06 + 3 -272.2021804783 4.75E-06 + 4 -272.2021807328 8.25E-07 + 5 -272.2021807589 3.98E-07 + 6 -272.2021807749 2.84E-07 + 7 -272.2021807856 1.49E-07 + 8 -272.2021807937 1.12E-07 + 9 -272.2021807975 1.00E-07 + 10 -272.2021808019 9.56E-08 + 11 -272.2021808115 8.51E-08 + 12 -272.2021808378 4.96E-08 + 13 -272.2021808469 1.79E-08 + 14 -272.2021808477 5.30E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 961.54 s wall 967.59 s + SCF energy in the final basis set = -272.2021808477 + Total energy in the final basis set = -272.2021808477 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.837 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.358 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.973 0.996 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.748 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.510 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.336 4.366 4.380 + 4.402 4.411 4.425 4.444 4.459 4.488 4.501 4.523 + 4.566 4.577 4.630 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.344 + 5.366 5.404 5.407 5.507 5.548 5.563 5.585 5.608 + 5.640 5.650 5.666 5.863 5.914 6.665 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.238 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.826 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.280 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.294 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.677 1.705 1.729 1.760 + 1.838 1.851 1.889 2.112 2.170 2.403 2.411 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.073 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.744 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.292 4.323 4.364 + 4.379 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.523 4.563 4.575 4.623 4.644 4.674 4.698 4.713 + 4.847 5.011 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.444 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.859 5.917 6.613 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680449 -0.004118 + 2 C -0.090005 0.029830 + 3 C -0.636049 0.005521 + 4 C -0.274667 -0.056333 + 5 C -0.664287 0.077343 + 6 O -0.117729 0.890872 + 7 H 0.206793 0.001959 + 8 H 0.225385 0.000002 + 9 H 0.190159 -0.000583 + 10 H 0.277707 0.001847 + 11 H 0.206026 -0.000022 + 12 H 0.197525 -0.001245 + 13 H 0.208286 0.001320 + 14 H 0.300485 0.037487 + 15 H 0.225631 -0.003862 + 16 H 0.206754 0.020700 + 17 H 0.218437 -0.000718 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7363 Y -2.0364 Z 0.2742 + Tot 2.1827 + Quadrupole Moments (Debye-Ang) + XX -40.1502 XY -3.4489 YY -42.8281 + XZ 0.4721 YZ 0.4437 ZZ -39.4100 + Octopole Moments (Debye-Ang^2) + XXX 5.7500 XXY -3.6780 XYY -2.2082 + YYY 0.1970 XXZ -1.1709 XYZ 0.1732 + YYZ 0.0426 XZZ 1.8652 YZZ 1.0302 + ZZZ 0.2049 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1841 XXXY 1.3515 XXYY -150.5068 + XYYY -4.0951 YYYY -334.3594 XXXZ 6.9294 + XXYZ -0.0204 XYYZ 0.9263 YYYZ -0.3159 + XXZZ -99.1164 XYZZ 0.7986 YYZZ -72.6550 + XZZZ -2.1881 YZZZ 1.0275 ZZZZ -88.5629 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2737249 2.6826560 6.2382014 -1.2852301 -6.5611098 -7.3658114 + 2 6.8260079 0.7126628 -5.3530547 1.4418559 5.1586927 -12.4643229 + 3 -0.8987948 3.9041264 -0.5918719 -4.4884176 0.9176515 1.9430390 + 7 8 9 10 11 12 + 1 2.1463003 0.5805655 -0.4630134 0.0585714 1.0102176 2.2116301 + 2 0.8427054 0.8566911 2.1734527 0.0631608 -0.5869235 -0.3001932 + 3 0.6096366 -2.0997397 0.6315202 2.6199782 -2.0477633 0.8616192 + 13 14 15 16 17 + 1 0.0570824 -0.1044378 -0.8887149 -0.2680956 -2.3225366 + 2 -2.2658946 0.0510108 0.5869159 2.2113703 0.0458627 + 3 0.5063491 -2.6516420 2.1311129 -0.6359526 -0.7108512 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2737249 2.6826560 6.2382014 -1.2852301 -6.5611098 -7.3658114 + 2 6.8260079 0.7126628 -5.3530547 1.4418559 5.1586927 -12.4643229 + 3 -0.8987948 3.9041264 -0.5918719 -4.4884176 0.9176515 1.9430390 + 7 8 9 10 11 12 + 1 2.1463003 0.5805655 -0.4630134 0.0585714 1.0102176 2.2116301 + 2 0.8427054 0.8566911 2.1734527 0.0631608 -0.5869235 -0.3001932 + 3 0.6096366 -2.0997397 0.6315202 2.6199782 -2.0477633 0.8616192 + 13 14 15 16 17 + 1 0.0570824 -0.1044378 -0.8887149 -0.2680956 -2.3225366 + 2 -2.2658946 0.0510108 0.5869159 2.2113703 0.0458627 + 3 0.5063491 -2.6516420 2.1311129 -0.6359526 -0.7108512 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5529040 -7.2358821 -9.4753663 3.3256618 10.5937659 14.7241337 + 2 -8.9585461 -1.8836562 6.5606521 -4.6004428 -6.9902267 24.6540772 + 3 0.3471167 -4.8259867 0.9101983 6.1831256 -1.0649939 -4.0738862 + 7 8 9 10 11 12 + 1 -6.3795601 -1.0839009 2.3194203 0.5014846 -2.4329769 -6.3172537 + 2 -1.8841145 -2.0344390 -6.0423244 0.0056633 1.4105675 0.4132946 + 3 -1.8518344 6.2283122 -1.8147643 -8.0206467 6.0883629 -2.5732473 + 13 14 15 16 17 + 1 0.7923522 -0.1365609 1.8289809 -0.2596652 6.7882706 + 2 6.6185390 -0.0853100 -1.2734899 -6.4063286 0.4960844 + 3 -1.4709122 8.1719476 -6.4184074 1.8954539 2.2901620 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977507 0.1253551 -0.2273177 0.1573280 0.1740005 -0.3080266 + 2 -0.3587528 0.0676469 0.2956335 0.4392140 -0.2196822 -0.6471667 + 3 0.1006896 -0.1399770 0.0158048 0.0371187 -0.0427169 0.2151372 + 7 8 9 10 11 12 + 1 0.4693182 0.0135092 -0.2635071 -0.0758923 0.0921912 0.4380359 + 2 0.0588602 0.0552728 0.3822215 -0.0104068 -0.0281999 0.0406987 + 3 0.1597570 -0.4642646 0.1497049 0.4590738 -0.4572563 0.2133835 + 13 14 15 16 17 + 1 -0.1748370 0.0480643 -0.0376326 0.1332046 -0.4660429 + 2 -0.4431067 0.0140247 0.0247577 0.4443210 -0.1153359 + 3 0.1167013 -0.4960776 0.4809061 -0.1550262 -0.1929582 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3604006 4.4547234 3.4208046 -2.1966994 -4.1704396 -7.0842762 + 2 2.4240502 1.1127770 -1.4460040 2.7625451 2.0056105 -11.6127872 + 3 0.4714096 1.0258303 -0.3301141 -1.7057590 0.1796906 1.9389419 + 7 8 9 10 11 12 + 1 3.8457092 0.4926969 -1.6380686 -0.4980572 1.3477795 3.7445263 + 2 0.9935642 1.1337123 3.5540395 -0.0603054 -0.8020527 -0.1475300 + 3 1.1099429 -3.7449171 1.0592558 5.0293680 -3.6629561 1.5352078 + 13 14 15 16 17 + 1 -0.7042267 0.2004621 -0.9102652 0.4164321 -4.0815017 + 2 -3.9877686 0.0215285 0.6670451 3.8276036 -0.4460282 + 3 0.8678906 -5.1127586 3.8899627 -1.1310630 -1.4199324 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3604006 4.4547234 3.4208046 -2.1966994 -4.1704396 -7.0842762 + 2 2.4240502 1.1127770 -1.4460040 2.7625451 2.0056105 -11.6127872 + 3 0.4714096 1.0258303 -0.3301141 -1.7057590 0.1796906 1.9389419 + 7 8 9 10 11 12 + 1 3.8457092 0.4926969 -1.6380686 -0.4980572 1.3477795 3.7445263 + 2 0.9935642 1.1337123 3.5540395 -0.0603054 -0.8020527 -0.1475300 + 3 1.1099429 -3.7449171 1.0592558 5.0293680 -3.6629561 1.5352078 + 13 14 15 16 17 + 1 -0.7042267 0.2004621 -0.9102652 0.4164321 -4.0815017 + 2 -3.9877686 0.0215285 0.6670451 3.8276036 -0.4460282 + 3 0.8678906 -5.1127586 3.8899627 -1.1310630 -1.4199324 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165705 -0.0265223 0.0437164 -0.0019209 -0.0360361 0.0341353 + 2 0.0672860 -0.0094464 -0.0572334 -0.0432108 0.0454123 0.0704060 + 3 -0.0203617 0.0360333 -0.0039641 -0.0259143 0.0102765 -0.0233182 + 7 8 9 10 11 12 + 1 -0.0817605 -0.0028651 0.0451657 0.0138475 -0.0172128 -0.0769396 + 2 -0.0110303 -0.0112402 -0.0673929 0.0018741 0.0066189 -0.0062894 + 3 -0.0274958 0.0805961 -0.0257060 -0.0877520 0.0795923 -0.0369761 + 13 14 15 16 17 + 1 0.0296053 -0.0074121 0.0076572 -0.0218880 0.0818595 + 2 0.0782282 -0.0012433 -0.0051940 -0.0769448 0.0194000 + 3 -0.0200447 0.0884333 -0.0835635 0.0265967 0.0335683 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000413 0.0003302 0.0000383 -0.0008606 0.0001809 0.0001549 + 2 0.0000453 -0.0000159 -0.0000065 -0.0000387 -0.0001935 0.0002066 + 3 0.0000594 0.0000263 0.0000530 0.0001533 -0.0000922 -0.0000863 + 7 8 9 10 11 12 + 1 0.0000071 0.0000057 -0.0000031 -0.0000461 -0.0000015 -0.0000010 + 2 -0.0000150 -0.0000030 -0.0000035 -0.0000140 0.0000102 -0.0000192 + 3 0.0000063 -0.0000131 0.0000105 0.0000213 -0.0000206 -0.0000129 + 13 14 15 16 17 + 1 -0.0000238 0.0001157 0.0000254 -0.0000122 0.0000489 + 2 -0.0000028 0.0000107 0.0000348 0.0000215 -0.0000170 + 3 -0.0000159 -0.0000973 0.0000108 0.0000088 -0.0000114 + Max gradient component = 8.606E-04 + RMS gradient = 1.451E-04 + Gradient time: CPU 70.62 s wall 70.77 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1837490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3979483710 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2026947832 2.89E-05 + 2 -272.2021805819 4.44E-06 + 3 -272.2021806898 4.65E-06 + 4 -272.2021809035 5.97E-07 + 5 -272.2021809145 3.54E-07 + 6 -272.2021809202 1.55E-07 + 7 -272.2021809224 7.45E-08 + 8 -272.2021809237 5.39E-08 + 9 -272.2021809239 4.83E-08 + 10 -272.2021809247 4.63E-08 + 11 -272.2021809264 4.12E-08 + 12 -272.2021809299 3.35E-08 + 13 -272.2021809333 2.21E-08 + 14 -272.2021809344 7.52E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 955.44 s wall 962.95 s + SCF energy in the final basis set = -272.2021809344 + Total energy in the final basis set = -272.2021809344 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.837 -0.780 -0.718 -0.654 -0.574 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.160 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.815 + 1.831 1.859 2.099 2.164 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.484 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.929 3.946 3.961 3.976 3.987 4.003 4.012 4.039 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.699 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.306 5.344 + 5.365 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.866 5.916 6.668 6.811 6.824 + 7.254 7.284 7.568 24.067 24.116 24.181 24.239 24.311 + 49.783 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.508 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.294 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.839 1.851 1.889 2.113 2.171 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.981 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.641 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.856 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.055 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.246 4.292 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.508 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.862 5.920 6.617 6.897 + 6.987 7.256 7.364 7.554 24.066 24.115 24.180 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680091 -0.004109 + 2 C -0.090555 0.030165 + 3 C -0.636229 0.005527 + 4 C -0.274222 -0.056444 + 5 C -0.663812 0.077896 + 6 O -0.117787 0.890183 + 7 H 0.206772 0.001985 + 8 H 0.225390 0.000001 + 9 H 0.190120 -0.000587 + 10 H 0.277705 0.001827 + 11 H 0.206038 -0.000024 + 12 H 0.197502 -0.001251 + 13 H 0.208252 0.001311 + 14 H 0.300116 0.037496 + 15 H 0.225621 -0.003881 + 16 H 0.206817 0.020662 + 17 H 0.218362 -0.000756 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7338 Y -2.0365 Z 0.2733 + Tot 2.1818 + Quadrupole Moments (Debye-Ang) + XX -40.1472 XY -3.4477 YY -42.8254 + XZ 0.4715 YZ 0.4434 ZZ -39.4140 + Octopole Moments (Debye-Ang^2) + XXX 5.7430 XXY -3.6833 XYY -2.2054 + YYY 0.1766 XXZ -1.1697 XYZ 0.1738 + YYZ 0.0397 XZZ 1.8600 YZZ 1.0251 + ZZZ 0.1993 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2336 XXXY 1.3568 XXYY -150.5030 + XYYY -4.1165 YYYY -334.3569 XXXZ 6.9276 + XXYZ -0.0181 XYYZ 0.9234 YYYZ -0.3254 + XXZZ -99.1270 XYZZ 0.7948 YYZZ -72.6566 + XZZZ -2.2001 YZZZ 1.0216 ZZZZ -88.5870 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2723407 2.6776965 6.2378250 -1.2794664 -6.5584789 -7.3686458 + 2 6.8249809 0.7140079 -5.3520166 1.4483596 5.1614481 -12.4765368 + 3 -0.8990434 3.9003502 -0.5920047 -4.4900311 0.9176759 1.9485361 + 7 8 9 10 11 12 + 1 2.1462035 0.5804082 -0.4630769 0.0585495 1.0101734 2.2115875 + 2 0.8426665 0.8565720 2.1732819 0.0632935 -0.5867999 -0.3001335 + 3 0.6096083 -2.0996367 0.6314592 2.6196923 -2.0477246 0.8615990 + 13 14 15 16 17 + 1 0.0571641 -0.1032589 -0.8885604 -0.2678291 -2.3226321 + 2 -2.2658091 0.0522153 0.5870849 2.2112633 0.0461220 + 3 0.5063485 -2.6511412 2.1311227 -0.6359577 -0.7108526 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2723407 2.6776965 6.2378250 -1.2794664 -6.5584789 -7.3686458 + 2 6.8249809 0.7140079 -5.3520166 1.4483596 5.1614481 -12.4765368 + 3 -0.8990434 3.9003502 -0.5920047 -4.4900311 0.9176759 1.9485361 + 7 8 9 10 11 12 + 1 2.1462035 0.5804082 -0.4630769 0.0585495 1.0101734 2.2115875 + 2 0.8426665 0.8565720 2.1732819 0.0632935 -0.5867999 -0.3001335 + 3 0.6096083 -2.0996367 0.6314592 2.6196923 -2.0477246 0.8615990 + 13 14 15 16 17 + 1 0.0571641 -0.1032589 -0.8885604 -0.2678291 -2.3226321 + 2 -2.2658091 0.0522153 0.5870849 2.2112633 0.0461220 + 3 0.5063485 -2.6511412 2.1311227 -0.6359577 -0.7108526 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5507362 -7.2289505 -9.4752389 3.3330402 10.5829669 14.7263915 + 2 -8.9574629 -1.8856128 6.5577839 -4.6019649 -6.9970078 24.6749584 + 3 0.3464140 -4.8156787 0.9105438 6.1881107 -1.0645680 -4.0847855 + 7 8 9 10 11 12 + 1 -6.3793313 -1.0837337 2.3193701 0.5014193 -2.4330443 -6.3168958 + 2 -1.8843717 -2.0338896 -6.0414979 0.0051742 1.4100307 0.4132319 + 3 -1.8518095 6.2280009 -1.8146930 -8.0192968 6.0880866 -2.5732050 + 13 14 15 16 17 + 1 0.7921270 -0.1440650 1.8281001 -0.2585399 6.7871207 + 2 6.6180995 -0.0912448 -1.2741956 -6.4087563 0.4967257 + 3 -1.4709314 8.1666327 -6.4183455 1.8946709 2.2908540 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977112 0.1253130 -0.2272515 0.1563740 0.1745166 -0.3082039 + 2 -0.3586779 0.0676105 0.2956623 0.4395343 -0.2194696 -0.6483437 + 3 0.1007341 -0.1402030 0.0157817 0.0365824 -0.0427771 0.2157349 + 7 8 9 10 11 12 + 1 0.4693127 0.0135096 -0.2635083 -0.0758714 0.0922044 0.4380107 + 2 0.0588765 0.0552431 0.3821824 -0.0103877 -0.0281811 0.0406940 + 3 0.1597587 -0.4642518 0.1497045 0.4589775 -0.4572375 0.2133766 + 13 14 15 16 17 + 1 -0.1748335 0.0485956 -0.0375924 0.1331061 -0.4659705 + 2 -0.4430890 0.0144789 0.0247863 0.4444891 -0.1154085 + 3 0.1167044 -0.4958169 0.4809130 -0.1549792 -0.1930023 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3595006 4.4524670 3.4209808 -2.2081232 -4.1628698 -7.0838333 + 2 2.4238952 1.1132920 -1.4441797 2.7580174 2.0094080 -11.6209279 + 3 0.4723024 1.0193726 -0.3303037 -1.7087472 0.1793196 1.9439766 + 7 8 9 10 11 12 + 1 3.8455828 0.4926883 -1.6379517 -0.4979901 1.3478808 3.7442364 + 2 0.9938386 1.1333090 3.5534189 -0.0599664 -0.8016560 -0.1475234 + 3 1.1099477 -3.7447250 1.0592470 5.0283913 -3.6627364 1.5351910 + 13 14 15 16 17 + 1 -0.7040831 0.2062601 -0.9095713 0.4151718 -4.0803460 + 2 -3.9874306 0.0258264 0.6675535 3.8299558 -0.4468308 + 3 0.8679087 -5.1081240 3.8898835 -1.1303377 -1.4205666 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3595006 4.4524670 3.4209808 -2.2081232 -4.1628698 -7.0838333 + 2 2.4238952 1.1132920 -1.4441797 2.7580174 2.0094080 -11.6209279 + 3 0.4723024 1.0193726 -0.3303037 -1.7087472 0.1793196 1.9439766 + 7 8 9 10 11 12 + 1 3.8455828 0.4926883 -1.6379517 -0.4979901 1.3478808 3.7442364 + 2 0.9938386 1.1333090 3.5534189 -0.0599664 -0.8016560 -0.1475234 + 3 1.1099477 -3.7447250 1.0592470 5.0283913 -3.6627364 1.5351910 + 13 14 15 16 17 + 1 -0.7040831 0.2062601 -0.9095713 0.4151718 -4.0803460 + 2 -3.9874306 0.0258264 0.6675535 3.8299558 -0.4468308 + 3 0.8679087 -5.1081240 3.8898835 -1.1303377 -1.4205666 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165654 -0.0264730 0.0437119 -0.0017684 -0.0361342 0.0341554 + 2 0.0672773 -0.0094351 -0.0572468 -0.0431986 0.0453686 0.0705637 + 3 -0.0203769 0.0361276 -0.0039634 -0.0258575 0.0102852 -0.0233978 + 7 8 9 10 11 12 + 1 -0.0817608 -0.0028651 0.0451659 0.0138469 -0.0172155 -0.0769356 + 2 -0.0110351 -0.0112343 -0.0673858 0.0018705 0.0066146 -0.0062891 + 3 -0.0274965 0.0805963 -0.0257066 -0.0877405 0.0795899 -0.0369761 + 13 14 15 16 17 + 1 0.0296047 -0.0075197 0.0076480 -0.0218645 0.0818386 + 2 0.0782239 -0.0013267 -0.0052010 -0.0769834 0.0194174 + 3 -0.0200449 0.0883617 -0.0835630 0.0265841 0.0335785 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000406 0.0000531 0.0000273 0.0000562 0.0000006 -0.0001361 + 2 0.0000127 -0.0001376 0.0000032 0.0007479 -0.0002528 -0.0002863 + 3 0.0000302 -0.0000313 0.0000537 0.0000574 -0.0000644 0.0000643 + 7 8 9 10 11 12 + 1 0.0000069 0.0000072 -0.0000010 -0.0000458 -0.0000013 0.0000033 + 2 -0.0000252 0.0000002 -0.0000005 -0.0000159 0.0000082 -0.0000201 + 3 0.0000087 -0.0000164 0.0000110 0.0000238 -0.0000221 -0.0000144 + 13 14 15 16 17 + 1 -0.0000209 0.0000122 0.0000240 0.0000444 0.0000107 + 2 -0.0000053 -0.0000509 0.0000280 -0.0000314 0.0000258 + 3 -0.0000147 -0.0000877 0.0000107 -0.0000196 0.0000110 + Max gradient component = 7.479E-04 + RMS gradient = 1.244E-04 + Gradient time: CPU 70.84 s wall 70.90 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1817490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3924882024 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2013564035 3.91E-05 + 2 -272.2021804031 5.52E-06 + 3 -272.2021807382 5.68E-06 + 4 -272.2021810605 8.95E-07 + 5 -272.2021810968 6.41E-07 + 6 -272.2021811170 2.44E-07 + 7 -272.2021811214 9.17E-08 + 8 -272.2021811221 3.42E-08 + 9 -272.2021811221 1.71E-08 + 10 -272.2021811211 1.06E-08 + 11 -272.2021811210 5.10E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 763.06 s wall 767.54 s + SCF energy in the final basis set = -272.2021811210 + Total energy in the final basis set = -272.2021811210 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.550 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.903 + 0.926 0.945 0.973 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.098 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.003 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.510 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.797 3.816 3.867 3.875 3.911 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.297 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.488 4.501 4.523 + 4.566 4.576 4.630 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.200 5.241 5.305 5.343 + 5.367 5.404 5.407 5.507 5.547 5.564 5.585 5.608 + 5.640 5.650 5.666 5.862 5.912 6.663 6.811 6.823 + 7.253 7.283 7.567 24.067 24.116 24.181 24.238 24.310 + 49.781 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.095 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.460 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.112 2.169 2.403 2.411 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.997 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.670 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.946 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.575 4.624 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.183 5.235 5.289 5.332 + 5.355 5.386 5.411 5.444 5.507 5.550 5.577 5.593 + 5.609 5.640 5.651 5.667 5.858 5.916 6.612 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.781 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680468 -0.004108 + 2 C -0.090601 0.029857 + 3 C -0.635789 0.005494 + 4 C -0.273954 -0.056108 + 5 C -0.664709 0.076481 + 6 O -0.117409 0.891615 + 7 H 0.206778 0.001974 + 8 H 0.225390 0.000004 + 9 H 0.190167 -0.000583 + 10 H 0.277721 0.001828 + 11 H 0.205999 -0.000021 + 12 H 0.197535 -0.001240 + 13 H 0.208257 0.001343 + 14 H 0.300335 0.037296 + 15 H 0.225603 -0.003827 + 16 H 0.206754 0.020676 + 17 H 0.218391 -0.000682 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7355 Y -2.0350 Z 0.2737 + Tot 2.1811 + Quadrupole Moments (Debye-Ang) + XX -40.1468 XY -3.4476 YY -42.8287 + XZ 0.4716 YZ 0.4427 ZZ -39.4121 + Octopole Moments (Debye-Ang^2) + XXX 5.7381 XXY -3.6627 XYY -2.2129 + YYY 0.2135 XXZ -1.1721 XYZ 0.1725 + YYZ 0.0401 XZZ 1.8586 YZZ 1.0351 + ZZZ 0.2044 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2048 XXXY 1.3663 XXYY -150.5130 + XYYY -4.0930 YYYY -334.3581 XXXZ 6.9250 + XXYZ -0.0208 XYYZ 0.9219 YYYZ -0.3171 + XXZZ -99.1256 XYZZ 0.7984 YYZZ -72.6551 + XZZZ -2.1960 YZZZ 1.0334 ZZZZ -88.5718 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2741484 2.6800939 6.2365472 -1.2851376 -6.5659913 -7.3576445 + 2 6.8252256 0.7089152 -5.3528134 1.4410461 5.1634425 -12.4631202 + 3 -0.8988192 3.9015212 -0.5921708 -4.4867612 0.9205988 1.9410191 + 7 8 9 10 11 12 + 1 2.1463031 0.5806267 -0.4629038 0.0586153 1.0100339 2.2115366 + 2 0.8426445 0.8565916 2.1734505 0.0629622 -0.5869075 -0.3002019 + 3 0.6096290 -2.0997307 0.6315376 2.6197891 -2.0476809 0.8615865 + 13 14 15 16 17 + 1 0.0569252 -0.1032293 -0.8888138 -0.2681536 -2.3229563 + 2 -2.2657411 0.0497765 0.5870001 2.2118022 0.0459271 + 3 0.5062744 -2.6514532 2.1314562 -0.6359414 -0.7108545 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2741484 2.6800939 6.2365472 -1.2851376 -6.5659913 -7.3576445 + 2 6.8252256 0.7089152 -5.3528134 1.4410461 5.1634425 -12.4631202 + 3 -0.8988192 3.9015212 -0.5921708 -4.4867612 0.9205988 1.9410191 + 7 8 9 10 11 12 + 1 2.1463031 0.5806267 -0.4629038 0.0586153 1.0100339 2.2115366 + 2 0.8426445 0.8565916 2.1734505 0.0629622 -0.5869075 -0.3002019 + 3 0.6096290 -2.0997307 0.6315376 2.6197891 -2.0476809 0.8615865 + 13 14 15 16 17 + 1 0.0569252 -0.1032293 -0.8888138 -0.2681536 -2.3229563 + 2 -2.2657411 0.0497765 0.5870001 2.2118022 0.0459271 + 3 0.5062744 -2.6514532 2.1314562 -0.6359414 -0.7108545 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5539448 -7.2341189 -9.4744329 3.3455800 10.6015659 14.7037679 + 2 -8.9555513 -1.8756780 6.5618576 -4.6116319 -6.9969317 24.6511584 + 3 0.3473542 -4.8189658 0.9097617 6.1765499 -1.0716240 -4.0667629 + 7 8 9 10 11 12 + 1 -6.3792909 -1.0840289 2.3190652 0.5012569 -2.4327169 -6.3173961 + 2 -1.8839060 -2.0344343 -6.0423669 0.0064168 1.4101866 0.4135267 + 3 -1.8518017 6.2281810 -1.8146539 -8.0197839 6.0880808 -2.5732416 + 13 14 15 16 17 + 1 0.7929129 -0.1443173 1.8288584 -0.2607822 6.7880217 + 2 6.6177861 -0.0778874 -1.2734691 -6.4062523 0.4971768 + 3 -1.4709697 8.1712153 -6.4193375 1.8957075 2.2902906 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977288 0.1254194 -0.2271939 0.1554416 0.1738609 -0.3069239 + 2 -0.3588409 0.0674521 0.2955106 0.4399422 -0.2196285 -0.6468844 + 3 0.1006525 -0.1400789 0.0158436 0.0374020 -0.0425356 0.2147376 + 7 8 9 10 11 12 + 1 0.4692831 0.0135124 -0.2634881 -0.0758746 0.0921883 0.4380535 + 2 0.0588521 0.0552897 0.3822266 -0.0104360 -0.0281722 0.0406867 + 3 0.1597497 -0.4642445 0.1496949 0.4589918 -0.4572484 0.2133871 + 13 14 15 16 17 + 1 -0.1748634 0.0486025 -0.0376037 0.1332962 -0.4659814 + 2 -0.4430703 0.0134858 0.0247307 0.4442786 -0.1154231 + 3 0.1167135 -0.4959871 0.4809330 -0.1550466 -0.1929645 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3610159 4.4551890 3.4213331 -2.2143409 -4.1734915 -7.0730618 + 2 2.4219041 1.1087981 -1.4473503 2.7733225 2.0078077 -11.6111876 + 3 0.4712413 1.0213874 -0.3294443 -1.7010747 0.1833054 1.9341439 + 7 8 9 10 11 12 + 1 3.8454721 0.4927619 -1.6378383 -0.4978904 1.3477079 3.7447408 + 2 0.9934285 1.1337929 3.5540809 -0.0608364 -0.8017133 -0.1477340 + 3 1.1099242 -3.7448134 1.0591368 5.0287698 -3.6627653 1.5352366 + 13 14 15 16 17 + 1 -0.7046054 0.2065086 -0.9100824 0.4174907 -4.0809093 + 2 -3.9872050 0.0158393 0.6669801 3.8271539 -0.4470815 + 3 0.8680128 -5.1122591 3.8905350 -1.1312938 -1.4200427 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3610159 4.4551890 3.4213331 -2.2143409 -4.1734915 -7.0730618 + 2 2.4219041 1.1087981 -1.4473503 2.7733225 2.0078077 -11.6111876 + 3 0.4712413 1.0213874 -0.3294443 -1.7010747 0.1833054 1.9341439 + 7 8 9 10 11 12 + 1 3.8454721 0.4927619 -1.6378383 -0.4978904 1.3477079 3.7447408 + 2 0.9934285 1.1337929 3.5540809 -0.0608364 -0.8017133 -0.1477340 + 3 1.1099242 -3.7448134 1.0591368 5.0287698 -3.6627653 1.5352366 + 13 14 15 16 17 + 1 -0.7046054 0.2065086 -0.9100824 0.4174907 -4.0809093 + 2 -3.9872050 0.0158393 0.6669801 3.8271539 -0.4470815 + 3 0.8680128 -5.1122591 3.8905350 -1.1312938 -1.4200427 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165681 -0.0265099 0.0436887 -0.0016611 -0.0359808 0.0339858 + 2 0.0673068 -0.0094063 -0.0572120 -0.0433274 0.0453693 0.0703497 + 3 -0.0203594 0.0360951 -0.0039770 -0.0259861 0.0102262 -0.0232437 + 7 8 9 10 11 12 + 1 -0.0817562 -0.0028658 0.0451621 0.0138462 -0.0172120 -0.0769449 + 2 -0.0110286 -0.0112432 -0.0673938 0.0018805 0.0066130 -0.0062861 + 3 -0.0274956 0.0805943 -0.0257037 -0.0877448 0.0795927 -0.0369770 + 13 14 15 16 17 + 1 0.0296123 -0.0075222 0.0076527 -0.0219065 0.0818434 + 2 0.0782230 -0.0011391 -0.0051916 -0.0769320 0.0194179 + 3 -0.0200478 0.0884255 -0.0835674 0.0265999 0.0335689 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000589 0.0000734 -0.0000579 -0.0001180 -0.0000369 0.0001235 + 2 0.0000443 0.0000812 -0.0000074 -0.0006485 0.0000593 0.0003161 + 3 0.0000694 -0.0000409 0.0000132 0.0001299 -0.0000293 -0.0001061 + 7 8 9 10 11 12 + 1 0.0000111 0.0000064 -0.0000029 -0.0000466 0.0000012 -0.0000102 + 2 -0.0000095 -0.0000034 -0.0000027 -0.0000128 0.0000067 -0.0000086 + 3 0.0000055 -0.0000133 0.0000117 0.0000220 -0.0000209 -0.0000084 + 13 14 15 16 17 + 1 -0.0000185 0.0000424 0.0000113 -0.0000553 0.0000180 + 2 -0.0000074 0.0000751 0.0000501 0.0000504 0.0000172 + 3 -0.0000168 -0.0000587 0.0000193 0.0000257 -0.0000021 + Max gradient component = 6.485E-04 + RMS gradient = 1.117E-04 + Gradient time: CPU 70.09 s wall 70.12 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3261561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3867268072 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2026956613 2.39E-05 + 2 -272.2021802919 3.11E-06 + 3 -272.2021804679 2.25E-06 + 4 -272.2021805305 5.81E-07 + 5 -272.2021805457 3.80E-07 + 6 -272.2021805559 1.86E-07 + 7 -272.2021805623 1.41E-07 + 8 -272.2021805682 1.18E-07 + 9 -272.2021805727 1.10E-07 + 10 -272.2021805804 1.02E-07 + 11 -272.2021805963 8.83E-08 + 12 -272.2021806175 6.29E-08 + 13 -272.2021806321 2.44E-08 + 14 -272.2021806328 5.81E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 958.16 s wall 967.10 s + SCF energy in the final basis set = -272.2021806328 + Total energy in the final basis set = -272.2021806328 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.837 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.279 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.098 2.163 2.403 2.404 2.417 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.786 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.484 3.510 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.766 3.777 3.797 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.002 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.297 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.200 5.241 5.305 5.343 + 5.365 5.404 5.407 5.509 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.913 6.665 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.310 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.543 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.487 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.112 2.170 2.403 2.411 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.641 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.183 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.508 5.550 5.578 5.593 + 5.609 5.641 5.651 5.667 5.859 5.917 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680426 -0.004058 + 2 C -0.090867 0.030106 + 3 C -0.635961 0.005510 + 4 C -0.274199 -0.056141 + 5 C -0.664471 0.077318 + 6 O -0.117586 0.891003 + 7 H 0.206768 0.001994 + 8 H 0.225381 0.000010 + 9 H 0.190162 -0.000589 + 10 H 0.277892 0.001801 + 11 H 0.206017 -0.000026 + 12 H 0.197514 -0.001253 + 13 H 0.208240 0.001341 + 14 H 0.300717 0.036848 + 15 H 0.225730 -0.003856 + 16 H 0.206740 0.020719 + 17 H 0.218349 -0.000728 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7359 Y -2.0361 Z 0.2741 + Tot 2.1823 + Quadrupole Moments (Debye-Ang) + XX -40.1472 XY -3.4488 YY -42.8276 + XZ 0.4733 YZ 0.4430 ZZ -39.4113 + Octopole Moments (Debye-Ang^2) + XXX 5.7426 XXY -3.6716 XYY -2.2136 + YYY 0.1949 XXZ -1.1742 XYZ 0.1749 + YYZ 0.0296 XZZ 1.8567 YZZ 1.0268 + ZZZ 0.1897 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2268 XXXY 1.3713 XXYY -150.5168 + XYYY -4.1118 YYYY -334.3656 XXXZ 6.9166 + XXYZ -0.0129 XYYZ 0.9131 YYYZ -0.3344 + XXZZ -99.1283 XYZZ 0.7909 YYZZ -72.6595 + XZZZ -2.2054 YZZZ 1.0282 ZZZZ -88.5760 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2731075 2.6757108 6.2369702 -1.2822940 -6.5607457 -7.3614034 + 2 6.8249912 0.7108773 -5.3523322 1.4430592 5.1609839 -12.4660628 + 3 -0.8983284 3.9021446 -0.5914715 -4.4949440 0.9212537 1.9487996 + 7 8 9 10 11 12 + 1 2.1462353 0.5805734 -0.4630122 0.0583452 1.0101642 2.2115356 + 2 0.8426452 0.8566288 2.1733270 0.0630795 -0.5868756 -0.3001615 + 3 0.6096545 -2.0996257 0.6315596 2.6195643 -2.0476427 0.8616265 + 13 14 15 16 17 + 1 0.0570069 -0.1028985 -0.8885106 -0.2679881 -2.3227965 + 2 -2.2657381 0.0511524 0.5868759 2.2115243 0.0460255 + 3 0.5063833 -2.6537149 2.1312191 -0.6357846 -0.7106933 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2731075 2.6757108 6.2369702 -1.2822940 -6.5607457 -7.3614034 + 2 6.8249912 0.7108773 -5.3523322 1.4430592 5.1609839 -12.4660628 + 3 -0.8983284 3.9021446 -0.5914715 -4.4949440 0.9212537 1.9487996 + 7 8 9 10 11 12 + 1 2.1462353 0.5805734 -0.4630122 0.0583452 1.0101642 2.2115356 + 2 0.8426452 0.8566288 2.1733270 0.0630795 -0.5868756 -0.3001615 + 3 0.6096545 -2.0996257 0.6315596 2.6195643 -2.0476427 0.8616265 + 13 14 15 16 17 + 1 0.0570069 -0.1028985 -0.8885106 -0.2679881 -2.3227965 + 2 -2.2657381 0.0511524 0.5868759 2.2115243 0.0460255 + 3 0.5063833 -2.6537149 2.1312191 -0.6357846 -0.7106933 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5532267 -7.2249888 -9.4738739 3.3385089 10.5898720 14.7134631 + 2 -8.9556769 -1.8791486 6.5588802 -4.6029961 -6.9954531 24.6564787 + 3 0.3454830 -4.8232123 0.9085132 6.2033608 -1.0736557 -4.0856034 + 7 8 9 10 11 12 + 1 -6.3791326 -1.0838533 2.3193318 0.4999889 -2.4328431 -6.3168916 + 2 -1.8840887 -2.0343079 -6.0419272 0.0055780 1.4102089 0.4132435 + 3 -1.8517921 6.2279237 -1.8148081 -8.0204497 6.0880626 -2.5732031 + 13 14 15 16 17 + 1 0.7925581 -0.1450894 1.8291400 -0.2598554 6.7868920 + 2 6.6179384 -0.0842175 -1.2746936 -6.4073533 0.4975352 + 3 -1.4710746 8.1756763 -6.4194315 1.8942681 2.2899428 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976601 0.1251674 -0.2272368 0.1558247 0.1742121 -0.3074907 + 2 -0.3588085 0.0674086 0.2956412 0.4395075 -0.2195801 -0.6473064 + 3 0.1006999 -0.1398967 0.0158353 0.0365137 -0.0424888 0.2157242 + 7 8 9 10 11 12 + 1 0.4692864 0.0135055 -0.2635000 -0.0757728 0.0921950 0.4380179 + 2 0.0588600 0.0552757 0.3822122 -0.0103913 -0.0281812 0.0406993 + 3 0.1597485 -0.4642474 0.1497006 0.4590709 -0.4572543 0.2133759 + 13 14 15 16 17 + 1 -0.1748503 0.0486845 -0.0376586 0.1332120 -0.4659363 + 2 -0.4430878 0.0139980 0.0248271 0.4443751 -0.1154495 + 3 0.1167120 -0.4965203 0.4809568 -0.1549736 -0.1929567 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3612442 4.4505314 3.4204286 -2.2104119 -4.1672359 -7.0785961 + 2 2.4222197 1.1102285 -1.4449509 2.7636812 2.0085120 -11.6133957 + 3 0.4725647 1.0246902 -0.3288655 -1.7180551 0.1845111 1.9443281 + 7 8 9 10 11 12 + 1 3.8453793 0.4926483 -1.6379871 -0.4964891 1.3476980 3.7442757 + 2 0.9935992 1.1336438 3.5537770 -0.0601625 -0.8017607 -0.1475079 + 3 1.1098926 -3.7446565 1.0592649 5.0295618 -3.6627768 1.5351649 + 13 14 15 16 17 + 1 -0.7043426 0.2069242 -0.9105792 0.4165042 -4.0799919 + 2 -3.9873447 0.0203238 0.6682028 3.8284305 -0.4474961 + 3 0.8680110 -5.1145192 3.8908313 -1.1300960 -1.4198515 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3612442 4.4505314 3.4204286 -2.2104119 -4.1672359 -7.0785961 + 2 2.4222197 1.1102285 -1.4449509 2.7636812 2.0085120 -11.6133957 + 3 0.4725647 1.0246902 -0.3288655 -1.7180551 0.1845111 1.9443281 + 7 8 9 10 11 12 + 1 3.8453793 0.4926483 -1.6379871 -0.4964891 1.3476980 3.7442757 + 2 0.9935992 1.1336438 3.5537770 -0.0601625 -0.8017607 -0.1475079 + 3 1.1098926 -3.7446565 1.0592649 5.0295618 -3.6627768 1.5351649 + 13 14 15 16 17 + 1 -0.7043426 0.2069242 -0.9105792 0.4165042 -4.0799919 + 2 -3.9873447 0.0203238 0.6682028 3.8284305 -0.4474961 + 3 0.8680110 -5.1145192 3.8908313 -1.1300960 -1.4198515 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165539 -0.0264371 0.0437085 -0.0017232 -0.0360723 0.0340713 + 2 0.0673033 -0.0094062 -0.0572385 -0.0432372 0.0453737 0.0704197 + 3 -0.0203701 0.0360672 -0.0039751 -0.0258502 0.0102212 -0.0233759 + 7 8 9 10 11 12 + 1 -0.0817562 -0.0028635 0.0451646 0.0138224 -0.0172120 -0.0769369 + 2 -0.0110311 -0.0112398 -0.0673914 0.0018714 0.0066144 -0.0062898 + 3 -0.0274950 0.0805937 -0.0257056 -0.0877604 0.0795923 -0.0369754 + 13 14 15 16 17 + 1 0.0296093 -0.0075357 0.0076653 -0.0218888 0.0818304 + 2 0.0782241 -0.0012308 -0.0052142 -0.0769550 0.0194275 + 3 -0.0200466 0.0885047 -0.0835758 0.0265828 0.0335683 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000188 -0.0000162 -0.0000035 -0.0000955 0.0000303 0.0000442 + 2 0.0000289 -0.0000404 -0.0000001 0.0000145 -0.0001636 0.0001336 + 3 0.0000491 -0.0002070 0.0000363 0.0010252 -0.0001585 -0.0001276 + 7 8 9 10 11 12 + 1 0.0000122 0.0000104 -0.0000030 -0.0001053 0.0000021 0.0000007 + 2 -0.0000154 0.0000006 -0.0000024 -0.0000249 0.0000058 -0.0000163 + 3 0.0000085 -0.0000122 0.0000114 -0.0000130 -0.0000190 -0.0000112 + 13 14 15 16 17 + 1 -0.0000186 0.0000850 0.0000569 -0.0000161 -0.0000023 + 2 -0.0000081 0.0000259 -0.0000020 0.0000216 0.0000424 + 3 -0.0000148 -0.0005734 -0.0000001 -0.0000034 0.0000096 + Max gradient component = 1.025E-03 + RMS gradient = 1.747E-04 + Gradient time: CPU 71.65 s wall 71.53 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3241561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.4036904488 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2019821149 3.09E-05 + 2 -272.2021801440 5.01E-06 + 3 -272.2021805113 3.31E-06 + 4 -272.2021806438 1.07E-06 + 5 -272.2021806691 4.29E-07 + 6 -272.2021806884 2.77E-07 + 7 -272.2021807058 2.43E-07 + 8 -272.2021807274 2.32E-07 + 9 -272.2021807588 2.13E-07 + 10 -272.2021808086 1.93E-07 + 11 -272.2021808996 1.43E-07 + 12 -272.2021809730 7.27E-08 + 13 -272.2021809871 2.19E-08 + 14 -272.2021809879 8.00E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 970.75 s wall 977.43 s + SCF energy in the final basis set = -272.2021809879 + Total energy in the final basis set = -272.2021809879 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.653 -0.574 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.485 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.544 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.706 3.710 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.336 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.488 4.501 4.523 + 4.566 4.576 4.630 4.647 4.679 4.700 4.722 4.846 + 4.978 4.996 5.054 5.175 5.201 5.241 5.305 5.344 + 5.367 5.404 5.407 5.507 5.548 5.563 5.585 5.608 + 5.640 5.650 5.666 5.864 5.915 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.648 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.280 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.513 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.729 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.781 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.981 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.202 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.771 3.794 3.812 3.856 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.234 4.246 4.292 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.289 5.332 + 5.355 5.387 5.411 5.444 5.507 5.550 5.577 5.594 + 5.609 5.640 5.651 5.667 5.860 5.919 6.615 6.897 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680132 -0.004158 + 2 C -0.090298 0.029921 + 3 C -0.636053 0.005510 + 4 C -0.273970 -0.056412 + 5 C -0.664051 0.077053 + 6 O -0.117609 0.890798 + 7 H 0.206783 0.001965 + 8 H 0.225400 -0.000005 + 9 H 0.190126 -0.000581 + 10 H 0.277535 0.001854 + 11 H 0.206020 -0.000019 + 12 H 0.197522 -0.001239 + 13 H 0.208269 0.001312 + 14 H 0.299730 0.037940 + 15 H 0.225493 -0.003851 + 16 H 0.206830 0.020620 + 17 H 0.218403 -0.000709 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7335 Y -2.0354 Z 0.2729 + Tot 2.1806 + Quadrupole Moments (Debye-Ang) + XX -40.1466 XY -3.4465 YY -42.8265 + XZ 0.4699 YZ 0.4431 ZZ -39.4148 + Octopole Moments (Debye-Ang^2) + XXX 5.7384 XXY -3.6742 XYY -2.2049 + YYY 0.1952 XXZ -1.1675 XYZ 0.1713 + YYZ 0.0501 XZZ 1.8618 YZZ 1.0334 + ZZZ 0.2140 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2112 XXXY 1.3523 XXYY -150.4992 + XYYY -4.0975 YYYY -334.3496 XXXZ 6.9362 + XXYZ -0.0258 XYYZ 0.9322 YYYZ -0.3083 + XXZZ -99.1244 XYZZ 0.8023 YYZZ -72.6523 + XZZZ -2.1907 YZZZ 1.0268 ZZZZ -88.5829 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2733804 2.6820834 6.2374016 -1.2823369 -6.5637176 -7.3648711 + 2 6.8252154 0.7120483 -5.3524983 1.4463290 5.1639069 -12.4735799 + 3 -0.8995345 3.8997241 -0.5927043 -4.4818128 0.9170155 1.9407385 + 7 8 9 10 11 12 + 1 2.1462713 0.5804615 -0.4629686 0.0588199 1.0100432 2.2115885 + 2 0.8426659 0.8565348 2.1734054 0.0631763 -0.5868319 -0.3001739 + 3 0.6095827 -2.0997416 0.6314370 2.6199174 -2.0477628 0.8615590 + 13 14 15 16 17 + 1 0.0570822 -0.1035881 -0.8888637 -0.2679942 -2.3227918 + 2 -2.2658122 0.0508404 0.5872095 2.2115406 0.0460237 + 3 0.5062396 -2.6488892 2.1313597 -0.6361145 -0.7110138 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2733804 2.6820834 6.2374016 -1.2823369 -6.5637176 -7.3648711 + 2 6.8252154 0.7120483 -5.3524983 1.4463290 5.1639069 -12.4735799 + 3 -0.8995345 3.8997241 -0.5927043 -4.4818128 0.9170155 1.9407385 + 7 8 9 10 11 12 + 1 2.1462713 0.5804615 -0.4629686 0.0588199 1.0100432 2.2115885 + 2 0.8426659 0.8565348 2.1734054 0.0631763 -0.5868319 -0.3001739 + 3 0.6095827 -2.0997416 0.6314370 2.6199174 -2.0477628 0.8615590 + 13 14 15 16 17 + 1 0.0570822 -0.1035881 -0.8888637 -0.2679942 -2.3227918 + 2 -2.2658122 0.0508404 0.5872095 2.2115406 0.0460237 + 3 0.5062396 -2.6488892 2.1313597 -0.6361145 -0.7110138 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5514673 -7.2381140 -9.4757788 3.3400829 10.5946923 14.7167122 + 2 -8.9573531 -1.8821825 6.5607799 -4.6105398 -6.9984917 24.6696220 + 3 0.3482891 -4.8113901 0.9117701 6.1611452 -1.0624945 -4.0658698 + 7 8 9 10 11 12 + 1 -6.3794921 -1.0839092 2.3191041 0.5026933 -2.4329231 -6.3174008 + 2 -1.8841947 -2.0340158 -6.0419374 0.0060184 1.4100029 0.4135145 + 3 -1.8518160 6.2282592 -1.8145402 -8.0186303 6.0881083 -2.5732402 + 13 14 15 16 17 + 1 0.7924854 -0.1432709 1.8278124 -0.2594717 6.7882452 + 2 6.6179441 -0.0849116 -1.2729703 -6.4076533 0.4963684 + 3 -1.4708280 8.1621854 -6.4182510 1.8961029 2.2911998 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977793 0.1255643 -0.2272095 0.1559956 0.1741627 -0.3076385 + 2 -0.3587096 0.0676549 0.2955303 0.4399679 -0.2195173 -0.6479218 + 3 0.1006866 -0.1403885 0.0157911 0.0374787 -0.0428261 0.2147447 + 7 8 9 10 11 12 + 1 0.4693097 0.0135165 -0.2634964 -0.0759736 0.0921980 0.4380464 + 2 0.0588691 0.0552571 0.3821969 -0.0104327 -0.0281716 0.0406815 + 3 0.1597597 -0.4642490 0.1496989 0.4588986 -0.4572317 0.2133875 + 13 14 15 16 17 + 1 -0.1748469 0.0485125 -0.0375369 0.1331905 -0.4660151 + 2 -0.4430712 0.0139667 0.0246898 0.4443922 -0.1153820 + 3 0.1167061 -0.4952840 0.4808888 -0.1550516 -0.1930099 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3592857 4.4571558 3.4218674 -2.2120061 -4.1691601 -7.0783276 + 2 2.4235948 1.1118985 -1.4465963 2.7676157 2.0087072 -11.6187159 + 3 0.4709752 1.0160339 -0.3308609 -1.6916496 0.1780787 1.9337365 + 7 8 9 10 11 12 + 1 3.8456779 0.4928019 -1.6378033 -0.4993976 1.3478953 3.7447020 + 2 0.9936731 1.1334579 3.5537225 -0.0606455 -0.8016034 -0.1477489 + 3 1.1099763 -3.7448829 1.0591204 5.0275981 -3.6627283 1.5352596 + 13 14 15 16 17 + 1 -0.7043492 0.2058231 -0.9090687 0.4161626 -4.0812590 + 2 -3.9872880 0.0213378 0.6663296 3.8286782 -0.4464173 + 3 0.8679118 -5.1058716 3.8895873 -1.1315286 -1.4207559 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3592857 4.4571558 3.4218674 -2.2120061 -4.1691601 -7.0783276 + 2 2.4235948 1.1118985 -1.4465963 2.7676157 2.0087072 -11.6187159 + 3 0.4709752 1.0160339 -0.3308609 -1.6916496 0.1780787 1.9337365 + 7 8 9 10 11 12 + 1 3.8456779 0.4928019 -1.6378033 -0.4993976 1.3478953 3.7447020 + 2 0.9936731 1.1334579 3.5537225 -0.0606455 -0.8016034 -0.1477489 + 3 1.1099763 -3.7448829 1.0591204 5.0275981 -3.6627283 1.5352596 + 13 14 15 16 17 + 1 -0.7043492 0.2058231 -0.9090687 0.4161626 -4.0812590 + 2 -3.9872880 0.0213378 0.6663296 3.8286782 -0.4464173 + 3 0.8679118 -5.1058716 3.8895873 -1.1315286 -1.4207559 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165795 -0.0265462 0.0436924 -0.0017067 -0.0360421 0.0340702 + 2 0.0672806 -0.0094357 -0.0572199 -0.0432879 0.0453642 0.0704934 + 3 -0.0203662 0.0361561 -0.0039656 -0.0259962 0.0102907 -0.0232647 + 7 8 9 10 11 12 + 1 -0.0817609 -0.0028674 0.0451634 0.0138708 -0.0172156 -0.0769436 + 2 -0.0110328 -0.0112378 -0.0673882 0.0018797 0.0066131 -0.0062854 + 3 -0.0274970 0.0805968 -0.0257048 -0.0877250 0.0795904 -0.0369776 + 13 14 15 16 17 + 1 0.0296078 -0.0075060 0.0076353 -0.0218822 0.0818516 + 2 0.0782227 -0.0012350 -0.0051785 -0.0769603 0.0194079 + 3 -0.0200462 0.0882836 -0.0835545 0.0266011 0.0335792 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000010 0.0001433 -0.0000270 0.0000289 -0.0000648 -0.0000549 + 2 0.0000281 -0.0000166 -0.0000044 0.0000848 -0.0000308 -0.0001022 + 3 0.0000502 0.0001354 0.0000305 -0.0008348 0.0000643 0.0000852 + 7 8 9 10 11 12 + 1 0.0000059 0.0000032 -0.0000009 0.0000129 -0.0000022 -0.0000076 + 2 -0.0000194 -0.0000037 -0.0000009 -0.0000038 0.0000091 -0.0000123 + 3 0.0000057 -0.0000175 0.0000113 0.0000588 -0.0000240 -0.0000116 + 13 14 15 16 17 + 1 -0.0000207 -0.0000293 -0.0000217 0.0000049 0.0000309 + 2 -0.0000047 -0.0000017 0.0000802 -0.0000026 0.0000007 + 3 -0.0000167 0.0004243 0.0000302 0.0000093 -0.0000006 + Max gradient component = 8.348E-04 + RMS gradient = 1.383E-04 + Gradient time: CPU 73.98 s wall 73.92 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7676699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3828158302 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2024891093 2.22E-05 + 2 -272.2021805740 3.20E-06 + 3 -272.2021807240 1.93E-06 + 4 -272.2021807697 6.45E-07 + 5 -272.2021807783 2.25E-07 + 6 -272.2021807839 1.52E-07 + 7 -272.2021807876 1.19E-07 + 8 -272.2021807921 1.09E-07 + 9 -272.2021807974 9.92E-08 + 10 -272.2021808030 9.38E-08 + 11 -272.2021808185 7.71E-08 + 12 -272.2021808399 4.35E-08 + 13 -272.2021808463 1.49E-08 + 14 -272.2021808461 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 949.80 s wall 956.39 s + SCF energy in the final basis set = -272.2021808461 + Total energy in the final basis set = -272.2021808461 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.837 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.483 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.098 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.226 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.510 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.672 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.876 3.910 + 3.929 3.946 3.961 3.977 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.380 + 4.402 4.411 4.425 4.444 4.459 4.488 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.507 5.548 5.563 5.585 5.609 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.117 24.181 24.238 24.310 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.112 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.575 2.594 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.981 2.996 3.008 3.015 + 3.041 3.073 3.125 3.146 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.457 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.670 3.692 3.707 + 3.729 3.744 3.763 3.772 3.794 3.812 3.856 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.292 4.323 4.364 + 4.379 4.401 4.408 4.416 4.441 4.458 4.478 4.500 + 4.522 4.563 4.576 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.594 + 5.609 5.641 5.651 5.668 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.116 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680245 -0.004106 + 2 C -0.090632 0.029966 + 3 C -0.635863 0.005517 + 4 C -0.274188 -0.056343 + 5 C -0.663805 0.077482 + 6 O -0.117771 0.890701 + 7 H 0.206748 0.001976 + 8 H 0.225400 0.000003 + 9 H 0.190104 -0.000585 + 10 H 0.277648 0.001833 + 11 H 0.206013 -0.000023 + 12 H 0.197520 -0.001247 + 13 H 0.208264 0.001323 + 14 H 0.300192 0.037432 + 15 H 0.225519 -0.003869 + 16 H 0.206599 0.020665 + 17 H 0.218498 -0.000725 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7345 Y -2.0363 Z 0.2737 + Tot 2.1820 + Quadrupole Moments (Debye-Ang) + XX -40.1444 XY -3.4486 YY -42.8291 + XZ 0.4728 YZ 0.4435 ZZ -39.4123 + Octopole Moments (Debye-Ang^2) + XXX 5.7357 XXY -3.6726 XYY -2.2186 + YYY 0.1969 XXZ -1.1660 XYZ 0.1729 + YYZ 0.0395 XZZ 1.8557 YZZ 1.0296 + ZZZ 0.2016 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2715 XXXY 1.3694 XXYY -150.5330 + XYYY -4.0870 YYYY -334.3743 XXXZ 6.9449 + XXYZ -0.0224 XYYZ 0.9237 YYYZ -0.3192 + XXZZ -99.1399 XYZZ 0.8003 YYZZ -72.6565 + XZZZ -2.1939 YZZZ 1.0287 ZZZZ -88.5768 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2725849 2.6778991 6.2369732 -1.2834359 -6.5603041 -7.3622041 + 2 6.8249191 0.7119852 -5.3521959 1.4484500 5.1590558 -12.4691069 + 3 -0.8988735 3.9007720 -0.5920749 -4.4869052 0.9182961 1.9447852 + 7 8 9 10 11 12 + 1 2.1462066 0.5804528 -0.4630843 0.0584991 1.0100789 2.2115377 + 2 0.8426439 0.8565597 2.1732685 0.0631864 -0.5868281 -0.3001509 + 3 0.6096150 -2.0996386 0.6314842 2.6196434 -2.0476870 0.8615892 + 13 14 15 16 17 + 1 0.0570324 -0.1032238 -0.8874300 -0.2670182 -2.3245644 + 2 -2.2657401 0.0511206 0.5870509 2.2105644 0.0452172 + 3 0.5063094 -2.6511099 2.1315634 -0.6355781 -0.7121908 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2725849 2.6778991 6.2369732 -1.2834359 -6.5603041 -7.3622041 + 2 6.8249191 0.7119852 -5.3521959 1.4484500 5.1590558 -12.4691069 + 3 -0.8988735 3.9007720 -0.5920749 -4.4869052 0.9182961 1.9447852 + 7 8 9 10 11 12 + 1 2.1462066 0.5804528 -0.4630843 0.0584991 1.0100789 2.2115377 + 2 0.8426439 0.8565597 2.1732685 0.0631864 -0.5868281 -0.3001509 + 3 0.6096150 -2.0996386 0.6314842 2.6196434 -2.0476870 0.8615892 + 13 14 15 16 17 + 1 0.0570324 -0.1032238 -0.8874300 -0.2670182 -2.3245644 + 2 -2.2657401 0.0511206 0.5870509 2.2105644 0.0452172 + 3 0.5063094 -2.6511099 2.1315634 -0.6355781 -0.7121908 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5506062 -7.2299628 -9.4752284 3.3357959 10.6054916 14.7133239 + 2 -8.9578212 -1.8800990 6.5600758 -4.6110535 -6.9968276 24.6623186 + 3 0.3466563 -4.8170194 0.9096006 6.1806840 -1.0671445 -4.0765758 + 7 8 9 10 11 12 + 1 -6.3792810 -1.0837583 2.3190367 0.5014764 -2.4327947 -6.3171093 + 2 -1.8839272 -2.0340864 -6.0417190 0.0053138 1.4100751 0.4134254 + 3 -1.8518403 6.2279169 -1.8146279 -8.0191304 6.0880576 -2.5732005 + 13 14 15 16 17 + 1 0.7925774 -0.1446829 1.8207984 -0.2653895 6.7903128 + 2 6.6179316 -0.0846950 -1.2744353 -6.4039080 0.4994320 + 3 -1.4709536 8.1684345 -6.4195567 1.8938097 2.2948895 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977878 0.1254373 -0.2271651 0.1562122 0.1730923 -0.3075642 + 2 -0.3586610 0.0674811 0.2955317 0.4396309 -0.2189030 -0.6476641 + 3 0.1007018 -0.1400901 0.0158434 0.0369330 -0.0425102 0.2152891 + 7 8 9 10 11 12 + 1 0.4693071 0.0135135 -0.2634814 -0.0758772 0.0921914 0.4380329 + 2 0.0588506 0.0552658 0.3822035 -0.0103867 -0.0281767 0.0406853 + 3 0.1597579 -0.4642472 0.1496989 0.4589525 -0.4572434 0.2133812 + 13 14 15 16 17 + 1 -0.1748503 0.0486234 -0.0370160 0.1336491 -0.4663173 + 2 -0.4430820 0.0139764 0.0247914 0.4441016 -0.1156448 + 3 0.1167093 -0.4958957 0.4810086 -0.1549148 -0.1933744 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3592446 4.4531398 3.4217057 -2.2070374 -4.1815219 -7.0776171 + 2 2.4243220 1.1100490 -1.4461968 2.7663109 2.0114429 -11.6159596 + 3 0.4719355 1.0202012 -0.3293631 -1.7046502 0.1811336 1.9397972 + 7 8 9 10 11 12 + 1 3.8455366 0.4926642 -1.6376354 -0.4979890 1.3477376 3.7444744 + 2 0.9934465 1.1334976 3.5536365 -0.0599979 -0.8016769 -0.1476849 + 3 1.1099711 -3.7446405 1.0591617 5.0282994 -3.6627407 1.5351958 + 13 14 15 16 17 + 1 -0.7043885 0.2068274 -0.9039546 0.4206080 -4.0817945 + 2 -3.9873397 0.0208529 0.6678335 3.8260223 -0.4485582 + 3 0.8679654 -5.1098936 3.8906088 -1.1298361 -1.4231456 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3592446 4.4531398 3.4217057 -2.2070374 -4.1815219 -7.0776171 + 2 2.4243220 1.1100490 -1.4461968 2.7663109 2.0114429 -11.6159596 + 3 0.4719355 1.0202012 -0.3293631 -1.7046502 0.1811336 1.9397972 + 7 8 9 10 11 12 + 1 3.8455366 0.4926642 -1.6376354 -0.4979890 1.3477376 3.7444744 + 2 0.9934465 1.1334976 3.5536365 -0.0599979 -0.8016769 -0.1476849 + 3 1.1099711 -3.7446405 1.0591617 5.0282994 -3.6627407 1.5351958 + 13 14 15 16 17 + 1 -0.7043885 0.2068274 -0.9039546 0.4206080 -4.0817945 + 2 -3.9873397 0.0208529 0.6678335 3.8260223 -0.4485582 + 3 0.8679654 -5.1098936 3.8906088 -1.1298361 -1.4231456 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165757 -0.0264962 0.0436898 -0.0017654 -0.0358487 0.0340721 + 2 0.0672690 -0.0094003 -0.0572211 -0.0432702 0.0452624 0.0704675 + 3 -0.0203700 0.0361105 -0.0039773 -0.0259214 0.0102371 -0.0233330 + 7 8 9 10 11 12 + 1 -0.0817602 -0.0028654 0.0451606 0.0138480 -0.0172131 -0.0769409 + 2 -0.0110289 -0.0112383 -0.0673899 0.0018700 0.0066140 -0.0062863 + 3 -0.0274968 0.0805948 -0.0257052 -0.0877404 0.0795919 -0.0369765 + 13 14 15 16 17 + 1 0.0296089 -0.0075269 0.0075317 -0.0219718 0.0819018 + 2 0.0782248 -0.0012320 -0.0052044 -0.0768992 0.0194630 + 3 -0.0200467 0.0883922 -0.0835800 0.0265697 0.0336510 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000111 0.0000172 -0.0000248 -0.0002306 0.0009092 0.0000107 + 2 0.0000280 0.0000161 -0.0000063 0.0000681 0.0000304 0.0000554 + 3 0.0000502 -0.0000258 0.0000287 0.0001403 0.0000122 -0.0000373 + 7 8 9 10 11 12 + 1 0.0000092 0.0000068 -0.0000038 -0.0000427 0.0000001 -0.0000051 + 2 -0.0000152 -0.0000017 -0.0000005 -0.0000144 0.0000074 -0.0000114 + 3 0.0000069 -0.0000146 0.0000117 0.0000245 -0.0000217 -0.0000107 + 13 14 15 16 17 + 1 -0.0000201 0.0000171 -0.0000704 -0.0001224 -0.0004616 + 2 -0.0000053 0.0000230 0.0000361 -0.0001189 -0.0000907 + 3 -0.0000162 -0.0000726 0.0000442 0.0000504 -0.0001703 + Max gradient component = 9.092E-04 + RMS gradient = 1.545E-04 + Gradient time: CPU 70.20 s wall 70.15 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7656699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.4076174717 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2017691782 2.84E-05 + 2 -272.2021804740 4.07E-06 + 3 -272.2021806964 2.48E-06 + 4 -272.2021807708 5.31E-07 + 5 -272.2021807762 1.54E-07 + 6 -272.2021807782 7.99E-08 + 7 -272.2021807782 4.37E-08 + 8 -272.2021807786 2.82E-08 + 9 -272.2021807781 2.09E-08 + 10 -272.2021807777 1.98E-08 + 11 -272.2021807761 1.86E-08 + 12 -272.2021807743 1.70E-08 + 13 -272.2021807738 1.47E-08 + 14 -272.2021807741 8.27E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 941.75 s wall 947.44 s + SCF energy in the final basis set = -272.2021807741 + Total energy in the final basis set = -272.2021807741 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.574 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.369 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.815 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.544 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.765 3.777 3.797 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.297 4.335 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.630 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.367 5.404 5.407 5.508 5.548 5.564 5.584 5.608 + 5.640 5.650 5.665 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.677 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.202 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.596 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.289 5.332 + 5.355 5.387 5.411 5.445 5.508 5.550 5.577 5.593 + 5.609 5.641 5.651 5.666 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.114 24.181 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680313 -0.004110 + 2 C -0.090529 0.030060 + 3 C -0.636153 0.005503 + 4 C -0.273989 -0.056212 + 5 C -0.664714 0.076895 + 6 O -0.117422 0.891101 + 7 H 0.206803 0.001983 + 8 H 0.225382 0.000002 + 9 H 0.190183 -0.000584 + 10 H 0.277779 0.001822 + 11 H 0.206024 -0.000022 + 12 H 0.197517 -0.001245 + 13 H 0.208244 0.001330 + 14 H 0.300257 0.037353 + 15 H 0.225705 -0.003838 + 16 H 0.206972 0.020674 + 17 H 0.218254 -0.000713 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7349 Y -2.0351 Z 0.2733 + Tot 2.1809 + Quadrupole Moments (Debye-Ang) + XX -40.1495 XY -3.4467 YY -42.8249 + XZ 0.4703 YZ 0.4426 ZZ -39.4138 + Octopole Moments (Debye-Ang^2) + XXX 5.7454 XXY -3.6732 XYY -2.1997 + YYY 0.1933 XXZ -1.1758 XYZ 0.1734 + YYZ 0.0403 XZZ 1.8628 YZZ 1.0305 + ZZZ 0.2020 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1665 XXXY 1.3541 XXYY -150.4829 + XYYY -4.1225 YYYY -334.3405 XXXZ 6.9079 + XXYZ -0.0164 XYYZ 0.9216 YYYZ -0.3235 + XXZZ -99.1129 XYZZ 0.7929 YYZZ -72.6552 + XZZZ -2.2022 YZZZ 1.0264 ZZZZ -88.5821 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2739042 2.6798963 6.2373993 -1.2811922 -6.5641552 -7.3640741 + 2 6.8252882 0.7109397 -5.3526350 1.4409375 5.1658462 -12.4705409 + 3 -0.8989893 3.9011016 -0.5921006 -4.4898771 0.9199853 1.9447612 + 7 8 9 10 11 12 + 1 2.1463000 0.5805821 -0.4628965 0.0586658 1.0101285 2.2115864 + 2 0.8426672 0.8566039 2.1734640 0.0630693 -0.5868794 -0.3001845 + 3 0.6096222 -2.0997289 0.6315125 2.6198383 -2.0477185 0.8615964 + 13 14 15 16 17 + 1 0.0570568 -0.1032642 -0.8899435 -0.2689668 -2.3210270 + 2 -2.2658102 0.0508716 0.5870341 2.2124988 0.0468296 + 3 0.5063135 -2.6514879 2.1310121 -0.6363203 -0.7095204 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2739042 2.6798963 6.2373993 -1.2811922 -6.5641552 -7.3640741 + 2 6.8252882 0.7109397 -5.3526350 1.4409375 5.1658462 -12.4705409 + 3 -0.8989893 3.9011016 -0.5921006 -4.4898771 0.9199853 1.9447612 + 7 8 9 10 11 12 + 1 2.1463000 0.5805821 -0.4628965 0.0586658 1.0101285 2.2115864 + 2 0.8426672 0.8566039 2.1734640 0.0630693 -0.5868794 -0.3001845 + 3 0.6096222 -2.0997289 0.6315125 2.6198383 -2.0477185 0.8615964 + 13 14 15 16 17 + 1 0.0570568 -0.1032642 -0.8899435 -0.2689668 -2.3210270 + 2 -2.2658102 0.0508716 0.5870341 2.2124988 0.0468296 + 3 0.5063135 -2.6514879 2.1310121 -0.6363203 -0.7095204 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5540683 -7.2331621 -9.4744270 3.3428473 10.5790351 14.7168356 + 2 -8.9551858 -1.8812173 6.5595592 -4.6025067 -6.9971306 24.6637936 + 3 0.3471075 -4.8175876 0.9106836 6.1838064 -1.0689956 -4.0748917 + 7 8 9 10 11 12 + 1 -6.3793413 -1.0840040 2.3193972 0.5012080 -2.4329705 -6.3171832 + 2 -1.8843551 -2.0342372 -6.0421460 0.0062761 1.4101391 0.4133321 + 3 -1.8517678 6.2282674 -1.8147203 -8.0199467 6.0881134 -2.5732433 + 13 14 15 16 17 + 1 0.7924645 -0.1436725 1.8361504 -0.2539266 6.7848174 + 2 6.6179525 -0.0844162 -1.2732302 -6.4111038 0.4944764 + 3 -1.4709473 8.1694259 -6.4181146 1.8965528 2.2862580 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976529 0.1252965 -0.2272812 0.1556044 0.1752850 -0.3075642 + 2 -0.3588589 0.0675817 0.2956419 0.4398477 -0.2201947 -0.6475652 + 3 0.1006853 -0.1401950 0.0157832 0.0370619 -0.0428060 0.2151794 + 7 8 9 10 11 12 + 1 0.4692887 0.0135084 -0.2635149 -0.0758694 0.0922016 0.4380315 + 2 0.0588783 0.0552671 0.3822057 -0.0104369 -0.0281764 0.0406956 + 3 0.1597503 -0.4642494 0.1497006 0.4590166 -0.4572428 0.2133823 + 13 14 15 16 17 + 1 -0.1748470 0.0485732 -0.0381793 0.1327525 -0.4656330 + 2 -0.4430773 0.0139872 0.0247256 0.4446656 -0.1151871 + 3 0.1167087 -0.4959089 0.4808360 -0.1551098 -0.1925924 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3612659 4.4545660 3.4205922 -2.2154289 -4.1548411 -7.0792885 + 2 2.4214703 1.1120646 -1.4453265 2.7650072 2.0057804 -11.6161570 + 3 0.4716121 1.0205224 -0.3303646 -1.7050207 0.1814379 1.9382545 + 7 8 9 10 11 12 + 1 3.8455184 0.4927857 -1.6381532 -0.4978994 1.3478546 3.7445031 + 2 0.9938249 1.1336040 3.5538633 -0.0608039 -0.8016894 -0.1475715 + 3 1.1098978 -3.7449001 1.0592234 5.0288579 -3.6627641 1.5352291 + 13 14 15 16 17 + 1 -0.7043018 0.2059163 -0.9156908 0.4120511 -4.0794497 + 2 -3.9872944 0.0207923 0.6667008 3.8310932 -0.4453584 + 3 0.8679559 -5.1104983 3.8898022 -1.1317814 -1.4174639 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3612659 4.4545660 3.4205922 -2.2154289 -4.1548411 -7.0792885 + 2 2.4214703 1.1120646 -1.4453265 2.7650072 2.0057804 -11.6161570 + 3 0.4716121 1.0205224 -0.3303646 -1.7050207 0.1814379 1.9382545 + 7 8 9 10 11 12 + 1 3.8455184 0.4927857 -1.6381532 -0.4978994 1.3478546 3.7445031 + 2 0.9938249 1.1336040 3.5538633 -0.0608039 -0.8016894 -0.1475715 + 3 1.1098978 -3.7449001 1.0592234 5.0288579 -3.6627641 1.5352291 + 13 14 15 16 17 + 1 -0.7043018 0.2059163 -0.9156908 0.4120511 -4.0794497 + 2 -3.9872944 0.0207923 0.6667008 3.8310932 -0.4453584 + 3 0.8679559 -5.1104983 3.8898022 -1.1317814 -1.4174639 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165580 -0.0264873 0.0437111 -0.0016639 -0.0362662 0.0340690 + 2 0.0673152 -0.0094415 -0.0572377 -0.0432552 0.0454753 0.0704457 + 3 -0.0203664 0.0361128 -0.0039634 -0.0259246 0.0102749 -0.0233074 + 7 8 9 10 11 12 + 1 -0.0817569 -0.0028655 0.0451673 0.0138452 -0.0172144 -0.0769396 + 2 -0.0110349 -0.0112392 -0.0673898 0.0018810 0.0066135 -0.0062890 + 3 -0.0274952 0.0805958 -0.0257052 -0.0877449 0.0795908 -0.0369766 + 13 14 15 16 17 + 1 0.0296081 -0.0075146 0.0077688 -0.0217991 0.0817800 + 2 0.0782220 -0.0012335 -0.0051883 -0.0770162 0.0193725 + 3 -0.0200461 0.0883952 -0.0835502 0.0266141 0.0334965 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000068 0.0001095 -0.0000057 0.0001667 -0.0009423 -0.0000222 + 2 0.0000289 -0.0000728 0.0000020 0.0000306 -0.0002234 -0.0000239 + 3 0.0000491 -0.0000457 0.0000381 0.0000458 -0.0001035 -0.0000041 + 7 8 9 10 11 12 + 1 0.0000088 0.0000067 -0.0000000 -0.0000498 -0.0000001 -0.0000018 + 2 -0.0000197 -0.0000014 -0.0000028 -0.0000143 0.0000075 -0.0000173 + 3 0.0000073 -0.0000151 0.0000110 0.0000212 -0.0000213 -0.0000122 + 13 14 15 16 17 + 1 -0.0000193 0.0000382 0.0001057 0.0001112 0.0004877 + 2 -0.0000075 0.0000015 0.0000420 0.0001375 0.0001330 + 3 -0.0000153 -0.0000740 -0.0000145 -0.0000446 0.0001778 + Max gradient component = 9.423E-04 + RMS gradient = 1.627E-04 + Gradient time: CPU 70.96 s wall 70.93 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8648650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.4049718570 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021059607 1.82E-05 + 2 -272.2021808558 2.86E-06 + 3 -272.2021809714 1.50E-06 + 4 -272.2021809995 3.17E-07 + 5 -272.2021810015 1.49E-07 + 6 -272.2021810023 6.14E-08 + 7 -272.2021810030 4.00E-08 + 8 -272.2021810036 1.84E-08 + 9 -272.2021810042 5.96E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 608.98 s wall 612.51 s + SCF energy in the final basis set = -272.2021810042 + Total energy in the final basis set = -272.2021810042 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.588 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.369 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.815 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.544 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.748 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.977 3.987 4.003 4.011 4.039 + 4.057 4.079 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.297 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.488 4.501 4.523 + 4.566 4.576 4.630 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.344 + 5.367 5.404 5.407 5.508 5.548 5.562 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.729 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.981 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.202 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.670 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.289 5.332 + 5.355 5.386 5.411 5.445 5.508 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.897 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680300 -0.004119 + 2 C -0.090535 0.030014 + 3 C -0.635980 0.005504 + 4 C -0.274012 -0.056207 + 5 C -0.664496 0.076929 + 6 O -0.117501 0.891008 + 7 H 0.206784 0.001986 + 8 H 0.225377 0.000004 + 9 H 0.190162 -0.000584 + 10 H 0.277702 0.001825 + 11 H 0.206019 -0.000022 + 12 H 0.197522 -0.001244 + 13 H 0.208258 0.001329 + 14 H 0.300196 0.037339 + 15 H 0.225694 -0.003841 + 16 H 0.206606 0.020775 + 17 H 0.218503 -0.000695 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0353 Z 0.2734 + Tot 2.1811 + Quadrupole Moments (Debye-Ang) + XX -40.1453 XY -3.4486 YY -42.8275 + XZ 0.4721 YZ 0.4441 ZZ -39.4137 + Octopole Moments (Debye-Ang^2) + XXX 5.7452 XXY -3.6816 XYY -2.2097 + YYY 0.1854 XXZ -1.1691 XYZ 0.1749 + YYZ 0.0375 XZZ 1.8580 YZZ 1.0252 + ZZZ 0.2019 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1884 XXXY 1.3182 XXYY -150.4952 + XYYY -4.1276 YYYY -334.3188 XXXZ 6.9319 + XXYZ -0.0160 XYYZ 0.9192 YYYZ -0.3151 + XXZZ -99.1267 XYZZ 0.7866 YYZZ -72.6486 + XZZZ -2.1968 YZZZ 1.0324 ZZZZ -88.5813 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2730596 2.6794198 6.2374058 -1.2785544 -6.5656333 -7.3624210 + 2 6.8254180 0.7118851 -5.3523716 1.4437002 5.1639435 -12.4718589 + 3 -0.8989207 3.9009908 -0.5920951 -4.4898526 0.9200163 1.9447208 + 7 8 9 10 11 12 + 1 2.1462417 0.5804953 -0.4630881 0.0586410 1.0101294 2.2115789 + 2 0.8426780 0.8566212 2.1733855 0.0631881 -0.5868457 -0.3001589 + 3 0.6096180 -2.0996745 0.6314902 2.6197755 -2.0477114 0.8615943 + 13 14 15 16 17 + 1 0.0570797 -0.1031194 -0.8886786 -0.2689569 -2.3235993 + 2 -2.2657862 0.0510555 0.5883156 2.2097347 0.0470957 + 3 0.5063135 -2.6514605 2.1311717 -0.6347704 -0.7112058 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2730596 2.6794198 6.2374058 -1.2785544 -6.5656333 -7.3624210 + 2 6.8254180 0.7118851 -5.3523716 1.4437002 5.1639435 -12.4718589 + 3 -0.8989207 3.9009908 -0.5920951 -4.4898526 0.9200163 1.9447208 + 7 8 9 10 11 12 + 1 2.1462417 0.5804953 -0.4630881 0.0586410 1.0101294 2.2115789 + 2 0.8426780 0.8566212 2.1733855 0.0631881 -0.5868457 -0.3001589 + 3 0.6096180 -2.0996745 0.6314902 2.6197755 -2.0477114 0.8615943 + 13 14 15 16 17 + 1 0.0570797 -0.1031194 -0.8886786 -0.2689569 -2.3235993 + 2 -2.2657862 0.0510555 0.5883156 2.2097347 0.0470957 + 3 0.5063135 -2.6514605 2.1311717 -0.6347704 -0.7112058 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5518903 -7.2326743 -9.4751705 3.3312428 10.5965319 14.7142097 + 2 -8.9571689 -1.8808436 6.5592460 -4.6077782 -6.9836298 24.6642137 + 3 0.3472505 -4.8183709 0.9097346 6.1851257 -1.0685581 -4.0754924 + 7 8 9 10 11 12 + 1 -6.3792367 -1.0839627 2.3192589 0.5012165 -2.4329442 -6.3172733 + 2 -1.8842454 -2.0342149 -6.0419420 0.0055818 1.4100582 0.4134155 + 3 -1.8517474 6.2280642 -1.8147844 -8.0194510 6.0881141 -2.5731935 + 13 14 15 16 17 + 1 0.7924386 -0.1441853 1.8278955 -0.2563768 6.7909202 + 2 6.6180204 -0.0855282 -1.2815725 -6.4045934 0.4909814 + 3 -1.4709472 8.1694523 -6.4189474 1.8915481 2.2922027 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977668 0.1254125 -0.2272223 0.1560435 0.1745571 -0.3075525 + 2 -0.3587579 0.0674803 0.2956214 0.4398601 -0.2206431 -0.6474067 + 3 0.1006725 -0.1400810 0.0158410 0.0369714 -0.0428069 0.2152011 + 7 8 9 10 11 12 + 1 0.4692946 0.0135206 -0.2634873 -0.0758788 0.0921978 0.4380421 + 2 0.0588690 0.0552653 0.3822035 -0.0104052 -0.0281732 0.0406869 + 3 0.1597496 -0.4642526 0.1497081 0.4589795 -0.4572469 0.2133806 + 13 14 15 16 17 + 1 -0.1748494 0.0485908 -0.0375641 0.1329028 -0.4662405 + 2 -0.4430844 0.0140400 0.0253370 0.4440374 -0.1149303 + 3 0.1167089 -0.4959194 0.4808842 -0.1546919 -0.1930983 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3600362 4.4544009 3.4212669 -2.2068939 -4.1692427 -7.0783010 + 2 2.4232465 1.1108702 -1.4452627 2.7673813 1.9955794 -11.6154545 + 3 0.4714103 1.0213284 -0.3294739 -1.7063107 0.1809826 1.9388759 + 7 8 9 10 11 12 + 1 3.8454676 0.4928205 -1.6378478 -0.4978722 1.3478312 3.7445890 + 2 0.9937132 1.1335654 3.5537406 -0.0602533 -0.8016451 -0.1476705 + 3 1.1098826 -3.7447469 1.0593040 5.0284591 -3.6627683 1.5351833 + 13 14 15 16 17 + 1 -0.7042963 0.2062716 -0.9092811 0.4141227 -4.0830714 + 2 -3.9873806 0.0216882 0.6731894 3.8272522 -0.4425599 + 3 0.8679554 -5.1105416 3.8904608 -1.1284589 -1.4215423 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3600362 4.4544009 3.4212669 -2.2068939 -4.1692427 -7.0783010 + 2 2.4232465 1.1108702 -1.4452627 2.7673813 1.9955794 -11.6154545 + 3 0.4714103 1.0213284 -0.3294739 -1.7063107 0.1809826 1.9388759 + 7 8 9 10 11 12 + 1 3.8454676 0.4928205 -1.6378478 -0.4978722 1.3478312 3.7445890 + 2 0.9937132 1.1335654 3.5537406 -0.0602533 -0.8016451 -0.1476705 + 3 1.1098826 -3.7447469 1.0593040 5.0284591 -3.6627683 1.5351833 + 13 14 15 16 17 + 1 -0.7042963 0.2062716 -0.9092811 0.4141227 -4.0830714 + 2 -3.9873806 0.0216882 0.6731894 3.8272522 -0.4425599 + 3 0.8679554 -5.1105416 3.8904608 -1.1284589 -1.4215423 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165692 -0.0264946 0.0437009 -0.0017725 -0.0361047 0.0340712 + 2 0.0672923 -0.0094118 -0.0572355 -0.0432703 0.0455738 0.0704206 + 3 -0.0203634 0.0360992 -0.0039759 -0.0259053 0.0102774 -0.0233150 + 7 8 9 10 11 12 + 1 -0.0817579 -0.0028672 0.0451621 0.0138465 -0.0172140 -0.0769417 + 2 -0.0110330 -0.0112385 -0.0673900 0.0018740 0.0066132 -0.0062868 + 3 -0.0274951 0.0805953 -0.0257072 -0.0877406 0.0795914 -0.0369760 + 13 14 15 16 17 + 1 0.0296084 -0.0075185 0.0076421 -0.0218251 0.0818958 + 2 0.0782236 -0.0012445 -0.0053146 -0.0768956 0.0193232 + 3 -0.0200461 0.0883964 -0.0835649 0.0265297 0.0336001 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000079 0.0000644 -0.0000192 0.0000654 0.0001081 0.0000064 + 2 0.0000301 -0.0000198 -0.0000024 -0.0001068 0.0008237 -0.0000858 + 3 0.0000491 -0.0000335 0.0000308 0.0000286 -0.0000887 -0.0000096 + 7 8 9 10 11 12 + 1 0.0000093 0.0000065 -0.0000024 -0.0000471 0.0000001 -0.0000050 + 2 -0.0000182 -0.0000015 -0.0000023 -0.0000146 0.0000073 -0.0000138 + 3 0.0000077 -0.0000144 0.0000107 0.0000225 -0.0000211 -0.0000112 + 13 14 15 16 17 + 1 -0.0000191 0.0000391 0.0000139 -0.0001334 -0.0000952 + 2 -0.0000073 0.0000111 -0.0000451 -0.0004648 -0.0000899 + 3 -0.0000156 -0.0000728 0.0000044 0.0001567 -0.0000436 + Max gradient component = 8.237E-04 + RMS gradient = 1.417E-04 + Gradient time: CPU 70.36 s wall 70.48 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8668650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3854606405 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2027492428 2.89E-05 + 2 -272.2021803471 3.89E-06 + 3 -272.2021805595 2.26E-06 + 4 -272.2021806225 5.35E-07 + 5 -272.2021806274 1.81E-07 + 6 -272.2021806290 1.12E-07 + 7 -272.2021806300 4.93E-08 + 8 -272.2021806304 3.26E-08 + 9 -272.2021806312 2.38E-08 + 10 -272.2021806317 2.18E-08 + 11 -272.2021806331 2.08E-08 + 12 -272.2021806350 1.87E-08 + 13 -272.2021806363 1.52E-08 + 14 -272.2021806374 7.16E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 946.09 s wall 954.56 s + SCF energy in the final basis set = -272.2021806374 + Total energy in the final basis set = -272.2021806374 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.837 -0.780 -0.718 -0.654 -0.573 -0.550 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.484 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.056 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.380 + 4.402 4.410 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.565 5.585 5.608 + 5.640 5.650 5.665 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.117 24.181 24.238 24.310 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.073 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.554 + 3.565 3.580 3.595 3.616 3.641 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.946 3.959 3.973 3.983 4.001 4.011 + 4.037 4.055 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.245 4.292 4.323 4.364 + 4.379 4.400 4.408 4.417 4.441 4.459 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.578 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.304 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680258 -0.004097 + 2 C -0.090627 0.030009 + 3 C -0.636037 0.005517 + 4 C -0.274159 -0.056346 + 5 C -0.664028 0.077444 + 6 O -0.117694 0.890794 + 7 H 0.206767 0.001974 + 8 H 0.225404 0.000001 + 9 H 0.190125 -0.000586 + 10 H 0.277724 0.001830 + 11 H 0.206018 -0.000023 + 12 H 0.197515 -0.001247 + 13 H 0.208251 0.001325 + 14 H 0.300252 0.037448 + 15 H 0.225530 -0.003866 + 16 H 0.206966 0.020566 + 17 H 0.218250 -0.000742 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7345 Y -2.0361 Z 0.2735 + Tot 2.1818 + Quadrupole Moments (Debye-Ang) + XX -40.1485 XY -3.4467 YY -42.8265 + XZ 0.4710 YZ 0.4420 ZZ -39.4124 + Octopole Moments (Debye-Ang^2) + XXX 5.7359 XXY -3.6643 XYY -2.2086 + YYY 0.2048 XXZ -1.1727 XYZ 0.1713 + YYZ 0.0423 XZZ 1.8606 YZZ 1.0350 + ZZZ 0.2018 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2497 XXXY 1.4052 XXYY -150.5208 + XYYY -4.0819 YYYY -334.3961 XXXZ 6.9208 + XXYZ -0.0228 XYYZ 0.9262 YYYZ -0.3275 + XXZZ -99.1260 XYZZ 0.8066 YYZZ -72.6632 + XZZZ -2.1993 YZZZ 1.0227 ZZZZ -88.5776 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2734286 2.6783743 6.2369667 -1.2860668 -6.5588429 -7.3638551 + 2 6.8247888 0.7110411 -5.3524590 1.4456946 5.1609437 -12.4677924 + 3 -0.8989419 3.9008826 -0.5920804 -4.4869296 0.9182647 1.9448255 + 7 8 9 10 11 12 + 1 2.1462650 0.5805396 -0.4628927 0.0585239 1.0100780 2.2115452 + 2 0.8426330 0.8565423 2.1733468 0.0630678 -0.5868618 -0.3001765 + 3 0.6096192 -2.0996929 0.6315065 2.6197061 -2.0476941 0.8615913 + 13 14 15 16 17 + 1 0.0570095 -0.1033685 -0.8886954 -0.2670225 -2.3219869 + 2 -2.2657641 0.0509369 0.5857693 2.2133336 0.0449558 + 3 0.5063094 -2.6511372 2.1314037 -0.6371323 -0.7105003 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2734286 2.6783743 6.2369667 -1.2860668 -6.5588429 -7.3638551 + 2 6.8247888 0.7110411 -5.3524590 1.4456946 5.1609437 -12.4677924 + 3 -0.8989419 3.9008826 -0.5920804 -4.4869296 0.9182647 1.9448255 + 7 8 9 10 11 12 + 1 2.1462650 0.5805396 -0.4628927 0.0585239 1.0100780 2.2115452 + 2 0.8426330 0.8565423 2.1733468 0.0630678 -0.5868618 -0.3001765 + 3 0.6096192 -2.0996929 0.6315065 2.6197061 -2.0476941 0.8615913 + 13 14 15 16 17 + 1 0.0570095 -0.1033685 -0.8886954 -0.2670225 -2.3219869 + 2 -2.2657641 0.0509369 0.5857693 2.2133336 0.0449558 + 3 0.5063094 -2.6511372 2.1314037 -0.6371323 -0.7105003 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5528118 -7.2304167 -9.4744989 3.3474133 10.5880323 14.7159346 + 2 -8.9558762 -1.8804578 6.5604235 -4.6057767 -7.0103391 24.6619019 + 3 0.3465235 -4.8162518 0.9105565 6.1794036 -1.0675971 -4.0759998 + 7 8 9 10 11 12 + 1 -6.3793862 -1.0838002 2.3191767 0.5014581 -2.4328199 -6.3170176 + 2 -1.8840340 -2.0341085 -6.0419202 0.0060099 1.4101556 0.4133406 + 3 -1.8518624 6.2281162 -1.8145626 -8.0196318 6.0880543 -2.5732510 + 13 14 15 16 17 + 1 0.7926026 -0.1441848 1.8290588 -0.2629528 6.7842125 + 2 6.6178618 -0.0835959 -1.2660896 -6.4104139 0.5029186 + 3 -1.4709538 8.1684210 -6.4187255 1.8988270 2.2889338 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976720 0.1253204 -0.2272234 0.1557710 0.1738183 -0.3075747 + 2 -0.3587594 0.0675818 0.2955499 0.4396167 -0.2184529 -0.6478221 + 3 0.1007137 -0.1402030 0.0157851 0.0370215 -0.0425081 0.2152686 + 7 8 9 10 11 12 + 1 0.4693011 0.0135013 -0.2635090 -0.0758671 0.0921950 0.4380219 + 2 0.0588598 0.0552675 0.3822052 -0.0104186 -0.0281797 0.0406940 + 3 0.1597587 -0.4642434 0.1496912 0.4589895 -0.4572388 0.2133828 + 13 14 15 16 17 + 1 -0.1748476 0.0486068 -0.0376315 0.1334999 -0.4657104 + 2 -0.4430744 0.0139243 0.0241797 0.4447291 -0.1159009 + 3 0.1167090 -0.4958859 0.4809604 -0.1553334 -0.1928678 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3605011 4.4532726 3.4210447 -2.2155898 -4.1671434 -7.0785925 + 2 2.4225822 1.1112277 -1.4462935 2.7639260 2.0216640 -11.6166629 + 3 0.4721279 1.0194100 -0.3302604 -1.7033968 0.1816032 1.9391992 + 7 8 9 10 11 12 + 1 3.8455881 0.4926301 -1.6379424 -0.4980069 1.3477603 3.7443873 + 2 0.9935555 1.1335361 3.5537568 -0.0605503 -0.8017209 -0.1475846 + 3 1.1099879 -3.7447904 1.0590800 5.0287043 -3.6627345 1.5352423 + 13 14 15 16 17 + 1 -0.7043933 0.2064855 -0.9103690 0.4185449 -4.0781773 + 2 -3.9872520 0.0199691 0.6613419 3.8298570 -0.4513523 + 3 0.8679660 -5.1098628 3.8899519 -1.1331675 -1.4190603 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3605011 4.4532726 3.4210447 -2.2155898 -4.1671434 -7.0785925 + 2 2.4225822 1.1112277 -1.4462935 2.7639260 2.0216640 -11.6166629 + 3 0.4721279 1.0194100 -0.3302604 -1.7033968 0.1816032 1.9391992 + 7 8 9 10 11 12 + 1 3.8455881 0.4926301 -1.6379424 -0.4980069 1.3477603 3.7443873 + 2 0.9935555 1.1335361 3.5537568 -0.0605503 -0.8017209 -0.1475846 + 3 1.1099879 -3.7447904 1.0590800 5.0287043 -3.6627345 1.5352423 + 13 14 15 16 17 + 1 -0.7043933 0.2064855 -0.9103690 0.4185449 -4.0781773 + 2 -3.9872520 0.0199691 0.6613419 3.8298570 -0.4513523 + 3 0.8679660 -5.1098628 3.8899519 -1.1331675 -1.4190603 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165641 -0.0264886 0.0436997 -0.0016564 -0.0360097 0.0340698 + 2 0.0672914 -0.0094297 -0.0572228 -0.0432550 0.0451637 0.0704926 + 3 -0.0203728 0.0361239 -0.0039647 -0.0259402 0.0102345 -0.0233258 + 7 8 9 10 11 12 + 1 -0.0817592 -0.0028637 0.0451659 0.0138467 -0.0172136 -0.0769388 + 2 -0.0110308 -0.0112390 -0.0673896 0.0018770 0.0066144 -0.0062885 + 3 -0.0274969 0.0805952 -0.0257032 -0.0877448 0.0795913 -0.0369771 + 13 14 15 16 17 + 1 0.0296086 -0.0075232 0.0076586 -0.0219460 0.0817860 + 2 0.0782232 -0.0012212 -0.0050780 -0.0770197 0.0195121 + 3 -0.0200466 0.0883911 -0.0835653 0.0266542 0.0335472 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000101 0.0000621 -0.0000113 -0.0001288 -0.0001455 -0.0000179 + 2 0.0000269 -0.0000369 -0.0000019 0.0002056 -0.0010206 0.0001170 + 3 0.0000503 -0.0000384 0.0000361 0.0001584 -0.0000030 -0.0000323 + 7 8 9 10 11 12 + 1 0.0000087 0.0000070 -0.0000015 -0.0000454 -0.0000002 -0.0000020 + 2 -0.0000166 -0.0000016 -0.0000009 -0.0000141 0.0000076 -0.0000149 + 3 0.0000064 -0.0000153 0.0000119 0.0000232 -0.0000219 -0.0000116 + 13 14 15 16 17 + 1 -0.0000203 0.0000159 0.0000215 0.0001235 0.0001240 + 2 -0.0000055 0.0000132 0.0001233 0.0004861 0.0001333 + 3 -0.0000160 -0.0000738 0.0000252 -0.0001520 0.0000525 + Max gradient component = 1.021E-03 + RMS gradient = 1.721E-04 + Gradient time: CPU 73.19 s wall 73.36 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0886674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3969485060 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2018557670 2.00E-05 + 2 -272.2021806825 2.68E-06 + 3 -272.2021807830 1.49E-06 + 4 -272.2021808102 3.54E-07 + 5 -272.2021808119 1.02E-07 + 6 -272.2021808125 6.81E-08 + 7 -272.2021808129 2.72E-08 + 8 -272.2021808135 2.10E-08 + 9 -272.2021808139 1.72E-08 + 10 -272.2021808143 1.65E-08 + 11 -272.2021808148 1.54E-08 + 12 -272.2021808152 1.15E-08 + 13 -272.2021808161 7.67E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 874.67 s wall 880.20 s + SCF energy in the final basis set = -272.2021808161 + Total energy in the final basis set = -272.2021808161 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.574 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.996 1.006 1.025 1.053 1.063 + 1.079 1.094 1.101 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.164 2.403 2.405 2.418 2.466 + 2.530 2.544 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.876 3.910 + 3.929 3.946 3.961 3.977 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.336 4.365 4.379 + 4.402 4.410 4.425 4.444 4.459 4.488 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.344 + 5.366 5.404 5.407 5.508 5.548 5.563 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.129 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.540 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.981 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.292 4.323 4.364 + 4.378 4.400 4.408 4.416 4.441 4.459 4.478 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.508 5.550 5.576 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680114 -0.004119 + 2 C -0.090565 0.029959 + 3 C -0.636120 0.005510 + 4 C -0.274318 -0.056266 + 5 C -0.664102 0.077027 + 6 O -0.117544 0.890976 + 7 H 0.206769 0.001974 + 8 H 0.225384 0.000000 + 9 H 0.190116 -0.000583 + 10 H 0.277712 0.001834 + 11 H 0.206021 -0.000021 + 12 H 0.197511 -0.001243 + 13 H 0.208261 0.001324 + 14 H 0.300218 0.037549 + 15 H 0.225326 -0.003856 + 16 H 0.206929 0.020647 + 17 H 0.218515 -0.000712 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7344 Y -2.0352 Z 0.2742 + Tot 2.1810 + Quadrupole Moments (Debye-Ang) + XX -40.1459 XY -3.4466 YY -42.8260 + XZ 0.4727 YZ 0.4425 ZZ -39.4149 + Octopole Moments (Debye-Ang^2) + XXX 5.7459 XXY -3.6718 XYY -2.2071 + YYY 0.1941 XXZ -1.1740 XYZ 0.1719 + YYZ 0.0364 XZZ 1.8557 YZZ 1.0330 + ZZZ 0.1913 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1890 XXXY 1.3590 XXYY -150.5042 + XYYY -4.1055 YYYY -334.3451 XXXZ 6.9059 + XXYZ -0.0189 XYYZ 0.9165 YYYZ -0.3078 + XXZZ -99.1348 XYZZ 0.8026 YYZZ -72.6583 + XZZZ -2.2156 YZZZ 1.0350 ZZZZ -88.5853 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2733020 2.6787321 6.2371990 -1.2808281 -6.5630752 -7.3631268 + 2 6.8251141 0.7115170 -5.3524227 1.4432358 5.1633208 -12.4698761 + 3 -0.8985863 3.9015132 -0.5919185 -4.4862693 0.9157028 1.9458715 + 7 8 9 10 11 12 + 1 2.1462497 0.5805626 -0.4630046 0.0584850 1.0101194 2.2115585 + 2 0.8426549 0.8565910 2.1733580 0.0631626 -0.5868624 -0.3001662 + 3 0.6096428 -2.0996585 0.6315729 2.6197640 -2.0476860 0.8616083 + 13 14 15 16 17 + 1 0.0570425 -0.1030548 -0.8884119 -0.2676203 -2.3241290 + 2 -2.2657731 0.0508344 0.5869268 2.2127129 0.0456720 + 3 0.5063348 -2.6513783 2.1287629 -0.6351230 -0.7101533 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2733020 2.6787321 6.2371990 -1.2808281 -6.5630752 -7.3631268 + 2 6.8251141 0.7115170 -5.3524227 1.4432358 5.1633208 -12.4698761 + 3 -0.8985863 3.9015132 -0.5919185 -4.4862693 0.9157028 1.9458715 + 7 8 9 10 11 12 + 1 2.1462497 0.5805626 -0.4630046 0.0584850 1.0101194 2.2115585 + 2 0.8426549 0.8565910 2.1733580 0.0631626 -0.5868624 -0.3001662 + 3 0.6096428 -2.0996585 0.6315729 2.6197640 -2.0476860 0.8616083 + 13 14 15 16 17 + 1 0.0570425 -0.1030548 -0.8884119 -0.2676203 -2.3241290 + 2 -2.2657731 0.0508344 0.5869268 2.2127129 0.0456720 + 3 0.5063348 -2.6513783 2.1287629 -0.6351230 -0.7101533 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5519380 -7.2310600 -9.4760081 3.3362624 10.5935111 14.7144381 + 2 -8.9576169 -1.8813097 6.5607259 -4.6026387 -6.9968833 24.6625676 + 3 0.3461676 -4.8191395 0.9097395 6.1736752 -1.0468198 -4.0784236 + 7 8 9 10 11 12 + 1 -6.3793236 -1.0840120 2.3192577 0.5014264 -2.4328298 -6.3172241 + 2 -1.8841008 -2.0341232 -6.0420388 0.0060348 1.4101202 0.4134049 + 3 -1.8519111 6.2282423 -1.8146598 -8.0194374 6.0880437 -2.5732426 + 13 14 15 16 17 + 1 0.7925886 -0.1434681 1.8277932 -0.2615268 6.7921128 + 2 6.6178637 -0.0860520 -1.2730173 -6.4115239 0.4985877 + 3 -1.4709495 8.1684687 -6.4136880 1.8886889 2.2852452 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977184 0.1253675 -0.2271655 0.1559486 0.1743059 -0.3075434 + 2 -0.3586793 0.0675824 0.2955207 0.4396058 -0.2197059 -0.6476012 + 3 0.1006931 -0.1400713 0.0158145 0.0373215 -0.0434707 0.2152745 + 7 8 9 10 11 12 + 1 0.4693011 0.0135131 -0.2635071 -0.0758653 0.0921906 0.4380366 + 2 0.0588623 0.0552618 0.3822137 -0.0104307 -0.0281769 0.0406890 + 3 0.1597589 -0.4642630 0.1496911 0.4589622 -0.4572401 0.2133812 + 13 14 15 16 17 + 1 -0.1748501 0.0485439 -0.0375353 0.1333390 -0.4663612 + 2 -0.4430757 0.0140780 0.0246866 0.4447050 -0.1155355 + 3 0.1167054 -0.4958401 0.4803995 -0.1545340 -0.1925830 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3597939 4.4534962 3.4222693 -2.2096336 -4.1686312 -7.0778489 + 2 2.4239351 1.1116255 -1.4466084 2.7630501 2.0077316 -11.6155314 + 3 0.4721454 1.0215550 -0.3296327 -1.6987513 0.1651309 1.9405798 + 7 8 9 10 11 12 + 1 3.8455405 0.4928094 -1.6379139 -0.4979406 1.3477326 3.7445659 + 2 0.9935989 1.1335067 3.5538573 -0.0606588 -0.8016871 -0.1476546 + 3 1.1100131 -3.7449342 1.0591113 5.0284763 -3.6627297 1.5352190 + 13 14 15 16 17 + 1 -0.7044098 0.2055451 -0.9094388 0.4177662 -4.0837023 + 2 -3.9872442 0.0223604 0.6666185 3.8312970 -0.4481965 + 3 0.8679391 -5.1097245 3.8874320 -1.1256649 -1.4161644 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3597939 4.4534962 3.4222693 -2.2096336 -4.1686312 -7.0778489 + 2 2.4239351 1.1116255 -1.4466084 2.7630501 2.0077316 -11.6155314 + 3 0.4721454 1.0215550 -0.3296327 -1.6987513 0.1651309 1.9405798 + 7 8 9 10 11 12 + 1 3.8455405 0.4928094 -1.6379139 -0.4979406 1.3477326 3.7445659 + 2 0.9935989 1.1335067 3.5538573 -0.0606588 -0.8016871 -0.1476546 + 3 1.1100131 -3.7449342 1.0591113 5.0284763 -3.6627297 1.5352190 + 13 14 15 16 17 + 1 -0.7044098 0.2055451 -0.9094388 0.4177662 -4.0837023 + 2 -3.9872442 0.0223604 0.6666185 3.8312970 -0.4481965 + 3 0.8679391 -5.1097245 3.8874320 -1.1256649 -1.4161644 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165720 -0.0264918 0.0436859 -0.0017360 -0.0360701 0.0340631 + 2 0.0672750 -0.0094268 -0.0572176 -0.0432216 0.0453964 0.0704479 + 3 -0.0203686 0.0361023 -0.0039709 -0.0259962 0.0104288 -0.0233292 + 7 8 9 10 11 12 + 1 -0.0817590 -0.0028663 0.0451652 0.0138457 -0.0172127 -0.0769416 + 2 -0.0110312 -0.0112379 -0.0673913 0.0018794 0.0066139 -0.0062872 + 3 -0.0274971 0.0805979 -0.0257032 -0.0877412 0.0795909 -0.0369764 + 13 14 15 16 17 + 1 0.0296090 -0.0075071 0.0076402 -0.0219173 0.0819210 + 2 0.0782226 -0.0012572 -0.0051842 -0.0770249 0.0194446 + 3 -0.0200458 0.0883833 -0.0834627 0.0264942 0.0334939 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000115 0.0000439 -0.0000194 0.0000132 0.0000405 -0.0000180 + 2 0.0000280 -0.0000116 -0.0000021 0.0000314 -0.0001403 0.0000068 + 3 0.0000512 -0.0000403 0.0000320 -0.0000201 0.0009720 -0.0000270 + 7 8 9 10 11 12 + 1 0.0000088 0.0000068 -0.0000027 -0.0000487 0.0000002 -0.0000047 + 2 -0.0000158 -0.0000017 -0.0000011 -0.0000126 0.0000076 -0.0000141 + 3 0.0000066 -0.0000154 0.0000122 0.0000239 -0.0000211 -0.0000106 + 13 14 15 16 17 + 1 -0.0000198 0.0000591 0.0000473 0.0000409 -0.0001588 + 2 -0.0000066 -0.0000364 0.0000304 0.0001661 -0.0000278 + 3 -0.0000159 -0.0000909 -0.0005563 -0.0001388 -0.0001616 + Max gradient component = 9.720E-04 + RMS gradient = 1.662E-04 + Gradient time: CPU 73.46 s wall 73.54 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0906674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3934746840 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022701551 2.63E-05 + 2 -272.2021803533 3.86E-06 + 3 -272.2021805703 1.81E-06 + 4 -272.2021806129 3.08E-07 + 5 -272.2021806152 1.41E-07 + 6 -272.2021806165 7.67E-08 + 7 -272.2021806171 6.30E-08 + 8 -272.2021806180 5.81E-08 + 9 -272.2021806190 5.57E-08 + 10 -272.2021806207 5.17E-08 + 11 -272.2021806255 4.15E-08 + 12 -272.2021806312 2.72E-08 + 13 -272.2021806332 1.45E-08 + 14 -272.2021806332 4.34E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 943.23 s wall 952.12 s + SCF energy in the final basis set = -272.2021806332 + Total energy in the final basis set = -272.2021806332 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.124 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.369 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.677 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.797 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.630 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.310 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.543 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.055 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.246 4.293 4.323 4.364 + 4.379 4.401 4.409 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.579 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680442 -0.004096 + 2 C -0.090604 0.030071 + 3 C -0.635893 0.005510 + 4 C -0.273852 -0.056285 + 5 C -0.664418 0.077352 + 6 O -0.117650 0.890826 + 7 H 0.206782 0.001986 + 8 H 0.225398 0.000005 + 9 H 0.190171 -0.000587 + 10 H 0.277715 0.001820 + 11 H 0.206017 -0.000025 + 12 H 0.197526 -0.001249 + 13 H 0.208246 0.001330 + 14 H 0.300226 0.037226 + 15 H 0.225897 -0.003852 + 16 H 0.206643 0.020693 + 17 H 0.218238 -0.000726 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7350 Y -2.0362 Z 0.2728 + Tot 2.1819 + Quadrupole Moments (Debye-Ang) + XX -40.1479 XY -3.4487 YY -42.8280 + XZ 0.4705 YZ 0.4436 ZZ -39.4113 + Octopole Moments (Debye-Ang^2) + XXX 5.7353 XXY -3.6740 XYY -2.2114 + YYY 0.1960 XXZ -1.1676 XYZ 0.1744 + YYZ 0.0433 XZZ 1.8627 YZZ 1.0271 + ZZZ 0.2123 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2479 XXXY 1.3647 XXYY -150.5115 + XYYY -4.1041 YYYY -334.3695 XXXZ 6.9471 + XXYZ -0.0198 XYYZ 0.9288 YYYZ -0.3352 + XXZZ -99.1180 XYZZ 0.7905 YYZZ -72.6535 + XZZZ -2.1805 YZZZ 1.0200 ZZZZ -88.5740 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2731862 2.6790617 6.2371733 -1.2838000 -6.5613861 -7.3631508 + 2 6.8250929 0.7114088 -5.3524080 1.4461588 5.1615692 -12.4697714 + 3 -0.8992764 3.9003600 -0.5922570 -4.4905075 0.9225536 1.9436749 + 7 8 9 10 11 12 + 1 2.1462569 0.5804723 -0.4629763 0.0586799 1.0100879 2.2115656 + 2 0.8426561 0.8565726 2.1733743 0.0630932 -0.5868451 -0.3001692 + 3 0.6095944 -2.0997089 0.6314238 2.6197175 -2.0477195 0.8615772 + 13 14 15 16 17 + 1 0.0570467 -0.1034329 -0.8889632 -0.2683625 -2.3214587 + 2 -2.2657772 0.0511577 0.5871588 2.2103510 0.0463775 + 3 0.5062881 -2.6512193 2.1338228 -0.6367732 -0.7115507 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2731862 2.6790617 6.2371733 -1.2838000 -6.5613861 -7.3631508 + 2 6.8250929 0.7114088 -5.3524080 1.4461588 5.1615692 -12.4697714 + 3 -0.8992764 3.9003600 -0.5922570 -4.4905075 0.9225536 1.9436749 + 7 8 9 10 11 12 + 1 2.1462569 0.5804723 -0.4629763 0.0586799 1.0100879 2.2115656 + 2 0.8426561 0.8565726 2.1733743 0.0630932 -0.5868451 -0.3001692 + 3 0.6095944 -2.0997089 0.6314238 2.6197175 -2.0477195 0.8615772 + 13 14 15 16 17 + 1 0.0570467 -0.1034329 -0.8889632 -0.2683625 -2.3214587 + 2 -2.2657772 0.0511577 0.5871588 2.2103510 0.0463775 + 3 0.5062881 -2.6512193 2.1338228 -0.6367732 -0.7115507 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5527575 -7.2320918 -9.4736512 3.3423525 10.5910518 14.7157448 + 2 -8.9554216 -1.8799984 6.5589398 -4.6109465 -6.9970866 24.6635691 + 3 0.3475909 -4.8154178 0.9105172 6.1906953 -1.0892484 -4.0729795 + 7 8 9 10 11 12 + 1 -6.3793015 -1.0837499 2.3191760 0.5012611 -2.4329406 -6.3170679 + 2 -1.8841858 -2.0342001 -6.0418257 0.0055560 1.4100895 0.4133516 + 3 -1.8516947 6.2279439 -1.8146880 -8.0196401 6.0881310 -2.5731978 + 13 14 15 16 17 + 1 0.7924562 -0.1448611 1.8291528 -0.2577907 6.7830173 + 2 6.6180168 -0.0830303 -1.2746478 -6.4034963 0.4953164 + 3 -1.4709510 8.1693881 -6.4240000 1.9016646 2.2958863 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977207 0.1253668 -0.2272801 0.1558700 0.1740692 -0.3075860 + 2 -0.3588385 0.0674786 0.2956505 0.4398746 -0.2193905 -0.6476296 + 3 0.1006943 -0.1402171 0.0158136 0.0366809 -0.0418497 0.2151901 + 7 8 9 10 11 12 + 1 0.4692949 0.0135089 -0.2634892 -0.0758815 0.0922028 0.4380278 + 2 0.0588670 0.0552711 0.3821954 -0.0103929 -0.0281757 0.0406919 + 3 0.1597491 -0.4642336 0.1497084 0.4590071 -0.4572463 0.2133820 + 13 14 15 16 17 + 1 -0.1748474 0.0486513 -0.0376598 0.1330627 -0.4655896 + 2 -0.4430833 0.0138841 0.0248304 0.4440627 -0.1152959 + 3 0.1167126 -0.4959645 0.4814454 -0.1554897 -0.1933824 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3607369 4.4542380 3.4200321 -2.2128072 -4.1677656 -7.0790798 + 2 2.4218872 1.1104807 -1.4449439 2.7682848 2.0095118 -11.6166085 + 3 0.4714070 1.0191228 -0.3300689 -1.7108130 0.1973907 1.9374113 + 7 8 9 10 11 12 + 1 3.8455171 0.4926402 -1.6378743 -0.4979508 1.3478646 3.7444112 + 2 0.9936764 1.1335946 3.5536422 -0.0601439 -0.8016750 -0.1476008 + 3 1.1098537 -3.7446083 1.0592735 5.0286815 -3.6627788 1.5352028 + 13 14 15 16 17 + 1 -0.7042831 0.2071737 -0.9102026 0.4148924 -4.0775429 + 2 -3.9873866 0.0192576 0.6679151 3.8258261 -0.4457177 + 3 0.8679817 -5.1106639 3.8929897 -1.1359463 -1.4244356 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3607369 4.4542380 3.4200321 -2.2128072 -4.1677656 -7.0790798 + 2 2.4218872 1.1104807 -1.4449439 2.7682848 2.0095118 -11.6166085 + 3 0.4714070 1.0191228 -0.3300689 -1.7108130 0.1973907 1.9374113 + 7 8 9 10 11 12 + 1 3.8455171 0.4926402 -1.6378743 -0.4979508 1.3478646 3.7444112 + 2 0.9936764 1.1335946 3.5536422 -0.0601439 -0.8016750 -0.1476008 + 3 1.1098537 -3.7446083 1.0592735 5.0286815 -3.6627788 1.5352028 + 13 14 15 16 17 + 1 -0.7042831 0.2071737 -0.9102026 0.4148924 -4.0775429 + 2 -3.9873866 0.0192576 0.6679151 3.8258261 -0.4457177 + 3 0.8679817 -5.1106639 3.8929897 -1.1359463 -1.4244356 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165614 -0.0264920 0.0437149 -0.0016938 -0.0360443 0.0340784 + 2 0.0673088 -0.0094149 -0.0572407 -0.0433041 0.0453410 0.0704657 + 3 -0.0203679 0.0361217 -0.0039701 -0.0258515 0.0100845 -0.0233102 + 7 8 9 10 11 12 + 1 -0.0817581 -0.0028647 0.0451628 0.0138476 -0.0172150 -0.0769389 + 2 -0.0110327 -0.0112396 -0.0673883 0.0018716 0.0066136 -0.0062881 + 3 -0.0274949 0.0805927 -0.0257072 -0.0877441 0.0795918 -0.0369766 + 13 14 15 16 17 + 1 0.0296081 -0.0075341 0.0076604 -0.0218536 0.0817608 + 2 0.0782241 -0.0012079 -0.0052084 -0.0768907 0.0193908 + 3 -0.0200470 0.0884041 -0.0836679 0.0266893 0.0336533 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000062 0.0000827 -0.0000110 -0.0000784 -0.0000750 0.0000066 + 2 0.0000289 -0.0000452 -0.0000023 0.0000676 -0.0000551 0.0000253 + 3 0.0000479 -0.0000304 0.0000348 0.0002043 -0.0010692 -0.0000133 + 7 8 9 10 11 12 + 1 0.0000092 0.0000068 -0.0000011 -0.0000437 -0.0000003 -0.0000022 + 2 -0.0000191 -0.0000015 -0.0000021 -0.0000161 0.0000072 -0.0000145 + 3 0.0000076 -0.0000143 0.0000105 0.0000219 -0.0000218 -0.0000123 + 13 14 15 16 17 + 1 -0.0000195 -0.0000030 -0.0000124 -0.0000517 0.0001870 + 2 -0.0000062 0.0000613 0.0000480 -0.0001472 0.0000710 + 3 -0.0000156 -0.0000556 0.0005900 0.0001447 0.0001708 + Max gradient component = 1.069E-03 + RMS gradient = 1.824E-04 + Gradient time: CPU 72.13 s wall 72.16 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2536582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3812991303 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2020207274 1.61E-05 + 2 -272.2021813861 2.32E-06 + 3 -272.2021814725 1.27E-06 + 4 -272.2021814951 3.37E-07 + 5 -272.2021814996 1.72E-07 + 6 -272.2021815028 8.75E-08 + 7 -272.2021815043 6.75E-08 + 8 -272.2021815059 5.37E-08 + 9 -272.2021815069 4.64E-08 + 10 -272.2021815084 4.45E-08 + 11 -272.2021815107 4.03E-08 + 12 -272.2021815146 3.26E-08 + 13 -272.2021815183 1.63E-08 + 14 -272.2021815192 5.13E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 933.55 s wall 939.96 s + SCF energy in the final basis set = -272.2021815192 + Total energy in the final basis set = -272.2021815192 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.973 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.160 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.098 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.200 5.240 5.305 5.343 + 5.366 5.404 5.407 5.507 5.548 5.563 5.585 5.608 + 5.640 5.650 5.666 5.863 5.914 6.665 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.238 24.310 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.112 2.170 2.403 2.411 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.292 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.183 5.235 5.288 5.331 + 5.355 5.386 5.410 5.444 5.507 5.550 5.577 5.593 + 5.609 5.640 5.651 5.667 5.859 5.917 6.613 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.304 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680284 -0.004111 + 2 C -0.090380 0.029932 + 3 C -0.636036 0.005498 + 4 C -0.274296 -0.056266 + 5 C -0.664276 0.077070 + 6 O -0.117597 0.891069 + 7 H 0.206781 0.001971 + 8 H 0.225394 0.000002 + 9 H 0.190149 -0.000584 + 10 H 0.277676 0.001829 + 11 H 0.206010 -0.000023 + 12 H 0.197507 -0.001242 + 13 H 0.208247 0.001323 + 14 H 0.300268 0.037384 + 15 H 0.225657 -0.003848 + 16 H 0.206776 0.020705 + 17 H 0.218405 -0.000710 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7367 Y -2.0357 Z 0.2738 + Tot 2.1821 + Quadrupole Moments (Debye-Ang) + XX -40.1518 XY -3.4485 YY -42.8263 + XZ 0.4718 YZ 0.4433 ZZ -39.4126 + Octopole Moments (Debye-Ang^2) + XXX 5.7104 XXY -3.6799 XYY -2.2190 + YYY 0.1971 XXZ -1.1712 XYZ 0.1735 + YYZ 0.0412 XZZ 1.8529 YZZ 1.0293 + ZZZ 0.2035 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.3232 XXXY 1.3270 XXYY -150.5317 + XYYY -4.1235 YYYY -334.3503 XXXZ 6.9252 + XXYZ -0.0195 XYYZ 0.9247 YYYZ -0.3179 + XXZZ -99.1415 XYZZ 0.7882 YYZZ -72.6561 + XZZZ -2.1962 YZZZ 1.0270 ZZZZ -88.5752 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2731602 2.6780590 6.2360885 -1.2796402 -6.5612974 -7.3646040 + 2 6.8247257 0.7101130 -5.3525912 1.4391946 5.1631631 -12.4630921 + 3 -0.8989130 3.9006672 -0.5920438 -4.4866560 0.9191484 1.9431450 + 7 8 9 10 11 12 + 1 2.1462351 0.5805107 -0.4629791 0.0585460 1.0100020 2.2114884 + 2 0.8426212 0.8565355 2.1733269 0.0629985 -0.5868696 -0.3001801 + 3 0.6096158 -2.0996638 0.6314958 2.6196170 -2.0476398 0.8615804 + 13 14 15 16 17 + 1 0.0568029 -0.1030629 -0.8885808 -0.2679268 -2.3228014 + 2 -2.2656723 0.0508419 0.5871173 2.2115448 0.0462228 + 3 0.5062790 -2.6511152 2.1313265 -0.6359508 -0.7108923 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2731602 2.6780590 6.2360885 -1.2796402 -6.5612974 -7.3646040 + 2 6.8247257 0.7101130 -5.3525912 1.4391946 5.1631631 -12.4630921 + 3 -0.8989130 3.9006672 -0.5920438 -4.4866560 0.9191484 1.9431450 + 7 8 9 10 11 12 + 1 2.1462351 0.5805107 -0.4629791 0.0585460 1.0100020 2.2114884 + 2 0.8426212 0.8565355 2.1733269 0.0629985 -0.5868696 -0.3001801 + 3 0.6096158 -2.0996638 0.6314958 2.6196170 -2.0476398 0.8615804 + 13 14 15 16 17 + 1 0.0568029 -0.1030629 -0.8885808 -0.2679268 -2.3228014 + 2 -2.2656723 0.0508419 0.5871173 2.2115448 0.0462228 + 3 0.5062790 -2.6511152 2.1313265 -0.6359508 -0.7108923 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5527436 -7.2303205 -9.4733037 3.3316823 10.5900064 14.7224637 + 2 -8.9560462 -1.8801193 6.5604918 -4.5979454 -6.9964951 24.6529637 + 3 0.3467329 -4.8182519 0.9106204 6.1806392 -1.0674777 -4.0741762 + 7 8 9 10 11 12 + 1 -6.3793358 -1.0838104 2.3192458 0.5012776 -2.4327486 -6.3169216 + 2 -1.8841254 -2.0339735 -6.0419021 0.0058998 1.4100871 0.4132579 + 3 -1.8518115 6.2280442 -1.8146916 -8.0192957 6.0879049 -2.5731386 + 13 14 15 16 17 + 1 0.7927939 -0.1445069 1.8284549 -0.2598957 6.7876623 + 2 6.6176189 -0.0853282 -1.2737115 -6.4073845 0.4967118 + 3 -1.4708185 8.1689590 -6.4189179 1.8952397 2.2904393 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976876 0.1253976 -0.2271886 0.1562463 0.1742090 -0.3080309 + 2 -0.3587367 0.0676582 0.2955667 0.4392655 -0.2196309 -0.6472431 + 3 0.1007075 -0.1400627 0.0157826 0.0370521 -0.0426943 0.2151494 + 7 8 9 10 11 12 + 1 0.4693107 0.0135063 -0.2635049 -0.0758664 0.0922033 0.4380352 + 2 0.0588687 0.0552594 0.3822107 -0.0104054 -0.0281750 0.0407033 + 3 0.1597575 -0.4642562 0.1497031 0.4590042 -0.4572487 0.2133802 + 13 14 15 16 17 + 1 -0.1748503 0.0486055 -0.0376134 0.1332046 -0.4659765 + 2 -0.4430796 0.0140411 0.0247472 0.4443686 -0.1154186 + 3 0.1167048 -0.4959197 0.4809185 -0.1550125 -0.1929658 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3607105 4.4533837 3.4206958 -2.2067226 -4.1668573 -7.0837766 + 2 2.4227985 1.1116945 -1.4462453 2.7626204 2.0074854 -11.6128327 + 3 0.4718878 1.0215269 -0.3303606 -1.7049722 0.1807011 1.9391178 + 7 8 9 10 11 12 + 1 3.8455576 0.4926647 -1.6379284 -0.4978447 1.3477580 3.7443353 + 2 0.9936477 1.1334147 3.5537530 -0.0603799 -0.8016481 -0.1475068 + 3 1.1099424 -3.7447350 1.0592093 5.0284429 -3.6626287 1.5351425 + 13 14 15 16 17 + 1 -0.7043764 0.2065125 -0.9098963 0.4164953 -4.0807110 + 2 -3.9870966 0.0216818 0.6670812 3.8284419 -0.4469096 + 3 0.8678645 -5.1103799 3.8902518 -1.1308635 -1.4201472 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3607105 4.4533837 3.4206958 -2.2067226 -4.1668573 -7.0837766 + 2 2.4227985 1.1116945 -1.4462453 2.7626204 2.0074854 -11.6128327 + 3 0.4718878 1.0215269 -0.3303606 -1.7049722 0.1807011 1.9391178 + 7 8 9 10 11 12 + 1 3.8455576 0.4926647 -1.6379284 -0.4978447 1.3477580 3.7443353 + 2 0.9936477 1.1334147 3.5537530 -0.0603799 -0.8016481 -0.1475068 + 3 1.1099424 -3.7447350 1.0592093 5.0284429 -3.6626287 1.5351425 + 13 14 15 16 17 + 1 -0.7043764 0.2065125 -0.9098963 0.4164953 -4.0807110 + 2 -3.9870966 0.0216818 0.6670812 3.8284419 -0.4469096 + 3 0.8678645 -5.1103799 3.8902518 -1.1308635 -1.4201472 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165598 -0.0264956 0.0436945 -0.0017586 -0.0360618 0.0341357 + 2 0.0672887 -0.0094470 -0.0572250 -0.0432155 0.0453925 0.0704251 + 3 -0.0203703 0.0360930 -0.0039633 -0.0259210 0.0102636 -0.0233205 + 7 8 9 10 11 12 + 1 -0.0817600 -0.0028646 0.0451650 0.0138458 -0.0172147 -0.0769402 + 2 -0.0110329 -0.0112373 -0.0673908 0.0018745 0.0066131 -0.0062902 + 3 -0.0274963 0.0805958 -0.0257057 -0.0877440 0.0795917 -0.0369759 + 13 14 15 16 17 + 1 0.0296093 -0.0075215 0.0076530 -0.0218872 0.0818412 + 2 0.0782230 -0.0012472 -0.0051933 -0.0769552 0.0194173 + 3 -0.0200458 0.0884000 -0.0835644 0.0265927 0.0335702 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000008 0.0000242 -0.0000135 -0.0001928 -0.0000011 0.0001880 + 2 0.0000299 -0.0001005 -0.0000031 -0.0000805 -0.0000851 0.0002209 + 3 0.0000448 -0.0000275 0.0000353 0.0001420 -0.0000588 -0.0000844 + 7 8 9 10 11 12 + 1 0.0000075 0.0000067 -0.0000018 -0.0000417 0.0000000 -0.0000030 + 2 -0.0000206 -0.0000013 -0.0000023 -0.0000126 0.0000075 -0.0000158 + 3 0.0000079 -0.0000149 0.0000108 0.0000245 -0.0000207 -0.0000114 + 13 14 15 16 17 + 1 -0.0000207 0.0000266 0.0000174 -0.0000098 0.0000145 + 2 -0.0000066 -0.0000105 0.0000409 0.0000158 0.0000239 + 3 -0.0000160 -0.0000559 0.0000145 0.0000056 0.0000043 + Max gradient component = 2.209E-04 + RMS gradient = 6.166E-05 + Gradient time: CPU 71.07 s wall 71.02 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2516582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.4091277563 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47306 function pairs ( 56924 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2024180597 1.84E-05 + 2 -272.2021812707 2.50E-06 + 3 -272.2021814045 1.70E-06 + 4 -272.2021814537 5.32E-07 + 5 -272.2021814724 2.76E-07 + 6 -272.2021814840 1.39E-07 + 7 -272.2021814870 9.52E-08 + 8 -272.2021814881 4.87E-08 + 9 -272.2021814882 3.68E-08 + 10 -272.2021814881 3.51E-08 + 11 -272.2021814878 3.31E-08 + 12 -272.2021814884 2.89E-08 + 13 -272.2021814913 1.91E-08 + 14 -272.2021814923 7.38E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 957.81 s wall 964.09 s + SCF energy in the final basis set = -272.2021814923 + Total energy in the final basis set = -272.2021814923 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.567 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.815 + 1.831 1.858 2.099 2.164 2.403 2.405 2.418 2.466 + 2.530 2.544 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.297 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.306 5.344 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.865 5.915 6.667 6.811 6.824 + 7.254 7.284 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.839 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.508 5.550 5.577 5.594 + 5.609 5.641 5.651 5.667 5.861 5.919 6.616 6.897 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.238 + 24.306 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680273 -0.004105 + 2 C -0.090784 0.030095 + 3 C -0.635979 0.005522 + 4 C -0.273873 -0.056287 + 5 C -0.664245 0.077307 + 6 O -0.117597 0.890734 + 7 H 0.206770 0.001988 + 8 H 0.225388 0.000003 + 9 H 0.190138 -0.000585 + 10 H 0.277751 0.001826 + 11 H 0.206027 -0.000022 + 12 H 0.197530 -0.001250 + 13 H 0.208261 0.001331 + 14 H 0.300179 0.037396 + 15 H 0.225567 -0.003859 + 16 H 0.206795 0.020634 + 17 H 0.218347 -0.000728 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7327 Y -2.0357 Z 0.2731 + Tot 2.1808 + Quadrupole Moments (Debye-Ang) + XX -40.1421 XY -3.4468 YY -42.8278 + XZ 0.4714 YZ 0.4428 ZZ -39.4135 + Octopole Moments (Debye-Ang^2) + XXX 5.7708 XXY -3.6659 XYY -2.1994 + YYY 0.1931 XXZ -1.1705 XYZ 0.1727 + YYZ 0.0386 XZZ 1.8656 YZZ 1.0308 + ZZZ 0.2002 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1144 XXXY 1.3965 XXYY -150.4841 + XYYY -4.0860 YYYY -334.3644 XXXZ 6.9276 + XXYZ -0.0192 XYYZ 0.9206 YYYZ -0.3249 + XXZZ -99.1113 XYZZ 0.8049 YYZZ -72.6557 + XZZZ -2.2000 YZZZ 1.0281 ZZZZ -88.5838 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2733282 2.6797356 6.2382850 -1.2849957 -6.5631674 -7.3616655 + 2 6.8254816 0.7128142 -5.3522392 1.4501958 5.1617290 -12.4765556 + 3 -0.8989497 3.9012066 -0.5921317 -4.4901238 0.9191245 1.9464004 + 7 8 9 10 11 12 + 1 2.1462716 0.5805241 -0.4630017 0.0586188 1.0102055 2.2116358 + 2 0.8426899 0.8566281 2.1734055 0.0632574 -0.5868378 -0.3001554 + 3 0.6096214 -2.0997036 0.6315009 2.6198646 -2.0477657 0.8616052 + 13 14 15 16 17 + 1 0.0572865 -0.1034252 -0.8887933 -0.2680556 -2.3227869 + 2 -2.2658782 0.0511502 0.5869678 2.2115203 0.0458265 + 3 0.5063440 -2.6514824 2.1312523 -0.6359483 -0.7108148 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2733282 2.6797356 6.2382850 -1.2849957 -6.5631674 -7.3616655 + 2 6.8254816 0.7128142 -5.3522392 1.4501958 5.1617290 -12.4765556 + 3 -0.8989497 3.9012066 -0.5921317 -4.4901238 0.9191245 1.9464004 + 7 8 9 10 11 12 + 1 2.1462716 0.5805241 -0.4630017 0.0586188 1.0102055 2.2116358 + 2 0.8426899 0.8566281 2.1734055 0.0632574 -0.5868378 -0.3001554 + 3 0.6096214 -2.0997036 0.6315009 2.6198646 -2.0477657 0.8616052 + 13 14 15 16 17 + 1 0.0572865 -0.1034252 -0.8887933 -0.2680556 -2.3227869 + 2 -2.2658782 0.0511502 0.5869678 2.2115203 0.0458265 + 3 0.5063440 -2.6514824 2.1312523 -0.6359483 -0.7108148 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5519535 -7.2327934 -9.4763607 3.3469522 10.5945492 14.7076854 + 2 -8.9569823 -1.8812014 6.5591684 -4.6155982 -6.9974705 24.6731440 + 3 0.3470324 -4.8163265 0.9096494 6.1837905 -1.0686301 -4.0772600 + 7 8 9 10 11 12 + 1 -6.3792894 -1.0839527 2.3191888 0.5014057 -2.4330188 -6.3173702 + 2 -1.8841593 -2.0343508 -6.0419629 0.0056931 1.4101255 0.4134995 + 3 -1.8517960 6.2281407 -1.8146568 -8.0197872 6.0882681 -2.5733038 + 13 14 15 16 17 + 1 0.7922504 -0.1438395 1.8284965 -0.2594257 6.7874757 + 2 6.6182632 -0.0837713 -1.2739542 -6.4076347 0.4971918 + 3 -1.4710823 8.1689046 -6.4187681 1.8951253 2.2906998 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977515 0.1253345 -0.2272569 0.1555715 0.1741663 -0.3070964 + 2 -0.3587815 0.0674044 0.2956047 0.4402106 -0.2194656 -0.6479850 + 3 0.1006794 -0.1402245 0.0158448 0.0369466 -0.0426238 0.2153170 + 7 8 9 10 11 12 + 1 0.4692854 0.0135157 -0.2634914 -0.0758801 0.0921899 0.4380291 + 2 0.0588604 0.0552735 0.3821984 -0.0104184 -0.0281779 0.0406776 + 3 0.1597507 -0.4642404 0.1496964 0.4589655 -0.4572375 0.2133832 + 13 14 15 16 17 + 1 -0.1748471 0.0485907 -0.0375821 0.1331977 -0.4659752 + 2 -0.4430795 0.0139219 0.0247698 0.4443995 -0.1154130 + 3 0.1167132 -0.4958851 0.4809275 -0.1550123 -0.1930006 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3598217 4.4543135 3.4216093 -2.2157293 -4.1695294 -7.0731284 + 2 2.4230140 1.1104215 -1.4453017 2.7686818 2.0097522 -11.6192812 + 3 0.4716584 1.0191700 -0.3293534 -1.7046441 0.1818461 1.9389056 + 7 8 9 10 11 12 + 1 3.8455001 0.4927860 -1.6378607 -0.4980426 1.3478363 3.7446416 + 2 0.9936257 1.1336875 3.5537469 -0.0604248 -0.8017168 -0.1477495 + 3 1.1099260 -3.7448062 1.0591760 5.0287198 -3.6628781 1.5352811 + 13 14 15 16 17 + 1 -0.7043163 0.2062228 -0.9097508 0.4161663 -4.0805402 + 2 -3.9875356 0.0199525 0.6674532 3.8286783 -0.4470040 + 3 0.8680565 -5.1100152 3.8901699 -1.1307555 -1.4204569 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3598217 4.4543135 3.4216093 -2.2157293 -4.1695294 -7.0731284 + 2 2.4230140 1.1104215 -1.4453017 2.7686818 2.0097522 -11.6192812 + 3 0.4716584 1.0191700 -0.3293534 -1.7046441 0.1818461 1.9389056 + 7 8 9 10 11 12 + 1 3.8455001 0.4927860 -1.6378607 -0.4980426 1.3478363 3.7446416 + 2 0.9936257 1.1336875 3.5537469 -0.0604248 -0.8017168 -0.1477495 + 3 1.1099260 -3.7448062 1.0591760 5.0287198 -3.6628781 1.5352811 + 13 14 15 16 17 + 1 -0.7043163 0.2062228 -0.9097508 0.4161663 -4.0805402 + 2 -3.9875356 0.0199525 0.6674532 3.8286783 -0.4470040 + 3 0.8680565 -5.1100152 3.8901699 -1.1307555 -1.4204569 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165736 -0.0264878 0.0437062 -0.0016710 -0.0360527 0.0340054 + 2 0.0672952 -0.0093948 -0.0572334 -0.0433097 0.0453450 0.0704880 + 3 -0.0203661 0.0361307 -0.0039776 -0.0259258 0.0102489 -0.0233195 + 7 8 9 10 11 12 + 1 -0.0817571 -0.0028663 0.0451630 0.0138474 -0.0172129 -0.0769403 + 2 -0.0110310 -0.0112402 -0.0673889 0.0018766 0.0066144 -0.0062851 + 3 -0.0274958 0.0805947 -0.0257047 -0.0877415 0.0795910 -0.0369771 + 13 14 15 16 17 + 1 0.0296078 -0.0075199 0.0076476 -0.0218838 0.0818407 + 2 0.0782237 -0.0012182 -0.0051993 -0.0769604 0.0194180 + 3 -0.0200470 0.0883875 -0.0835660 0.0265910 0.0335772 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000185 0.0001024 -0.0000170 0.0001277 -0.0000340 -0.0001994 + 2 0.0000270 0.0000438 -0.0000012 0.0001803 -0.0001099 -0.0001898 + 3 0.0000544 -0.0000437 0.0000315 0.0000433 -0.0000345 0.0000435 + 7 8 9 10 11 12 + 1 0.0000106 0.0000069 -0.0000020 -0.0000508 -0.0000001 -0.0000039 + 2 -0.0000143 -0.0000018 -0.0000010 -0.0000161 0.0000073 -0.0000128 + 3 0.0000063 -0.0000147 0.0000119 0.0000212 -0.0000222 -0.0000114 + 13 14 15 16 17 + 1 -0.0000186 0.0000289 0.0000178 -0.0000011 0.0000140 + 2 -0.0000062 0.0000351 0.0000373 0.0000030 0.0000194 + 3 -0.0000156 -0.0000906 0.0000156 0.0000002 0.0000047 + Max gradient component = 1.994E-04 + RMS gradient = 5.954E-05 + Gradient time: CPU 72.00 s wall 72.06 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3806494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3716585218 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9131 shell pairs + There are 47291 function pairs ( 56906 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2018569649 2.19E-05 + 2 -272.2021810468 2.87E-06 + 3 -272.2021811524 1.64E-06 + 4 -272.2021811857 4.73E-07 + 5 -272.2021811927 2.06E-07 + 6 -272.2021811962 9.15E-08 + 7 -272.2021811970 6.08E-08 + 8 -272.2021811974 3.33E-08 + 9 -272.2021811979 2.91E-08 + 10 -272.2021811985 2.80E-08 + 11 -272.2021811994 2.56E-08 + 12 -272.2021812010 2.16E-08 + 13 -272.2021812026 1.55E-08 + 14 -272.2021812037 5.45E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 946.65 s wall 954.78 s + SCF energy in the final basis set = -272.2021812037 + Total energy in the final basis set = -272.2021812037 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.550 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.369 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.098 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.510 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.200 5.240 5.305 5.343 + 5.366 5.404 5.407 5.507 5.548 5.563 5.585 5.608 + 5.640 5.650 5.666 5.862 5.912 6.663 6.811 6.823 + 7.253 7.283 7.567 24.066 24.116 24.181 24.238 24.309 + 49.781 + + Beta MOs + -- Occupied -- +-19.584 -10.556 -10.507 -10.506 -10.493 -10.486 -1.095 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.460 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.850 1.888 2.112 2.170 2.403 2.411 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.014 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.856 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.183 5.235 5.288 5.331 + 5.355 5.386 5.411 5.444 5.507 5.550 5.577 5.593 + 5.609 5.640 5.651 5.667 5.858 5.916 6.612 6.896 + 6.987 7.254 7.363 7.554 24.066 24.115 24.181 24.237 + 24.304 49.781 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680285 -0.004112 + 2 C -0.090677 0.029880 + 3 C -0.635993 0.005509 + 4 C -0.274069 -0.056181 + 5 C -0.664383 0.076788 + 6 O -0.117520 0.891432 + 7 H 0.206782 0.001971 + 8 H 0.225390 0.000003 + 9 H 0.190158 -0.000582 + 10 H 0.277739 0.001827 + 11 H 0.206029 -0.000022 + 12 H 0.197512 -0.001244 + 13 H 0.208264 0.001335 + 14 H 0.300343 0.037332 + 15 H 0.225586 -0.003841 + 16 H 0.206762 0.020607 + 17 H 0.218362 -0.000703 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7354 Y -2.0363 Z 0.2738 + Tot 2.1823 + Quadrupole Moments (Debye-Ang) + XX -40.1486 XY -3.4470 YY -42.8304 + XZ 0.4711 YZ 0.4425 ZZ -39.4128 + Octopole Moments (Debye-Ang^2) + XXX 5.7334 XXY -3.6780 XYY -2.2159 + YYY 0.1696 XXZ -1.1724 XYZ 0.1714 + YYZ 0.0405 XZZ 1.8581 YZZ 1.0232 + ZZZ 0.2043 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2359 XXXY 1.3475 XXYY -150.5307 + XYYY -4.1349 YYYY -334.4658 XXXZ 6.9231 + XXYZ -0.0229 XYYZ 0.9217 YYYZ -0.3195 + XXZZ -99.1283 XYZZ 0.7891 YYZZ -72.6732 + XZZZ -2.1971 YZZZ 1.0265 ZZZZ -88.5735 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2728664 2.6775470 6.2370099 -1.2878071 -6.5615164 -7.3564128 + 2 6.8249347 0.7113918 -5.3518751 1.4379919 5.1604145 -12.4611017 + 3 -0.8989109 3.9007330 -0.5920831 -4.4846361 0.9190841 1.9410460 + 7 8 9 10 11 12 + 1 2.1462190 0.5804711 -0.4630297 0.0584530 1.0100878 2.2115497 + 2 0.8426506 0.8565639 2.1733233 0.0631415 -0.5867916 -0.3001309 + 3 0.6096163 -2.0996612 0.6314934 2.6196387 -2.0476967 0.8615914 + 13 14 15 16 17 + 1 0.0571475 -0.1033980 -0.8886124 -0.2679789 -2.3225962 + 2 -2.2656668 0.0509665 0.5868812 2.2114051 0.0459010 + 3 0.5063203 -2.6509512 2.1311471 -0.6359293 -0.7108018 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2728664 2.6775470 6.2370099 -1.2878071 -6.5615164 -7.3564128 + 2 6.8249347 0.7113918 -5.3518751 1.4379919 5.1604145 -12.4611017 + 3 -0.8989109 3.9007330 -0.5920831 -4.4846361 0.9190841 1.9410460 + 7 8 9 10 11 12 + 1 2.1462190 0.5804711 -0.4630297 0.0584530 1.0100878 2.2115497 + 2 0.8426506 0.8565639 2.1733233 0.0631415 -0.5867916 -0.3001309 + 3 0.6096163 -2.0996612 0.6314934 2.6196387 -2.0476967 0.8615914 + 13 14 15 16 17 + 1 0.0571475 -0.1033980 -0.8886124 -0.2679789 -2.3225962 + 2 -2.2656668 0.0509665 0.5868812 2.2114051 0.0459010 + 3 0.5063203 -2.6509512 2.1311471 -0.6359293 -0.7108018 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5522695 -7.2297629 -9.4740402 3.3487432 10.5910233 14.7048047 + 2 -8.9567100 -1.8826428 6.5586740 -4.5937821 -6.9970360 24.6539224 + 3 0.3471528 -4.8162295 0.9101186 6.1740257 -1.0679287 -4.0694986 + 7 8 9 10 11 12 + 1 -6.3792708 -1.0837694 2.3192866 0.5017700 -2.4327660 -6.3171580 + 2 -1.8841993 -2.0341284 -6.0418325 0.0060156 1.4100326 0.4132669 + 3 -1.8517395 6.2280279 -1.8146730 -8.0193868 6.0880892 -2.5732321 + 13 14 15 16 17 + 1 0.7923909 -0.1442046 1.8281744 -0.2598226 6.7868710 + 2 6.6177431 -0.0863595 -1.2734396 -6.4068369 0.4973124 + 3 -1.4709092 8.1687773 -6.4183393 1.8952238 2.2905215 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976758 0.1254269 -0.2272460 0.1554149 0.1741411 -0.3071719 + 2 -0.3587273 0.0676601 0.2955870 0.4389543 -0.2192936 -0.6473190 + 3 0.1006807 -0.1401753 0.0158101 0.0373915 -0.0426341 0.2149082 + 7 8 9 10 11 12 + 1 0.4693033 0.0135093 -0.2634997 -0.0758797 0.0921917 0.4380335 + 2 0.0588695 0.0552677 0.3822086 -0.0104255 -0.0281796 0.0406931 + 3 0.1597513 -0.4642506 0.1497024 0.4589978 -0.4572434 0.2133833 + 13 14 15 16 17 + 1 -0.1748472 0.0486163 -0.0375877 0.1332152 -0.4659443 + 2 -0.4430779 0.0141062 0.0247514 0.4443510 -0.1154260 + 3 0.1167041 -0.4959231 0.4809014 -0.1550210 -0.1929835 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3605233 4.4533199 3.4205619 -2.2149146 -4.1675703 -7.0750598 + 2 2.4232484 1.1129556 -1.4451563 2.7597372 2.0103948 -11.6154425 + 3 0.4714889 1.0195078 -0.3298400 -1.7005878 0.1811675 1.9366676 + 7 8 9 10 11 12 + 1 3.8455156 0.4926609 -1.6379231 -0.4982359 1.3476991 3.7445128 + 2 0.9936926 1.1335344 3.5536890 -0.0606236 -0.8016679 -0.1475564 + 3 1.1098753 -3.7447264 1.0591935 5.0285177 -3.6627618 1.5352230 + 13 14 15 16 17 + 1 -0.7043185 0.2065313 -0.9096089 0.4164653 -4.0801588 + 2 -3.9872271 0.0225174 0.6670469 3.8280408 -0.4471833 + 3 0.8679146 -5.1103440 3.8898720 -1.1308615 -1.4203063 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3605233 4.4533199 3.4205619 -2.2149146 -4.1675703 -7.0750598 + 2 2.4232484 1.1129556 -1.4451563 2.7597372 2.0103948 -11.6154425 + 3 0.4714889 1.0195078 -0.3298400 -1.7005878 0.1811675 1.9366676 + 7 8 9 10 11 12 + 1 3.8455156 0.4926609 -1.6379231 -0.4982359 1.3476991 3.7445128 + 2 0.9936926 1.1335344 3.5536890 -0.0606236 -0.8016679 -0.1475564 + 3 1.1098753 -3.7447264 1.0591935 5.0285177 -3.6627618 1.5352230 + 13 14 15 16 17 + 1 -0.7043185 0.2065313 -0.9096089 0.4164653 -4.0801588 + 2 -3.9872271 0.0225174 0.6670469 3.8280408 -0.4471833 + 3 0.8679146 -5.1103440 3.8898720 -1.1308615 -1.4203063 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165578 -0.0265033 0.0437056 -0.0016589 -0.0360557 0.0340386 + 2 0.0672863 -0.0094469 -0.0572303 -0.0431521 0.0453214 0.0704404 + 3 -0.0203650 0.0361199 -0.0039702 -0.0259835 0.0102552 -0.0232845 + 7 8 9 10 11 12 + 1 -0.0817593 -0.0028650 0.0451643 0.0138497 -0.0172127 -0.0769406 + 2 -0.0110332 -0.0112389 -0.0673903 0.0018790 0.0066144 -0.0062883 + 3 -0.0274952 0.0805956 -0.0257056 -0.0877442 0.0795916 -0.0369769 + 13 14 15 16 17 + 1 0.0296076 -0.0075249 0.0076477 -0.0218883 0.0818373 + 2 0.0782230 -0.0012596 -0.0051940 -0.0769522 0.0194213 + 3 -0.0200454 0.0884028 -0.0835635 0.0265937 0.0335751 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000023 0.0000276 -0.0000088 -0.0002226 0.0000221 0.0001988 + 2 0.0000322 -0.0000822 -0.0000006 -0.0002508 -0.0001989 0.0004996 + 3 0.0000466 -0.0000440 0.0000355 0.0002097 -0.0000559 -0.0001613 + 7 8 9 10 11 12 + 1 0.0000078 0.0000070 -0.0000017 -0.0000429 -0.0000001 -0.0000026 + 2 -0.0000198 -0.0000013 -0.0000019 -0.0000130 0.0000079 -0.0000155 + 3 0.0000082 -0.0000147 0.0000107 0.0000231 -0.0000211 -0.0000113 + 13 14 15 16 17 + 1 -0.0000198 0.0000201 0.0000131 -0.0000093 0.0000090 + 2 -0.0000058 -0.0000289 0.0000460 0.0000078 0.0000254 + 3 -0.0000156 -0.0000382 0.0000177 0.0000056 0.0000049 + Max gradient component = 4.996E-04 + RMS gradient = 1.029E-04 + Gradient time: CPU 73.01 s wall 72.89 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3786494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.4187876338 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9133 shell pairs + There are 47327 function pairs ( 56954 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2026017813 3.01E-05 + 2 -272.2021809436 3.75E-06 + 3 -272.2021811669 2.07E-06 + 4 -272.2021812278 6.12E-07 + 5 -272.2021812452 3.53E-07 + 6 -272.2021812555 1.50E-07 + 7 -272.2021812572 9.26E-08 + 8 -272.2021812583 3.83E-08 + 9 -272.2021812583 2.49E-08 + 10 -272.2021812585 2.12E-08 + 11 -272.2021812578 1.93E-08 + 12 -272.2021812574 1.84E-08 + 13 -272.2021812562 1.56E-08 + 14 -272.2021812566 7.55E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 953.50 s wall 959.75 s + SCF energy in the final basis set = -272.2021812566 + Total energy in the final basis set = -272.2021812566 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.574 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.567 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.973 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.815 + 1.831 1.859 2.099 2.164 2.403 2.405 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.748 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.876 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.306 5.344 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.866 5.916 6.668 6.811 6.824 + 7.254 7.284 7.568 24.067 24.116 24.181 24.239 24.312 + 49.783 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.513 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.839 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.981 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.508 5.550 5.578 5.594 + 5.609 5.641 5.651 5.667 5.862 5.920 6.617 6.897 + 6.988 7.256 7.365 7.554 24.066 24.115 24.181 24.238 + 24.306 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680273 -0.004104 + 2 C -0.090484 0.030145 + 3 C -0.636022 0.005511 + 4 C -0.274103 -0.056372 + 5 C -0.664137 0.077590 + 6 O -0.117675 0.890369 + 7 H 0.206769 0.001989 + 8 H 0.225391 0.000002 + 9 H 0.190129 -0.000587 + 10 H 0.277688 0.001828 + 11 H 0.206008 -0.000023 + 12 H 0.197524 -0.001248 + 13 H 0.208244 0.001318 + 14 H 0.300104 0.037452 + 15 H 0.225637 -0.003867 + 16 H 0.206810 0.020733 + 17 H 0.218390 -0.000735 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7340 Y -2.0351 Z 0.2732 + Tot 2.1806 + Quadrupole Moments (Debye-Ang) + XX -40.1452 XY -3.4483 YY -42.8236 + XZ 0.4720 YZ 0.4436 ZZ -39.4133 + Octopole Moments (Debye-Ang^2) + XXX 5.7477 XXY -3.6679 XYY -2.2025 + YYY 0.2206 XXZ -1.1693 XYZ 0.1748 + YYZ 0.0393 XZZ 1.8604 YZZ 1.0369 + ZZZ 0.1994 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2017 XXXY 1.3759 XXYY -150.4852 + XYYY -4.0747 YYYY -334.2490 XXXZ 6.9297 + XXYZ -0.0159 XYYZ 0.9236 YYYZ -0.3232 + XXZZ -99.1244 XYZZ 0.8041 YYZZ -72.6386 + XZZZ -2.1991 YZZZ 1.0286 ZZZZ -88.5855 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2736223 2.6802482 6.2373619 -1.2768058 -6.5629504 -7.3698764 + 2 6.8252724 0.7115330 -5.3529558 1.4514085 5.1644810 -12.4785566 + 3 -0.8989519 3.9011405 -0.5920924 -4.4921532 0.9191889 1.9485091 + 7 8 9 10 11 12 + 1 2.1462876 0.5805637 -0.4629511 0.0587119 1.0101196 2.2115744 + 2 0.8426604 0.8565997 2.1734091 0.0631142 -0.5869159 -0.3002046 + 3 0.6096209 -2.0997061 0.6315033 2.6198429 -2.0477088 0.8615941 + 13 14 15 16 17 + 1 0.0569416 -0.1030898 -0.8887619 -0.2680035 -2.3229925 + 2 -2.2658834 0.0510254 0.5872041 2.2116601 0.0461483 + 3 0.5063026 -2.6516467 2.1314319 -0.6359698 -0.7109053 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2736223 2.6802482 6.2373619 -1.2768058 -6.5629504 -7.3698764 + 2 6.8252724 0.7115330 -5.3529558 1.4514085 5.1644810 -12.4785566 + 3 -0.8989519 3.9011405 -0.5920924 -4.4921532 0.9191889 1.9485091 + 7 8 9 10 11 12 + 1 2.1462876 0.5805637 -0.4629511 0.0587119 1.0101196 2.2115744 + 2 0.8426604 0.8565997 2.1734091 0.0631142 -0.5869159 -0.3002046 + 3 0.6096209 -2.0997061 0.6315033 2.6198429 -2.0477088 0.8615941 + 13 14 15 16 17 + 1 0.0569416 -0.1030898 -0.8887619 -0.2680035 -2.3229925 + 2 -2.2658834 0.0510254 0.5872041 2.2116601 0.0461483 + 3 0.5063026 -2.6516467 2.1314319 -0.6359698 -0.7109053 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5524202 -7.2333386 -9.4756252 3.3298815 10.5935179 14.7253539 + 2 -8.9563130 -1.8786683 6.5609816 -4.6197775 -6.9969277 24.6721913 + 3 0.3466140 -4.8183738 0.9101622 6.1904781 -1.0681989 -4.0819752 + 7 8 9 10 11 12 + 1 -6.3793534 -1.0839942 2.3191478 0.5009105 -2.4330005 -6.3171354 + 2 -1.8840823 -2.0341962 -6.0420321 0.0055752 1.4101815 0.4134902 + 3 -1.8518696 6.2281567 -1.8146753 -8.0196972 6.0880833 -2.5732120 + 13 14 15 16 17 + 1 0.7926521 -0.1441495 1.8287798 -0.2594961 6.7882696 + 2 6.6181406 -0.0827445 -1.2742270 -6.4081838 0.4965919 + 3 -1.4709920 8.1690827 -6.4193473 1.8951436 2.2906207 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977636 0.1253048 -0.2271996 0.1564024 0.1742356 -0.3079553 + 2 -0.3587912 0.0674026 0.2955850 0.4405209 -0.2198034 -0.6479081 + 3 0.1007060 -0.1401100 0.0158166 0.0366032 -0.0426827 0.2155597 + 7 8 9 10 11 12 + 1 0.4692926 0.0135127 -0.2634966 -0.0758666 0.0922014 0.4380309 + 2 0.0588594 0.0552652 0.3822004 -0.0103982 -0.0281734 0.0406877 + 3 0.1597570 -0.4642459 0.1496971 0.4589719 -0.4572428 0.2133802 + 13 14 15 16 17 + 1 -0.1748501 0.0485803 -0.0376080 0.1331868 -0.4660076 + 2 -0.4430813 0.0138569 0.0247657 0.4444174 -0.1154056 + 3 0.1167139 -0.4958815 0.4809447 -0.1550040 -0.1929832 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3600016 4.4543645 3.4217460 -2.2075479 -4.1688014 -7.0818366 + 2 2.4225589 1.1091532 -1.4463863 2.7715732 2.0068380 -11.6166696 + 3 0.4720559 1.0212124 -0.3298846 -1.7090900 0.1813983 1.9413832 + 7 8 9 10 11 12 + 1 3.8455413 0.4927903 -1.6378660 -0.4976489 1.3478945 3.7444657 + 2 0.9935781 1.1335681 3.5538105 -0.0601790 -0.8016984 -0.1476996 + 3 1.1099945 -3.7448146 1.0591917 5.0286463 -3.6627446 1.5352024 + 13 14 15 16 17 + 1 -0.7043726 0.2062109 -0.9100406 0.4161939 -4.0810946 + 2 -3.9874067 0.0191215 0.6674882 3.8290806 -0.4467309 + 3 0.8680069 -5.1100476 3.8905500 -1.1307597 -1.4203005 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3600016 4.4543645 3.4217460 -2.2075479 -4.1688014 -7.0818366 + 2 2.4225589 1.1091532 -1.4463863 2.7715732 2.0068380 -11.6166696 + 3 0.4720559 1.0212124 -0.3298846 -1.7090900 0.1813983 1.9413832 + 7 8 9 10 11 12 + 1 3.8455413 0.4927903 -1.6378660 -0.4976489 1.3478945 3.7444657 + 2 0.9935781 1.1335681 3.5538105 -0.0601790 -0.8016984 -0.1476996 + 3 1.1099945 -3.7448146 1.0591917 5.0286463 -3.6627446 1.5352024 + 13 14 15 16 17 + 1 -0.7043726 0.2062109 -0.9100406 0.4161939 -4.0810946 + 2 -3.9874067 0.0191215 0.6674882 3.8290806 -0.4467309 + 3 0.8680069 -5.1100476 3.8905500 -1.1307597 -1.4203005 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165756 -0.0264799 0.0436950 -0.0017706 -0.0360591 0.0341025 + 2 0.0672977 -0.0093949 -0.0572282 -0.0433733 0.0454162 0.0704730 + 3 -0.0203714 0.0361034 -0.0039705 -0.0258624 0.0102570 -0.0233559 + 7 8 9 10 11 12 + 1 -0.0817578 -0.0028659 0.0451637 0.0138435 -0.0172149 -0.0769399 + 2 -0.0110307 -0.0112386 -0.0673893 0.0018720 0.0066131 -0.0062870 + 3 -0.0274969 0.0805950 -0.0257048 -0.0877413 0.0795911 -0.0369762 + 13 14 15 16 17 + 1 0.0296095 -0.0075166 0.0076529 -0.0218826 0.0818446 + 2 0.0782238 -0.0012058 -0.0051987 -0.0769633 0.0194140 + 3 -0.0200473 0.0883845 -0.0835670 0.0265902 0.0335723 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000157 0.0000990 -0.0000217 0.0001596 -0.0000575 -0.0002118 + 2 0.0000248 0.0000257 -0.0000037 0.0003518 0.0000041 -0.0004700 + 3 0.0000527 -0.0000275 0.0000313 -0.0000242 -0.0000375 0.0001208 + 7 8 9 10 11 12 + 1 0.0000103 0.0000066 -0.0000022 -0.0000496 -0.0000000 -0.0000043 + 2 -0.0000150 -0.0000018 -0.0000013 -0.0000157 0.0000070 -0.0000132 + 3 0.0000059 -0.0000149 0.0000120 0.0000226 -0.0000218 -0.0000115 + 13 14 15 16 17 + 1 -0.0000196 0.0000353 0.0000222 -0.0000015 0.0000196 + 2 -0.0000070 0.0000535 0.0000322 0.0000110 0.0000177 + 3 -0.0000159 -0.0001085 0.0000123 0.0000002 0.0000040 + Max gradient component = 4.700E-04 + RMS gradient = 9.652E-05 + Gradient time: CPU 72.73 s wall 72.65 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0511269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3988830598 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2020682165 1.40E-05 + 2 -272.2021815075 1.58E-06 + 3 -272.2021815671 9.80E-07 + 4 -272.2021815840 3.45E-07 + 5 -272.2021815917 2.23E-07 + 6 -272.2021815964 1.20E-07 + 7 -272.2021815987 8.46E-08 + 8 -272.2021816010 6.18E-08 + 9 -272.2021816025 5.77E-08 + 10 -272.2021816047 5.46E-08 + 11 -272.2021816084 4.91E-08 + 12 -272.2021816158 3.28E-08 + 13 -272.2021816197 1.31E-08 + 14 -272.2021816203 4.76E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 959.80 s wall 966.32 s + SCF energy in the final basis set = -272.2021816203 + Total energy in the final basis set = -272.2021816203 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.815 + 1.831 1.858 2.099 2.164 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.706 3.711 3.734 + 3.746 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.344 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.865 5.915 6.666 6.811 6.824 + 7.254 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.508 5.550 5.577 5.594 + 5.609 5.641 5.651 5.667 5.860 5.919 6.615 6.897 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680279 -0.004128 + 2 C -0.090375 0.030000 + 3 C -0.636054 0.005505 + 4 C -0.274148 -0.056353 + 5 C -0.664284 0.077257 + 6 O -0.117637 0.890754 + 7 H 0.206774 0.001975 + 8 H 0.225376 0.000000 + 9 H 0.190143 -0.000584 + 10 H 0.277644 0.001836 + 11 H 0.206021 -0.000021 + 12 H 0.197516 -0.001243 + 13 H 0.208268 0.001320 + 14 H 0.300307 0.037619 + 15 H 0.225565 -0.003858 + 16 H 0.206796 0.020641 + 17 H 0.218365 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7340 Y -2.0358 Z 0.2725 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1473 XY -3.4476 YY -42.8276 + XZ 0.4693 YZ 0.4420 ZZ -39.4115 + Octopole Moments (Debye-Ang^2) + XXX 5.7416 XXY -3.6739 XYY -2.2071 + YYY 0.1939 XXZ -1.1798 XYZ 0.1704 + YYZ 0.0341 XZZ 1.8617 YZZ 1.0326 + ZZZ 0.1850 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2246 XXXY 1.3592 XXYY -150.5065 + XYYY -4.1028 YYYY -334.3603 XXXZ 6.8996 + XXYZ -0.0322 XYYZ 0.9130 YYYZ -0.3423 + XXZZ -99.1244 XYZZ 0.7986 YYZZ -72.6524 + XZZZ -2.2203 YZZZ 1.0038 ZZZZ -88.5743 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732625 2.6786271 6.2372298 -1.2805804 -6.5622207 -7.3647644 + 2 6.8251240 0.7112588 -5.3524107 1.4484516 5.1623935 -12.4735518 + 3 -0.8986784 3.9018454 -0.5915298 -4.4843556 0.9202347 1.9375111 + 7 8 9 10 11 12 + 1 2.1462505 0.5805373 -0.4629930 0.0584587 1.0101666 2.2115496 + 2 0.8426532 0.8566042 2.1733612 0.0630258 -0.5868477 -0.3001691 + 3 0.6096418 -2.0996590 0.6315300 2.6197635 -2.0476631 0.8616296 + 13 14 15 16 17 + 1 0.0570120 -0.1030603 -0.8886500 -0.2679925 -2.3228329 + 2 -2.2657663 0.0513441 0.5869002 2.2115528 0.0460763 + 3 0.5064449 -2.6514505 2.1313445 -0.6358865 -0.7107226 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732625 2.6786271 6.2372298 -1.2805804 -6.5622207 -7.3647644 + 2 6.8251240 0.7112588 -5.3524107 1.4484516 5.1623935 -12.4735518 + 3 -0.8986784 3.9018454 -0.5915298 -4.4843556 0.9202347 1.9375111 + 7 8 9 10 11 12 + 1 2.1462505 0.5805373 -0.4629930 0.0584587 1.0101666 2.2115496 + 2 0.8426532 0.8566042 2.1733612 0.0630258 -0.5868477 -0.3001691 + 3 0.6096418 -2.0996590 0.6315300 2.6197635 -2.0476631 0.8616296 + 13 14 15 16 17 + 1 0.0570120 -0.1030603 -0.8886500 -0.2679925 -2.3228329 + 2 -2.2657663 0.0513441 0.5869002 2.2115528 0.0460763 + 3 0.5064449 -2.6514505 2.1313445 -0.6358865 -0.7107226 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5522706 -7.2311429 -9.4758588 3.3379039 10.5924790 14.7164103 + 2 -8.9567217 -1.8803118 6.5600414 -4.6143935 -6.9969626 24.6689948 + 3 0.3463612 -4.8183961 0.9101020 6.1696435 -1.0706677 -4.0581063 + 7 8 9 10 11 12 + 1 -6.3792560 -1.0839595 2.3192420 0.5015361 -2.4328575 -6.3170652 + 2 -1.8840297 -2.0342374 -6.0418903 0.0057431 1.4101304 0.4133808 + 3 -1.8518635 6.2280926 -1.8147625 -8.0194774 6.0879328 -2.5733727 + 13 14 15 16 17 + 1 0.7925863 -0.1441831 1.8283807 -0.2597165 6.7877720 + 2 6.6179233 -0.0831255 -1.2737746 -6.4075537 0.4967871 + 3 -1.4712361 8.1688561 -6.4189693 1.8953035 2.2905598 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977285 0.1253534 -0.2271621 0.1559649 0.1741917 -0.3076128 + 2 -0.3587447 0.0675386 0.2955752 0.4401116 -0.2195699 -0.6478721 + 3 0.1006923 -0.1401748 0.0157403 0.0375968 -0.0426280 0.2146389 + 7 8 9 10 11 12 + 1 0.4692954 0.0135140 -0.2634992 -0.0758754 0.0921830 0.4380298 + 2 0.0588572 0.0552688 0.3822020 -0.0104000 -0.0281796 0.0406909 + 3 0.1597560 -0.4642502 0.1497023 0.4589760 -0.4572356 0.2133897 + 13 14 15 16 17 + 1 -0.1748456 0.0485729 -0.0375945 0.1332028 -0.4659897 + 2 -0.4430824 0.0138515 0.0247722 0.4443934 -0.1154127 + 3 0.1167125 -0.4958226 0.4809358 -0.1550260 -0.1930035 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3601768 4.4537133 3.4220891 -2.2115454 -4.1684302 -7.0781695 + 2 2.4230818 1.1108899 -1.4459806 2.7692817 2.0086846 -11.6181837 + 3 0.4720460 1.0205756 -0.3303215 -1.6968866 0.1827570 1.9292932 + 7 8 9 10 11 12 + 1 3.8454768 0.4927801 -1.6379158 -0.4980092 1.3477198 3.7444222 + 2 0.9935329 1.1336011 3.5537154 -0.0602558 -0.8017095 -0.1476294 + 3 1.1099687 -3.7447942 1.0592472 5.0285069 -3.6626461 1.5353196 + 13 14 15 16 17 + 1 -0.7043816 0.2062295 -0.9097669 0.4163877 -4.0807766 + 2 -3.9873030 0.0192109 0.6673371 3.8285730 -0.4468463 + 3 0.8681094 -5.1100611 3.8902709 -1.1309789 -1.4204060 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3601768 4.4537133 3.4220891 -2.2115454 -4.1684302 -7.0781695 + 2 2.4230818 1.1108899 -1.4459806 2.7692817 2.0086846 -11.6181837 + 3 0.4720460 1.0205756 -0.3303215 -1.6968866 0.1827570 1.9292932 + 7 8 9 10 11 12 + 1 3.8454768 0.4927801 -1.6379158 -0.4980092 1.3477198 3.7444222 + 2 0.9935329 1.1336011 3.5537154 -0.0602558 -0.8017095 -0.1476294 + 3 1.1099687 -3.7447942 1.0592472 5.0285069 -3.6626461 1.5353196 + 13 14 15 16 17 + 1 -0.7043816 0.2062295 -0.9097669 0.4163877 -4.0807766 + 2 -3.9873030 0.0192109 0.6673371 3.8285730 -0.4468463 + 3 0.8681094 -5.1100611 3.8902709 -1.1309789 -1.4204060 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165679 -0.0264934 0.0436867 -0.0017093 -0.0360542 0.0340667 + 2 0.0672889 -0.0094209 -0.0572273 -0.0433170 0.0453690 0.0704873 + 3 -0.0203678 0.0361204 -0.0039551 -0.0260115 0.0102502 -0.0232425 + 7 8 9 10 11 12 + 1 -0.0817579 -0.0028660 0.0451644 0.0138477 -0.0172115 -0.0769397 + 2 -0.0110303 -0.0112392 -0.0673892 0.0018733 0.0066145 -0.0062876 + 3 -0.0274964 0.0805956 -0.0257057 -0.0877419 0.0795897 -0.0369780 + 13 14 15 16 17 + 1 0.0296083 -0.0075160 0.0076497 -0.0218861 0.0818428 + 2 0.0782237 -0.0012049 -0.0051984 -0.0769582 0.0194164 + 3 -0.0200474 0.0883849 -0.0835668 0.0265951 0.0335770 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000080 0.0000573 -0.0000153 0.0000336 -0.0000343 -0.0000696 + 2 0.0000283 -0.0000454 -0.0000020 0.0001344 -0.0000854 -0.0001256 + 3 0.0000533 -0.0000295 0.0000359 -0.0000133 -0.0000539 0.0000944 + 7 8 9 10 11 12 + 1 0.0000088 0.0000059 -0.0000015 -0.0000422 0.0000003 -0.0000032 + 2 -0.0000167 -0.0000025 -0.0000009 -0.0000137 0.0000081 -0.0000145 + 3 0.0000067 -0.0000152 0.0000113 0.0000271 -0.0000223 -0.0000118 + 13 14 15 16 17 + 1 -0.0000206 0.0000431 0.0000190 -0.0000046 0.0000155 + 2 -0.0000047 0.0000760 0.0000365 0.0000072 0.0000208 + 3 -0.0000167 -0.0000932 0.0000152 0.0000073 0.0000047 + Max gradient component = 1.344E-04 + RMS gradient = 4.337E-05 + Gradient time: CPU 71.36 s wall 71.34 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0531269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3915328873 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9131 shell pairs + There are 47291 function pairs ( 56906 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2019937046 1.73E-05 + 2 -272.2021813651 2.01E-06 + 3 -272.2021814478 9.96E-07 + 4 -272.2021814671 4.05E-07 + 5 -272.2021814759 2.16E-07 + 6 -272.2021814810 1.47E-07 + 7 -272.2021814845 1.18E-07 + 8 -272.2021814894 1.03E-07 + 9 -272.2021814933 9.66E-08 + 10 -272.2021815008 8.84E-08 + 11 -272.2021815162 7.17E-08 + 12 -272.2021815354 4.18E-08 + 13 -272.2021815396 1.56E-08 + 14 -272.2021815394 6.42E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 972.81 s wall 979.55 s + SCF energy in the final basis set = -272.2021815394 + Total energy in the final basis set = -272.2021815394 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.098 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.200 5.240 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.863 5.914 6.665 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.310 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.112 2.170 2.403 2.411 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.183 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.859 5.917 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680280 -0.004088 + 2 C -0.090789 0.030028 + 3 C -0.635962 0.005516 + 4 C -0.274021 -0.056203 + 5 C -0.664238 0.077122 + 6 O -0.117557 0.891048 + 7 H 0.206777 0.001985 + 8 H 0.225406 0.000005 + 9 H 0.190144 -0.000586 + 10 H 0.277783 0.001819 + 11 H 0.206016 -0.000024 + 12 H 0.197521 -0.001249 + 13 H 0.208240 0.001333 + 14 H 0.300139 0.037165 + 15 H 0.225659 -0.003850 + 16 H 0.206776 0.020698 + 17 H 0.218387 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7354 Y -2.0356 Z 0.2744 + Tot 2.1817 + Quadrupole Moments (Debye-Ang) + XX -40.1465 XY -3.4477 YY -42.8265 + XZ 0.4739 YZ 0.4441 ZZ -39.4146 + Octopole Moments (Debye-Ang^2) + XXX 5.7395 XXY -3.6719 XYY -2.2113 + YYY 0.1962 XXZ -1.1620 XYZ 0.1758 + YYZ 0.0456 XZZ 1.8568 YZZ 1.0275 + ZZZ 0.2186 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2129 XXXY 1.3644 XXYY -150.5093 + XYYY -4.1067 YYYY -334.3545 XXXZ 6.9532 + XXYZ -0.0066 XYYZ 0.9323 YYYZ -0.3005 + XXZZ -99.1283 XYZZ 0.7946 YYZZ -72.6593 + XZZZ -2.1759 YZZZ 1.0513 ZZZZ -88.5848 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732259 2.6791665 6.2371420 -1.2840482 -6.5622446 -7.3615089 + 2 6.8250830 0.7116662 -5.3524200 1.4409345 5.1624982 -12.4660888 + 3 -0.8991842 3.9000276 -0.5926456 -4.4924167 0.9180381 1.9520275 + 7 8 9 10 11 12 + 1 2.1462561 0.5804975 -0.4629878 0.0587062 1.0100407 2.2115745 + 2 0.8426579 0.8565593 2.1733711 0.0632301 -0.5868598 -0.3001663 + 3 0.6095954 -2.0997083 0.6314667 2.6197180 -2.0477424 0.8615559 + 13 14 15 16 17 + 1 0.0570770 -0.1034274 -0.8887241 -0.2679899 -2.3227554 + 2 -2.2657840 0.0506486 0.5871850 2.2115123 0.0459728 + 3 0.5061779 -2.6511471 2.1312342 -0.6360126 -0.7109844 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732259 2.6791665 6.2371420 -1.2840482 -6.5622446 -7.3615089 + 2 6.8250830 0.7116662 -5.3524200 1.4409345 5.1624982 -12.4660888 + 3 -0.8991842 3.9000276 -0.5926456 -4.4924167 0.9180381 1.9520275 + 7 8 9 10 11 12 + 1 2.1462561 0.5804975 -0.4629878 0.0587062 1.0100407 2.2115745 + 2 0.8426579 0.8565593 2.1733711 0.0632301 -0.5868598 -0.3001663 + 3 0.6095954 -2.0997083 0.6314667 2.6197180 -2.0477424 0.8615559 + 13 14 15 16 17 + 1 0.0570770 -0.1034274 -0.8887241 -0.2679899 -2.3227554 + 2 -2.2657840 0.0506486 0.5871850 2.2115123 0.0459728 + 3 0.5061779 -2.6511471 2.1312342 -0.6360126 -0.7109844 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5524304 -7.2319696 -9.4738005 3.3407215 10.5920761 14.7137497 + 2 -8.9563054 -1.8810059 6.5596186 -4.5991675 -6.9969948 24.6571177 + 3 0.3474066 -4.8161924 0.9101741 6.1948037 -1.0654530 -4.0933348 + 7 8 9 10 11 12 + 1 -6.3793684 -1.0838026 2.3191930 0.5011465 -2.4329097 -6.3172275 + 2 -1.8842544 -2.0340861 -6.0419735 0.0058508 1.4100813 0.4133766 + 3 -1.8517442 6.2280908 -1.8145854 -8.0196037 6.0882393 -2.5730702 + 13 14 15 16 17 + 1 0.7924578 -0.1441677 1.8285712 -0.2596056 6.7873661 + 2 6.6179581 -0.0859769 -1.2738916 -6.4074641 0.4971170 + 3 -1.4706656 8.1690084 -6.4187162 1.8950622 2.2905804 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977105 0.1253792 -0.2272837 0.1558533 0.1741840 -0.3075155 + 2 -0.3587739 0.0675243 0.2955965 0.4393660 -0.2195272 -0.6473571 + 3 0.1006944 -0.1401115 0.0158868 0.0364001 -0.0426892 0.2158281 + 7 8 9 10 11 12 + 1 0.4693005 0.0135079 -0.2634972 -0.0758710 0.0922102 0.4380345 + 2 0.0588719 0.0552641 0.3822070 -0.0104238 -0.0281732 0.0406900 + 3 0.1597521 -0.4642462 0.1496972 0.4589934 -0.4572506 0.2133737 + 13 14 15 16 17 + 1 -0.1748517 0.0486235 -0.0376010 0.1331995 -0.4659620 + 2 -0.4430766 0.0141116 0.0247448 0.4443747 -0.1154189 + 3 0.1167056 -0.4959821 0.4809102 -0.1549989 -0.1929629 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3603594 4.4539830 3.4202129 -2.2109049 -4.1679559 -7.0787413 + 2 2.4227299 1.1112249 -1.4455663 2.7620402 2.0085456 -11.6139405 + 3 0.4714978 1.0201313 -0.3293986 -1.7127525 0.1798023 1.9487409 + 7 8 9 10 11 12 + 1 3.8455802 0.4926697 -1.6378738 -0.4978776 1.3478745 3.7445557 + 2 0.9937401 1.1335004 3.5537834 -0.0605498 -0.8016545 -0.1476268 + 3 1.1098998 -3.7447457 1.0591377 5.0286545 -3.6628600 1.5351046 + 13 14 15 16 17 + 1 -0.7043105 0.2065096 -0.9098807 0.4162746 -4.0804747 + 2 -3.9873286 0.0224257 0.6671977 3.8285460 -0.4470675 + 3 0.8678126 -5.1103351 3.8901504 -1.1306408 -1.4201991 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3603594 4.4539830 3.4202129 -2.2109049 -4.1679559 -7.0787413 + 2 2.4227299 1.1112249 -1.4455663 2.7620402 2.0085456 -11.6139405 + 3 0.4714978 1.0201313 -0.3293986 -1.7127525 0.1798023 1.9487409 + 7 8 9 10 11 12 + 1 3.8455802 0.4926697 -1.6378738 -0.4978776 1.3478745 3.7445557 + 2 0.9937401 1.1335004 3.5537834 -0.0605498 -0.8016545 -0.1476268 + 3 1.1098998 -3.7447457 1.0591377 5.0286545 -3.6628600 1.5351046 + 13 14 15 16 17 + 1 -0.7043105 0.2065096 -0.9098807 0.4162746 -4.0804747 + 2 -3.9873286 0.0224257 0.6671977 3.8285460 -0.4470675 + 3 0.8678126 -5.1103351 3.8901504 -1.1306408 -1.4201991 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165654 -0.0264899 0.0437141 -0.0017203 -0.0360604 0.0340745 + 2 0.0672950 -0.0094209 -0.0572312 -0.0432084 0.0453686 0.0704261 + 3 -0.0203686 0.0361031 -0.0039857 -0.0258350 0.0102622 -0.0233976 + 7 8 9 10 11 12 + 1 -0.0817592 -0.0028649 0.0451636 0.0138455 -0.0172161 -0.0769409 + 2 -0.0110336 -0.0112384 -0.0673904 0.0018778 0.0066130 -0.0062876 + 3 -0.0274956 0.0805949 -0.0257047 -0.0877435 0.0795930 -0.0369751 + 13 14 15 16 17 + 1 0.0296088 -0.0075255 0.0076509 -0.0218849 0.0818392 + 2 0.0782230 -0.0012604 -0.0051943 -0.0769572 0.0194190 + 3 -0.0200454 0.0884026 -0.0835637 0.0265887 0.0335704 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000098 0.0000692 -0.0000152 -0.0000986 -0.0000007 0.0000584 + 2 0.0000286 -0.0000114 -0.0000024 -0.0000352 -0.0001095 0.0001573 + 3 0.0000460 -0.0000418 0.0000310 0.0001996 -0.0000395 -0.0001359 + 7 8 9 10 11 12 + 1 0.0000093 0.0000076 -0.0000023 -0.0000502 -0.0000004 -0.0000037 + 2 -0.0000182 -0.0000007 -0.0000024 -0.0000150 0.0000068 -0.0000142 + 3 0.0000075 -0.0000145 0.0000114 0.0000186 -0.0000207 -0.0000111 + 13 14 15 16 17 + 1 -0.0000187 0.0000125 0.0000163 -0.0000063 0.0000131 + 2 -0.0000081 -0.0000514 0.0000417 0.0000116 0.0000224 + 3 -0.0000149 -0.0000533 0.0000149 -0.0000015 0.0000043 + Max gradient component = 1.996E-04 + RMS gradient = 5.165E-05 + Gradient time: CPU 72.56 s wall 72.60 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2724257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3992728136 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2024181427 1.15E-05 + 2 -272.2021810863 1.61E-06 + 3 -272.2021811274 8.82E-07 + 4 -272.2021811381 2.67E-07 + 5 -272.2021811402 1.31E-07 + 6 -272.2021811422 8.04E-08 + 7 -272.2021811434 6.01E-08 + 8 -272.2021811447 5.19E-08 + 9 -272.2021811465 4.75E-08 + 10 -272.2021811482 4.50E-08 + 11 -272.2021811514 3.89E-08 + 12 -272.2021811566 2.54E-08 + 13 -272.2021811585 1.14E-08 + 14 -272.2021811590 4.86E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 947.40 s wall 956.00 s + SCF energy in the final basis set = -272.2021811590 + Total energy in the final basis set = -272.2021811590 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.876 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.235 4.248 4.296 4.335 4.366 4.380 + 4.402 4.411 4.425 4.444 4.459 4.488 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.344 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.667 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.946 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.379 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.508 5.550 5.578 5.594 + 5.609 5.641 5.651 5.668 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.067 24.115 24.181 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680572 -0.004102 + 2 C -0.090714 0.030012 + 3 C -0.635873 0.005511 + 4 C -0.274033 -0.056276 + 5 C -0.664259 0.077189 + 6 O -0.117605 0.890902 + 7 H 0.207108 0.001976 + 8 H 0.225336 0.000002 + 9 H 0.190139 -0.000585 + 10 H 0.277718 0.001827 + 11 H 0.206011 -0.000023 + 12 H 0.197503 -0.001246 + 13 H 0.208251 0.001327 + 14 H 0.300218 0.037386 + 15 H 0.225604 -0.003854 + 16 H 0.206786 0.020671 + 17 H 0.218379 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7353 Y -2.0360 Z 0.2732 + Tot 2.1819 + Quadrupole Moments (Debye-Ang) + XX -40.1458 XY -3.4465 YY -42.8259 + XZ 0.4721 YZ 0.4436 ZZ -39.4121 + Octopole Moments (Debye-Ang^2) + XXX 5.7335 XXY -3.6757 XYY -2.2146 + YYY 0.1900 XXZ -1.1716 XYZ 0.1721 + YYZ 0.0387 XZZ 1.8557 YZZ 1.0281 + ZZZ 0.2009 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1839 XXXY 1.3739 XXYY -150.4944 + XYYY -4.0862 YYYY -334.3428 XXXZ 6.9283 + XXYZ -0.0177 XYYZ 0.9254 YYYZ -0.3186 + XXZZ -99.1170 XYZZ 0.8019 YYZZ -72.6527 + XZZZ -2.1948 YZZZ 1.0292 ZZZZ -88.5782 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2711861 2.6787917 6.2372562 -1.2823599 -6.5622795 -7.3631569 + 2 6.8247461 0.7112186 -5.3524751 1.4446463 5.1624349 -12.4698588 + 3 -0.9001548 3.9009448 -0.5920950 -4.4884082 0.9191329 1.9447703 + 7 8 9 10 11 12 + 1 2.1485307 0.5805213 -0.4630649 0.0585752 1.0101132 2.2115789 + 2 0.8433860 0.8565800 2.1734234 0.0631084 -0.5868580 -0.3001612 + 3 0.6109297 -2.0997534 0.6314983 2.6197559 -2.0477050 0.8615923 + 13 14 15 16 17 + 1 0.0570486 -0.1032481 -0.8886936 -0.2680010 -2.3227981 + 2 -2.2657796 0.0509906 0.5870410 2.2115338 0.0460235 + 3 0.5063114 -2.6513046 2.1312916 -0.6359519 -0.7108543 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2711861 2.6787917 6.2372562 -1.2823599 -6.5622795 -7.3631569 + 2 6.8247461 0.7112186 -5.3524751 1.4446463 5.1624349 -12.4698588 + 3 -0.9001548 3.9009448 -0.5920950 -4.4884082 0.9191329 1.9447703 + 7 8 9 10 11 12 + 1 2.1485307 0.5805213 -0.4630649 0.0585752 1.0101132 2.2115789 + 2 0.8433860 0.8565800 2.1734234 0.0631084 -0.5868580 -0.3001612 + 3 0.6109297 -2.0997534 0.6314983 2.6197559 -2.0477050 0.8615923 + 13 14 15 16 17 + 1 0.0570486 -0.1032481 -0.8886936 -0.2680010 -2.3227981 + 2 -2.2657796 0.0509906 0.5870410 2.2115338 0.0460235 + 3 0.5063114 -2.6513046 2.1312916 -0.6359519 -0.7108543 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5473392 -7.2323565 -9.4752210 3.3393211 10.5923668 14.7150695 + 2 -8.9542620 -1.8795778 6.5590141 -4.6072843 -6.9967773 24.6630812 + 3 0.3511454 -4.8178543 0.9097751 6.1826808 -1.0681642 -4.0757004 + 7 8 9 10 11 12 + 1 -6.3815069 -1.0840148 2.3175283 0.5013186 -2.4328438 -6.3171557 + 2 -1.8863359 -2.0342263 -6.0420244 0.0057311 1.4101774 0.4134655 + 3 -1.8548906 6.2279679 -1.8152116 -8.0196130 6.0881400 -2.5732498 + 13 14 15 16 17 + 1 0.7924329 -0.1440902 1.8285178 -0.2595961 6.7875693 + 2 6.6179100 -0.0844283 -1.2738389 -6.4075419 0.4969178 + 3 -1.4709207 8.1689430 -6.4188479 1.8952247 2.2905757 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0982987 0.1255216 -0.2272083 0.1558841 0.1741794 -0.3075587 + 2 -0.3590353 0.0675424 0.2956796 0.4397579 -0.2195594 -0.6476112 + 3 0.1003088 -0.1401142 0.0158390 0.0369653 -0.0426512 0.2152332 + 7 8 9 10 11 12 + 1 0.4695837 0.0135417 -0.2633739 -0.0758722 0.0921930 0.4380317 + 2 0.0590053 0.0552744 0.3822234 -0.0104082 -0.0281837 0.0406853 + 3 0.1600428 -0.4642238 0.1497453 0.4589885 -0.4572483 0.2133847 + 13 14 15 16 17 + 1 -0.1748429 0.0485946 -0.0375982 0.1331981 -0.4659748 + 2 -0.4430767 0.0139760 0.0247593 0.4443838 -0.1154132 + 3 0.1167071 -0.4959018 0.4809215 -0.1550142 -0.1929827 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3572961 4.4545913 3.4214633 -2.2111608 -4.1682266 -7.0784309 + 2 2.4212103 1.1101994 -1.4449742 2.7661982 2.0084333 -11.6160527 + 3 0.4688890 1.0208750 -0.3295101 -1.7052246 0.1813810 1.9389959 + 7 8 9 10 11 12 + 1 3.8457495 0.4928306 -1.6362543 -0.4979140 1.3477504 3.7444826 + 2 0.9950313 1.1336104 3.5537610 -0.0603197 -0.8017433 -0.1477181 + 3 1.1116454 -3.7445943 1.0596810 5.0286351 -3.6628001 1.5352382 + 13 14 15 16 17 + 1 -0.7042651 0.2062916 -0.9098590 0.4162783 -4.0806230 + 2 -3.9872826 0.0207054 0.6672740 3.8285911 -0.4469239 + 3 0.8679328 -5.1102037 3.8902150 -1.1308479 -1.4203078 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3572961 4.4545913 3.4214633 -2.2111608 -4.1682266 -7.0784309 + 2 2.4212103 1.1101994 -1.4449742 2.7661982 2.0084333 -11.6160527 + 3 0.4688890 1.0208750 -0.3295101 -1.7052246 0.1813810 1.9389959 + 7 8 9 10 11 12 + 1 3.8457495 0.4928306 -1.6362543 -0.4979140 1.3477504 3.7444826 + 2 0.9950313 1.1336104 3.5537610 -0.0603197 -0.8017433 -0.1477181 + 3 1.1116454 -3.7445943 1.0596810 5.0286351 -3.6628001 1.5352382 + 13 14 15 16 17 + 1 -0.7042651 0.2062916 -0.9098590 0.4162783 -4.0806230 + 2 -3.9872826 0.0207054 0.6672740 3.8285911 -0.4469239 + 3 0.8679328 -5.1102037 3.8902150 -1.1308479 -1.4203078 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0166610 -0.0265070 0.0436963 -0.0017151 -0.0360574 0.0340698 + 2 0.0673300 -0.0094131 -0.0572444 -0.0432704 0.0453712 0.0704559 + 3 -0.0202965 0.0361044 -0.0039756 -0.0259174 0.0102547 -0.0233197 + 7 8 9 10 11 12 + 1 -0.0818017 -0.0028680 0.0451346 0.0138461 -0.0172130 -0.0769401 + 2 -0.0110572 -0.0112394 -0.0673885 0.0018741 0.0066146 -0.0062871 + 3 -0.0275485 0.0805908 -0.0257129 -0.0877430 0.0795921 -0.0369771 + 13 14 15 16 17 + 1 0.0296074 -0.0075197 0.0076506 -0.0218847 0.0818408 + 2 0.0782228 -0.0012312 -0.0051965 -0.0769581 0.0194171 + 3 -0.0200459 0.0883936 -0.0835651 0.0265924 0.0335737 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004948 0.0000411 -0.0000135 -0.0000305 -0.0000173 -0.0000072 + 2 -0.0000109 -0.0000305 -0.0000000 0.0000478 -0.0000972 0.0000144 + 3 -0.0001081 -0.0000443 0.0000334 0.0000958 -0.0000469 -0.0000207 + 7 8 9 10 11 12 + 1 0.0005553 0.0000108 -0.0000303 -0.0000463 -0.0000001 -0.0000025 + 2 0.0000296 -0.0000009 -0.0000051 -0.0000143 0.0000071 -0.0000156 + 3 0.0001788 -0.0000128 0.0000001 0.0000235 -0.0000214 -0.0000117 + 13 14 15 16 17 + 1 -0.0000192 0.0000282 0.0000176 -0.0000054 0.0000142 + 2 -0.0000061 0.0000126 0.0000391 0.0000088 0.0000214 + 3 -0.0000152 -0.0000734 0.0000151 0.0000031 0.0000046 + Max gradient component = 5.553E-04 + RMS gradient = 1.123E-04 + Gradient time: CPU 74.45 s wall 74.40 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2744257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3911611489 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2018968034 1.51E-05 + 2 -272.2021810850 2.51E-06 + 3 -272.2021811614 1.56E-06 + 4 -272.2021811904 3.49E-07 + 5 -272.2021811916 8.99E-08 + 6 -272.2021811916 3.65E-08 + 7 -272.2021811916 1.39E-08 + 8 -272.2021811903 3.09E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 545.74 s wall 549.38 s + SCF energy in the final basis set = -272.2021811903 + Total energy in the final basis set = -272.2021811903 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.563 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.305 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.929 3.946 3.961 3.976 3.986 4.002 4.011 4.039 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.225 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.563 5.584 5.608 + 5.640 5.650 5.664 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.180 24.238 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.073 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.856 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.245 4.292 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.640 5.650 5.666 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679985 -0.004113 + 2 C -0.090454 0.030018 + 3 C -0.636141 0.005508 + 4 C -0.274133 -0.056276 + 5 C -0.664262 0.077188 + 6 O -0.117589 0.890901 + 7 H 0.206443 0.001984 + 8 H 0.225446 0.000003 + 9 H 0.190149 -0.000585 + 10 H 0.277709 0.001828 + 11 H 0.206027 -0.000022 + 12 H 0.197533 -0.001246 + 13 H 0.208256 0.001327 + 14 H 0.300225 0.037388 + 15 H 0.225619 -0.003854 + 16 H 0.206786 0.020669 + 17 H 0.218372 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7341 Y -2.0355 Z 0.2737 + Tot 2.1810 + Quadrupole Moments (Debye-Ang) + XX -40.1479 XY -3.4488 YY -42.8281 + XZ 0.4710 YZ 0.4425 ZZ -39.4141 + Octopole Moments (Debye-Ang^2) + XXX 5.7478 XXY -3.6700 XYY -2.2039 + YYY 0.2000 XXZ -1.1700 XYZ 0.1742 + YYZ 0.0410 XZZ 1.8627 YZZ 1.0319 + ZZZ 0.2026 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2530 XXXY 1.3499 XXYY -150.5214 + XYYY -4.1234 YYYY -334.3718 XXXZ 6.9246 + XXYZ -0.0210 XYYZ 0.9198 YYYZ -0.3244 + XXZZ -99.1358 XYZZ 0.7911 YYZZ -72.6592 + XZZZ -2.2014 YZZZ 1.0259 ZZZZ -88.5811 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2752980 2.6790028 6.2371162 -1.2822660 -6.5621861 -7.3631204 + 2 6.8254598 0.7117068 -5.3523556 1.4447459 5.1624582 -12.4697901 + 3 -0.8977118 3.9009286 -0.5920805 -4.4883722 0.9191400 1.9447760 + 7 8 9 10 11 12 + 1 2.1439803 0.5805136 -0.4629160 0.0585896 1.0100941 2.2115452 + 2 0.8419264 0.8565836 2.1733091 0.0631474 -0.5868495 -0.3001742 + 3 0.6083116 -2.0996141 0.6314984 2.6197257 -2.0477005 0.8615933 + 13 14 15 16 17 + 1 0.0570406 -0.1032398 -0.8886806 -0.2679814 -2.3227904 + 2 -2.2657707 0.0510016 0.5870441 2.2115313 0.0460257 + 3 0.5063115 -2.6512932 2.1312872 -0.6359472 -0.7108528 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2752980 2.6790028 6.2371162 -1.2822660 -6.5621861 -7.3631204 + 2 6.8254598 0.7117068 -5.3523556 1.4447459 5.1624582 -12.4697901 + 3 -0.8977118 3.9009286 -0.5920805 -4.4883722 0.9191400 1.9447760 + 7 8 9 10 11 12 + 1 2.1439803 0.5805136 -0.4629160 0.0585896 1.0100941 2.2115452 + 2 0.8419264 0.8565836 2.1733091 0.0631474 -0.5868495 -0.3001742 + 3 0.6083116 -2.0996141 0.6314984 2.6197257 -2.0477005 0.8615933 + 13 14 15 16 17 + 1 0.0570406 -0.1032398 -0.8886806 -0.2679814 -2.3227904 + 2 -2.2657707 0.0510016 0.5870441 2.2115313 0.0460257 + 3 0.5063115 -2.6512932 2.1312872 -0.6359472 -0.7108528 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5573728 -7.2307797 -9.4744382 3.3392647 10.5922063 14.7151201 + 2 -8.9587654 -1.8817568 6.5606543 -4.6062749 -6.9971915 24.6630480 + 3 0.3426180 -4.8166880 0.9104771 6.1816645 -1.0679100 -4.0756927 + 7 8 9 10 11 12 + 1 -6.3771131 -1.0837478 2.3209032 0.5013684 -2.4329275 -6.3171363 + 2 -1.8819572 -2.0340978 -6.0418397 0.0058633 1.4100322 0.4132912 + 3 -1.8487197 6.2282191 -1.8141372 -8.0194678 6.0880357 -2.5731903 + 13 14 15 16 17 + 1 0.7926131 -0.1442356 1.8284312 -0.2597246 6.7875687 + 2 6.6179703 -0.0846494 -1.2738281 -6.4074840 0.4969854 + 3 -1.4709800 8.1689191 -6.4188411 1.8951332 2.2905602 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0971387 0.1252114 -0.2272372 0.1559369 0.1741948 -0.3075710 + 2 -0.3584833 0.0675203 0.2954915 0.4397204 -0.2195373 -0.6476187 + 3 0.1010783 -0.1401754 0.0157895 0.0370386 -0.0426691 0.2152309 + 7 8 9 10 11 12 + 1 0.4690111 0.0134804 -0.2636223 -0.0758745 0.0922004 0.4380327 + 2 0.0587243 0.0552585 0.3821858 -0.0104157 -0.0281690 0.0406956 + 3 0.1594654 -0.4642729 0.1496543 0.4589812 -0.4572382 0.2133786 + 13 14 15 16 17 + 1 -0.1748548 0.0486005 -0.0375970 0.1332042 -0.4659769 + 2 -0.4430824 0.0139859 0.0247577 0.4443847 -0.1154184 + 3 0.1167109 -0.4959029 0.4809246 -0.1550102 -0.1929835 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3632509 4.4531276 3.4208376 -2.2112557 -4.1681757 -7.0785043 + 2 2.4246024 1.1119323 -1.4465807 2.7651154 2.0088064 -11.6160794 + 3 0.4746614 1.0197888 -0.3301873 -1.7043123 0.1811347 1.9389859 + 7 8 9 10 11 12 + 1 3.8453025 0.4926195 -1.6395318 -0.4979768 1.3478477 3.7444945 + 2 0.9922492 1.1334915 3.5537378 -0.0604864 -0.8016188 -0.1475375 + 3 1.1082231 -3.7449487 1.0587046 5.0285256 -3.6627092 1.5351834 + 13 14 15 16 17 + 1 -0.7044287 0.2064242 -0.9097859 0.4163826 -4.0806282 + 2 -3.9873480 0.0209079 0.6672616 3.8285355 -0.4469891 + 3 0.8679882 -5.1101898 3.8902096 -1.1307646 -1.4202932 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3632509 4.4531276 3.4208376 -2.2112557 -4.1681757 -7.0785043 + 2 2.4246024 1.1119323 -1.4465807 2.7651154 2.0088064 -11.6160794 + 3 0.4746614 1.0197888 -0.3301873 -1.7043123 0.1811347 1.9389859 + 7 8 9 10 11 12 + 1 3.8453025 0.4926195 -1.6395318 -0.4979768 1.3478477 3.7444945 + 2 0.9922492 1.1334915 3.5537378 -0.0604864 -0.8016188 -0.1475375 + 3 1.1082231 -3.7449487 1.0587046 5.0285256 -3.6627092 1.5351834 + 13 14 15 16 17 + 1 -0.7044287 0.2064242 -0.9097859 0.4163826 -4.0806282 + 2 -3.9873480 0.0209079 0.6672616 3.8285355 -0.4469891 + 3 0.8679882 -5.1101898 3.8902096 -1.1307646 -1.4202932 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0164724 -0.0264766 0.0437045 -0.0017150 -0.0360570 0.0340717 + 2 0.0672539 -0.0094290 -0.0572139 -0.0432550 0.0453663 0.0704575 + 3 -0.0204398 0.0361198 -0.0039656 -0.0259306 0.0102584 -0.0233196 + 7 8 9 10 11 12 + 1 -0.0817156 -0.0028629 0.0451933 0.0138472 -0.0172147 -0.0769404 + 2 -0.0110068 -0.0112382 -0.0673911 0.0018770 0.0066128 -0.0062882 + 3 -0.0274437 0.0805998 -0.0256975 -0.0877424 0.0795907 -0.0369760 + 13 14 15 16 17 + 1 0.0296098 -0.0075214 0.0076499 -0.0218863 0.0818411 + 2 0.0782239 -0.0012338 -0.0051962 -0.0769575 0.0194182 + 3 -0.0200468 0.0883938 -0.0835654 0.0265913 0.0335736 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005099 0.0000855 -0.0000170 -0.0000351 -0.0000176 -0.0000039 + 2 0.0000675 -0.0000263 -0.0000044 0.0000518 -0.0000980 0.0000172 + 3 0.0002060 -0.0000263 0.0000333 0.0000879 -0.0000460 -0.0000195 + 7 8 9 10 11 12 + 1 -0.0005348 0.0000028 0.0000264 -0.0000461 0.0000000 -0.0000044 + 2 -0.0000642 -0.0000023 0.0000018 -0.0000144 0.0000078 -0.0000131 + 3 -0.0001634 -0.0000168 0.0000226 0.0000222 -0.0000216 -0.0000111 + 13 14 15 16 17 + 1 -0.0000201 0.0000279 0.0000176 -0.0000055 0.0000144 + 2 -0.0000067 0.0000123 0.0000391 0.0000100 0.0000218 + 3 -0.0000163 -0.0000730 0.0000150 0.0000025 0.0000044 + Max gradient component = 5.348E-04 + RMS gradient = 1.149E-04 + Gradient time: CPU 73.73 s wall 73.84 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5267216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3968061964 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2023472875 8.61E-06 + 2 -272.2021815966 1.40E-06 + 3 -272.2021816199 9.10E-07 + 4 -272.2021816296 1.94E-07 + 5 -272.2021816299 5.06E-08 + 6 -272.2021816300 2.08E-08 + 7 -272.2021816300 9.51E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 482.97 s wall 486.74 s + SCF energy in the final basis set = -272.2021816300 + Total energy in the final basis set = -272.2021816300 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.996 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.677 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.596 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680117 -0.004108 + 2 C -0.090594 0.030022 + 3 C -0.636007 0.005508 + 4 C -0.274164 -0.056279 + 5 C -0.664256 0.077189 + 6 O -0.117600 0.890902 + 7 H 0.206686 0.001980 + 8 H 0.225427 0.000003 + 9 H 0.190110 -0.000585 + 10 H 0.277735 0.001827 + 11 H 0.206034 -0.000022 + 12 H 0.197515 -0.001246 + 13 H 0.208260 0.001327 + 14 H 0.300212 0.037387 + 15 H 0.225612 -0.003853 + 16 H 0.206776 0.020669 + 17 H 0.218374 -0.000720 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7347 Y -2.0355 Z 0.2735 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1470 XY -3.4495 YY -42.8281 + XZ 0.4715 YZ 0.4426 ZZ -39.4131 + Octopole Moments (Debye-Ang^2) + XXX 5.7399 XXY -3.6694 XYY -2.2042 + YYY 0.1951 XXZ -1.1709 XYZ 0.1739 + YYZ 0.0412 XZZ 1.8589 YZZ 1.0290 + ZZZ 0.2018 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2161 XXXY 1.3573 XXYY -150.5199 + XYYY -4.1135 YYYY -334.3465 XXXZ 6.9269 + XXYZ -0.0209 XYYZ 0.9199 YYYZ -0.3242 + XXZZ -99.1261 XYZZ 0.7982 YYZZ -72.6533 + XZZZ -2.1982 YZZZ 1.0280 ZZZZ -88.5797 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2728889 2.6786530 6.2371264 -1.2823627 -6.5622444 -7.3631730 + 2 6.8263371 0.7114051 -5.3525670 1.4447072 5.1624690 -12.4698294 + 3 -0.8990618 3.9009441 -0.5921166 -4.4884006 0.9191359 1.9447708 + 7 8 9 10 11 12 + 1 2.1469817 0.5805156 -0.4629333 0.0585629 1.0100994 2.2115686 + 2 0.8415724 0.8566320 2.1733903 0.0631283 -0.5868669 -0.3002020 + 3 0.6097858 -2.0996864 0.6314984 2.6197532 -2.0477153 0.8615966 + 13 14 15 16 17 + 1 0.0570401 -0.1032494 -0.8886886 -0.2679899 -2.3227953 + 2 -2.2657846 0.0509983 0.5870460 2.2115376 0.0460265 + 3 0.5063113 -2.6513022 2.1312898 -0.6359494 -0.7108537 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2728889 2.6786530 6.2371264 -1.2823627 -6.5622444 -7.3631730 + 2 6.8263371 0.7114051 -5.3525670 1.4447072 5.1624690 -12.4698294 + 3 -0.8990618 3.9009441 -0.5921166 -4.4884006 0.9191359 1.9447708 + 7 8 9 10 11 12 + 1 2.1469817 0.5805156 -0.4629333 0.0585629 1.0100994 2.2115686 + 2 0.8415724 0.8566320 2.1733903 0.0631283 -0.5868669 -0.3002020 + 3 0.6097858 -2.0996864 0.6314984 2.6197532 -2.0477153 0.8615966 + 13 14 15 16 17 + 1 0.0570401 -0.1032494 -0.8886886 -0.2679899 -2.3227953 + 2 -2.2657846 0.0509983 0.5870460 2.2115376 0.0460265 + 3 0.5063113 -2.6513022 2.1312898 -0.6359494 -0.7108537 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5509735 -7.2333047 -9.4744494 3.3397154 10.5923453 14.7149480 + 2 -8.9634056 -1.8804842 6.5598818 -4.6072737 -6.9970153 24.6629358 + 3 0.3463649 -4.8176817 0.9101320 6.1822582 -1.0679100 -4.0757286 + 7 8 9 10 11 12 + 1 -6.3809227 -1.0839871 2.3207607 0.5012940 -2.4329709 -6.3171549 + 2 -1.8768913 -2.0342783 -6.0419815 0.0058480 1.4101012 0.4134042 + 3 -1.8518286 6.2280842 -1.8141036 -8.0194545 6.0881245 -2.5731984 + 13 14 15 16 17 + 1 0.7925023 -0.1441083 1.8284605 -0.2597151 6.7875605 + 2 6.6181209 -0.0846129 -1.2738788 -6.4074758 0.4970058 + 3 -1.4709433 8.1690061 -6.4188224 1.8951438 2.2905572 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0978429 0.1254684 -0.2272411 0.1559086 0.1741804 -0.3075512 + 2 -0.3581730 0.0675017 0.2955922 0.4397715 -0.2195525 -0.6476056 + 3 0.1007133 -0.1401355 0.0158165 0.0370022 -0.0426684 0.2152357 + 7 8 9 10 11 12 + 1 0.4694018 0.0135205 -0.2635919 -0.0758677 0.0922026 0.4380298 + 2 0.0582589 0.0552721 0.3822097 -0.0104138 -0.0281744 0.0406940 + 3 0.1597611 -0.4642507 0.1496690 0.4589809 -0.4572395 0.2133793 + 13 14 15 16 17 + 1 -0.1748457 0.0485924 -0.0375970 0.1332079 -0.4659749 + 2 -0.4430880 0.0139840 0.0247605 0.4443821 -0.1154196 + 3 0.1167087 -0.4959013 0.4809212 -0.1550100 -0.1929824 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3593137 4.4557168 3.4208411 -2.2115834 -4.1682401 -7.0783010 + 2 2.4280010 1.1109613 -1.4456750 2.7661056 2.0086318 -11.6159422 + 3 0.4723941 1.0207081 -0.3298288 -1.7048384 0.1811385 1.9390209 + 7 8 9 10 11 12 + 1 3.8463688 0.4928277 -1.6393848 -0.4978799 1.3478842 3.7444942 + 2 0.9880523 1.1336111 3.5537754 -0.0604515 -0.8016661 -0.1476235 + 3 1.1097985 -3.7447561 1.0586621 5.0284846 -3.6627826 1.5351877 + 13 14 15 16 17 + 1 -0.7043240 0.2063135 -0.9098075 0.4163778 -4.0806169 + 2 -3.9874797 0.0208766 0.6673083 3.8285235 -0.4470091 + 3 0.8679541 -5.1102706 3.8901914 -1.1307733 -1.4202903 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3593137 4.4557168 3.4208411 -2.2115834 -4.1682401 -7.0783010 + 2 2.4280010 1.1109613 -1.4456750 2.7661056 2.0086318 -11.6159422 + 3 0.4723941 1.0207081 -0.3298288 -1.7048384 0.1811385 1.9390209 + 7 8 9 10 11 12 + 1 3.8463688 0.4928277 -1.6393848 -0.4978799 1.3478842 3.7444942 + 2 0.9880523 1.1336111 3.5537754 -0.0604515 -0.8016661 -0.1476235 + 3 1.1097985 -3.7447561 1.0586621 5.0284846 -3.6627826 1.5351877 + 13 14 15 16 17 + 1 -0.7043240 0.2063135 -0.9098075 0.4163778 -4.0806169 + 2 -3.9874797 0.0208766 0.6673083 3.8285235 -0.4470091 + 3 0.8679541 -5.1102706 3.8901914 -1.1307733 -1.4202903 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165849 -0.0265222 0.0437053 -0.0017110 -0.0360567 0.0340677 + 2 0.0671824 -0.0094209 -0.0572311 -0.0432689 0.0453689 0.0704547 + 3 -0.0203768 0.0361074 -0.0039711 -0.0259234 0.0102582 -0.0233201 + 7 8 9 10 11 12 + 1 -0.0817739 -0.0028668 0.0451894 0.0138455 -0.0172151 -0.0769398 + 2 -0.0109129 -0.0112402 -0.0673909 0.0018762 0.0066135 -0.0062876 + 3 -0.0274950 0.0805948 -0.0256966 -0.0877409 0.0795913 -0.0369759 + 13 14 15 16 17 + 1 0.0296081 -0.0075198 0.0076501 -0.0218865 0.0818408 + 2 0.0782256 -0.0012334 -0.0051968 -0.0769572 0.0194185 + 3 -0.0200463 0.0883944 -0.0835649 0.0265913 0.0335735 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000289 0.0000112 -0.0000177 -0.0000332 -0.0000157 -0.0000095 + 2 -0.0000580 -0.0000370 0.0000010 0.0000417 -0.0000980 0.0000132 + 3 0.0000337 -0.0000575 0.0000321 0.0000981 -0.0000458 -0.0000213 + 7 8 9 10 11 12 + 1 0.0000557 0.0000100 0.0000401 -0.0000451 0.0000001 -0.0000021 + 2 0.0000794 -0.0000032 0.0000030 -0.0000127 0.0000074 -0.0000149 + 3 0.0000217 -0.0000142 0.0000293 0.0000233 -0.0000217 -0.0000107 + 13 14 15 16 17 + 1 -0.0000192 0.0000284 0.0000174 -0.0000059 0.0000143 + 2 -0.0000057 0.0000126 0.0000392 0.0000101 0.0000221 + 3 -0.0000154 -0.0000736 0.0000151 0.0000025 0.0000044 + Max gradient component = 9.813E-05 + RMS gradient = 3.510E-05 + Gradient time: CPU 71.90 s wall 72.03 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5287216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3936214207 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021374694 4.86E-06 + 2 -272.2021815542 6.94E-07 + 3 -272.2021815608 5.12E-07 + 4 -272.2021815642 9.55E-08 + 5 -272.2021815644 2.30E-08 + 6 -272.2021815653 1.15E-08 + 7 -272.2021815653 7.93E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 475.30 s wall 478.67 s + SCF energy in the final basis set = -272.2021815653 + Total energy in the final basis set = -272.2021815653 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.369 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680438 -0.004108 + 2 C -0.090575 0.030009 + 3 C -0.636008 0.005512 + 4 C -0.274003 -0.056273 + 5 C -0.664265 0.077190 + 6 O -0.117594 0.890901 + 7 H 0.206865 0.001980 + 8 H 0.225355 0.000003 + 9 H 0.190177 -0.000585 + 10 H 0.277693 0.001827 + 11 H 0.206004 -0.000023 + 12 H 0.197522 -0.001246 + 13 H 0.208248 0.001327 + 14 H 0.300232 0.037388 + 15 H 0.225612 -0.003854 + 16 H 0.206796 0.020671 + 17 H 0.218378 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7347 Y -2.0360 Z 0.2734 + Tot 2.1817 + Quadrupole Moments (Debye-Ang) + XX -40.1468 XY -3.4458 YY -42.8259 + XZ 0.4716 YZ 0.4435 ZZ -39.4132 + Octopole Moments (Debye-Ang^2) + XXX 5.7413 XXY -3.6763 XYY -2.2143 + YYY 0.1950 XXZ -1.1707 XYZ 0.1724 + YYZ 0.0385 XZZ 1.8595 YZZ 1.0310 + ZZZ 0.2018 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2207 XXXY 1.3665 XXYY -150.4958 + XYYY -4.0961 YYYY -334.3681 XXXZ 6.9261 + XXYZ -0.0178 XYYZ 0.9253 YYYZ -0.3188 + XXZZ -99.1267 XYZZ 0.7948 YYZZ -72.6586 + XZZZ -2.1980 YZZZ 1.0271 ZZZZ -88.5795 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2736027 2.6791413 6.2372459 -1.2822631 -6.5622211 -7.3631044 + 2 6.8238710 0.7115207 -5.3522638 1.4446852 5.1624241 -12.4698195 + 3 -0.8987998 3.9009294 -0.5920590 -4.4883799 0.9191370 1.9447755 + 7 8 9 10 11 12 + 1 2.1455221 0.5805193 -0.4630475 0.0586019 1.0101080 2.2115555 + 2 0.8437378 0.8565316 2.1733420 0.0631275 -0.5868406 -0.3001334 + 3 0.6094503 -2.0996809 0.6314983 2.6197283 -2.0476902 0.8615889 + 13 14 15 16 17 + 1 0.0570491 -0.1032384 -0.8886855 -0.2679925 -2.3227931 + 2 -2.2657657 0.0509939 0.5870392 2.2115275 0.0460228 + 3 0.5063116 -2.6512956 2.1312891 -0.6359498 -0.7108534 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2736027 2.6791413 6.2372459 -1.2822631 -6.5622211 -7.3631044 + 2 6.8238710 0.7115207 -5.3522638 1.4446852 5.1624241 -12.4698195 + 3 -0.8987998 3.9009294 -0.5920590 -4.4883799 0.9191370 1.9447755 + 7 8 9 10 11 12 + 1 2.1455221 0.5805193 -0.4630475 0.0586019 1.0101080 2.2115555 + 2 0.8437378 0.8565316 2.1733420 0.0631275 -0.5868406 -0.3001334 + 3 0.6094503 -2.0996809 0.6314983 2.6197283 -2.0476902 0.8615889 + 13 14 15 16 17 + 1 0.0570491 -0.1032384 -0.8886855 -0.2679925 -2.3227931 + 2 -2.2657657 0.0509939 0.5870392 2.2115275 0.0460228 + 3 0.5063116 -2.6512956 2.1312891 -0.6359498 -0.7108534 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5537375 -7.2298474 -9.4752045 3.3388804 10.5922204 14.7152416 + 2 -8.9496237 -1.8808474 6.5597815 -4.6062967 -6.9969489 24.6631944 + 3 0.3473897 -4.8168610 0.9101190 6.1820883 -1.0681620 -4.0756679 + 7 8 9 10 11 12 + 1 -6.3776919 -1.0837738 2.3176736 0.5013947 -2.4327989 -6.3171364 + 2 -1.8913905 -2.0340446 -6.0418831 0.0057450 1.4101075 0.4133520 + 3 -1.8517730 6.2281015 -1.8152433 -8.0196231 6.0880496 -2.5732414 + 13 14 15 16 17 + 1 0.7925428 -0.1442199 1.8284870 -0.2596063 6.7875760 + 2 6.6177583 -0.0844661 -1.2737874 -6.4075489 0.4968986 + 3 -1.4709577 8.1688524 -6.4188645 1.8952144 2.2905790 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0975950 0.1252653 -0.2272050 0.1559119 0.1741947 -0.3075785 + 2 -0.3593451 0.0675608 0.2955792 0.4397075 -0.2195447 -0.6476243 + 3 0.1006744 -0.1401542 0.0158120 0.0370017 -0.0426521 0.2152286 + 7 8 9 10 11 12 + 1 0.4691933 0.0135013 -0.2634045 -0.0758791 0.0921908 0.4380346 + 2 0.0594699 0.0552607 0.3821993 -0.0104100 -0.0281782 0.0406869 + 3 0.1597466 -0.4642459 0.1497303 0.4589885 -0.4572468 0.2133839 + 13 14 15 16 17 + 1 -0.1748519 0.0486027 -0.0375982 0.1331943 -0.4659768 + 2 -0.4430709 0.0139780 0.0247565 0.4443864 -0.1154120 + 3 0.1167093 -0.4959031 0.4809247 -0.1550144 -0.1929838 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3612285 4.4520177 3.4214552 -2.2108427 -4.1681555 -7.0786341 + 2 2.4178115 1.1111672 -1.4458749 2.7652183 2.0086037 -11.6161909 + 3 0.4711608 1.0199560 -0.3298674 -1.7046996 0.1813751 1.9389639 + 7 8 9 10 11 12 + 1 3.8446816 0.4926209 -1.6364041 -0.4980126 1.3477125 3.7444822 + 2 0.9992194 1.1334898 3.5537242 -0.0603533 -0.8016953 -0.1476315 + 3 1.1100654 -3.7447859 1.0597218 5.0286732 -3.6627254 1.5352335 + 13 14 15 16 17 + 1 -0.7043691 0.2064045 -0.9098359 0.4162839 -4.0806329 + 2 -3.9871499 0.0207380 0.6672266 3.8286020 -0.4469050 + 3 0.8679671 -5.1101195 3.8902313 -1.1308395 -1.4203110 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3612285 4.4520177 3.4214552 -2.2108427 -4.1681555 -7.0786341 + 2 2.4178115 1.1111672 -1.4458749 2.7652183 2.0086037 -11.6161909 + 3 0.4711608 1.0199560 -0.3298674 -1.7046996 0.1813751 1.9389639 + 7 8 9 10 11 12 + 1 3.8446816 0.4926209 -1.6364041 -0.4980126 1.3477125 3.7444822 + 2 0.9992194 1.1334898 3.5537242 -0.0603533 -0.8016953 -0.1476315 + 3 1.1100654 -3.7447859 1.0597218 5.0286732 -3.6627254 1.5352335 + 13 14 15 16 17 + 1 -0.7043691 0.2064045 -0.9098359 0.4162839 -4.0806329 + 2 -3.9871499 0.0207380 0.6672266 3.8286020 -0.4469050 + 3 0.8679671 -5.1101195 3.8902313 -1.1308395 -1.4203110 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165483 -0.0264616 0.0436955 -0.0017190 -0.0360578 0.0340738 + 2 0.0674014 -0.0094211 -0.0572273 -0.0432566 0.0453686 0.0704588 + 3 -0.0203597 0.0361168 -0.0039700 -0.0259247 0.0102549 -0.0233193 + 7 8 9 10 11 12 + 1 -0.0817431 -0.0028641 0.0451386 0.0138478 -0.0172125 -0.0769408 + 2 -0.0111509 -0.0112374 -0.0673888 0.0018748 0.0066140 -0.0062877 + 3 -0.0274969 0.0805958 -0.0257138 -0.0877445 0.0795915 -0.0369771 + 13 14 15 16 17 + 1 0.0296090 -0.0075213 0.0076505 -0.0218845 0.0818411 + 2 0.0782211 -0.0012316 -0.0051959 -0.0769584 0.0194168 + 3 -0.0200464 0.0883930 -0.0835656 0.0265923 0.0335738 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000469 0.0001154 -0.0000128 -0.0000325 -0.0000193 -0.0000015 + 2 0.0001151 -0.0000198 -0.0000054 0.0000577 -0.0000971 0.0000185 + 3 0.0000655 -0.0000130 0.0000347 0.0000858 -0.0000470 -0.0000191 + 7 8 9 10 11 12 + 1 -0.0000380 0.0000036 -0.0000440 -0.0000473 -0.0000003 -0.0000049 + 2 -0.0001144 0.0000001 -0.0000063 -0.0000160 0.0000074 -0.0000138 + 3 -0.0000076 -0.0000154 -0.0000066 0.0000224 -0.0000213 -0.0000122 + 13 14 15 16 17 + 1 -0.0000201 0.0000277 0.0000178 -0.0000050 0.0000142 + 2 -0.0000071 0.0000123 0.0000390 0.0000086 0.0000212 + 3 -0.0000161 -0.0000728 0.0000150 0.0000031 0.0000046 + Max gradient component = 1.154E-04 + RMS gradient = 4.200E-05 + Gradient time: CPU 74.47 s wall 74.44 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2917540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3963657161 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022435906 4.70E-06 + 2 -272.2021815260 6.82E-07 + 3 -272.2021815331 3.93E-07 + 4 -272.2021815349 1.00E-07 + 5 -272.2021815349 3.16E-08 + 6 -272.2021815346 8.12E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 404.83 s wall 408.06 s + SCF energy in the final basis set = -272.2021815346 + Total energy in the final basis set = -272.2021815346 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.946 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.578 5.594 + 5.609 5.641 5.651 5.668 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680644 -0.004107 + 2 C -0.090435 0.030014 + 3 C -0.636014 0.005509 + 4 C -0.274066 -0.056280 + 5 C -0.664273 0.077192 + 6 O -0.117599 0.890902 + 7 H 0.206973 0.001979 + 8 H 0.225475 0.000003 + 9 H 0.190099 -0.000584 + 10 H 0.277691 0.001827 + 11 H 0.206018 -0.000023 + 12 H 0.197513 -0.001246 + 13 H 0.208264 0.001327 + 14 H 0.300227 0.037391 + 15 H 0.225618 -0.003854 + 16 H 0.206785 0.020669 + 17 H 0.218367 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7350 Y -2.0357 Z 0.2737 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1448 XY -3.4470 YY -42.8265 + XZ 0.4702 YZ 0.4427 ZZ -39.4138 + Octopole Moments (Debye-Ang^2) + XXX 5.7331 XXY -3.6763 XYY -2.2110 + YYY 0.1931 XXZ -1.1675 XYZ 0.1755 + YYZ 0.0396 XZZ 1.8601 YZZ 1.0312 + ZZZ 0.1984 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1918 XXXY 1.3741 XXYY -150.5003 + XYYY -4.0992 YYYY -334.3507 XXXZ 6.9213 + XXYZ -0.0250 XYYZ 0.9208 YYYZ -0.3183 + XXZZ -99.1270 XYZZ 0.7952 YYZZ -72.6572 + XZZZ -2.1919 YZZZ 1.0327 ZZZZ -88.5786 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2720234 2.6789054 6.2371790 -1.2823309 -6.5622364 -7.3631415 + 2 6.8249726 0.7114703 -5.3524441 1.4446858 5.1624460 -12.4698268 + 3 -0.8981070 3.9011001 -0.5920061 -4.4883543 0.9191607 1.9447964 + 7 8 9 10 11 12 + 1 2.1475616 0.5804477 -0.4629904 0.0585975 1.0101014 2.2115616 + 2 0.8428231 0.8565790 2.1733662 0.0631404 -0.5868663 -0.3001638 + 3 0.6084247 -2.0997378 0.6315487 2.6197476 -2.0476992 0.8616102 + 13 14 15 16 17 + 1 0.0570445 -0.1032496 -0.8886849 -0.2679935 -2.3227950 + 2 -2.2657753 0.0509928 0.5870429 2.2115328 0.0460245 + 3 0.5063168 -2.6512969 2.1312926 -0.6359448 -0.7108516 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2720234 2.6789054 6.2371790 -1.2823309 -6.5622364 -7.3631415 + 2 6.8249726 0.7114703 -5.3524441 1.4446858 5.1624460 -12.4698268 + 3 -0.8981070 3.9011001 -0.5920061 -4.4883543 0.9191607 1.9447964 + 7 8 9 10 11 12 + 1 2.1475616 0.5804477 -0.4629904 0.0585975 1.0101014 2.2115616 + 2 0.8428231 0.8565790 2.1733662 0.0631404 -0.5868663 -0.3001638 + 3 0.6084247 -2.0997378 0.6315487 2.6197476 -2.0476992 0.8616102 + 13 14 15 16 17 + 1 0.0570445 -0.1032496 -0.8886849 -0.2679935 -2.3227950 + 2 -2.2657753 0.0509928 0.5870429 2.2115328 0.0460245 + 3 0.5063168 -2.6512969 2.1312926 -0.6359448 -0.7108516 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5474880 -7.2321920 -9.4748479 3.3394520 10.5925802 14.7151415 + 2 -8.9563252 -1.8806379 6.5604894 -4.6069290 -6.9969813 24.6630896 + 3 0.3399410 -4.8167535 0.9103755 6.1817334 -1.0679995 -4.0756711 + 7 8 9 10 11 12 + 1 -6.3827706 -1.0863800 2.3202475 0.5015406 -2.4329182 -6.3171759 + 2 -1.8845893 -2.0343185 -6.0419783 0.0057813 1.4100387 0.4133466 + 3 -1.8441612 6.2270582 -1.8145322 -8.0195678 6.0879930 -2.5732362 + 13 14 15 16 17 + 1 0.7925678 -0.1441390 1.8284354 -0.2596193 6.7875658 + 2 6.6178807 -0.0844674 -1.2738007 -6.4075376 0.4969390 + 3 -1.4710180 8.1689719 -6.4188653 1.8951478 2.2905841 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0981592 0.1254637 -0.2272230 0.1558794 0.1741698 -0.3075660 + 2 -0.3588368 0.0675915 0.2955423 0.4397369 -0.2195470 -0.6476151 + 3 0.1012299 -0.1402120 0.0157911 0.0370209 -0.0426631 0.2152267 + 7 8 9 10 11 12 + 1 0.4695974 0.0136720 -0.2635582 -0.0758867 0.0922004 0.4380393 + 2 0.0589007 0.0552799 0.3822162 -0.0104139 -0.0281706 0.0406914 + 3 0.1592068 -0.4641596 0.1496950 0.4589845 -0.4572417 0.2133822 + 13 14 15 16 17 + 1 -0.1748530 0.0485970 -0.0375950 0.1331993 -0.4659772 + 2 -0.4430794 0.0139770 0.0247571 0.4443853 -0.1154155 + 3 0.1167141 -0.4959033 0.4809238 -0.1550103 -0.1929850 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3568256 4.4544072 3.4211770 -2.2113204 -4.1684779 -7.0785099 + 2 2.4229036 1.1109725 -1.4463698 2.7658219 2.0086164 -11.6160873 + 3 0.4773165 1.0197121 -0.3301615 -1.7043793 0.1811979 1.9389470 + 7 8 9 10 11 12 + 1 3.8476090 0.4951155 -1.6388591 -0.4981472 1.3478304 3.7445121 + 2 0.9939009 1.1336946 3.5537879 -0.0603989 -0.8016068 -0.1476007 + 3 1.1040709 -3.7437707 1.0590096 5.0286020 -3.6626640 1.5352090 + 13 14 15 16 17 + 1 -0.7043879 0.2063405 -0.9097879 0.4162932 -4.0806202 + 2 -3.9872552 0.0207418 0.6672356 3.8285871 -0.4469438 + 3 0.8680183 -5.1102385 3.8902294 -1.1307817 -1.4203170 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3568256 4.4544072 3.4211770 -2.2113204 -4.1684779 -7.0785099 + 2 2.4229036 1.1109725 -1.4463698 2.7658219 2.0086164 -11.6160873 + 3 0.4773165 1.0197121 -0.3301615 -1.7043793 0.1811979 1.9389470 + 7 8 9 10 11 12 + 1 3.8476090 0.4951155 -1.6388591 -0.4981472 1.3478304 3.7445121 + 2 0.9939009 1.1336946 3.5537879 -0.0603989 -0.8016068 -0.1476007 + 3 1.1040709 -3.7437707 1.0590096 5.0286020 -3.6626640 1.5352090 + 13 14 15 16 17 + 1 -0.7043879 0.2063405 -0.9097879 0.4162932 -4.0806202 + 2 -3.9872552 0.0207418 0.6672356 3.8285871 -0.4469438 + 3 0.8680183 -5.1102385 3.8902294 -1.1307817 -1.4203170 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0166502 -0.0265017 0.0436998 -0.0017128 -0.0360534 0.0340713 + 2 0.0672980 -0.0094222 -0.0572207 -0.0432645 0.0453688 0.0704569 + 3 -0.0204740 0.0361244 -0.0039652 -0.0259292 0.0102576 -0.0233187 + 7 8 9 10 11 12 + 1 -0.0818172 -0.0029053 0.0451799 0.0138495 -0.0172144 -0.0769408 + 2 -0.0110382 -0.0112417 -0.0673905 0.0018754 0.0066125 -0.0062883 + 3 -0.0273853 0.0805754 -0.0257027 -0.0877432 0.0795901 -0.0369764 + 13 14 15 16 17 + 1 0.0296092 -0.0075202 0.0076498 -0.0218850 0.0818409 + 2 0.0782226 -0.0012316 -0.0051960 -0.0769581 0.0194176 + 3 -0.0200472 0.0883943 -0.0835654 0.0265915 0.0335740 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001480 0.0000827 -0.0000152 -0.0000326 -0.0000175 -0.0000046 + 2 0.0000123 -0.0000258 -0.0000029 0.0000511 -0.0000972 0.0000173 + 3 -0.0000936 -0.0000289 0.0000338 0.0000915 -0.0000464 -0.0000197 + 7 8 9 10 11 12 + 1 0.0001801 -0.0000500 0.0000198 -0.0000463 -0.0000004 -0.0000037 + 2 -0.0000027 -0.0000067 0.0000014 -0.0000157 0.0000074 -0.0000148 + 3 0.0001559 -0.0000346 0.0000184 0.0000231 -0.0000218 -0.0000112 + 13 14 15 16 17 + 1 -0.0000193 0.0000286 0.0000175 -0.0000053 0.0000143 + 2 -0.0000066 0.0000127 0.0000389 0.0000094 0.0000217 + 3 -0.0000160 -0.0000725 0.0000150 0.0000025 0.0000044 + Max gradient component = 1.801E-04 + RMS gradient = 5.239E-05 + Gradient time: CPU 71.73 s wall 71.73 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2937540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3940616935 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021016771 7.01E-06 + 2 -272.2021815412 1.05E-06 + 3 -272.2021815572 5.55E-07 + 4 -272.2021815612 1.38E-07 + 5 -272.2021815616 5.26E-08 + 6 -272.2021815610 1.18E-08 + 7 -272.2021815604 5.06E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 477.48 s wall 480.29 s + SCF energy in the final basis set = -272.2021815604 + Total energy in the final basis set = -272.2021815604 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.665 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.856 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.186 4.195 4.226 4.233 4.245 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.640 5.651 5.666 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679914 -0.004109 + 2 C -0.090728 0.030014 + 3 C -0.636003 0.005511 + 4 C -0.274104 -0.056273 + 5 C -0.664248 0.077186 + 6 O -0.117595 0.890901 + 7 H 0.206578 0.001981 + 8 H 0.225307 0.000002 + 9 H 0.190188 -0.000585 + 10 H 0.277736 0.001828 + 11 H 0.206019 -0.000022 + 12 H 0.197524 -0.001246 + 13 H 0.208244 0.001327 + 14 H 0.300219 0.037388 + 15 H 0.225606 -0.003853 + 16 H 0.206786 0.020670 + 17 H 0.218385 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7344 Y -2.0357 Z 0.2733 + Tot 2.1813 + Quadrupole Moments (Debye-Ang) + XX -40.1490 XY -3.4483 YY -42.8275 + XZ 0.4729 YZ 0.4434 ZZ -39.4123 + Octopole Moments (Debye-Ang^2) + XXX 5.7481 XXY -3.6695 XYY -2.2074 + YYY 0.1971 XXZ -1.1742 XYZ 0.1708 + YYZ 0.0401 XZZ 1.8583 YZZ 1.0289 + ZZZ 0.2052 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2455 XXXY 1.3494 XXYY -150.5155 + XYYY -4.1104 YYYY -334.3640 XXXZ 6.9316 + XXYZ -0.0137 XYYZ 0.9245 YYYZ -0.3245 + XXZZ -99.1257 XYZZ 0.7979 YYZZ -72.6546 + XZZZ -2.2042 YZZZ 1.0223 ZZZZ -88.5805 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2744664 2.6788892 6.2371935 -1.2822949 -6.5622292 -7.3631358 + 2 6.8252346 0.7114556 -5.3523865 1.4447065 5.1624471 -12.4698221 + 3 -0.8997528 3.9007733 -0.5921693 -4.4884261 0.9191122 1.9447500 + 7 8 9 10 11 12 + 1 2.1449435 0.5805870 -0.4629903 0.0585673 1.0101060 2.2115625 + 2 0.8424876 0.8565845 2.1733661 0.0631155 -0.5868412 -0.3001716 + 3 0.6108096 -2.0996296 0.6314480 2.6197340 -2.0477063 0.8615753 + 13 14 15 16 17 + 1 0.0570446 -0.1032382 -0.8886893 -0.2679889 -2.3227935 + 2 -2.2657750 0.0509994 0.5870423 2.2115324 0.0460248 + 3 0.5063061 -2.6513008 2.1312863 -0.6359543 -0.7108555 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2744664 2.6788892 6.2371935 -1.2822949 -6.5622292 -7.3631358 + 2 6.8252346 0.7114556 -5.3523865 1.4447065 5.1624471 -12.4698221 + 3 -0.8997528 3.9007733 -0.5921693 -4.4884261 0.9191122 1.9447500 + 7 8 9 10 11 12 + 1 2.1449435 0.5805870 -0.4629903 0.0585673 1.0101060 2.2115625 + 2 0.8424876 0.8565845 2.1733661 0.0631155 -0.5868412 -0.3001716 + 3 0.6108096 -2.0996296 0.6314480 2.6197340 -2.0477063 0.8615753 + 13 14 15 16 17 + 1 0.0570446 -0.1032382 -0.8886893 -0.2679889 -2.3227935 + 2 -2.2657750 0.0509994 0.5870423 2.2115324 0.0460248 + 3 0.5063061 -2.6513008 2.1312863 -0.6359543 -0.7108555 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5572215 -7.2309299 -9.4748152 3.3391673 10.5919715 14.7150286 + 2 -8.9567008 -1.8806900 6.5591751 -4.6066339 -6.9969854 24.6630381 + 3 0.3538128 -4.8178234 0.9098922 6.1826844 -1.0681025 -4.0757578 + 7 8 9 10 11 12 + 1 -6.3758448 -1.0813839 2.3181886 0.5011434 -2.4328503 -6.3171166 + 2 -1.8836937 -2.0340059 -6.0418862 0.0058106 1.4101728 0.4134100 + 3 -1.8594340 6.2291256 -1.8148168 -8.0195135 6.0881803 -2.5732056 + 13 14 15 16 17 + 1 0.7924763 -0.1442017 1.8285156 -0.2597004 6.7875730 + 2 6.6180005 -0.0846257 -1.2738653 -6.4074852 0.4969651 + 3 -1.4708830 8.1688932 -6.4188218 1.8952149 2.2905549 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0972785 0.1252691 -0.2272226 0.1559393 0.1742059 -0.3075627 + 2 -0.3586816 0.0674716 0.2956289 0.4397409 -0.2195496 -0.6476149 + 3 0.1001581 -0.1400752 0.0158365 0.0369783 -0.0426553 0.2152395 + 7 8 9 10 11 12 + 1 0.4689975 0.0133500 -0.2634383 -0.0758599 0.0921929 0.4380252 + 2 0.0588283 0.0552531 0.3821929 -0.0104098 -0.0281822 0.0406896 + 3 0.1603003 -0.4643368 0.1497045 0.4589850 -0.4572447 0.2133812 + 13 14 15 16 17 + 1 -0.1748445 0.0485989 -0.0376005 0.1332029 -0.4659746 + 2 -0.4430796 0.0139857 0.0247599 0.4443831 -0.1154161 + 3 0.1167039 -0.4959016 0.4809223 -0.1550144 -0.1929814 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3637163 4.4532973 3.4211281 -2.2111271 -4.1679045 -7.0784068 + 2 2.4229064 1.1111517 -1.4451813 2.7654954 2.0086212 -11.6160431 + 3 0.4662376 1.0209839 -0.3295507 -1.7052251 0.1813439 1.9390684 + 7 8 9 10 11 12 + 1 3.8434416 0.4903361 -1.6369316 -0.4977408 1.3477650 3.7444655 + 2 0.9933715 1.1334078 3.5537116 -0.0604048 -0.8017571 -0.1476549 + 3 1.1157887 -3.7457696 1.0593763 5.0285594 -3.6628431 1.5352141 + 13 14 15 16 17 + 1 -0.7043044 0.2063893 -0.9098589 0.4163668 -4.0806317 + 2 -3.9873763 0.0208863 0.6672991 3.8285365 -0.4469700 + 3 0.8679030 -5.1101579 3.8901933 -1.1308352 -1.4202869 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3637163 4.4532973 3.4211281 -2.2111271 -4.1679045 -7.0784068 + 2 2.4229064 1.1111517 -1.4451813 2.7654954 2.0086212 -11.6160431 + 3 0.4662376 1.0209839 -0.3295507 -1.7052251 0.1813439 1.9390684 + 7 8 9 10 11 12 + 1 3.8434416 0.4903361 -1.6369316 -0.4977408 1.3477650 3.7444655 + 2 0.9933715 1.1334078 3.5537116 -0.0604048 -0.8017571 -0.1476549 + 3 1.1157887 -3.7457696 1.0593763 5.0285594 -3.6628431 1.5352141 + 13 14 15 16 17 + 1 -0.7043044 0.2063893 -0.9098589 0.4163668 -4.0806317 + 2 -3.9873763 0.0208863 0.6672991 3.8285365 -0.4469700 + 3 0.8679030 -5.1101579 3.8901933 -1.1308352 -1.4202869 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0164830 -0.0264818 0.0437010 -0.0017169 -0.0360613 0.0340700 + 2 0.0672860 -0.0094197 -0.0572376 -0.0432609 0.0453688 0.0704565 + 3 -0.0202626 0.0360993 -0.0039757 -0.0259178 0.0102550 -0.0233212 + 7 8 9 10 11 12 + 1 -0.0816999 -0.0028257 0.0451481 0.0138438 -0.0172132 -0.0769398 + 2 -0.0110257 -0.0112359 -0.0673891 0.0018756 0.0066150 -0.0062870 + 3 -0.0276065 0.0806152 -0.0257077 -0.0877422 0.0795927 -0.0369767 + 13 14 15 16 17 + 1 0.0296079 -0.0075211 0.0076507 -0.0218859 0.0818410 + 2 0.0782241 -0.0012337 -0.0051967 -0.0769574 0.0194178 + 3 -0.0200455 0.0883931 -0.0835650 0.0265923 0.0335734 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001657 0.0000439 -0.0000153 -0.0000322 -0.0000176 -0.0000068 + 2 0.0000446 -0.0000309 -0.0000015 0.0000480 -0.0000979 0.0000145 + 3 0.0001931 -0.0000421 0.0000330 0.0000936 -0.0000467 -0.0000211 + 7 8 9 10 11 12 + 1 -0.0001620 0.0000635 -0.0000236 -0.0000462 0.0000003 -0.0000032 + 2 -0.0000321 0.0000036 -0.0000047 -0.0000130 0.0000074 -0.0000139 + 3 -0.0001419 0.0000049 0.0000043 0.0000226 -0.0000212 -0.0000117 + 13 14 15 16 17 + 1 -0.0000200 0.0000271 0.0000177 -0.0000055 0.0000142 + 2 -0.0000063 0.0000120 0.0000392 0.0000094 0.0000215 + 3 -0.0000155 -0.0000740 0.0000151 0.0000032 0.0000045 + Max gradient component = 1.931E-04 + RMS gradient = 5.658E-05 + Gradient time: CPU 74.06 s wall 74.06 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2889656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3963105723 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022180909 4.37E-06 + 2 -272.2021815846 7.00E-07 + 3 -272.2021815935 3.63E-07 + 4 -272.2021815955 1.06E-07 + 5 -272.2021815956 4.94E-08 + 6 -272.2021815959 1.35E-08 + 7 -272.2021815976 3.92E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 474.74 s wall 480.52 s + SCF energy in the final basis set = -272.2021815976 + Total energy in the final basis set = -272.2021815976 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.665 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680163 -0.004109 + 2 C -0.090542 0.030018 + 3 C -0.636080 0.005509 + 4 C -0.274278 -0.056278 + 5 C -0.664129 0.077189 + 6 O -0.117598 0.890904 + 7 H 0.206672 0.001978 + 8 H 0.225380 0.000002 + 9 H 0.190232 -0.000585 + 10 H 0.277692 0.001827 + 11 H 0.206017 -0.000022 + 12 H 0.197523 -0.001246 + 13 H 0.208236 0.001327 + 14 H 0.300259 0.037388 + 15 H 0.225610 -0.003854 + 16 H 0.206798 0.020671 + 17 H 0.218371 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7344 Y -2.0357 Z 0.2734 + Tot 2.1813 + Quadrupole Moments (Debye-Ang) + XX -40.1475 XY -3.4481 YY -42.8270 + XZ 0.4731 YZ 0.4432 ZZ -39.4131 + Octopole Moments (Debye-Ang^2) + XXX 5.7393 XXY -3.6717 XYY -2.2092 + YYY 0.1954 XXZ -1.1754 XYZ 0.1707 + YYZ 0.0400 XZZ 1.8595 YZZ 1.0298 + ZZZ 0.2018 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2053 XXXY 1.3637 XXYY -150.5074 + XYYY -4.1019 YYYY -334.3582 XXXZ 6.9332 + XXYZ -0.0123 XYYZ 0.9255 YYYZ -0.3224 + XXZZ -99.1270 XYZZ 0.7963 YYZZ -72.6556 + XZZZ -2.1983 YZZZ 1.0277 ZZZZ -88.5797 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2744992 2.6790201 6.2372572 -1.2823610 -6.5622975 -7.3631454 + 2 6.8250944 0.7113706 -5.3523922 1.4445868 5.1624244 -12.4698707 + 3 -0.8987908 3.9010355 -0.5920982 -4.4883343 0.9191816 1.9447931 + 7 8 9 10 11 12 + 1 2.1462571 0.5791645 -0.4629592 0.0585901 1.0101174 2.2115664 + 2 0.8426537 0.8568301 2.1733891 0.0631245 -0.5868449 -0.3001601 + 3 0.6095490 -2.1000228 0.6315419 2.6197471 -2.0477030 0.8615876 + 13 14 15 16 17 + 1 0.0570496 -0.1032565 -0.8886910 -0.2680102 -2.3228008 + 2 -2.2657755 0.0509698 0.5870410 2.2115365 0.0460224 + 3 0.5063116 -2.6513029 2.1312957 -0.6359397 -0.7108514 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2744992 2.6790201 6.2372572 -1.2823610 -6.5622975 -7.3631454 + 2 6.8250944 0.7113706 -5.3523922 1.4445868 5.1624244 -12.4698707 + 3 -0.8987908 3.9010355 -0.5920982 -4.4883343 0.9191816 1.9447931 + 7 8 9 10 11 12 + 1 2.1462571 0.5791645 -0.4629592 0.0585901 1.0101174 2.2115664 + 2 0.8426537 0.8568301 2.1733891 0.0631245 -0.5868449 -0.3001601 + 3 0.6095490 -2.1000228 0.6315419 2.6197471 -2.0477030 0.8615876 + 13 14 15 16 17 + 1 0.0570496 -0.1032565 -0.8886910 -0.2680102 -2.3228008 + 2 -2.2657755 0.0509698 0.5870410 2.2115365 0.0460224 + 3 0.5063116 -2.6513029 2.1312957 -0.6359397 -0.7108514 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5612301 -7.2316620 -9.4744445 3.3404292 10.5917841 14.7152602 + 2 -8.9557788 -1.8818442 6.5602869 -4.6056187 -6.9974629 24.6632559 + 3 0.3464785 -4.8164075 0.9101396 6.1815933 -1.0674918 -4.0758389 + 7 8 9 10 11 12 + 1 -6.3796688 -1.0749841 2.3189426 0.5010858 -2.4329309 -6.3171809 + 2 -1.8838485 -2.0349723 -6.0418862 0.0055847 1.4101853 0.4133259 + 3 -1.8542898 6.2286802 -1.8130413 -8.0194147 6.0881617 -2.5732978 + 13 14 15 16 17 + 1 0.7924985 -0.1443414 1.8285468 -0.2597145 6.7876098 + 2 6.6179463 -0.0848073 -1.2737793 -6.4075308 0.4969441 + 3 -1.4708782 8.1687860 -6.4189270 1.8951863 2.2905615 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0970490 0.1253193 -0.2272379 0.1558322 0.1742372 -0.3075771 + 2 -0.3587701 0.0676161 0.2955310 0.4396687 -0.2195088 -0.6476256 + 3 0.1007169 -0.1401788 0.0157994 0.0370243 -0.0427002 0.2152382 + 7 8 9 10 11 12 + 1 0.4693472 0.0128416 -0.2634741 -0.0758569 0.0921968 0.4380316 + 2 0.0588457 0.0552972 0.3821899 -0.0103983 -0.0281818 0.0406937 + 3 0.1599196 -0.4642763 0.1495929 0.4589719 -0.4572447 0.2133881 + 13 14 15 16 17 + 1 -0.1748470 0.0486100 -0.0376021 0.1332065 -0.4659783 + 2 -0.4430808 0.0140013 0.0247542 0.4443826 -0.1154151 + 3 0.1167045 -0.4958874 0.4809278 -0.1550134 -0.1929829 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3672711 4.4538720 3.4207024 -2.2122322 -4.1676756 -7.0786163 + 2 2.4221828 1.1122669 -1.4462054 2.7646613 2.0090884 -11.6162014 + 3 0.4720307 1.0194160 -0.3298386 -1.7042563 0.1806990 1.9391072 + 7 8 9 10 11 12 + 1 3.8458427 0.4858021 -1.6376719 -0.4977099 1.3478313 3.7445202 + 2 0.9933622 1.1340939 3.5536900 -0.0602025 -0.8017660 -0.1475857 + 3 1.1123081 -3.7450128 1.0576305 5.0284600 -3.6628282 1.5352882 + 13 14 15 16 17 + 1 -0.7043293 0.2065388 -0.9098870 0.4163991 -4.0806577 + 2 -3.9873198 0.0210845 0.6672189 3.8285793 -0.4469472 + 3 0.8678918 -5.1100612 3.8902844 -1.1308223 -1.4202965 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3672711 4.4538720 3.4207024 -2.2122322 -4.1676756 -7.0786163 + 2 2.4221828 1.1122669 -1.4462054 2.7646613 2.0090884 -11.6162014 + 3 0.4720307 1.0194160 -0.3298386 -1.7042563 0.1806990 1.9391072 + 7 8 9 10 11 12 + 1 3.8458427 0.4858021 -1.6376719 -0.4977099 1.3478313 3.7445202 + 2 0.9933622 1.1340939 3.5536900 -0.0602025 -0.8017660 -0.1475857 + 3 1.1123081 -3.7450128 1.0576305 5.0284600 -3.6628282 1.5352882 + 13 14 15 16 17 + 1 -0.7043293 0.2065388 -0.9098870 0.4163991 -4.0806577 + 2 -3.9873198 0.0210845 0.6672189 3.8285793 -0.4469472 + 3 0.8678918 -5.1100612 3.8902844 -1.1308223 -1.4202965 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0164318 -0.0264892 0.0437073 -0.0016997 -0.0360657 0.0340727 + 2 0.0673010 -0.0094399 -0.0572216 -0.0432481 0.0453612 0.0704579 + 3 -0.0203703 0.0361258 -0.0039699 -0.0259307 0.0102648 -0.0233208 + 7 8 9 10 11 12 + 1 -0.0817652 -0.0027316 0.0451592 0.0138435 -0.0172141 -0.0769406 + 2 -0.0110273 -0.0112455 -0.0673883 0.0018724 0.0066150 -0.0062883 + 3 -0.0275365 0.0805978 -0.0256793 -0.0877406 0.0795925 -0.0369779 + 13 14 15 16 17 + 1 0.0296083 -0.0075228 0.0076512 -0.0218864 0.0818413 + 2 0.0782235 -0.0012363 -0.0051956 -0.0769578 0.0194176 + 3 -0.0200454 0.0883912 -0.0835662 0.0265920 0.0335736 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000770 0.0000602 -0.0000154 -0.0000314 -0.0000175 -0.0000057 + 2 0.0000293 -0.0000305 -0.0000013 0.0000501 -0.0000978 0.0000160 + 3 0.0000650 -0.0000090 0.0000322 0.0000962 -0.0000466 -0.0000213 + 7 8 9 10 11 12 + 1 0.0000130 0.0000926 -0.0000034 -0.0000473 0.0000006 -0.0000034 + 2 -0.0000143 0.0000035 -0.0000054 -0.0000193 0.0000075 -0.0000144 + 3 -0.0000496 -0.0000339 0.0000446 0.0000237 -0.0000217 -0.0000117 + 13 14 15 16 17 + 1 -0.0000199 0.0000280 0.0000180 -0.0000054 0.0000143 + 2 -0.0000064 0.0000121 0.0000392 0.0000098 0.0000217 + 3 -0.0000157 -0.0000743 0.0000148 0.0000029 0.0000043 + Max gradient component = 9.777E-05 + RMS gradient = 3.735E-05 + Gradient time: CPU 74.25 s wall 74.23 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2909656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3941165347 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021884151 4.60E-06 + 2 -272.2021816118 6.43E-07 + 3 -272.2021816186 3.80E-07 + 4 -272.2021816197 1.42E-07 + 5 -272.2021816195 4.63E-08 + 6 -272.2021816204 1.34E-08 + 7 -272.2021816193 3.38E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 480.90 s wall 484.31 s + SCF energy in the final basis set = -272.2021816193 + Total energy in the final basis set = -272.2021816193 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.280 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.459 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.594 + 5.609 5.641 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680394 -0.004106 + 2 C -0.090622 0.030011 + 3 C -0.635936 0.005511 + 4 C -0.273892 -0.056275 + 5 C -0.664391 0.077189 + 6 O -0.117596 0.890899 + 7 H 0.206879 0.001982 + 8 H 0.225402 0.000003 + 9 H 0.190056 -0.000585 + 10 H 0.277735 0.001827 + 11 H 0.206021 -0.000023 + 12 H 0.197513 -0.001246 + 13 H 0.208272 0.001327 + 14 H 0.300186 0.037390 + 15 H 0.225613 -0.003854 + 16 H 0.206773 0.020669 + 17 H 0.218380 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7350 Y -2.0357 Z 0.2736 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1463 XY -3.4472 YY -42.8270 + XZ 0.4700 YZ 0.4429 ZZ -39.4131 + Octopole Moments (Debye-Ang^2) + XXX 5.7419 XXY -3.6741 XYY -2.2092 + YYY 0.1947 XXZ -1.1663 XYZ 0.1756 + YYZ 0.0397 XZZ 1.8590 YZZ 1.0303 + ZZZ 0.2018 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2318 XXXY 1.3600 XXYY -150.5084 + XYYY -4.1076 YYYY -334.3565 XXXZ 6.9197 + XXYZ -0.0264 XYYZ 0.9198 YYYZ -0.3205 + XXZZ -99.1257 XYZZ 0.7968 YYZZ -72.6562 + XZZZ -2.1978 YZZZ 1.0274 ZZZZ -88.5795 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2719897 2.6787746 6.2371152 -1.2822648 -6.5621682 -7.3631319 + 2 6.8251129 0.7115551 -5.3524385 1.4448054 5.1624687 -12.4697781 + 3 -0.8990753 3.9008379 -0.5920773 -4.4884461 0.9190913 1.9447533 + 7 8 9 10 11 12 + 1 2.1462494 0.5818698 -0.4630215 0.0585748 1.0100900 2.2115578 + 2 0.8426574 0.8563332 2.1733432 0.0631314 -0.5868625 -0.3001753 + 3 0.6096883 -2.0993412 0.6314548 2.6197345 -2.0477025 0.8615979 + 13 14 15 16 17 + 1 0.0570396 -0.1032313 -0.8886832 -0.2679723 -2.3227877 + 2 -2.2657748 0.0510224 0.5870442 2.2115286 0.0460269 + 3 0.5063113 -2.6512948 2.1312831 -0.6359594 -0.7108557 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2719897 2.6787746 6.2371152 -1.2822648 -6.5621682 -7.3631319 + 2 6.8251129 0.7115551 -5.3524385 1.4448054 5.1624687 -12.4697781 + 3 -0.8990753 3.9008379 -0.5920773 -4.4884461 0.9190913 1.9447533 + 7 8 9 10 11 12 + 1 2.1462494 0.5818698 -0.4630215 0.0585748 1.0100900 2.2115578 + 2 0.8426574 0.8563332 2.1733432 0.0631314 -0.5868625 -0.3001753 + 3 0.6096883 -2.0993412 0.6314548 2.6197345 -2.0477025 0.8615979 + 13 14 15 16 17 + 1 0.0570396 -0.1032313 -0.8886832 -0.2679723 -2.3227877 + 2 -2.2657748 0.0510224 0.5870442 2.2115286 0.0460269 + 3 0.5063113 -2.6512948 2.1312831 -0.6359594 -0.7108557 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5434750 -7.2314716 -9.4752172 3.3381890 10.5927739 14.7149151 + 2 -8.9572516 -1.8794892 6.5593807 -4.6079341 -6.9965094 24.6628717 + 3 0.3472978 -4.8181553 0.9101228 6.1828091 -1.0686056 -4.0755847 + 7 8 9 10 11 12 + 1 -6.3789571 -1.0927759 2.3194949 0.5015986 -2.4328379 -6.3171101 + 2 -1.8844366 -2.0333503 -6.0419781 0.0060075 1.4100261 0.4134307 + 3 -1.8493174 6.2274911 -1.8163071 -8.0196657 6.0880114 -2.5731433 + 13 14 15 16 17 + 1 0.7925458 -0.1439986 1.8284033 -0.2596061 6.7875290 + 2 6.6179347 -0.0842842 -1.2738867 -6.4074916 0.4969604 + 3 -1.4710227 8.1690774 -6.4187603 1.8951758 2.2905766 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0983895 0.1254141 -0.2272078 0.1559864 0.1741383 -0.3075519 + 2 -0.3587479 0.0674473 0.2956400 0.4398085 -0.2195875 -0.6476042 + 3 0.1006687 -0.1401092 0.0158286 0.0369759 -0.0426185 0.2152277 + 7 8 9 10 11 12 + 1 0.4692488 0.0141802 -0.2635225 -0.0758897 0.0921965 0.4380328 + 2 0.0588834 0.0552355 0.3822191 -0.0104254 -0.0281710 0.0406872 + 3 0.1595885 -0.4642189 0.1498066 0.4589975 -0.4572417 0.2133752 + 13 14 15 16 17 + 1 -0.1748505 0.0485858 -0.0375933 0.1331957 -0.4659734 + 2 -0.4430783 0.0139614 0.0247628 0.4443857 -0.1154165 + 3 0.1167135 -0.4959173 0.4809182 -0.1550113 -0.1929834 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3532682 4.4538437 3.4216013 -2.2102145 -4.1687127 -7.0783054 + 2 2.4236314 1.1098626 -1.4453486 2.7666467 2.0081547 -11.6159292 + 3 0.4715085 1.0212666 -0.3298684 -1.7053337 0.1818384 1.9389033 + 7 8 9 10 11 12 + 1 3.8452159 0.4996462 -1.6381202 -0.4981786 1.3477643 3.7444560 + 2 0.9939118 1.1330069 3.5538092 -0.0606015 -0.8015977 -0.1476698 + 3 1.1075600 -3.7445189 1.0607548 5.0287005 -3.6626787 1.5351342 + 13 14 15 16 17 + 1 -0.7043631 0.2061904 -0.9097589 0.4162617 -4.0805942 + 2 -3.9873114 0.0205420 0.6673158 3.8285439 -0.4469670 + 3 0.8680293 -5.1103337 3.8901385 -1.1307941 -1.4203066 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3532682 4.4538437 3.4216013 -2.2102145 -4.1687127 -7.0783054 + 2 2.4236314 1.1098626 -1.4453486 2.7666467 2.0081547 -11.6159292 + 3 0.4715085 1.0212666 -0.3298684 -1.7053337 0.1818384 1.9389033 + 7 8 9 10 11 12 + 1 3.8452159 0.4996462 -1.6381202 -0.4981786 1.3477643 3.7444560 + 2 0.9939118 1.1330069 3.5538092 -0.0606015 -0.8015977 -0.1476698 + 3 1.1075600 -3.7445189 1.0607548 5.0287005 -3.6626787 1.5351342 + 13 14 15 16 17 + 1 -0.7043631 0.2061904 -0.9097589 0.4162617 -4.0805942 + 2 -3.9873114 0.0205420 0.6673158 3.8285439 -0.4469670 + 3 0.8680293 -5.1103337 3.8901385 -1.1307941 -1.4203066 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0167015 -0.0264944 0.0436934 -0.0017299 -0.0360489 0.0340686 + 2 0.0672828 -0.0094021 -0.0572367 -0.0432772 0.0453762 0.0704555 + 3 -0.0203659 0.0360981 -0.0039711 -0.0259166 0.0102479 -0.0233189 + 7 8 9 10 11 12 + 1 -0.0817520 -0.0029993 0.0451689 0.0138498 -0.0172135 -0.0769399 + 2 -0.0110365 -0.0112320 -0.0673914 0.0018786 0.0066125 -0.0062870 + 3 -0.0274555 0.0805925 -0.0257311 -0.0877447 0.0795902 -0.0369752 + 13 14 15 16 17 + 1 0.0296088 -0.0075185 0.0076493 -0.0218845 0.0818406 + 2 0.0782233 -0.0012290 -0.0051971 -0.0769578 0.0194178 + 3 -0.0200473 0.0883963 -0.0835642 0.0265918 0.0335738 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000948 0.0000664 -0.0000151 -0.0000337 -0.0000176 -0.0000055 + 2 0.0000276 -0.0000263 -0.0000031 0.0000493 -0.0000973 0.0000157 + 3 0.0000338 -0.0000620 0.0000346 0.0000886 -0.0000465 -0.0000194 + 7 8 9 10 11 12 + 1 0.0000050 -0.0000791 -0.0000004 -0.0000451 -0.0000007 -0.0000035 + 2 -0.0000206 -0.0000066 0.0000021 -0.0000094 0.0000073 -0.0000143 + 3 0.0000639 0.0000046 -0.0000219 0.0000220 -0.0000213 -0.0000112 + 13 14 15 16 17 + 1 -0.0000194 0.0000278 0.0000172 -0.0000055 0.0000143 + 2 -0.0000065 0.0000126 0.0000390 0.0000089 0.0000215 + 3 -0.0000158 -0.0000721 0.0000153 0.0000028 0.0000046 + Max gradient component = 9.732E-05 + RMS gradient = 3.698E-05 + Gradient time: CPU 73.34 s wall 73.22 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4880165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3968324521 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022121888 3.39E-06 + 2 -272.2021815981 5.09E-07 + 3 -272.2021816018 3.81E-07 + 4 -272.2021816036 6.96E-08 + 5 -272.2021816041 2.69E-08 + 6 -272.2021816035 1.22E-08 + 7 -272.2021816056 2.20E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 469.70 s wall 474.18 s + SCF energy in the final basis set = -272.2021816056 + Total energy in the final basis set = -272.2021816056 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.544 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.225 4.234 4.248 4.296 4.335 4.366 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.459 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.508 5.550 5.577 5.594 + 5.609 5.640 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679712 -0.004105 + 2 C -0.091200 0.030007 + 3 C -0.635907 0.005512 + 4 C -0.273942 -0.056276 + 5 C -0.664249 0.077193 + 6 O -0.117589 0.890902 + 7 H 0.206796 0.001980 + 8 H 0.225276 0.000002 + 9 H 0.190084 -0.000585 + 10 H 0.277671 0.001826 + 11 H 0.206025 -0.000023 + 12 H 0.197516 -0.001246 + 13 H 0.208255 0.001327 + 14 H 0.300224 0.037389 + 15 H 0.225621 -0.003854 + 16 H 0.206761 0.020669 + 17 H 0.218372 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7347 Y -2.0355 Z 0.2733 + Tot 2.1813 + Quadrupole Moments (Debye-Ang) + XX -40.1467 XY -3.4480 YY -42.8277 + XZ 0.4718 YZ 0.4447 ZZ -39.4132 + Octopole Moments (Debye-Ang^2) + XXX 5.7403 XXY -3.6733 XYY -2.2078 + YYY 0.1943 XXZ -1.1713 XYZ 0.1713 + YYZ 0.0350 XZZ 1.8590 YZZ 1.0299 + ZZZ 0.2019 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2175 XXXY 1.3648 XXYY -150.5070 + XYYY -4.1051 YYYY -334.3442 XXXZ 6.9274 + XXYZ -0.0179 XYYZ 0.9285 YYYZ -0.3128 + XXZZ -99.1260 XYZZ 0.7965 YYZZ -72.6565 + XZZZ -2.1979 YZZZ 1.0275 ZZZZ -88.5804 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732351 2.6788050 6.2372094 -1.2824222 -6.5622549 -7.3631850 + 2 6.8263481 0.7114170 -5.3525233 1.4446864 5.1624860 -12.4698424 + 3 -0.8986890 3.9011610 -0.5920056 -4.4883432 0.9191456 1.9447956 + 7 8 9 10 11 12 + 1 2.1462515 0.5807659 -0.4629675 0.0585790 1.0101125 2.2115697 + 2 0.8427058 0.8554339 2.1733875 0.0631313 -0.5868829 -0.3001737 + 3 0.6096158 -2.1002790 0.6314445 2.6197521 -2.0477015 0.8616025 + 13 14 15 16 17 + 1 0.0570442 -0.1032702 -0.8886887 -0.2679873 -2.3227965 + 2 -2.2657830 0.0509914 0.5870468 2.2115434 0.0460279 + 3 0.5063167 -2.6513023 2.1312906 -0.6359508 -0.7108531 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732351 2.6788050 6.2372094 -1.2824222 -6.5622549 -7.3631850 + 2 6.8263481 0.7114170 -5.3525233 1.4446864 5.1624860 -12.4698424 + 3 -0.8986890 3.9011610 -0.5920056 -4.4883432 0.9191456 1.9447956 + 7 8 9 10 11 12 + 1 2.1462515 0.5807659 -0.4629675 0.0585790 1.0101125 2.2115697 + 2 0.8427058 0.8554339 2.1733875 0.0631313 -0.5868829 -0.3001737 + 3 0.6096158 -2.1002790 0.6314445 2.6197521 -2.0477015 0.8616025 + 13 14 15 16 17 + 1 0.0570442 -0.1032702 -0.8886887 -0.2679873 -2.3227965 + 2 -2.2657830 0.0509914 0.5870468 2.2115434 0.0460279 + 3 0.5063167 -2.6513023 2.1312906 -0.6359508 -0.7108531 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5513057 -7.2310599 -9.4749430 3.3384086 10.5923666 14.7152260 + 2 -8.9641863 -1.8786406 6.5591435 -4.6067926 -6.9972139 24.6630445 + 3 0.3467320 -4.8188489 0.9113000 6.1833099 -1.0680635 -4.0758443 + 7 8 9 10 11 12 + 1 -6.3791445 -1.0847756 2.3192296 0.5011180 -2.4328449 -6.3171754 + 2 -1.8844401 -2.0267027 -6.0421654 0.0054267 1.4100935 0.4134530 + 3 -1.8517152 6.2296505 -1.8165946 -8.0194758 6.0880704 -2.5732612 + 13 14 15 16 17 + 1 0.7924907 -0.1441000 1.8284345 -0.2595279 6.7876029 + 2 6.6180609 -0.0846401 -1.2738964 -6.4075254 0.4969813 + 3 -1.4710526 8.1689056 -6.4188341 1.8951451 2.2905766 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977509 0.1253221 -0.2271956 0.1559500 0.1741882 -0.3075677 + 2 -0.3581227 0.0673447 0.2956295 0.4397522 -0.2195469 -0.6476144 + 3 0.1007332 -0.1399959 0.0157149 0.0368987 -0.0426572 0.2152407 + 7 8 9 10 11 12 + 1 0.4692818 0.0135458 -0.2635116 -0.0758537 0.0921932 0.4380310 + 2 0.0588828 0.0546804 0.3822343 -0.0103871 -0.0281713 0.0406876 + 3 0.1597423 -0.4643532 0.1498215 0.4589650 -0.4572425 0.2133829 + 13 14 15 16 17 + 1 -0.1748465 0.0485972 -0.0375944 0.1331905 -0.4659794 + 2 -0.4430890 0.0139884 0.0247626 0.4443870 -0.1154182 + 3 0.1167159 -0.4958928 0.4809218 -0.1550110 -0.1929843 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3592516 4.4534803 3.4212143 -2.2102390 -4.1682603 -7.0785499 + 2 2.4287275 1.1092386 -1.4450072 2.7656683 2.0088103 -11.6160276 + 3 0.4716643 1.0216087 -0.3310215 -1.7058623 0.1812719 1.9391076 + 7 8 9 10 11 12 + 1 3.8453765 0.4933489 -1.6379190 -0.4977371 1.3477527 3.7445116 + 2 0.9938686 1.1278027 3.5539392 -0.0600646 -0.8016456 -0.1476947 + 3 1.1098538 -3.7456729 1.0610302 5.0285250 -3.6627402 1.5352410 + 13 14 15 16 17 + 1 -0.7043164 0.2063207 -0.9097834 0.4162028 -4.0806542 + 2 -3.9874197 0.0209065 0.6673231 3.8285622 -0.4469875 + 3 0.8680512 -5.1101781 3.8902017 -1.1307720 -1.4203085 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3592516 4.4534803 3.4212143 -2.2102390 -4.1682603 -7.0785499 + 2 2.4287275 1.1092386 -1.4450072 2.7656683 2.0088103 -11.6160276 + 3 0.4716643 1.0216087 -0.3310215 -1.7058623 0.1812719 1.9391076 + 7 8 9 10 11 12 + 1 3.8453765 0.4933489 -1.6379190 -0.4977371 1.3477527 3.7445116 + 2 0.9938686 1.1278027 3.5539392 -0.0600646 -0.8016456 -0.1476947 + 3 1.1098538 -3.7456729 1.0610302 5.0285250 -3.6627402 1.5352410 + 13 14 15 16 17 + 1 -0.7043164 0.2063207 -0.9097834 0.4162028 -4.0806542 + 2 -3.9874197 0.0209065 0.6673231 3.8285622 -0.4469875 + 3 0.8680512 -5.1101781 3.8902017 -1.1307720 -1.4203085 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165799 -0.0264862 0.0436990 -0.0017284 -0.0360573 0.0340713 + 2 0.0671734 -0.0093915 -0.0572409 -0.0432628 0.0453670 0.0704558 + 3 -0.0203666 0.0360966 -0.0039526 -0.0259081 0.0102564 -0.0233211 + 7 8 9 10 11 12 + 1 -0.0817556 -0.0028732 0.0451651 0.0138432 -0.0172131 -0.0769403 + 2 -0.0110361 -0.0111222 -0.0673937 0.0018703 0.0066134 -0.0062867 + 3 -0.0274948 0.0806084 -0.0257360 -0.0877414 0.0795906 -0.0369768 + 13 14 15 16 17 + 1 0.0296080 -0.0075200 0.0076497 -0.0218836 0.0818414 + 2 0.0782247 -0.0012339 -0.0051972 -0.0769579 0.0194182 + 3 -0.0200478 0.0883928 -0.0835650 0.0265914 0.0335738 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000099 0.0000614 -0.0000159 -0.0000310 -0.0000177 -0.0000054 + 2 -0.0000599 -0.0000319 0.0000015 0.0000515 -0.0000975 0.0000160 + 3 0.0000738 0.0000216 0.0000353 0.0000950 -0.0000468 -0.0000215 + 7 8 9 10 11 12 + 1 0.0000097 0.0000118 -0.0000033 -0.0000506 0.0000004 -0.0000034 + 2 -0.0000191 0.0000922 0.0000018 -0.0000234 0.0000072 -0.0000145 + 3 0.0000020 -0.0000463 -0.0000343 0.0000250 -0.0000232 -0.0000116 + 13 14 15 16 17 + 1 -0.0000199 0.0000275 0.0000178 -0.0000055 0.0000142 + 2 -0.0000061 0.0000123 0.0000388 0.0000093 0.0000217 + 3 -0.0000166 -0.0000748 0.0000151 0.0000027 0.0000045 + Max gradient component = 9.748E-05 + RMS gradient = 3.664E-05 + Gradient time: CPU 70.80 s wall 70.66 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4900165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3935950425 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021135293 4.74E-06 + 2 -272.2021815863 7.49E-07 + 3 -272.2021815933 5.61E-07 + 4 -272.2021815970 9.59E-08 + 5 -272.2021815968 2.73E-08 + 6 -272.2021815976 1.17E-08 + 7 -272.2021815971 3.02E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 482.10 s wall 487.50 s + SCF energy in the final basis set = -272.2021815971 + Total energy in the final basis set = -272.2021815971 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.382 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.929 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.407 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.670 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.292 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.183 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680844 -0.004111 + 2 C -0.089967 0.030021 + 3 C -0.636108 0.005508 + 4 C -0.274227 -0.056277 + 5 C -0.664272 0.077185 + 6 O -0.117605 0.890901 + 7 H 0.206755 0.001979 + 8 H 0.225505 0.000003 + 9 H 0.190204 -0.000585 + 10 H 0.277757 0.001828 + 11 H 0.206013 -0.000023 + 12 H 0.197521 -0.001246 + 13 H 0.208253 0.001327 + 14 H 0.300222 0.037390 + 15 H 0.225602 -0.003854 + 16 H 0.206811 0.020671 + 17 H 0.218380 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7347 Y -2.0359 Z 0.2736 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1471 XY -3.4472 YY -42.8263 + XZ 0.4713 YZ 0.4414 ZZ -39.4130 + Octopole Moments (Debye-Ang^2) + XXX 5.7409 XXY -3.6725 XYY -2.2106 + YYY 0.1957 XXZ -1.1704 XYZ 0.1750 + YYZ 0.0448 XZZ 1.8594 YZZ 1.0302 + ZZZ 0.2017 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2197 XXXY 1.3588 XXYY -150.5088 + XYYY -4.1045 YYYY -334.3705 XXXZ 6.9255 + XXYZ -0.0208 XYYZ 0.9168 YYYZ -0.3301 + XXZZ -99.1268 XYZZ 0.7965 YYZZ -72.6554 + XZZZ -2.1982 YZZZ 1.0275 ZZZZ -88.5788 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732536 2.6789894 6.2371631 -1.2822037 -6.5622106 -7.3630924 + 2 6.8238596 0.7115088 -5.3523074 1.4447060 5.1624071 -12.4698065 + 3 -0.8991770 3.9007126 -0.5921698 -4.4884372 0.9191272 1.9447507 + 7 8 9 10 11 12 + 1 2.1462551 0.5802690 -0.4630133 0.0585859 1.0100949 2.2115545 + 2 0.8426053 0.8577290 2.1733448 0.0631245 -0.5868246 -0.3001617 + 3 0.6096213 -2.0990853 0.6315522 2.6197295 -2.0477040 0.8615830 + 13 14 15 16 17 + 1 0.0570449 -0.1032177 -0.8886855 -0.2679951 -2.3227920 + 2 -2.2657673 0.0510009 0.5870384 2.2115217 0.0460214 + 3 0.5063062 -2.6512954 2.1312882 -0.6359483 -0.7108540 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732536 2.6789894 6.2371631 -1.2822037 -6.5622106 -7.3630924 + 2 6.8238596 0.7115088 -5.3523074 1.4447060 5.1624071 -12.4698065 + 3 -0.8991770 3.9007126 -0.5921698 -4.4884372 0.9191272 1.9447507 + 7 8 9 10 11 12 + 1 2.1462551 0.5802690 -0.4630133 0.0585859 1.0100949 2.2115545 + 2 0.8426053 0.8577290 2.1733448 0.0631245 -0.5868246 -0.3001617 + 3 0.6096213 -2.0990853 0.6315522 2.6197295 -2.0477040 0.8615830 + 13 14 15 16 17 + 1 0.0570449 -0.1032177 -0.8886855 -0.2679951 -2.3227920 + 2 -2.2657673 0.0510009 0.5870384 2.2115217 0.0460214 + 3 0.5063062 -2.6512954 2.1312882 -0.6359483 -0.7108540 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5533862 -7.2320736 -9.4747198 3.3402066 10.5921928 14.7149475 + 2 -8.9488480 -1.8826841 6.5605184 -4.6067646 -6.9967561 24.6630819 + 3 0.3470453 -4.8157216 0.9089630 6.1811018 -1.0680347 -4.0755840 + 7 8 9 10 11 12 + 1 -6.3794814 -1.0829877 2.3192041 0.5015665 -2.4329228 -6.3171168 + 2 -1.8838447 -2.0416151 -6.0416992 0.0061653 1.4101173 0.4133038 + 3 -1.8518927 6.2265222 -1.8127541 -8.0196029 6.0881025 -2.5731805 + 13 14 15 16 17 + 1 0.7925534 -0.1442425 1.8285164 -0.2597925 6.7875360 + 2 6.6178204 -0.0844522 -1.2737692 -6.4074969 0.4969230 + 3 -1.4708480 8.1689582 -6.4188534 1.8952171 2.2905617 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976885 0.1254113 -0.2272500 0.1558687 0.1741872 -0.3075612 + 2 -0.3593950 0.0677182 0.2955418 0.4397252 -0.2195495 -0.6476154 + 3 0.1006524 -0.1402915 0.0159128 0.0371010 -0.0426615 0.2152254 + 7 8 9 10 11 12 + 1 0.4693143 0.0134762 -0.2634847 -0.0758928 0.0922000 0.4380333 + 2 0.0588463 0.0558520 0.3821747 -0.0104367 -0.0281814 0.0406933 + 3 0.1597659 -0.4641422 0.1495780 0.4590042 -0.4572437 0.2133805 + 13 14 15 16 17 + 1 -0.1748509 0.0485988 -0.0376011 0.1332117 -0.4659724 + 2 -0.4430700 0.0139742 0.0247544 0.4443814 -0.1154135 + 3 0.1167021 -0.4959120 0.4809243 -0.1550136 -0.1929820 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3612755 4.4542354 3.4210903 -2.2122044 -4.1681294 -7.0783699 + 2 2.4170899 1.1128826 -1.4465412 2.7656437 2.0084304 -11.6161018 + 3 0.4718739 1.0190808 -0.3286862 -1.7037366 0.1812662 1.9389072 + 7 8 9 10 11 12 + 1 3.8456819 0.4921020 -1.6378694 -0.4981515 1.3478419 3.7444658 + 2 0.9934051 1.1392940 3.5535604 -0.0607392 -0.8017177 -0.1475610 + 3 1.1100150 -3.7438598 1.0573553 5.0286340 -3.6627667 1.5351820 + 13 14 15 16 17 + 1 -0.7043759 0.2064108 -0.9098632 0.4164579 -4.0805978 + 2 -3.9872118 0.0207209 0.6672112 3.8285609 -0.4469265 + 3 0.8678697 -5.1102171 3.8902214 -1.1308445 -1.4202948 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3612755 4.4542354 3.4210903 -2.2122044 -4.1681294 -7.0783699 + 2 2.4170899 1.1128826 -1.4465412 2.7656437 2.0084304 -11.6161018 + 3 0.4718739 1.0190808 -0.3286862 -1.7037366 0.1812662 1.9389072 + 7 8 9 10 11 12 + 1 3.8456819 0.4921020 -1.6378694 -0.4981515 1.3478419 3.7444658 + 2 0.9934051 1.1392940 3.5535604 -0.0607392 -0.8017177 -0.1475610 + 3 1.1100150 -3.7438598 1.0573553 5.0286340 -3.6627667 1.5351820 + 13 14 15 16 17 + 1 -0.7043759 0.2064108 -0.9098632 0.4164579 -4.0805978 + 2 -3.9872118 0.0207209 0.6672112 3.8285609 -0.4469265 + 3 0.8678697 -5.1102171 3.8902214 -1.1308445 -1.4202948 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165536 -0.0264974 0.0437018 -0.0017013 -0.0360573 0.0340700 + 2 0.0674104 -0.0094504 -0.0572175 -0.0432624 0.0453705 0.0704575 + 3 -0.0203696 0.0361272 -0.0039884 -0.0259390 0.0102563 -0.0233188 + 7 8 9 10 11 12 + 1 -0.0817615 -0.0028578 0.0451628 0.0138500 -0.0172145 -0.0769402 + 2 -0.0110278 -0.0113553 -0.0673859 0.0018808 0.0066140 -0.0062886 + 3 -0.0274973 0.0805820 -0.0256744 -0.0877440 0.0795921 -0.0369763 + 13 14 15 16 17 + 1 0.0296091 -0.0075213 0.0076509 -0.0218874 0.0818405 + 2 0.0782220 -0.0012314 -0.0051955 -0.0769577 0.0194172 + 3 -0.0200449 0.0883946 -0.0835655 0.0265923 0.0335736 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000079 0.0000652 -0.0000146 -0.0000341 -0.0000174 -0.0000059 + 2 0.0001169 -0.0000249 -0.0000059 0.0000478 -0.0000976 0.0000157 + 3 0.0000250 -0.0000926 0.0000315 0.0000900 -0.0000464 -0.0000193 + 7 8 9 10 11 12 + 1 0.0000083 0.0000017 -0.0000005 -0.0000419 -0.0000005 -0.0000035 + 2 -0.0000158 -0.0000953 -0.0000051 -0.0000053 0.0000076 -0.0000142 + 3 0.0000122 0.0000170 0.0000570 0.0000208 -0.0000198 -0.0000113 + 13 14 15 16 17 + 1 -0.0000194 0.0000282 0.0000174 -0.0000054 0.0000143 + 2 -0.0000067 0.0000124 0.0000394 0.0000095 0.0000215 + 3 -0.0000149 -0.0000717 0.0000150 0.0000030 0.0000044 + Max gradient component = 1.169E-04 + RMS gradient = 3.935E-05 + Gradient time: CPU 73.09 s wall 73.30 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1820837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3912493647 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2020992626 7.91E-06 + 2 -272.2021811229 1.33E-06 + 3 -272.2021811430 8.19E-07 + 4 -272.2021811510 2.28E-07 + 5 -272.2021811513 6.97E-08 + 6 -272.2021811506 2.09E-08 + 7 -272.2021811508 7.14E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 480.36 s wall 486.20 s + SCF energy in the final basis set = -272.2021811508 + Total energy in the final basis set = -272.2021811508 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.279 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.706 3.711 3.734 + 3.746 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.929 3.946 3.961 3.976 3.986 4.002 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.225 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.563 5.584 5.608 + 5.640 5.649 5.665 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.180 24.238 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.406 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.596 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.856 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.186 4.195 4.226 4.233 4.246 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.640 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679500 -0.004102 + 2 C -0.090914 0.030004 + 3 C -0.636086 0.005511 + 4 C -0.274091 -0.056274 + 5 C -0.664222 0.077190 + 6 O -0.117600 0.890901 + 7 H 0.206790 0.001979 + 8 H 0.224896 0.000003 + 9 H 0.190183 -0.000584 + 10 H 0.277726 0.001827 + 11 H 0.206034 -0.000023 + 12 H 0.197527 -0.001246 + 13 H 0.208247 0.001327 + 14 H 0.300246 0.037390 + 15 H 0.225612 -0.003854 + 16 H 0.206777 0.020669 + 17 H 0.218375 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7346 Y -2.0355 Z 0.2728 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1478 XY -3.4479 YY -42.8281 + XZ 0.4725 YZ 0.4442 ZZ -39.4137 + Octopole Moments (Debye-Ang^2) + XXX 5.7444 XXY -3.6712 XYY -2.2077 + YYY 0.1999 XXZ -1.1742 XYZ 0.1715 + YYZ 0.0358 XZZ 1.8602 YZZ 1.0313 + ZZZ 0.1972 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2276 XXXY 1.3556 XXYY -150.5121 + XYYY -4.1116 YYYY -334.3716 XXXZ 6.9376 + XXYZ -0.0136 XYYZ 0.9280 YYYZ -0.3076 + XXZZ -99.1316 XYZZ 0.7952 YYZZ -72.6616 + XZZZ -2.1921 YZZZ 1.0344 ZZZZ -88.5965 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2733862 2.6789960 6.2371758 -1.2822569 -6.5621876 -7.3631188 + 2 6.8253471 0.7116869 -5.3523332 1.4447432 5.1624558 -12.4698020 + 3 -0.9014270 3.9008599 -0.5920509 -4.4883323 0.9191616 1.9447978 + 7 8 9 10 11 12 + 1 2.1461837 0.5801769 -0.4629469 0.0585887 1.0101034 2.2115569 + 2 0.8426528 0.8559854 2.1733124 0.0631392 -0.5868525 -0.3001580 + 3 0.6095645 -2.0971867 0.6314459 2.6197297 -2.0476873 0.8615945 + 13 14 15 16 17 + 1 0.0570447 -0.1032480 -0.8886808 -0.2679813 -2.3227921 + 2 -2.2657699 0.0509927 0.5870438 2.2115313 0.0460251 + 3 0.5063143 -2.6512815 2.1312891 -0.6359414 -0.7108503 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2733862 2.6789960 6.2371758 -1.2822569 -6.5621876 -7.3631188 + 2 6.8253471 0.7116869 -5.3523332 1.4447432 5.1624558 -12.4698020 + 3 -0.9014270 3.9008599 -0.5920509 -4.4883323 0.9191616 1.9447978 + 7 8 9 10 11 12 + 1 2.1461837 0.5801769 -0.4629469 0.0585887 1.0101034 2.2115569 + 2 0.8426528 0.8559854 2.1733124 0.0631392 -0.5868525 -0.3001580 + 3 0.6095645 -2.0971867 0.6314459 2.6197297 -2.0476873 0.8615945 + 13 14 15 16 17 + 1 0.0570447 -0.1032480 -0.8886808 -0.2679813 -2.3227921 + 2 -2.2657699 0.0509927 0.5870438 2.2115313 0.0460251 + 3 0.5063143 -2.6512815 2.1312891 -0.6359414 -0.7108503 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5529718 -7.2314075 -9.4749447 3.3396080 10.5918430 14.7150748 + 2 -8.9594051 -1.8810242 6.5605256 -4.6063955 -6.9971146 24.6630369 + 3 0.3534717 -4.8197976 0.9102235 6.1823876 -1.0678557 -4.0758346 + 7 8 9 10 11 12 + 1 -6.3794681 -1.0833079 2.3193780 0.5013206 -2.4328608 -6.3171033 + 2 -1.8840407 -2.0317926 -6.0419111 0.0058852 1.4100029 0.4132811 + 3 -1.8531324 6.2261281 -1.8156551 -8.0195554 6.0880901 -2.5731981 + 13 14 15 16 17 + 1 0.7925464 -0.1442048 1.8284553 -0.2595422 6.7875849 + 2 6.6180490 -0.0846683 -1.2738609 -6.4075414 0.4969738 + 3 -1.4709757 8.1688841 -6.4188272 1.8950828 2.2905640 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976132 0.1253156 -0.2272022 0.1558562 0.1742181 -0.3075672 + 2 -0.3584447 0.0675211 0.2954798 0.4396934 -0.2195384 -0.6476172 + 3 0.1000168 -0.1399066 0.0158012 0.0369732 -0.0426737 0.2152378 + 7 8 9 10 11 12 + 1 0.4693036 0.0134874 -0.2635127 -0.0758701 0.0921948 0.4380278 + 2 0.0588506 0.0551188 0.3821962 -0.0104184 -0.0281690 0.0406993 + 3 0.1598647 -0.4639632 0.1497887 0.4589801 -0.4572421 0.2133793 + 13 14 15 16 17 + 1 -0.1748502 0.0485980 -0.0375967 0.1331894 -0.4659788 + 2 -0.4430878 0.0139873 0.0247603 0.4443863 -0.1154176 + 3 0.1167108 -0.4958979 0.4809215 -0.1550070 -0.1929835 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3606671 4.4536489 3.4212572 -2.2115343 -4.1678287 -7.0784654 + 2 2.4253096 1.1112099 -1.4464590 2.7652621 2.0087326 -11.6160585 + 3 0.4676925 1.0227151 -0.3299710 -1.7050148 0.1810615 1.9390998 + 7 8 9 10 11 12 + 1 3.8457555 0.4924930 -1.6380893 -0.4979311 1.3477754 3.7444552 + 2 0.9935511 1.1318668 3.5537942 -0.0604940 -0.8015857 -0.1475480 + 3 1.1112099 -3.7449444 1.0601368 5.0286130 -3.6627735 1.5351890 + 13 14 15 16 17 + 1 -0.7043695 0.2064051 -0.9098106 0.4162127 -4.0806410 + 2 -3.9874227 0.0209353 0.6672925 3.8285916 -0.4469777 + 3 0.8679821 -5.1101706 3.8901967 -1.1307227 -1.4202994 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3606671 4.4536489 3.4212572 -2.2115343 -4.1678287 -7.0784654 + 2 2.4253096 1.1112099 -1.4464590 2.7652621 2.0087326 -11.6160585 + 3 0.4676925 1.0227151 -0.3299710 -1.7050148 0.1810615 1.9390998 + 7 8 9 10 11 12 + 1 3.8457555 0.4924930 -1.6380893 -0.4979311 1.3477754 3.7444552 + 2 0.9935511 1.1318668 3.5537942 -0.0604940 -0.8015857 -0.1475480 + 3 1.1112099 -3.7449444 1.0601368 5.0286130 -3.6627735 1.5351890 + 13 14 15 16 17 + 1 -0.7043695 0.2064051 -0.9098106 0.4162127 -4.0806410 + 2 -3.9874227 0.0209353 0.6672925 3.8285916 -0.4469777 + 3 0.8679821 -5.1101706 3.8901967 -1.1307227 -1.4202994 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165548 -0.0264864 0.0436985 -0.0017079 -0.0360619 0.0340711 + 2 0.0672446 -0.0094198 -0.0572160 -0.0432550 0.0453674 0.0704569 + 3 -0.0202506 0.0360748 -0.0039682 -0.0259201 0.0102596 -0.0233208 + 7 8 9 10 11 12 + 1 -0.0817638 -0.0028618 0.0451681 0.0138464 -0.0172137 -0.0769399 + 2 -0.0110306 -0.0112114 -0.0673918 0.0018771 0.0066130 -0.0062888 + 3 -0.0275193 0.0805494 -0.0257231 -0.0877429 0.0795915 -0.0369762 + 13 14 15 16 17 + 1 0.0296089 -0.0075205 0.0076502 -0.0218834 0.0818413 + 2 0.0782251 -0.0012338 -0.0051967 -0.0769583 0.0194180 + 3 -0.0200466 0.0883932 -0.0835650 0.0265906 0.0335737 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000232 0.0000666 -0.0000154 -0.0000350 -0.0000171 -0.0000055 + 2 0.0000515 -0.0000261 -0.0000029 0.0000482 -0.0000973 0.0000161 + 3 -0.0004967 -0.0000545 0.0000345 0.0000935 -0.0000467 -0.0000200 + 7 8 9 10 11 12 + 1 0.0000110 -0.0000124 -0.0000028 -0.0000454 -0.0000009 -0.0000033 + 2 -0.0000168 -0.0000330 -0.0000000 -0.0000109 0.0000088 -0.0000144 + 3 -0.0000126 0.0005831 -0.0000067 0.0000247 -0.0000213 -0.0000115 + 13 14 15 16 17 + 1 -0.0000197 0.0000298 0.0000173 -0.0000049 0.0000144 + 2 -0.0000062 0.0000131 0.0000390 0.0000094 0.0000216 + 3 -0.0000152 -0.0000727 0.0000152 0.0000023 0.0000045 + Max gradient component = 5.831E-04 + RMS gradient = 1.120E-04 + Gradient time: CPU 72.92 s wall 73.02 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1800837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3991850231 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2024150237 1.60E-05 + 2 -272.2021809757 2.69E-06 + 3 -272.2021810591 1.66E-06 + 4 -272.2021810912 4.54E-07 + 5 -272.2021810938 1.40E-07 + 6 -272.2021810946 3.88E-08 + 7 -272.2021810942 1.15E-08 + 8 -272.2021810942 3.48E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 545.17 s wall 549.43 s + SCF energy in the final basis set = -272.2021810942 + Total energy in the final basis set = -272.2021810942 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.702 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.143 4.161 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.380 + 4.402 4.411 4.425 4.444 4.459 4.488 4.501 4.523 + 4.566 4.577 4.630 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.586 5.609 + 5.640 5.651 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.280 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.384 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.540 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.379 4.401 4.408 4.417 4.441 4.459 4.478 4.500 + 4.522 4.563 4.576 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.578 5.594 + 5.610 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.067 24.115 24.181 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.681059 -0.004114 + 2 C -0.090252 0.030024 + 3 C -0.635928 0.005509 + 4 C -0.274078 -0.056280 + 5 C -0.664300 0.077188 + 6 O -0.117593 0.890902 + 7 H 0.206761 0.001980 + 8 H 0.225886 0.000002 + 9 H 0.190105 -0.000585 + 10 H 0.277701 0.001828 + 11 H 0.206003 -0.000023 + 12 H 0.197510 -0.001246 + 13 H 0.208260 0.001327 + 14 H 0.300200 0.037390 + 15 H 0.225611 -0.003854 + 16 H 0.206794 0.020670 + 17 H 0.218377 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0359 Z 0.2741 + Tot 2.1817 + Quadrupole Moments (Debye-Ang) + XX -40.1460 XY -3.4474 YY -42.8259 + XZ 0.4706 YZ 0.4419 ZZ -39.4124 + Octopole Moments (Debye-Ang^2) + XXX 5.7368 XXY -3.6747 XYY -2.2107 + YYY 0.1902 XXZ -1.1675 XYZ 0.1747 + YYZ 0.0439 XZZ 1.8583 YZZ 1.0288 + ZZZ 0.2064 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2097 XXXY 1.3680 XXYY -150.5038 + XYYY -4.0979 YYYY -334.3431 XXXZ 6.9153 + XXYZ -0.0251 XYYZ 0.9173 YYYZ -0.3352 + XXZZ -99.1212 XYZZ 0.7979 YYZZ -72.6502 + XZZZ -2.2041 YZZZ 1.0206 ZZZZ -88.5626 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2731018 2.6787984 6.2371967 -1.2823688 -6.5622779 -7.3631586 + 2 6.8248591 0.7112385 -5.3524975 1.4446492 5.1624373 -12.4698469 + 3 -0.8964289 3.9010135 -0.5921247 -4.4884482 0.9191112 1.9447485 + 7 8 9 10 11 12 + 1 2.1463230 0.5808585 -0.4630340 0.0585761 1.0101039 2.2115672 + 2 0.8426583 0.8571791 2.1734200 0.0631166 -0.5868550 -0.3001775 + 3 0.6096727 -2.1021871 0.6315508 2.6197518 -2.0477182 0.8615910 + 13 14 15 16 17 + 1 0.0570444 -0.1032399 -0.8886934 -0.2680011 -2.3227964 + 2 -2.2657804 0.0509996 0.5870414 2.2115338 0.0460242 + 3 0.5063086 -2.6513162 2.1312897 -0.6359577 -0.7108568 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2731018 2.6787984 6.2371967 -1.2823688 -6.5622779 -7.3631586 + 2 6.8248591 0.7112385 -5.3524975 1.4446492 5.1624373 -12.4698469 + 3 -0.8964289 3.9010135 -0.5921247 -4.4884482 0.9191112 1.9447485 + 7 8 9 10 11 12 + 1 2.1463230 0.5808585 -0.4630340 0.0585761 1.0101039 2.2115672 + 2 0.8426583 0.8571791 2.1734200 0.0631166 -0.5868550 -0.3001775 + 3 0.6096727 -2.1021871 0.6315508 2.6197518 -2.0477182 0.8615910 + 13 14 15 16 17 + 1 0.0570444 -0.1032399 -0.8886934 -0.2680011 -2.3227964 + 2 -2.2657804 0.0509996 0.5870414 2.2115338 0.0460242 + 3 0.5063086 -2.6513162 2.1312897 -0.6359577 -0.7108568 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5517230 -7.2317183 -9.4747166 3.3390113 10.5927161 14.7150938 + 2 -8.9536158 -1.8802900 6.5591308 -4.6071687 -6.9968521 24.6630866 + 3 0.3402998 -4.8147887 0.9100464 6.1820488 -1.0682532 -4.0756047 + 7 8 9 10 11 12 + 1 -6.3791549 -1.0844565 2.3190558 0.5013628 -2.4329074 -6.3171891 + 2 -1.8842440 -2.0365369 -6.0419527 0.0057067 1.4102094 0.4134759 + 3 -1.8504731 6.2300505 -1.8136912 -8.0195256 6.0880834 -2.5732443 + 13 14 15 16 17 + 1 0.7924971 -0.1441414 1.8284958 -0.2597790 6.7875534 + 2 6.6178330 -0.0844287 -1.2738046 -6.4074790 0.4969300 + 3 -1.4709254 8.1689803 -6.4188593 1.8952815 2.2905750 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0978262 0.1254178 -0.2272436 0.1559626 0.1741571 -0.3075615 + 2 -0.3590743 0.0675411 0.2956923 0.4397844 -0.2195583 -0.6476125 + 3 0.1013686 -0.1403800 0.0158263 0.0370249 -0.0426442 0.2152289 + 7 8 9 10 11 12 + 1 0.4692923 0.0135346 -0.2634837 -0.0758764 0.0921984 0.4380365 + 2 0.0588786 0.0554145 0.3822129 -0.0104054 -0.0281839 0.0406816 + 3 0.1596433 -0.4645316 0.1496106 0.4589893 -0.4572443 0.2133841 + 13 14 15 16 17 + 1 -0.1748472 0.0485982 -0.0375987 0.1332129 -0.4659730 + 2 -0.4430713 0.0139756 0.0247567 0.4443820 -0.1154140 + 3 0.1167073 -0.4959070 0.4809245 -0.1550178 -0.1929829 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3598633 4.4540592 3.4210462 -2.2109132 -4.1685606 -7.0784498 + 2 2.4204968 1.1109017 -1.4450847 2.7660567 2.0085051 -11.6160682 + 3 0.4758456 1.0179898 -0.3297430 -1.7046070 0.1814867 1.9389255 + 7 8 9 10 11 12 + 1 3.8453000 0.4929586 -1.6376990 -0.4979564 1.3478197 3.7445224 + 2 0.9937225 1.1352396 3.5537044 -0.0603096 -0.8017789 -0.1477079 + 3 1.1086566 -3.7445890 1.0582464 5.0285480 -3.6627338 1.5352347 + 13 14 15 16 17 + 1 -0.7043222 0.2063298 -0.9098362 0.4164487 -4.0806105 + 2 -3.9872096 0.0206965 0.6672417 3.8285297 -0.4469359 + 3 0.8679393 -5.1102251 3.8902253 -1.1308956 -1.4203044 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3598633 4.4540592 3.4210462 -2.2109132 -4.1685606 -7.0784498 + 2 2.4204968 1.1109017 -1.4450847 2.7660567 2.0085051 -11.6160682 + 3 0.4758456 1.0179898 -0.3297430 -1.7046070 0.1814867 1.9389255 + 7 8 9 10 11 12 + 1 3.8453000 0.4929586 -1.6376990 -0.4979564 1.3478197 3.7445224 + 2 0.9937225 1.1352396 3.5537044 -0.0603096 -0.8017789 -0.1477079 + 3 1.1086566 -3.7445890 1.0582464 5.0285480 -3.6627338 1.5352347 + 13 14 15 16 17 + 1 -0.7043222 0.2063298 -0.9098362 0.4164487 -4.0806105 + 2 -3.9872096 0.0206965 0.6672417 3.8285297 -0.4469359 + 3 0.8679393 -5.1102251 3.8902253 -1.1308956 -1.4203044 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165786 -0.0264971 0.0437022 -0.0017217 -0.0360527 0.0340702 + 2 0.0673394 -0.0094220 -0.0572425 -0.0432704 0.0453702 0.0704564 + 3 -0.0204859 0.0361488 -0.0039726 -0.0259267 0.0102529 -0.0233192 + 7 8 9 10 11 12 + 1 -0.0817533 -0.0028691 0.0451599 0.0138468 -0.0172139 -0.0769406 + 2 -0.0110333 -0.0112662 -0.0673878 0.0018739 0.0066145 -0.0062865 + 3 -0.0274727 0.0806412 -0.0256873 -0.0877425 0.0795912 -0.0369769 + 13 14 15 16 17 + 1 0.0296082 -0.0075209 0.0076504 -0.0218875 0.0818406 + 2 0.0782217 -0.0012315 -0.0051960 -0.0769573 0.0194174 + 3 -0.0200461 0.0883942 -0.0835654 0.0265932 0.0335736 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000056 0.0000600 -0.0000152 -0.0000299 -0.0000180 -0.0000059 + 2 0.0000052 -0.0000307 -0.0000015 0.0000512 -0.0000977 0.0000155 + 3 0.0005992 -0.0000167 0.0000323 0.0000920 -0.0000465 -0.0000210 + 7 8 9 10 11 12 + 1 0.0000070 0.0000261 -0.0000011 -0.0000470 0.0000008 -0.0000036 + 2 -0.0000180 0.0000302 -0.0000033 -0.0000178 0.0000061 -0.0000143 + 3 0.0000268 -0.0006160 0.0000294 0.0000210 -0.0000217 -0.0000114 + 13 14 15 16 17 + 1 -0.0000196 0.0000259 0.0000179 -0.0000060 0.0000142 + 2 -0.0000066 0.0000115 0.0000392 0.0000094 0.0000216 + 3 -0.0000164 -0.0000738 0.0000149 0.0000035 0.0000044 + Max gradient component = 6.160E-04 + RMS gradient = 1.242E-04 + Gradient time: CPU 74.66 s wall 74.63 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6609811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3943396833 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2019876369 8.31E-06 + 2 -272.2021814226 1.51E-06 + 3 -272.2021814458 1.12E-06 + 4 -272.2021814605 3.12E-07 + 5 -272.2021814613 7.92E-08 + 6 -272.2021814605 2.31E-08 + 7 -272.2021814607 6.80E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 490.13 s wall 494.55 s + SCF energy in the final basis set = -272.2021814607 + Total energy in the final basis set = -272.2021814607 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.929 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.225 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.665 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.181 24.238 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.055 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.245 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.640 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679909 -0.004108 + 2 C -0.090700 0.030013 + 3 C -0.635990 0.005510 + 4 C -0.274109 -0.056276 + 5 C -0.664320 0.077189 + 6 O -0.117593 0.890903 + 7 H 0.206760 0.001980 + 8 H 0.225418 0.000003 + 9 H 0.189883 -0.000584 + 10 H 0.277734 0.001827 + 11 H 0.206016 -0.000023 + 12 H 0.197518 -0.001246 + 13 H 0.208258 0.001327 + 14 H 0.300225 0.037389 + 15 H 0.225657 -0.003854 + 16 H 0.206780 0.020670 + 17 H 0.218372 -0.000718 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7346 Y -2.0352 Z 0.2737 + Tot 2.1810 + Quadrupole Moments (Debye-Ang) + XX -40.1461 XY -3.4487 YY -42.8298 + XZ 0.4710 YZ 0.4424 ZZ -39.4137 + Octopole Moments (Debye-Ang^2) + XXX 5.7346 XXY -3.6723 XYY -2.2046 + YYY 0.2057 XXZ -1.1701 XYZ 0.1745 + YYZ 0.0417 XZZ 1.8590 YZZ 1.0316 + ZZZ 0.2024 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1980 XXXY 1.3705 XXYY -150.5134 + XYYY -4.1164 YYYY -334.3962 XXXZ 6.9260 + XXYZ -0.0214 XYYZ 0.9194 YYYZ -0.3265 + XXZZ -99.1254 XYZZ 0.7971 YYZZ -72.6599 + XZZZ -2.1980 YZZZ 1.0257 ZZZZ -88.5805 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2734240 2.6790555 6.2372169 -1.2822899 -6.5623268 -7.3631274 + 2 6.8266808 0.7114633 -5.3523842 1.4446096 5.1623488 -12.4698638 + 3 -0.8982321 3.9009367 -0.5920848 -4.4884120 0.9191223 1.9447706 + 7 8 9 10 11 12 + 1 2.1461789 0.5805485 -0.4632261 0.0586004 1.0101074 2.2115632 + 2 0.8427126 0.8566047 2.1719304 0.0631246 -0.5868497 -0.3001608 + 3 0.6096186 -2.0996401 0.6308063 2.6197425 -2.0477011 0.8615924 + 13 14 15 16 17 + 1 0.0570478 -0.1032394 -0.8886987 -0.2680336 -2.3228010 + 2 -2.2657739 0.0509887 0.5870306 2.2115193 0.0460189 + 3 0.5063115 -2.6513042 2.1312973 -0.6359680 -0.7108557 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2734240 2.6790555 6.2372169 -1.2822899 -6.5623268 -7.3631274 + 2 6.8266808 0.7114633 -5.3523842 1.4446096 5.1623488 -12.4698638 + 3 -0.8982321 3.9009367 -0.5920848 -4.4884120 0.9191223 1.9447706 + 7 8 9 10 11 12 + 1 2.1461789 0.5805485 -0.4632261 0.0586004 1.0101074 2.2115632 + 2 0.8427126 0.8566047 2.1719304 0.0631246 -0.5868497 -0.3001608 + 3 0.6096186 -2.0996401 0.6308063 2.6197425 -2.0477011 0.8615924 + 13 14 15 16 17 + 1 0.0570478 -0.1032394 -0.8886987 -0.2680336 -2.3228010 + 2 -2.2657739 0.0509887 0.5870306 2.2115193 0.0460189 + 3 0.5063115 -2.6513042 2.1312973 -0.6359680 -0.7108557 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5558970 -7.2319333 -9.4749218 3.3393527 10.5924030 14.7150920 + 2 -8.9622015 -1.8808404 6.5595145 -4.6067217 -6.9969308 24.6631763 + 3 0.3443413 -4.8170405 0.9101700 6.1816593 -1.0677127 -4.0758123 + 7 8 9 10 11 12 + 1 -6.3805766 -1.0841008 2.3243760 0.5015121 -2.4329141 -6.3171063 + 2 -1.8825924 -2.0341493 -6.0376885 0.0057179 1.4100718 0.4133252 + 3 -1.8510491 6.2282110 -1.8131208 -8.0194239 6.0880637 -2.5732134 + 13 14 15 16 17 + 1 0.7925721 -0.1440920 1.8283268 -0.2597805 6.7876876 + 2 6.6179324 -0.0844108 -1.2738338 -6.4074365 0.4970677 + 3 -1.4709732 8.1689812 -6.4187617 1.8950241 2.2906570 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0974430 0.1253699 -0.2272295 0.1558920 0.1741922 -0.3075673 + 2 -0.3581501 0.0674586 0.2956001 0.4397447 -0.2195428 -0.6476190 + 3 0.1009202 -0.1401534 0.0158150 0.0370363 -0.0426791 0.2152400 + 7 8 9 10 11 12 + 1 0.4693736 0.0135289 -0.2638382 -0.0758850 0.0921981 0.4380297 + 2 0.0587559 0.0552483 0.3817825 -0.0104074 -0.0281767 0.0406949 + 3 0.1597006 -0.4642712 0.1495452 0.4589759 -0.4572414 0.2133816 + 13 14 15 16 17 + 1 -0.1748517 0.0485939 -0.0375896 0.1332100 -0.4659838 + 2 -0.4430797 0.0139737 0.0247609 0.4443796 -0.1154234 + 3 0.1167100 -0.4959037 0.4809128 -0.1549989 -0.1929901 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3631787 4.4540789 3.4212172 -2.2112732 -4.1682315 -7.0784739 + 2 2.4267070 1.1112936 -1.4455028 2.7656814 2.0086583 -11.6161347 + 3 0.4735246 1.0200957 -0.3298961 -1.7042607 0.1809613 1.9391030 + 7 8 9 10 11 12 + 1 3.8467864 0.4928976 -1.6423010 -0.4981218 1.3478224 3.7444502 + 2 0.9921548 1.1335312 3.5510693 -0.0603225 -0.8016516 -0.1475859 + 3 1.1092430 -3.7449141 1.0583567 5.0284691 -3.6627340 1.5352048 + 13 14 15 16 17 + 1 -0.7043962 0.2062848 -0.9096692 0.4164816 -4.0807309 + 2 -3.9873094 0.0206917 0.6672784 3.8285021 -0.4470610 + 3 0.8679828 -5.1102406 3.8901305 -1.1306445 -1.4203815 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3631787 4.4540789 3.4212172 -2.2112732 -4.1682315 -7.0784739 + 2 2.4267070 1.1112936 -1.4455028 2.7656814 2.0086583 -11.6161347 + 3 0.4735246 1.0200957 -0.3298961 -1.7042607 0.1809613 1.9391030 + 7 8 9 10 11 12 + 1 3.8467864 0.4928976 -1.6423010 -0.4981218 1.3478224 3.7444502 + 2 0.9921548 1.1335312 3.5510693 -0.0603225 -0.8016516 -0.1475859 + 3 1.1092430 -3.7449141 1.0583567 5.0284691 -3.6627340 1.5352048 + 13 14 15 16 17 + 1 -0.7043962 0.2062848 -0.9096692 0.4164816 -4.0807309 + 2 -3.9873094 0.0206917 0.6672784 3.8285021 -0.4470610 + 3 0.8679828 -5.1102406 3.8901305 -1.1306445 -1.4203815 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165195 -0.0264933 0.0437005 -0.0017130 -0.0360563 0.0340711 + 2 0.0671901 -0.0094222 -0.0572330 -0.0432634 0.0453686 0.0704572 + 3 -0.0204123 0.0361149 -0.0039700 -0.0259314 0.0102609 -0.0233214 + 7 8 9 10 11 12 + 1 -0.0817815 -0.0028689 0.0452323 0.0138492 -0.0172141 -0.0769397 + 2 -0.0110064 -0.0112378 -0.0673114 0.0018747 0.0066135 -0.0062883 + 3 -0.0274843 0.0805988 -0.0256770 -0.0877409 0.0795911 -0.0369765 + 13 14 15 16 17 + 1 0.0296094 -0.0075195 0.0076483 -0.0218864 0.0818424 + 2 0.0782233 -0.0012310 -0.0051967 -0.0769565 0.0194192 + 3 -0.0200467 0.0883940 -0.0835635 0.0265893 0.0335749 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002176 0.0000777 -0.0000168 -0.0000314 -0.0000194 -0.0000055 + 2 0.0002264 -0.0000470 -0.0000054 0.0000507 -0.0000980 0.0000161 + 3 0.0001417 -0.0000466 0.0000341 0.0000914 -0.0000474 -0.0000200 + 7 8 9 10 11 12 + 1 -0.0000193 0.0000053 0.0002431 -0.0000452 -0.0000003 -0.0000030 + 2 0.0000246 -0.0000029 -0.0002177 -0.0000127 0.0000073 -0.0000148 + 3 0.0000288 -0.0000157 -0.0000896 0.0000226 -0.0000216 -0.0000111 + 13 14 15 16 17 + 1 -0.0000185 0.0000278 0.0000177 -0.0000089 0.0000143 + 2 -0.0000074 0.0000123 0.0000393 0.0000080 0.0000214 + 3 -0.0000156 -0.0000732 0.0000155 0.0000020 0.0000046 + Max gradient component = 2.431E-04 + RMS gradient = 7.481E-05 + Gradient time: CPU 74.61 s wall 74.56 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6629811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3960895316 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2023394260 9.58E-06 + 2 -272.2021814058 1.69E-06 + 3 -272.2021814371 1.16E-06 + 4 -272.2021814521 3.45E-07 + 5 -272.2021814536 8.48E-08 + 6 -272.2021814545 3.07E-08 + 7 -272.2021814547 7.31E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 485.41 s wall 489.50 s + SCF energy in the final basis set = -272.2021814547 + Total energy in the final basis set = -272.2021814547 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.588 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.702 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.142 4.161 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.609 + 5.640 5.651 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.280 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.459 4.477 4.500 + 4.522 4.564 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.593 + 5.610 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680647 -0.004107 + 2 C -0.090466 0.030015 + 3 C -0.636025 0.005510 + 4 C -0.274061 -0.056277 + 5 C -0.664200 0.077189 + 6 O -0.117601 0.890900 + 7 H 0.206791 0.001980 + 8 H 0.225363 0.000002 + 9 H 0.190404 -0.000585 + 10 H 0.277693 0.001828 + 11 H 0.206021 -0.000023 + 12 H 0.197519 -0.001246 + 13 H 0.208249 0.001327 + 14 H 0.300221 0.037390 + 15 H 0.225567 -0.003853 + 16 H 0.206791 0.020670 + 17 H 0.218380 -0.000720 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0362 Z 0.2733 + Tot 2.1819 + Quadrupole Moments (Debye-Ang) + XX -40.1477 XY -3.4466 YY -42.8242 + XZ 0.4721 YZ 0.4437 ZZ -39.4125 + Octopole Moments (Debye-Ang^2) + XXX 5.7466 XXY -3.6735 XYY -2.2138 + YYY 0.1844 XXZ -1.1716 XYZ 0.1718 + YYZ 0.0381 XZZ 1.8595 YZZ 1.0285 + ZZZ 0.2012 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2393 XXXY 1.3531 XXYY -150.5024 + XYYY -4.0932 YYYY -334.3185 XXXZ 6.9268 + XXYZ -0.0173 XYYZ 0.9259 YYYZ -0.3164 + XXZZ -99.1273 XYZZ 0.7960 YYZZ -72.6519 + XZZZ -2.1981 YZZZ 1.0293 ZZZZ -88.5786 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2730615 2.6787390 6.2371555 -1.2823359 -6.5621389 -7.3631499 + 2 6.8235251 0.7114626 -5.3524465 1.4447827 5.1625442 -12.4697851 + 3 -0.8996311 3.9009367 -0.5920907 -4.4883684 0.9191506 1.9447758 + 7 8 9 10 11 12 + 1 2.1463278 0.5804863 -0.4627518 0.0585645 1.0101000 2.2115609 + 2 0.8425984 0.8565589 2.1748031 0.0631312 -0.5868577 -0.3001747 + 3 0.6096186 -2.0997272 0.6321909 2.6197391 -2.0477044 0.8615932 + 13 14 15 16 17 + 1 0.0570413 -0.1032485 -0.8886755 -0.2679489 -2.3227875 + 2 -2.2657764 0.0510036 0.5870546 2.2115458 0.0460303 + 3 0.5063114 -2.6512935 2.1312816 -0.6359312 -0.7108514 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2730615 2.6787390 6.2371555 -1.2823359 -6.5621389 -7.3631499 + 2 6.8235251 0.7114626 -5.3524465 1.4447827 5.1625442 -12.4697851 + 3 -0.8996311 3.9009367 -0.5920907 -4.4883684 0.9191506 1.9447758 + 7 8 9 10 11 12 + 1 2.1463278 0.5804863 -0.4627518 0.0585645 1.0101000 2.2115609 + 2 0.8425984 0.8565589 2.1748031 0.0631312 -0.5868577 -0.3001747 + 3 0.6096186 -2.0997272 0.6321909 2.6197391 -2.0477044 0.8615932 + 13 14 15 16 17 + 1 0.0570413 -0.1032485 -0.8886755 -0.2679489 -2.3227875 + 2 -2.2657764 0.0510036 0.5870546 2.2115458 0.0460303 + 3 0.5063114 -2.6512935 2.1312816 -0.6359312 -0.7108514 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5487855 -7.2311910 -9.4747419 3.3392655 10.5921525 14.7150783 + 2 -8.9508328 -1.8804763 6.5601470 -4.6068374 -6.9970393 24.6629498 + 3 0.3494170 -4.8175362 0.9101007 6.1827620 -1.0683903 -4.0756195 + 7 8 9 10 11 12 + 1 -6.3780471 -1.0836621 2.3140450 0.5011717 -2.4328539 -6.3171859 + 2 -1.8856936 -2.0341737 -6.0461732 0.0058746 1.4101395 0.4134313 + 3 -1.8525572 6.2279749 -1.8162258 -8.0196565 6.0881091 -2.5732286 + 13 14 15 16 17 + 1 0.7924721 -0.1442520 1.8286240 -0.2595403 6.7874506 + 2 6.6179492 -0.0846850 -1.2738312 -6.4075850 0.4968359 + 3 -1.4709279 8.1688824 -6.4189253 1.8953393 2.2904820 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0979979 0.1253632 -0.2272160 0.1559266 0.1741834 -0.3075614 + 2 -0.3593675 0.0676037 0.2955714 0.4397328 -0.2195535 -0.6476108 + 3 0.1004673 -0.1401338 0.0158123 0.0369628 -0.0426393 0.2152263 + 7 8 9 10 11 12 + 1 0.4692224 0.0134931 -0.2631567 -0.0758615 0.0921951 0.4380347 + 2 0.0589733 0.0552846 0.3826261 -0.0104164 -0.0281761 0.0406860 + 3 0.1598074 -0.4642253 0.1498540 0.4589935 -0.4572449 0.2133817 + 13 14 15 16 17 + 1 -0.1748458 0.0486022 -0.0376059 0.1331922 -0.4659680 + 2 -0.4430793 0.0139892 0.0247561 0.4443887 -0.1154082 + 3 0.1167080 -0.4959011 0.4809332 -0.1550258 -0.1929763 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3573432 4.4536278 3.4210885 -2.2111732 -4.1681544 -7.0784430 + 2 2.4191114 1.1108199 -1.4460455 2.7656324 2.0085826 -11.6159944 + 3 0.4700281 1.0206001 -0.3298187 -1.7053471 0.1815814 1.9389151 + 7 8 9 10 11 12 + 1 3.8442699 0.4925530 -1.6334789 -0.4977660 1.3477725 3.7445271 + 2 0.9951200 1.1335698 3.5564274 -0.0604818 -0.8017121 -0.1476696 + 3 1.1106242 -3.7446281 1.0600269 5.0286915 -3.6627727 1.5352185 + 13 14 15 16 17 + 1 -0.7042962 0.2064480 -0.9099774 0.4161795 -4.0805205 + 2 -3.9873223 0.0209389 0.6672554 3.8286203 -0.4468524 + 3 0.8679387 -5.1101544 3.8902920 -1.1309730 -1.4202224 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3573432 4.4536278 3.4210885 -2.2111732 -4.1681544 -7.0784430 + 2 2.4191114 1.1108199 -1.4460455 2.7656324 2.0085826 -11.6159944 + 3 0.4700281 1.0206001 -0.3298187 -1.7053471 0.1815814 1.9389151 + 7 8 9 10 11 12 + 1 3.8442699 0.4925530 -1.6334789 -0.4977660 1.3477725 3.7445271 + 2 0.9951200 1.1335698 3.5564274 -0.0604818 -0.8017121 -0.1476696 + 3 1.1106242 -3.7446281 1.0600269 5.0286915 -3.6627727 1.5352185 + 13 14 15 16 17 + 1 -0.7042962 0.2064480 -0.9099774 0.4161795 -4.0805205 + 2 -3.9873223 0.0209389 0.6672554 3.8286203 -0.4468524 + 3 0.8679387 -5.1101544 3.8902920 -1.1309730 -1.4202224 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0166140 -0.0264901 0.0437002 -0.0017167 -0.0360583 0.0340702 + 2 0.0673938 -0.0094196 -0.0572254 -0.0432619 0.0453689 0.0704561 + 3 -0.0203242 0.0361088 -0.0039709 -0.0259156 0.0102517 -0.0233185 + 7 8 9 10 11 12 + 1 -0.0817356 -0.0028621 0.0450955 0.0138440 -0.0172135 -0.0769408 + 2 -0.0110575 -0.0112397 -0.0674683 0.0018763 0.0066140 -0.0062870 + 3 -0.0275077 0.0805918 -0.0257334 -0.0877445 0.0795916 -0.0369766 + 13 14 15 16 17 + 1 0.0296077 -0.0075218 0.0076523 -0.0218845 0.0818395 + 2 0.0782234 -0.0012343 -0.0051960 -0.0769590 0.0194162 + 3 -0.0200461 0.0883934 -0.0835670 0.0265945 0.0335724 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002354 0.0000488 -0.0000137 -0.0000336 -0.0000157 -0.0000058 + 2 -0.0001701 -0.0000097 0.0000010 0.0000486 -0.0000970 0.0000156 + 3 -0.0000429 -0.0000244 0.0000327 0.0000938 -0.0000458 -0.0000209 + 7 8 9 10 11 12 + 1 0.0000374 0.0000083 -0.0002470 -0.0000473 0.0000002 -0.0000040 + 2 -0.0000595 -0.0000002 0.0002151 -0.0000160 0.0000076 -0.0000139 + 3 -0.0000146 -0.0000139 0.0001125 0.0000231 -0.0000214 -0.0000118 + 13 14 15 16 17 + 1 -0.0000208 0.0000279 0.0000175 -0.0000020 0.0000142 + 2 -0.0000054 0.0000124 0.0000389 0.0000108 0.0000218 + 3 -0.0000159 -0.0000732 0.0000146 0.0000037 0.0000044 + Max gradient component = 2.470E-04 + RMS gradient = 7.063E-05 + Gradient time: CPU 72.71 s wall 72.82 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2641309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3993232933 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022101400 3.89E-06 + 2 -272.2021813082 5.18E-07 + 3 -272.2021813121 3.55E-07 + 4 -272.2021813134 8.43E-08 + 5 -272.2021813139 2.66E-08 + 6 -272.2021813131 1.33E-08 + 7 -272.2021813134 2.54E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 481.94 s wall 486.70 s + SCF energy in the final basis set = -272.2021813134 + Total energy in the final basis set = -272.2021813134 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.588 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.314 1.330 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.876 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.143 4.161 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.630 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.609 + 5.640 5.651 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.280 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.379 4.401 4.408 4.417 4.441 4.459 4.478 4.500 + 4.522 4.564 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.594 + 5.610 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680448 -0.004107 + 2 C -0.090695 0.030015 + 3 C -0.636055 0.005510 + 4 C -0.273923 -0.056278 + 5 C -0.664313 0.077188 + 6 O -0.117588 0.890905 + 7 H 0.206751 0.001980 + 8 H 0.225359 0.000003 + 9 H 0.190396 -0.000585 + 10 H 0.277726 0.001827 + 11 H 0.206018 -0.000023 + 12 H 0.197509 -0.001246 + 13 H 0.208254 0.001327 + 14 H 0.300215 0.037389 + 15 H 0.225624 -0.003854 + 16 H 0.206792 0.020669 + 17 H 0.218379 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7343 Y -2.0361 Z 0.2734 + Tot 2.1817 + Quadrupole Moments (Debye-Ang) + XX -40.1464 XY -3.4474 YY -42.8271 + XZ 0.4715 YZ 0.4434 ZZ -39.4123 + Octopole Moments (Debye-Ang^2) + XXX 5.7400 XXY -3.6759 XYY -2.2085 + YYY 0.1905 XXZ -1.1706 XYZ 0.1730 + YYZ 0.0396 XZZ 1.8587 YZZ 1.0271 + ZZZ 0.2013 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2136 XXXY 1.3685 XXYY -150.5016 + XYYY -4.1001 YYYY -334.3323 XXXZ 6.9256 + XXYZ -0.0190 XYYZ 0.9229 YYYZ -0.3203 + XXZZ -99.1254 XYZZ 0.7988 YYZZ -72.6477 + XZZZ -2.1979 YZZZ 1.0301 ZZZZ -88.5784 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2748240 2.6788976 6.2372173 -1.2823995 -6.5623305 -7.3631780 + 2 6.8240970 0.7111463 -5.3524847 1.4446118 5.1624660 -12.4698673 + 3 -0.8999432 3.9009473 -0.5920981 -4.4884294 0.9191283 1.9447682 + 7 8 9 10 11 12 + 1 2.1463104 0.5805404 -0.4644285 0.0585791 1.0101077 2.2115690 + 2 0.8426797 0.8566032 2.1748425 0.0631032 -0.5868605 -0.3001741 + 3 0.6096186 -2.0997375 0.6326087 2.6197630 -2.0477077 0.8615934 + 13 14 15 16 17 + 1 0.0570458 -0.1032514 -0.8886991 -0.2680045 -2.3227999 + 2 -2.2657818 0.0509904 0.5870465 2.2115550 0.0460268 + 3 0.5063114 -2.6513090 2.1312937 -0.6359532 -0.7108546 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2748240 2.6788976 6.2372173 -1.2823995 -6.5623305 -7.3631780 + 2 6.8240970 0.7111463 -5.3524847 1.4446118 5.1624660 -12.4698673 + 3 -0.8999432 3.9009473 -0.5920981 -4.4884294 0.9191283 1.9447682 + 7 8 9 10 11 12 + 1 2.1463104 0.5805404 -0.4644285 0.0585791 1.0101077 2.2115690 + 2 0.8426797 0.8566032 2.1748425 0.0631032 -0.5868605 -0.3001741 + 3 0.6096186 -2.0997375 0.6326087 2.6197630 -2.0477077 0.8615934 + 13 14 15 16 17 + 1 0.0570458 -0.1032514 -0.8886991 -0.2680045 -2.3227999 + 2 -2.2657818 0.0509904 0.5870465 2.2115550 0.0460268 + 3 0.5063114 -2.6513090 2.1312937 -0.6359532 -0.7108546 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5577140 -7.2304309 -9.4751316 3.3392484 10.5928160 14.7151236 + 2 -8.9549564 -1.8812642 6.5594934 -4.6077456 -6.9968584 24.6631769 + 3 0.3496844 -4.8168784 0.9103071 6.1810166 -1.0678561 -4.0757303 + 7 8 9 10 11 12 + 1 -6.3791923 -1.0839830 2.3232455 0.5014543 -2.4329218 -6.3171756 + 2 -1.8844165 -2.0343611 -6.0416007 0.0058122 1.4101962 0.4134749 + 3 -1.8518199 6.2279335 -1.8170480 -8.0194928 6.0880682 -2.5731985 + 13 14 15 16 17 + 1 0.7925752 -0.1441321 1.8284308 -0.2597267 6.7875142 + 2 6.6178228 -0.0844256 -1.2738108 -6.4074692 0.4969321 + 3 -1.4709644 8.1691151 -6.4188001 1.8951104 2.2905532 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0972496 0.1252915 -0.2272108 0.1559618 0.1741403 -0.3075604 + 2 -0.3590149 0.0676035 0.2956301 0.4398408 -0.2195665 -0.6476154 + 3 0.1004251 -0.1401820 0.0158045 0.0370915 -0.0426683 0.2152340 + 7 8 9 10 11 12 + 1 0.4692891 0.0135035 -0.2639041 -0.0758793 0.0921972 0.4380305 + 2 0.0589015 0.0552975 0.3822078 -0.0104103 -0.0281812 0.0406817 + 3 0.1597678 -0.4642239 0.1499122 0.4589748 -0.4572349 0.2133784 + 13 14 15 16 17 + 1 -0.1748506 0.0485935 -0.0375931 0.1332126 -0.4659723 + 2 -0.4430659 0.0139700 0.0247565 0.4443796 -0.1154147 + 3 0.1167084 -0.4959159 0.4809180 -0.1550072 -0.1929824 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3638671 4.4528120 3.4214051 -2.2111219 -4.1685895 -7.0784616 + 2 2.4222119 1.1118877 -1.4454139 2.7666221 2.0084902 -11.6161358 + 3 0.4700769 1.0199392 -0.3300070 -1.7036458 0.1810911 1.9390284 + 7 8 9 10 11 12 + 1 3.8453526 0.4928084 -1.6403696 -0.4980480 1.3478307 3.7445128 + 2 0.9938587 1.1337041 3.5523300 -0.0603926 -0.8017614 -0.1477100 + 3 1.1099397 -3.7445759 1.0604203 5.0285198 -3.6627379 1.5351914 + 13 14 15 16 17 + 1 -0.7043971 0.2063380 -0.9097709 0.4163995 -4.0805676 + 2 -3.9872052 0.0207084 0.6672426 3.8285023 -0.4469391 + 3 0.8679745 -5.1103591 3.8901680 -1.1307386 -1.4202852 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3638671 4.4528120 3.4214051 -2.2111219 -4.1685895 -7.0784616 + 2 2.4222119 1.1118877 -1.4454139 2.7666221 2.0084902 -11.6161358 + 3 0.4700769 1.0199392 -0.3300070 -1.7036458 0.1810911 1.9390284 + 7 8 9 10 11 12 + 1 3.8453526 0.4928084 -1.6403696 -0.4980480 1.3478307 3.7445128 + 2 0.9938587 1.1337041 3.5523300 -0.0603926 -0.8017614 -0.1477100 + 3 1.1099397 -3.7445759 1.0604203 5.0285198 -3.6627379 1.5351914 + 13 14 15 16 17 + 1 -0.7043971 0.2063380 -0.9097709 0.4163995 -4.0805676 + 2 -3.9872052 0.0207084 0.6672426 3.8285023 -0.4469391 + 3 0.8679745 -5.1103591 3.8901680 -1.1307386 -1.4202852 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0164788 -0.0264756 0.0436969 -0.0017192 -0.0360527 0.0340700 + 2 0.0673241 -0.0094379 -0.0572357 -0.0432784 0.0453706 0.0704572 + 3 -0.0203228 0.0361181 -0.0039686 -0.0259405 0.0102587 -0.0233203 + 7 8 9 10 11 12 + 1 -0.0817543 -0.0028662 0.0452379 0.0138479 -0.0172142 -0.0769403 + 2 -0.0110362 -0.0112418 -0.0673807 0.0018752 0.0066149 -0.0062864 + 3 -0.0274960 0.0805907 -0.0257418 -0.0877411 0.0795907 -0.0369760 + 13 14 15 16 17 + 1 0.0296094 -0.0075203 0.0076495 -0.0218874 0.0818400 + 2 0.0782212 -0.0012310 -0.0051959 -0.0769566 0.0194175 + 3 -0.0200465 0.0883957 -0.0835644 0.0265907 0.0335734 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002062 0.0000947 -0.0000230 -0.0000304 -0.0000164 -0.0000064 + 2 -0.0003382 -0.0000646 -0.0000109 0.0000507 -0.0000982 0.0000155 + 3 -0.0000797 -0.0000558 0.0000380 0.0000923 -0.0000462 -0.0000199 + 7 8 9 10 11 12 + 1 0.0000055 0.0000030 -0.0002189 -0.0000459 -0.0000004 -0.0000035 + 2 -0.0000128 0.0000019 0.0003990 -0.0000123 0.0000079 -0.0000138 + 3 0.0000102 -0.0000132 0.0001515 0.0000237 -0.0000216 -0.0000112 + 13 14 15 16 17 + 1 -0.0000172 0.0000278 0.0000172 -0.0000066 0.0000144 + 2 -0.0000090 0.0000123 0.0000389 0.0000109 0.0000225 + 3 -0.0000166 -0.0000732 0.0000152 0.0000021 0.0000044 + Max gradient component = 3.990E-04 + RMS gradient = 9.398E-05 + Gradient time: CPU 72.60 s wall 72.73 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2661309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3911091594 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2019670327 1.30E-05 + 2 -272.2021812333 2.09E-06 + 3 -272.2021812856 1.34E-06 + 4 -272.2021813070 3.67E-07 + 5 -272.2021813080 1.09E-07 + 6 -272.2021813078 4.10E-08 + 7 -272.2021813080 1.04E-08 + 8 -272.2021813072 2.28E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 545.52 s wall 551.87 s + SCF energy in the final basis set = -272.2021813072 + Total energy in the final basis set = -272.2021813072 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.544 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.710 3.734 + 3.746 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.929 3.946 3.961 3.976 3.986 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.200 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.665 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.180 24.238 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.055 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.246 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.183 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.640 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680109 -0.004108 + 2 C -0.090473 0.030013 + 3 C -0.635959 0.005510 + 4 C -0.274246 -0.056275 + 5 C -0.664208 0.077189 + 6 O -0.117606 0.890898 + 7 H 0.206800 0.001980 + 8 H 0.225423 0.000002 + 9 H 0.189892 -0.000584 + 10 H 0.277701 0.001828 + 11 H 0.206019 -0.000023 + 12 H 0.197528 -0.001246 + 13 H 0.208254 0.001327 + 14 H 0.300231 0.037390 + 15 H 0.225600 -0.003853 + 16 H 0.206779 0.020671 + 17 H 0.218373 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7350 Y -2.0353 Z 0.2736 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1474 XY -3.4479 YY -42.8269 + XZ 0.4716 YZ 0.4427 ZZ -39.4139 + Octopole Moments (Debye-Ang^2) + XXX 5.7412 XXY -3.6699 XYY -2.2099 + YYY 0.1996 XXZ -1.1711 XYZ 0.1733 + YYZ 0.0402 XZZ 1.8598 YZZ 1.0330 + ZZZ 0.2024 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2237 XXXY 1.3551 XXYY -150.5142 + XYYY -4.1095 YYYY -334.3825 XXXZ 6.9273 + XXYZ -0.0197 XYYZ 0.9224 YYYZ -0.3226 + XXZZ -99.1274 XYZZ 0.7943 YYZZ -72.6642 + XZZZ -2.1983 YZZZ 1.0250 ZZZZ -88.5807 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2716682 2.6788969 6.2371551 -1.2822264 -6.5621351 -7.3630994 + 2 6.8261101 0.7117789 -5.3523461 1.4447804 5.1624272 -12.4697815 + 3 -0.8979218 3.9009261 -0.5920774 -4.4883510 0.9191446 1.9447781 + 7 8 9 10 11 12 + 1 2.1461962 0.5804945 -0.4615559 0.0585857 1.0100997 2.2115551 + 2 0.8426314 0.8565605 2.1718901 0.0631526 -0.5868470 -0.3001613 + 3 0.6096186 -2.0996299 0.6303903 2.6197186 -2.0476978 0.8615921 + 13 14 15 16 17 + 1 0.0570433 -0.1032365 -0.8886751 -0.2679779 -2.3227885 + 2 -2.2657685 0.0510018 0.5870387 2.2115102 0.0460224 + 3 0.5063115 -2.6512887 2.1312852 -0.6359459 -0.7108525 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2716682 2.6788969 6.2371551 -1.2822264 -6.5621351 -7.3630994 + 2 6.8261101 0.7117789 -5.3523461 1.4447804 5.1624272 -12.4697815 + 3 -0.8979218 3.9009261 -0.5920774 -4.4883510 0.9191446 1.9447781 + 7 8 9 10 11 12 + 1 2.1461962 0.5804945 -0.4615559 0.0585857 1.0100997 2.2115551 + 2 0.8426314 0.8565605 2.1718901 0.0631526 -0.5868470 -0.3001613 + 3 0.6096186 -2.0996299 0.6303903 2.6197186 -2.0476978 0.8615921 + 13 14 15 16 17 + 1 0.0570433 -0.1032365 -0.8886751 -0.2679779 -2.3227885 + 2 -2.2657685 0.0510018 0.5870387 2.2115102 0.0460224 + 3 0.5063115 -2.6512887 2.1312852 -0.6359459 -0.7108525 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5469828 -7.2326880 -9.4745297 3.3393588 10.5917403 14.7150470 + 2 -8.9580776 -1.8800541 6.5601651 -4.6058199 -6.9971077 24.6629452 + 3 0.3440798 -4.8176955 0.9099615 6.1834033 -1.0682481 -4.0757025 + 7 8 9 10 11 12 + 1 -6.3794325 -1.0837798 2.3151921 0.5012302 -2.4328461 -6.3171164 + 2 -1.8838692 -2.0339628 -6.0422520 0.0057803 1.4100149 0.4132818 + 3 -1.8517868 6.2282508 -1.8123015 -8.0195857 6.0881046 -2.5732433 + 13 14 15 16 17 + 1 0.7924689 -0.1442115 1.8285195 -0.2595937 6.7876237 + 2 6.6180586 -0.0846694 -1.2738543 -6.4075507 0.4969718 + 3 -1.4709366 8.1687476 -6.4188863 1.8952533 2.2905854 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0981897 0.1254410 -0.2272349 0.1558578 0.1742351 -0.3075684 + 2 -0.3585022 0.0674586 0.2955417 0.4396374 -0.2195303 -0.6476141 + 3 0.1009620 -0.1401053 0.0158230 0.0369076 -0.0426500 0.2152324 + 7 8 9 10 11 12 + 1 0.4693069 0.0135184 -0.2630923 -0.0758673 0.0921960 0.4380339 + 2 0.0588277 0.0552354 0.3821997 -0.0104134 -0.0281715 0.0406992 + 3 0.1597404 -0.4642726 0.1494872 0.4589945 -0.4572514 0.2133850 + 13 14 15 16 17 + 1 -0.1748469 0.0486026 -0.0376023 0.1331896 -0.4659795 + 2 -0.4430932 0.0139928 0.0247605 0.4443887 -0.1154169 + 3 0.1167096 -0.4958888 0.4809280 -0.1550176 -0.1929840 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3566627 4.4548899 3.4208982 -2.2113142 -4.1677971 -7.0784554 + 2 2.4236039 1.1102282 -1.4461315 2.7646978 2.0087469 -11.6159896 + 3 0.4734717 1.0207537 -0.3297059 -1.7059605 0.1814527 1.9389906 + 7 8 9 10 11 12 + 1 3.8457046 0.4926421 -1.6354203 -0.4978405 1.3477641 3.7444642 + 2 0.9934156 1.1333976 3.5551599 -0.0604117 -0.8016020 -0.1475455 + 3 1.1099278 -3.7449647 1.0579646 5.0286389 -3.6627688 1.5352316 + 13 14 15 16 17 + 1 -0.7042952 0.2063944 -0.9098752 0.4162611 -4.0806835 + 2 -3.9874263 0.0209215 0.6672912 3.8286186 -0.4469745 + 3 0.8679467 -5.1100351 3.8902540 -1.1308792 -1.4203183 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3566627 4.4548899 3.4208982 -2.2113142 -4.1677971 -7.0784554 + 2 2.4236039 1.1102282 -1.4461315 2.7646978 2.0087469 -11.6159896 + 3 0.4734717 1.0207537 -0.3297059 -1.7059605 0.1814527 1.9389906 + 7 8 9 10 11 12 + 1 3.8457046 0.4926421 -1.6354203 -0.4978405 1.3477641 3.7444642 + 2 0.9934156 1.1333976 3.5551599 -0.0604117 -0.8016020 -0.1475455 + 3 1.1099278 -3.7449647 1.0579646 5.0286389 -3.6627688 1.5352316 + 13 14 15 16 17 + 1 -0.7042952 0.2063944 -0.9098752 0.4162611 -4.0806835 + 2 -3.9874263 0.0209215 0.6672912 3.8286186 -0.4469745 + 3 0.8679467 -5.1100351 3.8902540 -1.1308792 -1.4203183 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0166545 -0.0265078 0.0437038 -0.0017106 -0.0360619 0.0340713 + 2 0.0672598 -0.0094039 -0.0572227 -0.0432470 0.0453670 0.0704561 + 3 -0.0204135 0.0361057 -0.0039723 -0.0259065 0.0102539 -0.0233196 + 7 8 9 10 11 12 + 1 -0.0817628 -0.0028647 0.0450902 0.0138454 -0.0172134 -0.0769402 + 2 -0.0110277 -0.0112358 -0.0673989 0.0018758 0.0066126 -0.0062889 + 3 -0.0274960 0.0805999 -0.0256687 -0.0877443 0.0795920 -0.0369770 + 13 14 15 16 17 + 1 0.0296077 -0.0075211 0.0076511 -0.0218835 0.0818420 + 2 0.0782255 -0.0012342 -0.0051968 -0.0769589 0.0194179 + 3 -0.0200462 0.0883917 -0.0835661 0.0265931 0.0335739 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001872 0.0000319 -0.0000075 -0.0000346 -0.0000186 -0.0000049 + 2 0.0003940 0.0000078 0.0000065 0.0000487 -0.0000969 0.0000161 + 3 0.0001781 -0.0000153 0.0000288 0.0000929 -0.0000470 -0.0000210 + 7 8 9 10 11 12 + 1 0.0000125 0.0000105 0.0002138 -0.0000465 0.0000003 -0.0000034 + 2 -0.0000221 -0.0000050 -0.0004012 -0.0000164 0.0000069 -0.0000148 + 3 0.0000040 -0.0000164 -0.0001280 0.0000221 -0.0000214 -0.0000116 + 13 14 15 16 17 + 1 -0.0000221 0.0000279 0.0000180 -0.0000043 0.0000142 + 2 -0.0000038 0.0000124 0.0000393 0.0000078 0.0000207 + 3 -0.0000149 -0.0000733 0.0000149 0.0000036 0.0000045 + Max gradient component = 4.012E-04 + RMS gradient = 9.771E-05 + Gradient time: CPU 73.56 s wall 73.67 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2911092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3964070188 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2023176903 9.35E-06 + 2 -272.2021814872 1.50E-06 + 3 -272.2021815150 9.02E-07 + 4 -272.2021815240 2.60E-07 + 5 -272.2021815251 7.76E-08 + 6 -272.2021815252 2.66E-08 + 7 -272.2021815248 7.49E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 479.95 s wall 482.93 s + SCF energy in the final basis set = -272.2021815248 + Total energy in the final basis set = -272.2021815248 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.876 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.142 4.161 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.609 + 5.640 5.651 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.280 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.513 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.593 + 5.610 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680622 -0.004108 + 2 C -0.090356 0.030015 + 3 C -0.635988 0.005509 + 4 C -0.274164 -0.056273 + 5 C -0.664179 0.077184 + 6 O -0.117609 0.890903 + 7 H 0.206732 0.001980 + 8 H 0.225480 0.000002 + 9 H 0.190305 -0.000586 + 10 H 0.277666 0.001827 + 11 H 0.206022 -0.000022 + 12 H 0.197519 -0.001246 + 13 H 0.208246 0.001327 + 14 H 0.300223 0.037391 + 15 H 0.225584 -0.003854 + 16 H 0.206768 0.020671 + 17 H 0.218373 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7345 Y -2.0359 Z 0.2737 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1468 XY -3.4480 YY -42.8253 + XZ 0.4719 YZ 0.4419 ZZ -39.4138 + Octopole Moments (Debye-Ang^2) + XXX 5.7400 XXY -3.6728 XYY -2.2097 + YYY 0.1887 XXZ -1.1730 XYZ 0.1732 + YYZ 0.0427 XZZ 1.8604 YZZ 1.0311 + ZZZ 0.1984 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2147 XXXY 1.3622 XXYY -150.5065 + XYYY -4.1019 YYYY -334.3323 XXXZ 6.9306 + XXYZ -0.0161 XYYZ 0.9217 YYYZ -0.3256 + XXZZ -99.1275 XYZZ 0.7951 YYZZ -72.6571 + XZZZ -2.1949 YZZZ 1.0341 ZZZZ -88.5784 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2739434 2.6788972 6.2371891 -1.2823347 -6.5622469 -7.3631412 + 2 6.8240934 0.7114736 -5.3524256 1.4446570 5.1624384 -12.4698294 + 3 -0.8981046 3.9010948 -0.5920491 -4.4883289 0.9192110 1.9448048 + 7 8 9 10 11 12 + 1 2.1462532 0.5805610 -0.4636824 0.0585841 1.0101054 2.2115617 + 2 0.8426556 0.8565279 2.1744747 0.0631501 -0.5868587 -0.3001670 + 3 0.6096689 -2.0997362 0.6302578 2.6197476 -2.0476997 0.8615980 + 13 14 15 16 17 + 1 0.0570446 -0.1032493 -0.8886792 -0.2680096 -2.3227964 + 2 -2.2657752 0.0509859 0.5870469 2.2115289 0.0460236 + 3 0.5063149 -2.6512977 2.1312971 -0.6359296 -0.7108490 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2739434 2.6788972 6.2371891 -1.2823347 -6.5622469 -7.3631412 + 2 6.8240934 0.7114736 -5.3524256 1.4446570 5.1624384 -12.4698294 + 3 -0.8981046 3.9010948 -0.5920491 -4.4883289 0.9192110 1.9448048 + 7 8 9 10 11 12 + 1 2.1462532 0.5805610 -0.4636824 0.0585841 1.0101054 2.2115617 + 2 0.8426556 0.8565279 2.1744747 0.0631501 -0.5868587 -0.3001670 + 3 0.6096689 -2.0997362 0.6302578 2.6197476 -2.0476997 0.8615980 + 13 14 15 16 17 + 1 0.0570446 -0.1032493 -0.8886792 -0.2680096 -2.3227964 + 2 -2.2657752 0.0509859 0.5870469 2.2115289 0.0460236 + 3 0.5063149 -2.6512977 2.1312971 -0.6359296 -0.7108490 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5551308 -7.2309706 -9.4749232 3.3387839 10.5922944 14.7152067 + 2 -8.9526334 -1.8801576 6.5597926 -4.6074997 -6.9969967 24.6631926 + 3 0.3402819 -4.8176042 0.9096458 6.1833333 -1.0682590 -4.0757661 + 7 8 9 10 11 12 + 1 -6.3798729 -1.0824535 2.3210959 0.5011202 -2.4329196 -6.3171449 + 2 -1.8834565 -2.0360410 -6.0449282 0.0059854 1.4101225 0.4133713 + 3 -1.8518133 6.2269141 -1.8066124 -8.0196183 6.0881882 -2.5732293 + 13 14 15 16 17 + 1 0.7925084 -0.1440549 1.8286426 -0.2597384 6.7875566 + 2 6.6179790 -0.0843492 -1.2737061 -6.4075935 0.4969184 + 3 -1.4709269 8.1687374 -6.4190119 1.8952199 2.2905208 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0975081 0.1253389 -0.2272235 0.1559710 0.1741698 -0.3075731 + 2 -0.3591483 0.0675292 0.2956182 0.4397918 -0.2195473 -0.6476239 + 3 0.1011818 -0.1401556 0.0158362 0.0369297 -0.0426589 0.2152317 + 7 8 9 10 11 12 + 1 0.4693321 0.0134199 -0.2636691 -0.0758630 0.0921992 0.4380359 + 2 0.0588315 0.0553912 0.3824578 -0.0104264 -0.0281784 0.0406902 + 3 0.1597584 -0.4641482 0.1491438 0.4589931 -0.4572507 0.2133828 + 13 14 15 16 17 + 1 -0.1748491 0.0485876 -0.0376103 0.1332153 -0.4659735 + 2 -0.4430835 0.0139687 0.0247489 0.4443932 -0.1154129 + 3 0.1167078 -0.4958949 0.4809408 -0.1550189 -0.1929791 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3622755 4.4532688 3.4212448 -2.2107290 -4.1681775 -7.0785708 + 2 2.4202300 1.1105558 -1.4457535 2.7663731 2.0086398 -11.6161822 + 3 0.4770111 1.0205231 -0.3294241 -1.7059347 0.1814057 1.9390290 + 7 8 9 10 11 12 + 1 3.8460524 0.4913554 -1.6390444 -0.4977327 1.3478290 3.7444847 + 2 0.9929914 1.1353434 3.5555706 -0.0606024 -0.8016914 -0.1476214 + 3 1.1098958 -3.7436366 1.0529641 5.0286450 -3.6628515 1.5352135 + 13 14 15 16 17 + 1 -0.7043322 0.2062636 -0.9099881 0.4164134 -4.0806129 + 2 -3.9873495 0.0206368 0.6671438 3.8286398 -0.4469242 + 3 0.8679354 -5.1100092 3.8903564 -1.1308614 -1.4202615 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3622755 4.4532688 3.4212448 -2.2107290 -4.1681775 -7.0785708 + 2 2.4202300 1.1105558 -1.4457535 2.7663731 2.0086398 -11.6161822 + 3 0.4770111 1.0205231 -0.3294241 -1.7059347 0.1814057 1.9390290 + 7 8 9 10 11 12 + 1 3.8460524 0.4913554 -1.6390444 -0.4977327 1.3478290 3.7444847 + 2 0.9929914 1.1353434 3.5555706 -0.0606024 -0.8016914 -0.1476214 + 3 1.1098958 -3.7436366 1.0529641 5.0286450 -3.6628515 1.5352135 + 13 14 15 16 17 + 1 -0.7043322 0.2062636 -0.9099881 0.4164134 -4.0806129 + 2 -3.9873495 0.0206368 0.6671438 3.8286398 -0.4469242 + 3 0.8679354 -5.1100092 3.8903564 -1.1308614 -1.4202615 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165209 -0.0264843 0.0436994 -0.0017230 -0.0360570 0.0340722 + 2 0.0673566 -0.0094140 -0.0572305 -0.0432730 0.0453676 0.0704582 + 3 -0.0204676 0.0361114 -0.0039757 -0.0259069 0.0102556 -0.0233198 + 7 8 9 10 11 12 + 1 -0.0817671 -0.0028427 0.0451970 0.0138440 -0.0172143 -0.0769403 + 2 -0.0110213 -0.0112688 -0.0674368 0.0018782 0.0066140 -0.0062878 + 3 -0.0274957 0.0805740 -0.0255912 -0.0877438 0.0795928 -0.0369765 + 13 14 15 16 17 + 1 0.0296084 -0.0075191 0.0076527 -0.0218875 0.0818406 + 2 0.0782240 -0.0012301 -0.0051943 -0.0769591 0.0194172 + 3 -0.0200459 0.0883913 -0.0835679 0.0265929 0.0335730 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001009 0.0000500 -0.0000133 -0.0000317 -0.0000172 -0.0000062 + 2 -0.0001017 -0.0000131 0.0000012 0.0000492 -0.0000981 0.0000153 + 3 -0.0000975 -0.0000305 0.0000331 0.0000924 -0.0000456 -0.0000204 + 7 8 9 10 11 12 + 1 -0.0000023 0.0000401 -0.0001030 -0.0000473 -0.0000003 -0.0000029 + 2 0.0000005 -0.0000473 0.0001382 -0.0000151 0.0000080 -0.0000147 + 3 0.0000142 -0.0000329 0.0001620 0.0000236 -0.0000208 -0.0000115 + 13 14 15 16 17 + 1 -0.0000199 0.0000279 0.0000176 -0.0000068 0.0000144 + 2 -0.0000052 0.0000122 0.0000392 0.0000094 0.0000221 + 3 -0.0000147 -0.0000731 0.0000146 0.0000029 0.0000042 + Max gradient component = 1.620E-04 + RMS gradient = 5.133E-05 + Gradient time: CPU 74.00 s wall 74.02 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2931092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3940203028 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021263591 7.12E-06 + 2 -272.2021815462 1.10E-06 + 3 -272.2021815628 5.96E-07 + 4 -272.2021815675 1.71E-07 + 5 -272.2021815679 7.32E-08 + 6 -272.2021815678 1.97E-08 + 7 -272.2021815689 5.59E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 480.22 s wall 483.68 s + SCF energy in the final basis set = -272.2021815689 + Total energy in the final basis set = -272.2021815689 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.225 4.234 4.248 4.296 4.335 4.365 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.596 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.459 4.477 4.500 + 4.522 4.563 4.575 4.623 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.640 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679935 -0.004107 + 2 C -0.090808 0.030012 + 3 C -0.636028 0.005511 + 4 C -0.274006 -0.056280 + 5 C -0.664341 0.077194 + 6 O -0.117585 0.890900 + 7 H 0.206819 0.001980 + 8 H 0.225302 0.000003 + 9 H 0.189982 -0.000584 + 10 H 0.277761 0.001827 + 11 H 0.206016 -0.000023 + 12 H 0.197517 -0.001246 + 13 H 0.208261 0.001327 + 14 H 0.300223 0.037390 + 15 H 0.225639 -0.003854 + 16 H 0.206804 0.020669 + 17 H 0.218379 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7349 Y -2.0355 Z 0.2733 + Tot 2.1813 + Quadrupole Moments (Debye-Ang) + XX -40.1471 XY -3.4473 YY -42.8288 + XZ 0.4712 YZ 0.4441 ZZ -39.4124 + Octopole Moments (Debye-Ang^2) + XXX 5.7412 XXY -3.6730 XYY -2.2087 + YYY 0.2014 XXZ -1.1687 XYZ 0.1731 + YYZ 0.0370 XZZ 1.8581 YZZ 1.0289 + ZZZ 0.2052 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2227 XXXY 1.3614 XXYY -150.5093 + XYYY -4.1076 YYYY -334.3825 XXXZ 6.9223 + XXYZ -0.0226 XYYZ 0.9236 YYYZ -0.3172 + XXZZ -99.1253 XYZZ 0.7981 YYZZ -72.6547 + XZZZ -2.2013 YZZZ 1.0210 ZZZZ -88.5807 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2725444 2.6788972 6.2371833 -1.2822911 -6.5622186 -7.3631361 + 2 6.8261148 0.7114523 -5.3524050 1.4447354 5.1624547 -12.4698195 + 3 -0.8997552 3.9007787 -0.5921264 -4.4884515 0.9190619 1.9447416 + 7 8 9 10 11 12 + 1 2.1462533 0.5804739 -0.4622978 0.0585807 1.0101020 2.2115625 + 2 0.8426555 0.8566356 2.1722563 0.0631057 -0.5868488 -0.3001684 + 3 0.6095683 -2.0996312 0.6327359 2.6197340 -2.0477058 0.8615875 + 13 14 15 16 17 + 1 0.0570446 -0.1032386 -0.8886949 -0.2679728 -2.3227921 + 2 -2.2657751 0.0510063 0.5870383 2.2115362 0.0460257 + 3 0.5063080 -2.6513000 2.1312817 -0.6359695 -0.7108581 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2725444 2.6788972 6.2371833 -1.2822911 -6.5622186 -7.3631361 + 2 6.8261148 0.7114523 -5.3524050 1.4447354 5.1624547 -12.4698195 + 3 -0.8997552 3.9007787 -0.5921264 -4.4884515 0.9190619 1.9447416 + 7 8 9 10 11 12 + 1 2.1462533 0.5804739 -0.4622978 0.0585807 1.0101020 2.2115625 + 2 0.8426555 0.8566356 2.1722563 0.0631057 -0.5868488 -0.3001684 + 3 0.6095683 -2.0996312 0.6327359 2.6197340 -2.0477058 0.8615875 + 13 14 15 16 17 + 1 0.0570446 -0.1032386 -0.8886949 -0.2679728 -2.3227921 + 2 -2.2657751 0.0510063 0.5870383 2.2115362 0.0460257 + 3 0.5063080 -2.6513000 2.1312817 -0.6359695 -0.7108581 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5495565 -7.2321566 -9.4747373 3.3398390 10.5922555 14.7149619 + 2 -8.9604042 -1.8811594 6.5598658 -4.6060597 -6.9969716 24.6629319 + 3 0.3534740 -4.8169770 0.9106230 6.1811020 -1.0678484 -4.0756731 + 7 8 9 10 11 12 + 1 -6.3787529 -1.0853077 2.3173339 0.5015634 -2.4328483 -6.3171473 + 2 -1.8848266 -2.0322840 -6.0389266 0.0056058 1.4100896 0.4133859 + 3 -1.8517949 6.2292686 -1.8227238 -8.0194624 6.0879842 -2.5732129 + 13 14 15 16 17 + 1 0.7925349 -0.1442908 1.8283085 -0.2595815 6.7875819 + 2 6.6179029 -0.0847485 -1.2739594 -6.4074273 0.4969853 + 3 -1.4709740 8.1691260 -6.4186741 1.8951441 2.2906186 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0979320 0.1253945 -0.2272223 0.1558473 0.1742061 -0.3075556 + 2 -0.3583691 0.0675333 0.2955536 0.4396857 -0.2195493 -0.6476058 + 3 0.1002061 -0.1401314 0.0157913 0.0370685 -0.0426592 0.2152351 + 7 8 9 10 11 12 + 1 0.4692640 0.0136020 -0.2633266 -0.0758835 0.0921940 0.4380284 + 2 0.0588975 0.0551417 0.3819503 -0.0103973 -0.0281745 0.0406906 + 3 0.1597497 -0.4643481 0.1502546 0.4589762 -0.4572355 0.2133805 + 13 14 15 16 17 + 1 -0.1748483 0.0486086 -0.0375852 0.1331869 -0.4659782 + 2 -0.4430755 0.0139942 0.0247681 0.4443750 -0.1154187 + 3 0.1167102 -0.4959099 0.4809051 -0.1550059 -0.1929873 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3582486 4.4544405 3.4210579 -2.2117217 -4.1682033 -7.0783445 + 2 2.4255899 1.1115579 -1.4457919 2.7649410 2.0085994 -11.6159454 + 3 0.4665410 1.0201768 -0.3302891 -1.7036862 0.1811411 1.9389961 + 7 8 9 10 11 12 + 1 3.8450060 0.4940935 -1.6367413 -0.4981550 1.3477659 3.7444926 + 2 0.9942807 1.1317595 3.5519214 -0.0602006 -0.8016730 -0.1476347 + 3 1.1099733 -3.7459026 1.0654127 5.0285159 -3.6626549 1.5352100 + 13 14 15 16 17 + 1 -0.7043593 0.2064709 -0.9096588 0.4162468 -4.0806388 + 2 -3.9872826 0.0209956 0.6673903 3.8284819 -0.4469893 + 3 0.8679858 -5.1103856 3.8900653 -1.1307567 -1.4203429 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3582486 4.4544405 3.4210579 -2.2117217 -4.1682033 -7.0783445 + 2 2.4255899 1.1115579 -1.4457919 2.7649410 2.0085994 -11.6159454 + 3 0.4665410 1.0201768 -0.3302891 -1.7036862 0.1811411 1.9389961 + 7 8 9 10 11 12 + 1 3.8450060 0.4940935 -1.6367413 -0.4981550 1.3477659 3.7444926 + 2 0.9942807 1.1317595 3.5519214 -0.0602006 -0.8016730 -0.1476347 + 3 1.1099733 -3.7459026 1.0654127 5.0285159 -3.6626549 1.5352100 + 13 14 15 16 17 + 1 -0.7043593 0.2064709 -0.9096588 0.4162468 -4.0806388 + 2 -3.9872826 0.0209956 0.6673903 3.8284819 -0.4469893 + 3 0.8679858 -5.1103856 3.8900653 -1.1307567 -1.4203429 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0166126 -0.0264992 0.0437013 -0.0017066 -0.0360576 0.0340690 + 2 0.0672272 -0.0094278 -0.0572280 -0.0432523 0.0453699 0.0704551 + 3 -0.0202689 0.0361122 -0.0039652 -0.0259399 0.0102570 -0.0233202 + 7 8 9 10 11 12 + 1 -0.0817501 -0.0028882 0.0451309 0.0138493 -0.0172133 -0.0769402 + 2 -0.0110425 -0.0112087 -0.0673427 0.0018728 0.0066135 -0.0062874 + 3 -0.0274964 0.0806165 -0.0258190 -0.0877416 0.0795899 -0.0369765 + 13 14 15 16 17 + 1 0.0296087 -0.0075223 0.0076479 -0.0218835 0.0818413 + 2 0.0782227 -0.0012352 -0.0051983 -0.0769565 0.0194182 + 3 -0.0200468 0.0883962 -0.0835626 0.0265909 0.0335744 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000830 0.0000765 -0.0000172 -0.0000331 -0.0000180 -0.0000052 + 2 0.0001585 -0.0000436 -0.0000055 0.0000501 -0.0000969 0.0000164 + 3 0.0001970 -0.0000407 0.0000337 0.0000930 -0.0000476 -0.0000206 + 7 8 9 10 11 12 + 1 0.0000203 -0.0000265 0.0000991 -0.0000451 0.0000002 -0.0000040 + 2 -0.0000354 0.0000441 -0.0001413 -0.0000136 0.0000068 -0.0000140 + 3 0.0000001 0.0000032 -0.0001396 0.0000222 -0.0000221 -0.0000114 + 13 14 15 16 17 + 1 -0.0000194 0.0000277 0.0000176 -0.0000041 0.0000142 + 2 -0.0000076 0.0000124 0.0000390 0.0000093 0.0000212 + 3 -0.0000168 -0.0000734 0.0000155 0.0000028 0.0000048 + Max gradient component = 1.970E-04 + RMS gradient = 5.835E-05 + Gradient time: CPU 75.02 s wall 75.25 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4921518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3953244224 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021872196 4.82E-06 + 2 -272.2021816645 6.32E-07 + 3 -272.2021816705 3.84E-07 + 4 -272.2021816721 1.04E-07 + 5 -272.2021816721 2.95E-08 + 6 -272.2021816716 1.39E-08 + 7 -272.2021816727 3.34E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 483.47 s wall 489.45 s + SCF energy in the final basis set = -272.2021816727 + Total energy in the final basis set = -272.2021816727 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.369 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.226 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.547 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.575 4.623 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680300 -0.004107 + 2 C -0.090125 0.030024 + 3 C -0.636144 0.005508 + 4 C -0.274374 -0.056294 + 5 C -0.664083 0.077198 + 6 O -0.117582 0.890907 + 7 H 0.206776 0.001980 + 8 H 0.225404 0.000003 + 9 H 0.190137 -0.000585 + 10 H 0.277543 0.001826 + 11 H 0.206030 -0.000023 + 12 H 0.197514 -0.001246 + 13 H 0.208252 0.001328 + 14 H 0.300195 0.037386 + 15 H 0.225598 -0.003856 + 16 H 0.206786 0.020670 + 17 H 0.218373 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7347 Y -2.0357 Z 0.2738 + Tot 2.1815 + Quadrupole Moments (Debye-Ang) + XX -40.1467 XY -3.4478 YY -42.8265 + XZ 0.4700 YZ 0.4430 ZZ -39.4140 + Octopole Moments (Debye-Ang^2) + XXX 5.7367 XXY -3.6725 XYY -2.2110 + YYY 0.1950 XXZ -1.1689 XYZ 0.1730 + YYZ 0.0407 XZZ 1.8595 YZZ 1.0301 + ZZZ 0.2035 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2084 XXXY 1.3608 XXYY -150.5050 + XYYY -4.1047 YYYY -334.3538 XXXZ 6.9278 + XXYZ -0.0191 XYYZ 0.9229 YYYZ -0.3214 + XXZZ -99.1273 XYZZ 0.7963 YYZZ -72.6557 + XZZZ -2.2002 YZZZ 1.0274 ZZZZ -88.5858 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2733490 2.6800626 6.2372175 -1.2823019 -6.5623161 -7.3631751 + 2 6.8249957 0.7114590 -5.3522785 1.4446632 5.1625051 -12.4699539 + 3 -0.8988111 3.9015147 -0.5919126 -4.4886276 0.9190390 1.9446493 + 7 8 9 10 11 12 + 1 2.1462461 0.5805251 -0.4629724 0.0574038 1.0101081 2.2115430 + 2 0.8426360 0.8565783 2.1733629 0.0631702 -0.5868492 -0.3001499 + 3 0.6096337 -2.0996774 0.6315000 2.6192997 -2.0476927 0.8616094 + 13 14 15 16 17 + 1 0.0570582 -0.1032379 -0.8887165 -0.2679925 -2.3228011 + 2 -2.2657627 0.0509955 0.5870596 2.2115420 0.0460267 + 3 0.5063184 -2.6513085 2.1312844 -0.6359586 -0.7108602 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2733490 2.6800626 6.2372175 -1.2823019 -6.5623161 -7.3631751 + 2 6.8249957 0.7114590 -5.3522785 1.4446632 5.1625051 -12.4699539 + 3 -0.8988111 3.9015147 -0.5919126 -4.4886276 0.9190390 1.9446493 + 7 8 9 10 11 12 + 1 2.1462461 0.5805251 -0.4629724 0.0574038 1.0101081 2.2115430 + 2 0.8426360 0.8565783 2.1733629 0.0631702 -0.5868492 -0.3001499 + 3 0.6096337 -2.0996774 0.6315000 2.6192997 -2.0476927 0.8616094 + 13 14 15 16 17 + 1 0.0570582 -0.1032379 -0.8887165 -0.2679925 -2.3228011 + 2 -2.2657627 0.0509955 0.5870596 2.2115420 0.0460267 + 3 0.5063184 -2.6513085 2.1312844 -0.6359586 -0.7108602 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5510652 -7.2407070 -9.4748463 3.3396792 10.5915740 14.7150820 + 2 -8.9567807 -1.8810046 6.5605204 -4.6067877 -6.9965214 24.6631187 + 3 0.3473957 -4.8218404 0.9124969 6.1827716 -1.0695339 -4.0758706 + 7 8 9 10 11 12 + 1 -6.3794187 -1.0839966 2.3191846 0.5101528 -2.4331010 -6.3172448 + 2 -1.8840205 -2.0343275 -6.0420506 0.0055034 1.4103414 0.4132281 + 3 -1.8516032 6.2281824 -1.8145580 -8.0174630 6.0882588 -2.5730357 + 13 14 15 16 17 + 1 0.7925363 -0.1445432 1.8285955 -0.2595526 6.7876710 + 2 6.6179778 -0.0845565 -1.2739374 -6.4075576 0.4968548 + 3 -1.4709584 8.1686389 -6.4187861 1.8952097 2.2906954 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0978010 0.1259689 -0.2272316 0.1558810 0.1742518 -0.3075765 + 2 -0.3587156 0.0675449 0.2955257 0.4397720 -0.2195779 -0.6476394 + 3 0.1006527 -0.1398687 0.0156750 0.0369154 -0.0425506 0.2152715 + 7 8 9 10 11 12 + 1 0.4693154 0.0135198 -0.2635018 -0.0764670 0.0922144 0.4380490 + 2 0.0588599 0.0552795 0.3822183 -0.0103985 -0.0281943 0.0406990 + 3 0.1597400 -0.4642572 0.1496945 0.4588611 -0.4572625 0.2133688 + 13 14 15 16 17 + 1 -0.1748543 0.0486203 -0.0376005 0.1331938 -0.4659818 + 2 -0.4430905 0.0139811 0.0247624 0.4443814 -0.1154079 + 3 0.1167108 -0.4958658 0.4809185 -0.1550121 -0.1929915 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3589358 4.4612626 3.4211357 -2.2115822 -4.1674560 -7.0784020 + 2 2.4232430 1.1113955 -1.4465508 2.7656665 2.0081195 -11.6159611 + 3 0.4711953 1.0241840 -0.3322493 -1.7051068 0.1827613 1.9392581 + 7 8 9 10 11 12 + 1 3.8456268 0.4928246 -1.6378753 -0.5049928 1.3479916 3.7445923 + 2 0.9935388 1.1337055 3.5538596 -0.0601640 -0.8019018 -0.1475034 + 3 1.1097295 -3.7448586 1.0590773 5.0269593 -3.6629174 1.5350195 + 13 14 15 16 17 + 1 -0.7043680 0.2067061 -0.9099129 0.4162296 -4.0807157 + 2 -3.9873560 0.0208232 0.6673523 3.8286016 -0.4468684 + 3 0.8679586 -5.1099324 3.8901637 -1.1308282 -1.4204140 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3589358 4.4612626 3.4211357 -2.2115822 -4.1674560 -7.0784020 + 2 2.4232430 1.1113955 -1.4465508 2.7656665 2.0081195 -11.6159611 + 3 0.4711953 1.0241840 -0.3322493 -1.7051068 0.1827613 1.9392581 + 7 8 9 10 11 12 + 1 3.8456268 0.4928246 -1.6378753 -0.5049928 1.3479916 3.7445923 + 2 0.9935388 1.1337055 3.5538596 -0.0601640 -0.8019018 -0.1475034 + 3 1.1097295 -3.7448586 1.0590773 5.0269593 -3.6629174 1.5350195 + 13 14 15 16 17 + 1 -0.7043680 0.2067061 -0.9099129 0.4162296 -4.0807157 + 2 -3.9873560 0.0208232 0.6673523 3.8286016 -0.4468684 + 3 0.8679586 -5.1099324 3.8901637 -1.1308282 -1.4204140 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165870 -0.0266198 0.0437018 -0.0017090 -0.0360677 0.0340706 + 2 0.0672852 -0.0094251 -0.0572163 -0.0432640 0.0453762 0.0704550 + 3 -0.0203586 0.0360447 -0.0039367 -0.0259198 0.0102353 -0.0233245 + 7 8 9 10 11 12 + 1 -0.0817606 -0.0028672 0.0451640 0.0139671 -0.0172172 -0.0769424 + 2 -0.0110305 -0.0112416 -0.0673916 0.0018725 0.0066177 -0.0062897 + 3 -0.0274930 0.0805967 -0.0257036 -0.0877072 0.0795940 -0.0369737 + 13 14 15 16 17 + 1 0.0296093 -0.0075258 0.0076517 -0.0218839 0.0818422 + 2 0.0782244 -0.0012328 -0.0051976 -0.0769579 0.0194162 + 3 -0.0200464 0.0883893 -0.0835639 0.0265920 0.0335754 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000056 -0.0000328 -0.0000228 -0.0000329 -0.0000140 -0.0000010 + 2 0.0000276 -0.0000304 0.0000005 0.0000500 -0.0000984 0.0000192 + 3 0.0000739 0.0000343 0.0000733 0.0000328 -0.0000489 -0.0000161 + 7 8 9 10 11 12 + 1 0.0000089 0.0000057 -0.0000009 0.0000640 -0.0000041 -0.0000029 + 2 -0.0000163 -0.0000059 -0.0000014 -0.0000163 0.0000137 -0.0000159 + 3 0.0000071 -0.0000140 0.0000102 -0.0000500 -0.0000198 -0.0000118 + 13 14 15 16 17 + 1 -0.0000184 0.0000194 0.0000173 -0.0000056 0.0000145 + 2 -0.0000069 0.0000105 0.0000392 0.0000094 0.0000214 + 3 -0.0000170 -0.0000784 0.0000167 0.0000028 0.0000051 + Max gradient component = 9.840E-05 + RMS gradient = 3.186E-05 + Gradient time: CPU 71.89 s wall 71.80 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4941518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3951030118 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022260853 6.44E-06 + 2 -272.2021814799 1.01E-06 + 3 -272.2021814885 8.66E-07 + 4 -272.2021814971 1.23E-07 + 5 -272.2021814972 7.48E-08 + 6 -272.2021814970 1.96E-08 + 7 -272.2021814963 3.96E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 474.83 s wall 478.02 s + SCF energy in the final basis set = -272.2021814963 + Total energy in the final basis set = -272.2021814963 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.766 3.777 3.796 3.816 3.867 3.875 3.911 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.280 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.246 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.508 5.550 5.577 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680259 -0.004109 + 2 C -0.091037 0.030004 + 3 C -0.635870 0.005513 + 4 C -0.273796 -0.056260 + 5 C -0.664438 0.077179 + 6 O -0.117612 0.890896 + 7 H 0.206775 0.001980 + 8 H 0.225378 0.000002 + 9 H 0.190150 -0.000585 + 10 H 0.277883 0.001829 + 11 H 0.206007 -0.000022 + 12 H 0.197523 -0.001246 + 13 H 0.208256 0.001326 + 14 H 0.300252 0.037394 + 15 H 0.225625 -0.003852 + 16 H 0.206785 0.020670 + 17 H 0.218379 -0.000718 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7347 Y -2.0357 Z 0.2732 + Tot 2.1814 + Quadrupole Moments (Debye-Ang) + XX -40.1471 XY -3.4475 YY -42.8275 + XZ 0.4732 YZ 0.4430 ZZ -39.4121 + Octopole Moments (Debye-Ang^2) + XXX 5.7444 XXY -3.6733 XYY -2.2074 + YYY 0.1952 XXZ -1.1728 XYZ 0.1733 + YYZ 0.0390 XZZ 1.8590 YZZ 1.0300 + ZZZ 0.2001 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2290 XXXY 1.3628 XXYY -150.5109 + XYYY -4.1049 YYYY -334.3609 XXXZ 6.9250 + XXYZ -0.0197 XYYZ 0.9224 YYYZ -0.3214 + XXZZ -99.1255 XYZZ 0.7968 YYZZ -72.6561 + XZZZ -2.1959 YZZZ 1.0277 ZZZZ -88.5733 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2731393 2.6777304 6.2371547 -1.2823237 -6.5621495 -7.3631022 + 2 6.8252113 0.7114667 -5.3525522 1.4447291 5.1623880 -12.4696950 + 3 -0.8990515 3.9003617 -0.5922629 -4.4881529 0.9192338 1.9448969 + 7 8 9 10 11 12 + 1 2.1462605 0.5805098 -0.4630084 0.0597628 1.0100993 2.2115811 + 2 0.8426750 0.8565852 2.1733695 0.0630858 -0.5868583 -0.3001856 + 3 0.6096035 -2.0996900 0.6314967 2.6201792 -2.0477129 0.8615761 + 13 14 15 16 17 + 1 0.0570309 -0.1032500 -0.8886577 -0.2679899 -2.3227874 + 2 -2.2657876 0.0509968 0.5870256 2.2115232 0.0460226 + 3 0.5063045 -2.6512892 2.1312944 -0.6359405 -0.7108469 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2731393 2.6777304 6.2371547 -1.2823237 -6.5621495 -7.3631022 + 2 6.8252113 0.7114667 -5.3525522 1.4447291 5.1623880 -12.4696950 + 3 -0.8990515 3.9003617 -0.5922629 -4.4881529 0.9192338 1.9448969 + 7 8 9 10 11 12 + 1 2.1462605 0.5805098 -0.4630084 0.0597628 1.0100993 2.2115811 + 2 0.8426750 0.8565852 2.1733695 0.0630858 -0.5868583 -0.3001856 + 3 0.6096035 -2.0996900 0.6314967 2.6201792 -2.0477129 0.8615761 + 13 14 15 16 17 + 1 0.0570309 -0.1032500 -0.8886577 -0.2679899 -2.3227874 + 2 -2.2657876 0.0509968 0.5870256 2.2115232 0.0460226 + 3 0.5063045 -2.6512892 2.1312944 -0.6359405 -0.7108469 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5536350 -7.2223986 -9.4748175 3.3389413 10.5929815 14.7150847 + 2 -8.9562452 -1.8803066 6.5591316 -4.6067751 -6.9974467 24.6630066 + 3 0.3463712 -4.8127654 0.9077738 6.1816764 -1.0665757 -4.0755709 + 7 8 9 10 11 12 + 1 -6.3792064 -1.0837664 2.3192494 0.4925213 -2.4326672 -6.3170478 + 2 -1.8842642 -2.0339972 -6.0418145 0.0060884 1.4098719 0.4135292 + 3 -1.8520049 6.2280022 -1.8147897 -8.0216060 6.0879145 -2.5734071 + 13 14 15 16 17 + 1 0.7925072 -0.1438038 1.8283568 -0.2597681 6.7874686 + 2 6.6179052 -0.0845410 -1.2737284 -6.4074629 0.4970490 + 3 -1.4709424 8.1692264 -6.4189008 1.8951546 2.2904439 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976379 0.1247632 -0.2272140 0.1559376 0.1741236 -0.3075522 + 2 -0.3588026 0.0675170 0.2956465 0.4397059 -0.2195185 -0.6475907 + 3 0.1007340 -0.1404164 0.0159523 0.0370818 -0.0427673 0.2151954 + 7 8 9 10 11 12 + 1 0.4692806 0.0135022 -0.2634946 -0.0752788 0.0921788 0.4380154 + 2 0.0588692 0.0552535 0.3821909 -0.0104252 -0.0281587 0.0406819 + 3 0.1597682 -0.4642393 0.1497049 0.4591076 -0.4572239 0.2133947 + 13 14 15 16 17 + 1 -0.1748431 0.0485760 -0.0375951 0.1332084 -0.4659700 + 2 -0.4430688 0.0139819 0.0247546 0.4443869 -0.1154237 + 3 0.1167072 -0.4959392 0.4809275 -0.1550126 -0.1929750 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3615993 4.4464278 3.4211703 -2.2108665 -4.1689298 -7.0785113 + 2 2.4225671 1.1107133 -1.4449885 2.7656508 2.0091193 -11.6161668 + 3 0.4723494 1.0165364 -0.3274655 -1.7045257 0.1797876 1.9387692 + 7 8 9 10 11 12 + 1 3.8454309 0.4926260 -1.6379134 -0.4908875 1.3476035 3.7443854 + 2 0.9937348 1.1333971 3.5536404 -0.0606398 -0.8014637 -0.1477528 + 3 1.1101394 -3.7446824 1.0593074 5.0301928 -3.6625897 1.5354046 + 13 14 15 16 17 + 1 -0.7043237 0.2060296 -0.9097350 0.4164313 -4.0805370 + 2 -3.9872771 0.0208091 0.6671822 3.8285198 -0.4470451 + 3 0.8679625 -5.1104642 3.8902588 -1.1307903 -1.4201902 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3615993 4.4464278 3.4211703 -2.2108665 -4.1689298 -7.0785113 + 2 2.4225671 1.1107133 -1.4449885 2.7656508 2.0091193 -11.6161668 + 3 0.4723494 1.0165364 -0.3274655 -1.7045257 0.1797876 1.9387692 + 7 8 9 10 11 12 + 1 3.8454309 0.4926260 -1.6379134 -0.4908875 1.3476035 3.7443854 + 2 0.9937348 1.1333971 3.5536404 -0.0606398 -0.8014637 -0.1477528 + 3 1.1101394 -3.7446824 1.0593074 5.0301928 -3.6625897 1.5354046 + 13 14 15 16 17 + 1 -0.7043237 0.2060296 -0.9097350 0.4164313 -4.0805370 + 2 -3.9872771 0.0208091 0.6671822 3.8285198 -0.4470451 + 3 0.8679625 -5.1104642 3.8902588 -1.1307903 -1.4201902 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165464 -0.0263634 0.0436989 -0.0017206 -0.0360469 0.0340707 + 2 0.0672988 -0.0094166 -0.0572422 -0.0432614 0.0453613 0.0704584 + 3 -0.0203778 0.0361785 -0.0040041 -0.0259268 0.0102772 -0.0233155 + 7 8 9 10 11 12 + 1 -0.0817565 -0.0028637 0.0451640 0.0137259 -0.0172104 -0.0769382 + 2 -0.0110334 -0.0112359 -0.0673881 0.0018785 0.0066098 -0.0062856 + 3 -0.0274991 0.0805939 -0.0257068 -0.0877780 0.0795887 -0.0369793 + 13 14 15 16 17 + 1 0.0296078 -0.0075156 0.0076489 -0.0218871 0.0818398 + 2 0.0782224 -0.0012325 -0.0051951 -0.0769576 0.0194191 + 3 -0.0200463 0.0883981 -0.0835666 0.0265918 0.0335720 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000122 0.0001593 -0.0000077 -0.0000319 -0.0000212 -0.0000104 + 2 0.0000294 -0.0000263 -0.0000049 0.0000493 -0.0000966 0.0000124 + 3 0.0000253 -0.0001052 -0.0000065 0.0001527 -0.0000443 -0.0000249 + 7 8 9 10 11 12 + 1 0.0000091 0.0000079 -0.0000030 -0.0001563 0.0000040 -0.0000040 + 2 -0.0000185 0.0000028 -0.0000019 -0.0000123 0.0000011 -0.0000128 + 3 0.0000071 -0.0000156 0.0000124 0.0000955 -0.0000232 -0.0000111 + 13 14 15 16 17 + 1 -0.0000209 0.0000362 0.0000179 -0.0000052 0.0000140 + 2 -0.0000059 0.0000142 0.0000390 0.0000093 0.0000218 + 3 -0.0000145 -0.0000681 0.0000134 0.0000030 0.0000039 + Max gradient component = 1.593E-04 + RMS gradient = 4.920E-05 + Gradient time: CPU 72.33 s wall 72.29 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0596285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3953327125 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021467360 4.44E-06 + 2 -272.2021816133 6.65E-07 + 3 -272.2021816174 5.59E-07 + 4 -272.2021816213 6.35E-08 + 5 -272.2021816214 2.94E-08 + 6 -272.2021816215 1.14E-08 + 7 -272.2021816220 3.17E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 480.26 s wall 486.65 s + SCF energy in the final basis set = -272.2021816220 + Total energy in the final basis set = -272.2021816220 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.815 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.407 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.246 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.594 + 5.609 5.640 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680387 -0.004109 + 2 C -0.090634 0.030001 + 3 C -0.635882 0.005517 + 4 C -0.273997 -0.056267 + 5 C -0.664319 0.077188 + 6 O -0.117602 0.890899 + 7 H 0.206764 0.001980 + 8 H 0.225411 0.000003 + 9 H 0.190130 -0.000584 + 10 H 0.277726 0.001829 + 11 H 0.206000 -0.000022 + 12 H 0.197530 -0.001246 + 13 H 0.208270 0.001327 + 14 H 0.300225 0.037388 + 15 H 0.225609 -0.003853 + 16 H 0.206792 0.020670 + 17 H 0.218363 -0.000720 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7347 Y -2.0357 Z 0.2735 + Tot 2.1815 + Quadrupole Moments (Debye-Ang) + XX -40.1472 XY -3.4470 YY -42.8268 + XZ 0.4716 YZ 0.4414 ZZ -39.4131 + Octopole Moments (Debye-Ang^2) + XXX 5.7410 XXY -3.6753 XYY -2.2094 + YYY 0.1905 XXZ -1.1711 XYZ 0.1747 + YYZ 0.0404 XZZ 1.8592 YZZ 1.0303 + ZZZ 0.2018 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2214 XXXY 1.3669 XXYY -150.5076 + XYYY -4.1006 YYYY -334.3550 XXXZ 6.9271 + XXYZ -0.0201 XYYZ 0.9222 YYYZ -0.3197 + XXZZ -99.1269 XYZZ 0.7976 YYZZ -72.6554 + XZZZ -2.1982 YZZZ 1.0257 ZZZZ -88.5796 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2731365 2.6788931 6.2373231 -1.2823458 -6.5621742 -7.3632681 + 2 6.8250746 0.7127191 -5.3523868 1.4448618 5.1625066 -12.4698107 + 3 -0.8987155 3.9009631 -0.5922649 -4.4884385 0.9191712 1.9446710 + 7 8 9 10 11 12 + 1 2.1462338 0.5805140 -0.4629937 0.0586247 1.0101083 2.2115799 + 2 0.8426559 0.8565852 2.1733415 0.0616319 -0.5868481 -0.3001587 + 3 0.6096311 -2.0996724 0.6315205 2.6197739 -2.0477116 0.8615847 + 13 14 15 16 17 + 1 0.0570571 -0.1032446 -0.8886701 -0.2679818 -2.3227921 + 2 -2.2657950 0.0510057 0.5870545 2.2115329 0.0460297 + 3 0.5062906 -2.6513006 2.1312912 -0.6359413 -0.7108524 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2731365 2.6788931 6.2373231 -1.2823458 -6.5621742 -7.3632681 + 2 6.8250746 0.7127191 -5.3523868 1.4448618 5.1625066 -12.4698107 + 3 -0.8987155 3.9009631 -0.5922649 -4.4884385 0.9191712 1.9446710 + 7 8 9 10 11 12 + 1 2.1462338 0.5805140 -0.4629937 0.0586247 1.0101083 2.2115799 + 2 0.8426559 0.8565852 2.1733415 0.0616319 -0.5868481 -0.3001587 + 3 0.6096311 -2.0996724 0.6315205 2.6197739 -2.0477116 0.8615847 + 13 14 15 16 17 + 1 0.0570571 -0.1032446 -0.8886701 -0.2679818 -2.3227921 + 2 -2.2657950 0.0510057 0.5870545 2.2115329 0.0460297 + 3 0.5062906 -2.6513006 2.1312912 -0.6359413 -0.7108524 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5535926 -7.2318001 -9.4732495 3.3389324 10.5922326 14.7151958 + 2 -8.9563719 -1.8915630 6.5603429 -4.6052984 -6.9972440 24.6627769 + 3 0.3500798 -4.8180119 0.9077675 6.1815935 -1.0676316 -4.0755006 + 7 8 9 10 11 12 + 1 -6.3793320 -1.0839948 2.3193472 0.5013833 -2.4326057 -6.3171042 + 2 -1.8841392 -2.0345675 -6.0420204 0.0160195 1.4098153 0.4133986 + 3 -1.8518097 6.2282897 -1.8144277 -8.0194457 6.0878329 -2.5732317 + 13 14 15 16 17 + 1 0.7924529 -0.1442090 1.8285311 -0.2597214 6.7875341 + 2 6.6178443 -0.0845804 -1.2738332 -6.4074989 0.4969192 + 3 -1.4711960 8.1689050 -6.4188861 1.8951285 2.2905440 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976333 0.1253816 -0.2273284 0.1559438 0.1741804 -0.3075655 + 2 -0.3587619 0.0682169 0.2955505 0.4396479 -0.2195286 -0.6476122 + 3 0.1005002 -0.1400760 0.0159434 0.0370131 -0.0426759 0.2152335 + 7 8 9 10 11 12 + 1 0.4693110 0.0135192 -0.2635111 -0.0758799 0.0921758 0.4380210 + 2 0.0588657 0.0552965 0.3822205 -0.0110713 -0.0281553 0.0406872 + 3 0.1597581 -0.4642702 0.1496829 0.4589720 -0.4572184 0.2133789 + 13 14 15 16 17 + 1 -0.1748421 0.0486007 -0.0376039 0.1332044 -0.4659735 + 2 -0.4430625 0.0139822 0.0247562 0.4443815 -0.1154133 + 3 0.1167265 -0.4958988 0.4809231 -0.1550113 -0.1929812 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3615439 4.4540817 3.4195242 -2.2108421 -4.1681998 -7.0784356 + 2 2.4227910 1.1200843 -1.4462898 2.7640759 2.0088019 -11.6157901 + 3 0.4685626 1.0209917 -0.3274563 -1.7041541 0.1808295 1.9388945 + 7 8 9 10 11 12 + 1 3.8455559 0.4928309 -1.6380090 -0.4980242 1.3475373 3.7444384 + 2 0.9936335 1.1339204 3.5538506 -0.0685071 -0.8014200 -0.1476529 + 3 1.1099225 -3.7449569 1.0589365 5.0284602 -3.6625145 1.5352345 + 13 14 15 16 17 + 1 -0.7042965 0.2064005 -0.9098904 0.4163795 -4.0805947 + 2 -3.9872134 0.0208377 0.6672580 3.8285516 -0.4469315 + 3 0.8682135 -5.1101728 3.8902528 -1.1307644 -1.4202794 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3615439 4.4540817 3.4195242 -2.2108421 -4.1681998 -7.0784356 + 2 2.4227910 1.1200843 -1.4462898 2.7640759 2.0088019 -11.6157901 + 3 0.4685626 1.0209917 -0.3274563 -1.7041541 0.1808295 1.9388945 + 7 8 9 10 11 12 + 1 3.8455559 0.4928309 -1.6380090 -0.4980242 1.3475373 3.7444384 + 2 0.9936335 1.1339204 3.5538506 -0.0685071 -0.8014200 -0.1476529 + 3 1.1099225 -3.7449569 1.0589365 5.0284602 -3.6625145 1.5352345 + 13 14 15 16 17 + 1 -0.7042965 0.2064005 -0.9098904 0.4163795 -4.0805947 + 2 -3.9872134 0.0208377 0.6672580 3.8285516 -0.4469315 + 3 0.8682135 -5.1101728 3.8902528 -1.1307644 -1.4202794 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165469 -0.0264934 0.0437244 -0.0017209 -0.0360566 0.0340695 + 2 0.0672925 -0.0095708 -0.0572212 -0.0432391 0.0453664 0.0704532 + 3 -0.0203216 0.0361001 -0.0040037 -0.0259313 0.0102617 -0.0233186 + 7 8 9 10 11 12 + 1 -0.0817596 -0.0028674 0.0451664 0.0138478 -0.0172094 -0.0769392 + 2 -0.0110316 -0.0112452 -0.0673917 0.0020130 0.0066092 -0.0062868 + 3 -0.0274963 0.0805984 -0.0257017 -0.0877404 0.0795876 -0.0369765 + 13 14 15 16 17 + 1 0.0296072 -0.0075213 0.0076513 -0.0218861 0.0818405 + 2 0.0782213 -0.0012328 -0.0051961 -0.0769576 0.0194173 + 3 -0.0200500 0.0883932 -0.0835659 0.0265916 0.0335733 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000014 0.0000628 -0.0000062 -0.0000326 -0.0000177 -0.0000040 + 2 0.0000244 -0.0001134 -0.0000045 0.0000482 -0.0000977 0.0000171 + 3 0.0001056 -0.0000330 -0.0000140 0.0000827 -0.0000451 -0.0000201 + 7 8 9 10 11 12 + 1 0.0000091 0.0000019 -0.0000003 -0.0000482 0.0000062 -0.0000041 + 2 -0.0000158 -0.0000106 0.0000004 0.0000860 0.0000010 -0.0000126 + 3 0.0000058 -0.0000114 0.0000105 0.0000200 -0.0000240 -0.0000101 + 13 14 15 16 17 + 1 -0.0000215 0.0000263 0.0000180 -0.0000055 0.0000143 + 2 -0.0000053 0.0000125 0.0000394 0.0000094 0.0000215 + 3 -0.0000154 -0.0000739 0.0000150 0.0000030 0.0000043 + Max gradient component = 1.134E-04 + RMS gradient = 3.820E-05 + Gradient time: CPU 74.04 s wall 74.18 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0616285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3950941236 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022068563 6.05E-06 + 2 -272.2021815551 7.96E-07 + 3 -272.2021815613 6.79E-07 + 4 -272.2021815670 9.25E-08 + 5 -272.2021815668 5.73E-08 + 6 -272.2021815669 1.36E-08 + 7 -272.2021815691 2.73E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 478.43 s wall 481.60 s + SCF energy in the final basis set = -272.2021815691 + Total energy in the final basis set = -272.2021815691 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.766 3.777 3.796 3.816 3.867 3.875 3.911 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680169 -0.004106 + 2 C -0.090532 0.030027 + 3 C -0.636133 0.005503 + 4 C -0.274172 -0.056287 + 5 C -0.664203 0.077190 + 6 O -0.117592 0.890904 + 7 H 0.206787 0.001980 + 8 H 0.225370 0.000002 + 9 H 0.190158 -0.000585 + 10 H 0.277701 0.001826 + 11 H 0.206038 -0.000023 + 12 H 0.197506 -0.001246 + 13 H 0.208238 0.001326 + 14 H 0.300221 0.037392 + 15 H 0.225614 -0.003855 + 16 H 0.206779 0.020670 + 17 H 0.218389 -0.000718 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7347 Y -2.0357 Z 0.2735 + Tot 2.1814 + Quadrupole Moments (Debye-Ang) + XX -40.1466 XY -3.4483 YY -42.8272 + XZ 0.4716 YZ 0.4447 ZZ -39.4131 + Octopole Moments (Debye-Ang^2) + XXX 5.7401 XXY -3.6705 XYY -2.2090 + YYY 0.1996 XXZ -1.1706 XYZ 0.1716 + YYZ 0.0394 XZZ 1.8593 YZZ 1.0298 + ZZZ 0.2018 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2159 XXXY 1.3567 XXYY -150.5082 + XYYY -4.1090 YYYY -334.3597 XXXZ 6.9258 + XXYZ -0.0186 XYYZ 0.9230 YYYZ -0.3231 + XXZZ -99.1259 XYZZ 0.7956 YYZZ -72.6564 + XZZZ -2.1980 YZZZ 1.0293 ZZZZ -88.5795 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2733521 2.6789008 6.2370494 -1.2822799 -6.5622913 -7.3630092 + 2 6.8251323 0.7102065 -5.3524437 1.4445305 5.1623864 -12.4698380 + 3 -0.8991473 3.9009137 -0.5919107 -4.4883417 0.9191017 1.9448753 + 7 8 9 10 11 12 + 1 2.1462728 0.5805209 -0.4629871 0.0585404 1.0100991 2.2115442 + 2 0.8426551 0.8565784 2.1733909 0.0646238 -0.5868593 -0.3001767 + 3 0.6096061 -2.0996950 0.6314762 2.6197044 -2.0476939 0.8616009 + 13 14 15 16 17 + 1 0.0570321 -0.1032433 -0.8887041 -0.2680006 -2.3227963 + 2 -2.2657553 0.0509865 0.5870307 2.2115322 0.0460196 + 3 0.5063323 -2.6512971 2.1312876 -0.6359578 -0.7108547 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2733521 2.6789008 6.2370494 -1.2822799 -6.5622913 -7.3630092 + 2 6.8251323 0.7102065 -5.3524437 1.4445305 5.1623864 -12.4698380 + 3 -0.8991473 3.9009137 -0.5919107 -4.4883417 0.9191017 1.9448753 + 7 8 9 10 11 12 + 1 2.1462728 0.5805209 -0.4629871 0.0585404 1.0100991 2.2115442 + 2 0.8426551 0.8565784 2.1733909 0.0646238 -0.5868593 -0.3001767 + 3 0.6096061 -2.0996950 0.6314762 2.6197044 -2.0476939 0.8616009 + 13 14 15 16 17 + 1 0.0570321 -0.1032433 -0.8887041 -0.2680006 -2.3227963 + 2 -2.2657553 0.0509865 0.5870307 2.2115322 0.0460196 + 3 0.5063323 -2.6512971 2.1312876 -0.6359578 -0.7108547 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5511044 -7.2313284 -9.4764135 3.3396948 10.5923236 14.7149726 + 2 -8.9566645 -1.8697535 6.5593254 -4.6082600 -6.9967256 24.6633463 + 3 0.3436878 -4.8165848 0.9125032 6.1828296 -1.0684729 -4.0759346 + 7 8 9 10 11 12 + 1 -6.3792927 -1.0837679 2.3190882 0.5012982 -2.4331617 -6.3171875 + 2 -1.8841455 -2.0337558 -6.0418429 -0.0044284 1.4103963 0.4133583 + 3 -1.8517973 6.2278939 -1.8149208 -8.0196181 6.0883388 -2.5732099 + 13 14 15 16 17 + 1 0.7925914 -0.1441369 1.8284194 -0.2595992 6.7876039 + 2 6.6180363 -0.0845168 -1.2738327 -6.4075216 0.4969847 + 3 -1.4707048 8.1689596 -6.4187994 1.8952349 2.2905948 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0978059 0.1253519 -0.2271172 0.1558741 0.1741952 -0.3075631 + 2 -0.3587559 0.0668455 0.2956205 0.4398296 -0.2195679 -0.6476173 + 3 0.1008864 -0.1402098 0.0156839 0.0369858 -0.0426424 0.2152329 + 7 8 9 10 11 12 + 1 0.4692850 0.0135028 -0.2634853 -0.0758665 0.0922173 0.4380433 + 2 0.0588634 0.0552363 0.3821885 -0.0097524 -0.0281975 0.0406937 + 3 0.1597500 -0.4642261 0.1497166 0.4589962 -0.4572677 0.2133844 + 13 14 15 16 17 + 1 -0.1748553 0.0485955 -0.0375915 0.1331978 -0.4659782 + 2 -0.4430964 0.0139807 0.0247608 0.4443868 -0.1154184 + 3 0.1166915 -0.4959060 0.4809228 -0.1550134 -0.1929851 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3589882 4.4536294 3.4227807 -2.2116126 -4.1681870 -7.0784795 + 2 2.4230294 1.1020291 -1.4452651 2.7672373 2.0084387 -11.6163365 + 3 0.4749815 1.0197199 -0.3322585 -1.7054554 0.1817145 1.9391269 + 7 8 9 10 11 12 + 1 3.8455014 0.4926195 -1.6377809 -0.4978617 1.3480572 3.7445385 + 2 0.9936401 1.1331809 3.5536477 -0.0522958 -0.8019440 -0.1476030 + 3 1.1099454 -3.7445832 1.0594489 5.0286877 -3.6629913 1.5351884 + 13 14 15 16 17 + 1 -0.7043960 0.2063341 -0.9097559 0.4162814 -4.0806566 + 2 -3.9874175 0.0207943 0.6672767 3.8285699 -0.4469822 + 3 0.8677076 -5.1102233 3.8901685 -1.1308531 -1.4203244 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3589882 4.4536294 3.4227807 -2.2116126 -4.1681870 -7.0784795 + 2 2.4230294 1.1020291 -1.4452651 2.7672373 2.0084387 -11.6163365 + 3 0.4749815 1.0197199 -0.3322585 -1.7054554 0.1817145 1.9391269 + 7 8 9 10 11 12 + 1 3.8455014 0.4926195 -1.6377809 -0.4978617 1.3480572 3.7445385 + 2 0.9936401 1.1331809 3.5536477 -0.0522958 -0.8019440 -0.1476030 + 3 1.1099454 -3.7445832 1.0594489 5.0286877 -3.6629913 1.5351884 + 13 14 15 16 17 + 1 -0.7043960 0.2063341 -0.9097559 0.4162814 -4.0806566 + 2 -3.9874175 0.0207943 0.6672767 3.8285699 -0.4469822 + 3 0.8677076 -5.1102233 3.8901685 -1.1308531 -1.4203244 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165864 -0.0264901 0.0436763 -0.0017087 -0.0360580 0.0340718 + 2 0.0672913 -0.0092710 -0.0572371 -0.0432862 0.0453711 0.0704601 + 3 -0.0204148 0.0361233 -0.0039372 -0.0259157 0.0102509 -0.0233213 + 7 8 9 10 11 12 + 1 -0.0817575 -0.0028635 0.0451616 0.0138454 -0.0172182 -0.0769413 + 2 -0.0110322 -0.0112323 -0.0673880 0.0017380 0.0066183 -0.0062885 + 3 -0.0274957 0.0805921 -0.0257087 -0.0877447 0.0795951 -0.0369766 + 13 14 15 16 17 + 1 0.0296099 -0.0075201 0.0076493 -0.0218848 0.0818415 + 2 0.0782254 -0.0012325 -0.0051966 -0.0769579 0.0194180 + 3 -0.0200428 0.0883942 -0.0835645 0.0265922 0.0335741 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000164 0.0000636 -0.0000243 -0.0000323 -0.0000175 -0.0000074 + 2 0.0000326 0.0000567 0.0000001 0.0000512 -0.0000973 0.0000146 + 3 -0.0000064 -0.0000377 0.0000807 0.0001027 -0.0000482 -0.0000208 + 7 8 9 10 11 12 + 1 0.0000090 0.0000117 -0.0000036 -0.0000442 -0.0000063 -0.0000028 + 2 -0.0000191 0.0000075 -0.0000037 -0.0001147 0.0000138 -0.0000161 + 3 0.0000085 -0.0000183 0.0000121 0.0000254 -0.0000190 -0.0000128 + 13 14 15 16 17 + 1 -0.0000179 0.0000293 0.0000173 -0.0000054 0.0000143 + 2 -0.0000076 0.0000122 0.0000388 0.0000094 0.0000217 + 3 -0.0000161 -0.0000726 0.0000150 0.0000028 0.0000047 + Max gradient component = 1.147E-04 + RMS gradient = 3.755E-05 + Gradient time: CPU 74.65 s wall 74.71 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4286082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.4001679540 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022602959 8.26E-06 + 2 -272.2021810562 1.49E-06 + 3 -272.2021810794 1.03E-06 + 4 -272.2021810923 2.03E-07 + 5 -272.2021810927 8.30E-08 + 6 -272.2021810926 2.70E-08 + 7 -272.2021810921 8.80E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 486.18 s wall 489.69 s + SCF energy in the final basis set = -272.2021810921 + Total energy in the final basis set = -272.2021810921 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.875 3.911 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.630 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.344 + 5.366 5.404 5.407 5.508 5.549 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.407 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.280 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.398 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.856 3.873 + 3.907 3.927 3.946 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.459 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.508 5.551 5.577 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.067 24.115 24.181 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680228 -0.004108 + 2 C -0.091371 0.030016 + 3 C -0.635872 0.005510 + 4 C -0.273887 -0.056282 + 5 C -0.664285 0.077193 + 6 O -0.117605 0.890898 + 7 H 0.206761 0.001980 + 8 H 0.225390 0.000002 + 9 H 0.190125 -0.000585 + 10 H 0.278263 0.001832 + 11 H 0.206016 -0.000023 + 12 H 0.197498 -0.001246 + 13 H 0.208236 0.001327 + 14 H 0.300203 0.037390 + 15 H 0.225600 -0.003854 + 16 H 0.206780 0.020669 + 17 H 0.218376 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7345 Y -2.0357 Z 0.2729 + Tot 2.1813 + Quadrupole Moments (Debye-Ang) + XX -40.1467 XY -3.4476 YY -42.8267 + XZ 0.4718 YZ 0.4431 ZZ -39.4121 + Octopole Moments (Debye-Ang^2) + XXX 5.7406 XXY -3.6732 XYY -2.2087 + YYY 0.1952 XXZ -1.1728 XYZ 0.1730 + YYZ 0.0378 XZZ 1.8586 YZZ 1.0298 + ZZZ 0.1961 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2205 XXXY 1.3624 XXYY -150.5095 + XYYY -4.1051 YYYY -334.3605 XXXZ 6.9297 + XXYZ -0.0193 XYYZ 0.9238 YYYZ -0.3210 + XXZZ -99.1216 XYZZ 0.7967 YYZZ -72.6514 + XZZZ -2.1956 YZZZ 1.0281 ZZZZ -88.5574 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2733645 2.6794748 6.2373615 -1.2825504 -6.5623302 -7.3632625 + 2 6.8253196 0.7114876 -5.3525925 1.4446477 5.1624813 -12.4699266 + 3 -0.8990072 3.8985111 -0.5921476 -4.4885668 0.9191597 1.9447960 + 7 8 9 10 11 12 + 1 2.1462684 0.5805237 -0.4629887 0.0581417 1.0101138 2.2115788 + 2 0.8426680 0.8565931 2.1733884 0.0631626 -0.5868626 -0.3001758 + 3 0.6096254 -2.0996947 0.6315051 2.6224192 -2.0477128 0.8616028 + 13 14 15 16 17 + 1 0.0570515 -0.1032536 -0.8886921 -0.2680002 -2.3228009 + 2 -2.2657960 0.0509944 0.5870444 2.2115408 0.0460258 + 3 0.5063177 -2.6513145 2.1313069 -0.6359486 -0.7108518 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2733645 2.6794748 6.2373615 -1.2825504 -6.5623302 -7.3632625 + 2 6.8253196 0.7114876 -5.3525925 1.4446477 5.1624813 -12.4699266 + 3 -0.8990072 3.8985111 -0.5921476 -4.4885668 0.9191597 1.9447960 + 7 8 9 10 11 12 + 1 2.1462684 0.5805237 -0.4629887 0.0581417 1.0101138 2.2115788 + 2 0.8426680 0.8565931 2.1733884 0.0631626 -0.5868626 -0.3001758 + 3 0.6096254 -2.0996947 0.6315051 2.6224192 -2.0477128 0.8616028 + 13 14 15 16 17 + 1 0.0570515 -0.1032536 -0.8886921 -0.2680002 -2.3228009 + 2 -2.2657960 0.0509944 0.5870444 2.2115408 0.0460258 + 3 0.5063177 -2.6513145 2.1313069 -0.6359486 -0.7108518 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5521851 -7.2341887 -9.4745507 3.3392568 10.5926154 14.7153553 + 2 -8.9566481 -1.8803878 6.5596852 -4.6068176 -6.9969310 24.6630968 + 3 0.3455510 -4.8065907 0.9083280 6.1790214 -1.0678395 -4.0756119 + 7 8 9 10 11 12 + 1 -6.3793701 -1.0838502 2.3191740 0.5032423 -2.4328085 -6.3172212 + 2 -1.8841758 -2.0340733 -6.0420638 0.0059056 1.4100012 0.4134412 + 3 -1.8517719 6.2280494 -1.8146447 -8.0240305 6.0880041 -2.5731801 + 13 14 15 16 17 + 1 0.7924797 -0.1443916 1.8284946 -0.2595787 6.7875266 + 2 6.6180316 -0.0845952 -1.2738480 -6.4075590 0.4969382 + 3 -1.4709818 8.1688114 -6.4188500 1.8951905 2.2905453 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977432 0.1254894 -0.2272241 0.1559150 0.1742065 -0.3075574 + 2 -0.3587976 0.0675629 0.2955812 0.4397491 -0.2195700 -0.6475964 + 3 0.1008237 -0.1409269 0.0159442 0.0372264 -0.0426706 0.2152253 + 7 8 9 10 11 12 + 1 0.4692992 0.0135081 -0.2634946 -0.0760130 0.0921888 0.4380305 + 2 0.0588644 0.0552584 0.3822097 -0.0104235 -0.0281658 0.0406885 + 3 0.1597513 -0.4642519 0.1496980 0.4592944 -0.4572405 0.2133783 + 13 14 15 16 17 + 1 -0.1748464 0.0486185 -0.0375965 0.1331934 -0.4659741 + 2 -0.4430798 0.0139858 0.0247585 0.4443894 -0.1154146 + 3 0.1167113 -0.4958909 0.4809239 -0.1550143 -0.1929820 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3600025 4.4558837 3.4206927 -2.2109308 -4.1684513 -7.0786097 + 2 2.4228603 1.1107276 -1.4454424 2.7657352 2.0085515 -11.6160114 + 3 0.4730573 1.0121631 -0.3281077 -1.7016556 0.1810455 1.9388925 + 7 8 9 10 11 12 + 1 3.8455708 0.4926908 -1.6378562 -0.4993700 1.3477195 3.7445496 + 2 0.9936583 1.1334593 3.5538556 -0.0605394 -0.8015789 -0.1476812 + 3 1.1098981 -3.7447107 1.0591585 5.0307398 -3.6626608 1.5351642 + 13 14 15 16 17 + 1 -0.7043126 0.2065737 -0.9098396 0.4162646 -4.0805775 + 2 -3.9873865 0.0208598 0.6672813 3.8285962 -0.4469453 + 3 0.8679842 -5.1100721 3.8902001 -1.1308168 -1.4202797 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3600025 4.4558837 3.4206927 -2.2109308 -4.1684513 -7.0786097 + 2 2.4228603 1.1107276 -1.4454424 2.7657352 2.0085515 -11.6160114 + 3 0.4730573 1.0121631 -0.3281077 -1.7016556 0.1810455 1.9388925 + 7 8 9 10 11 12 + 1 3.8455708 0.4926908 -1.6378562 -0.4993700 1.3477195 3.7445496 + 2 0.9936583 1.1334593 3.5538556 -0.0605394 -0.8015789 -0.1476812 + 3 1.1098981 -3.7447107 1.0591585 5.0307398 -3.6626608 1.5351642 + 13 14 15 16 17 + 1 -0.7043126 0.2065737 -0.9098396 0.4162646 -4.0805775 + 2 -3.9873865 0.0208598 0.6672813 3.8285962 -0.4469453 + 3 0.8679842 -5.1100721 3.8902001 -1.1308168 -1.4202797 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165719 -0.0265286 0.0437078 -0.0017214 -0.0360563 0.0340703 + 2 0.0672955 -0.0094173 -0.0572349 -0.0432638 0.0453704 0.0704537 + 3 -0.0203880 0.0362713 -0.0039960 -0.0259685 0.0102593 -0.0233182 + 7 8 9 10 11 12 + 1 -0.0817587 -0.0028648 0.0451634 0.0138797 -0.0172123 -0.0769404 + 2 -0.0110318 -0.0112369 -0.0673906 0.0018777 0.0066118 -0.0062872 + 3 -0.0274955 0.0805950 -0.0257048 -0.0878145 0.0795905 -0.0369759 + 13 14 15 16 17 + 1 0.0296083 -0.0075242 0.0076497 -0.0218845 0.0818402 + 2 0.0782237 -0.0012333 -0.0051961 -0.0769582 0.0194174 + 3 -0.0200469 0.0883919 -0.0835652 0.0265920 0.0335735 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000105 0.0001306 -0.0000129 -0.0000308 -0.0000159 -0.0000040 + 2 0.0000296 -0.0000271 -0.0000035 0.0000506 -0.0000978 0.0000161 + 3 0.0000369 -0.0005720 0.0000210 0.0000570 -0.0000456 -0.0000163 + 7 8 9 10 11 12 + 1 0.0000096 0.0000076 -0.0000022 -0.0001193 0.0000012 -0.0000027 + 2 -0.0000170 0.0000006 -0.0000009 -0.0000170 0.0000056 -0.0000146 + 3 0.0000073 -0.0000130 0.0000121 0.0006085 -0.0000194 -0.0000107 + 13 14 15 16 17 + 1 -0.0000195 0.0000227 0.0000161 -0.0000054 0.0000143 + 2 -0.0000071 0.0000115 0.0000401 0.0000092 0.0000215 + 3 -0.0000155 -0.0000741 0.0000157 0.0000030 0.0000053 + Max gradient component = 6.085E-04 + RMS gradient = 1.223E-04 + Gradient time: CPU 73.30 s wall 73.41 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4306082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3902667650 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2019997246 1.54E-05 + 2 -272.2021810414 2.92E-06 + 3 -272.2021811311 1.97E-06 + 4 -272.2021811798 3.68E-07 + 5 -272.2021811810 1.42E-07 + 6 -272.2021811816 4.58E-08 + 7 -272.2021811818 1.79E-08 + 8 -272.2021811830 2.42E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 550.98 s wall 555.50 s + SCF energy in the final basis set = -272.2021811830 + Total energy in the final basis set = -272.2021811830 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.653 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.563 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.706 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.002 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.225 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.646 4.678 4.699 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.507 5.546 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.181 24.238 24.310 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.643 4.673 4.697 4.713 + 4.847 5.010 5.089 5.137 5.183 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.548 5.577 5.593 + 5.609 5.640 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.065 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680329 -0.004107 + 2 C -0.089795 0.030011 + 3 C -0.636143 0.005511 + 4 C -0.274282 -0.056271 + 5 C -0.664236 0.077184 + 6 O -0.117589 0.890905 + 7 H 0.206790 0.001980 + 8 H 0.225392 0.000003 + 9 H 0.190162 -0.000585 + 10 H 0.277163 0.001822 + 11 H 0.206021 -0.000022 + 12 H 0.197538 -0.001246 + 13 H 0.208271 0.001326 + 14 H 0.300243 0.037391 + 15 H 0.225624 -0.003853 + 16 H 0.206792 0.020670 + 17 H 0.218376 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0357 Z 0.2741 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1471 XY -3.4477 YY -42.8273 + XZ 0.4714 YZ 0.4430 ZZ -39.4141 + Octopole Moments (Debye-Ang^2) + XXX 5.7406 XXY -3.6727 XYY -2.2097 + YYY 0.1949 XXZ -1.1689 XYZ 0.1733 + YYZ 0.0419 XZZ 1.8599 YZZ 1.0303 + ZZZ 0.2076 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2168 XXXY 1.3612 XXYY -150.5063 + XYYY -4.1045 YYYY -334.3542 XXXZ 6.9231 + XXYZ -0.0195 XYYZ 0.9215 YYYZ -0.3218 + XXZZ -99.1311 XYZZ 0.7964 YYZZ -72.6605 + XZZZ -2.2006 YZZZ 1.0269 ZZZZ -88.6017 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2731241 2.6783218 6.2370111 -1.2820757 -6.5621354 -7.3630149 + 2 6.8248877 0.7114382 -5.3522383 1.4447445 5.1624118 -12.4697223 + 3 -0.8988554 3.9033559 -0.5920278 -4.4882137 0.9191133 1.9447505 + 7 8 9 10 11 12 + 1 2.1462382 0.5805111 -0.4629921 0.0590212 1.0100936 2.2115454 + 2 0.8426431 0.8565705 2.1733440 0.0630931 -0.5868449 -0.3001596 + 3 0.6096118 -2.0996726 0.6314916 2.6170683 -2.0476927 0.8615827 + 13 14 15 16 17 + 1 0.0570377 -0.1032343 -0.8886821 -0.2679822 -2.3227875 + 2 -2.2657543 0.0509979 0.5870408 2.2115243 0.0460235 + 3 0.5063052 -2.6512832 2.1312720 -0.6359505 -0.7108553 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2731241 2.6783218 6.2370111 -1.2820757 -6.5621354 -7.3630149 + 2 6.8248877 0.7114382 -5.3522383 1.4447445 5.1624118 -12.4697223 + 3 -0.8988554 3.9033559 -0.5920278 -4.4882137 0.9191133 1.9447505 + 7 8 9 10 11 12 + 1 2.1462382 0.5805111 -0.4629921 0.0590212 1.0100936 2.2115454 + 2 0.8426431 0.8565705 2.1733440 0.0630931 -0.5868449 -0.3001596 + 3 0.6096118 -2.0996726 0.6314916 2.6170683 -2.0476927 0.8615827 + 13 14 15 16 17 + 1 0.0570377 -0.1032343 -0.8886821 -0.2679822 -2.3227875 + 2 -2.2657543 0.0509979 0.5870408 2.2115243 0.0460235 + 3 0.5063052 -2.6512832 2.1312720 -0.6359505 -0.7108553 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5525096 -7.2289432 -9.4751115 3.3393681 10.5919398 14.7148135 + 2 -8.9563799 -1.8809288 6.5599760 -4.6067440 -6.9970345 24.6630246 + 3 0.3482177 -4.8279991 0.9119461 6.1854151 -1.0682699 -4.0758278 + 7 8 9 10 11 12 + 1 -6.3792545 -1.0839121 2.3192610 0.4994452 -2.4329592 -6.3170707 + 2 -1.8841083 -2.0342507 -6.0418000 0.0056868 1.4102105 0.4133153 + 3 -1.8518351 6.2281342 -1.8147029 -8.0150486 6.0881681 -2.5732624 + 13 14 15 16 17 + 1 0.7925644 -0.1439555 1.8284566 -0.2597429 6.7876108 + 2 6.6178497 -0.0845041 -1.2738178 -6.4074604 0.4969656 + 3 -1.4709193 8.1690519 -6.4188347 1.8951733 2.2905935 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976962 0.1252440 -0.2272218 0.1559034 0.1741692 -0.3075712 + 2 -0.3587212 0.0674997 0.2955906 0.4397287 -0.2195268 -0.6476330 + 3 0.1005630 -0.1393589 0.0156830 0.0367719 -0.0426473 0.2152414 + 7 8 9 10 11 12 + 1 0.4692967 0.0135138 -0.2635017 -0.0757336 0.0922044 0.4380338 + 2 0.0588647 0.0552744 0.3821993 -0.0104002 -0.0281870 0.0406924 + 3 0.1597568 -0.4642444 0.1497014 0.4586738 -0.4572457 0.2133850 + 13 14 15 16 17 + 1 -0.1748510 0.0485778 -0.0375989 0.1332089 -0.4659775 + 2 -0.4430792 0.0139772 0.0247585 0.4443788 -0.1154170 + 3 0.1167067 -0.4959138 0.4809219 -0.1550105 -0.1929844 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3605275 4.4518289 3.4216116 -2.2115218 -4.1679345 -7.0783057 + 2 2.4229522 1.1113858 -1.4461057 2.7655810 2.0086852 -11.6161133 + 3 0.4704855 1.0285473 -0.3316106 -1.7079666 0.1815031 1.9391330 + 7 8 9 10 11 12 + 1 3.8454864 0.4927593 -1.6379334 -0.4965202 1.3478752 3.7444275 + 2 0.9936146 1.1336427 3.5536433 -0.0602647 -0.8017851 -0.1475742 + 3 1.1099698 -3.7448294 1.0592261 5.0264179 -3.6628456 1.5352597 + 13 14 15 16 17 + 1 -0.7043796 0.2061621 -0.9098073 0.4163972 -4.0806732 + 2 -3.9872450 0.0207741 0.6672532 3.8285242 -0.4469683 + 3 0.8679372 -5.1103228 3.8902205 -1.1308012 -1.4203240 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3605275 4.4518289 3.4216116 -2.2115218 -4.1679345 -7.0783057 + 2 2.4229522 1.1113858 -1.4461057 2.7655810 2.0086852 -11.6161133 + 3 0.4704855 1.0285473 -0.3316106 -1.7079666 0.1815031 1.9391330 + 7 8 9 10 11 12 + 1 3.8454864 0.4927593 -1.6379334 -0.4965202 1.3478752 3.7444275 + 2 0.9936146 1.1336427 3.5536433 -0.0602647 -0.8017851 -0.1475742 + 3 1.1099698 -3.7448294 1.0592261 5.0264179 -3.6628456 1.5352597 + 13 14 15 16 17 + 1 -0.7043796 0.2061621 -0.9098073 0.4163972 -4.0806732 + 2 -3.9872450 0.0207741 0.6672532 3.8285242 -0.4469683 + 3 0.8679372 -5.1103228 3.8902205 -1.1308012 -1.4203240 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165615 -0.0264550 0.0436930 -0.0017082 -0.0360583 0.0340710 + 2 0.0672884 -0.0094245 -0.0572235 -0.0432615 0.0453671 0.0704596 + 3 -0.0203484 0.0359529 -0.0039448 -0.0258783 0.0102532 -0.0233218 + 7 8 9 10 11 12 + 1 -0.0817584 -0.0028661 0.0451646 0.0138137 -0.0172153 -0.0769401 + 2 -0.0110321 -0.0112406 -0.0673890 0.0018733 0.0066157 -0.0062881 + 3 -0.0274965 0.0805956 -0.0257056 -0.0876715 0.0795922 -0.0369771 + 13 14 15 16 17 + 1 0.0296088 -0.0075172 0.0076509 -0.0218865 0.0818417 + 2 0.0782231 -0.0012320 -0.0051965 -0.0769573 0.0194179 + 3 -0.0200458 0.0883955 -0.0835652 0.0265917 0.0335738 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000073 -0.0000034 -0.0000177 -0.0000341 -0.0000192 -0.0000073 + 2 0.0000273 -0.0000296 -0.0000009 0.0000488 -0.0000972 0.0000156 + 3 0.0000624 0.0004981 0.0000459 0.0001285 -0.0000476 -0.0000247 + 7 8 9 10 11 12 + 1 0.0000084 0.0000059 -0.0000017 0.0000262 -0.0000013 -0.0000042 + 2 -0.0000179 -0.0000037 -0.0000024 -0.0000117 0.0000092 -0.0000141 + 3 0.0000069 -0.0000167 0.0000106 -0.0005600 -0.0000236 -0.0000122 + 13 14 15 16 17 + 1 -0.0000198 0.0000329 0.0000191 -0.0000054 0.0000143 + 2 -0.0000058 0.0000131 0.0000381 0.0000096 0.0000217 + 3 -0.0000160 -0.0000724 0.0000144 0.0000028 0.0000036 + Max gradient component = 5.600E-04 + RMS gradient = 1.099E-04 + Gradient time: CPU 75.23 s wall 75.10 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7972180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3971226398 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2023056583 8.23E-06 + 2 -272.2021815608 1.37E-06 + 3 -272.2021815827 9.13E-07 + 4 -272.2021815928 1.87E-07 + 5 -272.2021815933 7.22E-08 + 6 -272.2021815933 2.37E-08 + 7 -272.2021815929 9.77E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 487.35 s wall 489.72 s + SCF energy in the final basis set = -272.2021815929 + Total energy in the final basis set = -272.2021815929 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.609 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.233 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.593 + 5.610 5.640 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680259 -0.004105 + 2 C -0.090871 0.030006 + 3 C -0.635812 0.005506 + 4 C -0.273961 -0.056277 + 5 C -0.664279 0.077193 + 6 O -0.117586 0.890901 + 7 H 0.206777 0.001980 + 8 H 0.225381 0.000002 + 9 H 0.190126 -0.000584 + 10 H 0.277689 0.001827 + 11 H 0.206043 -0.000021 + 12 H 0.197410 -0.001246 + 13 H 0.208334 0.001329 + 14 H 0.300231 0.037389 + 15 H 0.225614 -0.003853 + 16 H 0.206789 0.020670 + 17 H 0.218377 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7344 Y -2.0356 Z 0.2735 + Tot 2.1813 + Quadrupole Moments (Debye-Ang) + XX -40.1479 XY -3.4475 YY -42.8268 + XZ 0.4729 YZ 0.4431 ZZ -39.4127 + Octopole Moments (Debye-Ang^2) + XXX 5.7410 XXY -3.6741 XYY -2.2100 + YYY 0.1954 XXZ -1.1761 XYZ 0.1745 + YYZ 0.0402 XZZ 1.8583 YZZ 1.0309 + ZZZ 0.2023 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2071 XXXY 1.3624 XXYY -150.5056 + XYYY -4.1082 YYYY -334.3566 XXXZ 6.9385 + XXYZ -0.0247 XYYZ 0.9228 YYYZ -0.3200 + XXZZ -99.1246 XYZZ 0.7953 YYZZ -72.6549 + XZZZ -2.1993 YZZZ 1.0280 ZZZZ -88.5783 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2733146 2.6789272 6.2383449 -1.2824268 -6.5622576 -7.3632405 + 2 6.8251467 0.7115990 -5.3524087 1.4447660 5.1624722 -12.4698403 + 3 -0.8989137 3.9011078 -0.5914727 -4.4883297 0.9191522 1.9448362 + 7 8 9 10 11 12 + 1 2.1462629 0.5805312 -0.4629867 0.0585869 1.0090333 2.2115826 + 2 0.8426513 0.8565906 2.1733702 0.0631325 -0.5871258 -0.3001726 + 3 0.6096163 -2.0996839 0.6315000 2.6197509 -2.0486346 0.8615334 + 13 14 15 16 17 + 1 0.0570770 -0.1032688 -0.8886891 -0.2679931 -2.3227979 + 2 -2.2658025 0.0510124 0.5870451 2.2115371 0.0460269 + 3 0.5063506 -2.6513043 2.1312924 -0.6359483 -0.7108525 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2733146 2.6789272 6.2383449 -1.2824268 -6.5622576 -7.3632405 + 2 6.8251467 0.7115990 -5.3524087 1.4447660 5.1624722 -12.4698403 + 3 -0.8989137 3.9011078 -0.5914727 -4.4883297 0.9191522 1.9448362 + 7 8 9 10 11 12 + 1 2.1462629 0.5805312 -0.4629867 0.0585869 1.0090333 2.2115826 + 2 0.8426513 0.8565906 2.1733702 0.0631325 -0.5871258 -0.3001726 + 3 0.6096163 -2.0996839 0.6315000 2.6197509 -2.0486346 0.8615334 + 13 14 15 16 17 + 1 0.0570770 -0.1032688 -0.8886891 -0.2679931 -2.3227979 + 2 -2.2658025 0.0510124 0.5870451 2.2115371 0.0460269 + 3 0.5063506 -2.6513043 2.1312924 -0.6359483 -0.7108525 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5516163 -7.2316111 -9.4831382 3.3390859 10.5924917 14.7152380 + 2 -8.9557723 -1.8823108 6.5587936 -4.6057613 -6.9971631 24.6630957 + 3 0.3478732 -4.8179637 0.9076543 6.1832750 -1.0681499 -4.0757947 + 7 8 9 10 11 12 + 1 -6.3793809 -1.0839211 2.3192334 0.5010794 -2.4246912 -6.3170977 + 2 -1.8841778 -2.0342979 -6.0419554 0.0060005 1.4112174 0.4132477 + 3 -1.8519423 6.2280655 -1.8145764 -8.0194614 6.0904625 -2.5753652 + 13 14 15 16 17 + 1 0.7921443 -0.1442197 1.8284854 -0.2596798 6.7875979 + 2 6.6178928 -0.0843998 -1.2738429 -6.4075076 0.4969415 + 3 -1.4697689 8.1688299 -6.4188611 1.8951666 2.2905567 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977715 0.1253518 -0.2265864 0.1559047 0.1741737 -0.3075587 + 2 -0.3587937 0.0676428 0.2956155 0.4396705 -0.2195433 -0.6476172 + 3 0.1006087 -0.1400649 0.0160192 0.0369094 -0.0426555 0.2152325 + 7 8 9 10 11 12 + 1 0.4693008 0.0135119 -0.2635002 -0.0758545 0.0915669 0.4380540 + 2 0.0588685 0.0552718 0.3822068 -0.0104270 -0.0282259 0.0407043 + 3 0.1597645 -0.4642421 0.1496936 0.4589705 -0.4574233 0.2135217 + 13 14 15 16 17 + 1 -0.1748231 0.0486038 -0.0375989 0.1332030 -0.4659772 + 2 -0.4430711 0.0139692 0.0247592 0.4443848 -0.1154151 + 3 0.1166308 -0.4958954 0.4809243 -0.1550121 -0.1929820 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3595043 4.4538782 3.4276928 -2.2108749 -4.1683705 -7.0785147 + 2 2.4221434 1.1124819 -1.4447606 2.7646206 2.0087700 -11.6160791 + 3 0.4708347 1.0208191 -0.3280907 -1.7058497 0.1813508 1.9390246 + 7 8 9 10 11 12 + 1 3.8455854 0.4927512 -1.6379130 -0.4977051 1.3412789 3.7444081 + 2 0.9936733 1.1336748 3.5537665 -0.0605928 -0.8024884 -0.1475030 + 3 1.1100663 -3.7447499 1.0590977 5.0285053 -3.6641299 1.5372578 + 13 14 15 16 17 + 1 -0.7040249 0.2064338 -0.9098301 0.4163502 -4.0806497 + 2 -3.9872455 0.0206612 0.6672739 3.8285527 -0.4469493 + 3 0.8668226 -5.1100969 3.8902245 -1.1307950 -1.4202913 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3595043 4.4538782 3.4276928 -2.2108749 -4.1683705 -7.0785147 + 2 2.4221434 1.1124819 -1.4447606 2.7646206 2.0087700 -11.6160791 + 3 0.4708347 1.0208191 -0.3280907 -1.7058497 0.1813508 1.9390246 + 7 8 9 10 11 12 + 1 3.8455854 0.4927512 -1.6379130 -0.4977051 1.3412789 3.7444081 + 2 0.9936733 1.1336748 3.5537665 -0.0605928 -0.8024884 -0.1475030 + 3 1.1100663 -3.7447499 1.0590977 5.0285053 -3.6641299 1.5372578 + 13 14 15 16 17 + 1 -0.7040249 0.2064338 -0.9098301 0.4163502 -4.0806497 + 2 -3.9872455 0.0206612 0.6672739 3.8285527 -0.4469493 + 3 0.8668226 -5.1100969 3.8902245 -1.1307950 -1.4202913 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165786 -0.0264913 0.0435743 -0.0017189 -0.0360549 0.0340700 + 2 0.0673023 -0.0094405 -0.0572429 -0.0432473 0.0453670 0.0704565 + 3 -0.0203537 0.0361067 -0.0040050 -0.0259081 0.0102555 -0.0233195 + 7 8 9 10 11 12 + 1 -0.0817593 -0.0028657 0.0451643 0.0138432 -0.0170867 -0.0769401 + 2 -0.0110325 -0.0112404 -0.0673901 0.0018787 0.0066247 -0.0062901 + 3 -0.0274981 0.0805948 -0.0257039 -0.0877412 0.0796203 -0.0370117 + 13 14 15 16 17 + 1 0.0296022 -0.0075214 0.0076504 -0.0218858 0.0818412 + 2 0.0782216 -0.0012305 -0.0051964 -0.0769576 0.0194176 + 3 -0.0200277 0.0883918 -0.0835653 0.0265917 0.0335734 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000097 0.0000548 -0.0001127 -0.0000301 -0.0000176 -0.0000060 + 2 0.0000264 -0.0000276 -0.0000032 0.0000484 -0.0000972 0.0000156 + 3 0.0000492 0.0000050 0.0001050 0.0000968 -0.0000469 -0.0000210 + 7 8 9 10 11 12 + 1 0.0000089 0.0000074 -0.0000022 -0.0000503 0.0001011 0.0000070 + 2 -0.0000172 -0.0000011 -0.0000020 -0.0000081 0.0000019 -0.0000137 + 3 0.0000067 -0.0000156 0.0000111 0.0000242 -0.0001049 -0.0000639 + 13 14 15 16 17 + 1 -0.0000244 0.0000277 0.0000178 -0.0000054 0.0000143 + 2 -0.0000047 0.0000124 0.0000389 0.0000094 0.0000216 + 3 0.0000073 -0.0000749 0.0000147 0.0000029 0.0000043 + Max gradient component = 1.127E-04 + RMS gradient = 4.331E-05 + Gradient time: CPU 72.38 s wall 72.45 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7992180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3933050022 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021187014 5.27E-06 + 2 -272.2021815806 7.96E-07 + 3 -272.2021815898 5.12E-07 + 4 -272.2021815929 1.13E-07 + 5 -272.2021815926 3.60E-08 + 6 -272.2021815931 1.55E-08 + 7 -272.2021815928 5.76E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 474.12 s wall 477.39 s + SCF energy in the final basis set = -272.2021815928 + Total energy in the final basis set = -272.2021815928 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.410 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680299 -0.004111 + 2 C -0.090293 0.030021 + 3 C -0.636203 0.005514 + 4 C -0.274209 -0.056277 + 5 C -0.664242 0.077184 + 6 O -0.117607 0.890902 + 7 H 0.206775 0.001980 + 8 H 0.225401 0.000003 + 9 H 0.190162 -0.000585 + 10 H 0.277739 0.001828 + 11 H 0.205995 -0.000024 + 12 H 0.197626 -0.001246 + 13 H 0.208174 0.001325 + 14 H 0.300215 0.037391 + 15 H 0.225610 -0.003854 + 16 H 0.206783 0.020670 + 17 H 0.218375 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7349 Y -2.0358 Z 0.2735 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1459 XY -3.4478 YY -42.8272 + XZ 0.4702 YZ 0.4430 ZZ -39.4134 + Octopole Moments (Debye-Ang^2) + XXX 5.7401 XXY -3.6717 XYY -2.2084 + YYY 0.1947 XXZ -1.1656 XYZ 0.1717 + YYZ 0.0395 XZZ 1.8602 YZZ 1.0292 + ZZZ 0.2013 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2301 XXXY 1.3612 XXYY -150.5103 + XYYY -4.1013 YYYY -334.3582 XXXZ 6.9144 + XXYZ -0.0140 XYYZ 0.9224 YYYZ -0.3229 + XXZZ -99.1281 XYZZ 0.7978 YYZZ -72.6569 + XZZZ -2.1969 YZZZ 1.0270 ZZZZ -88.5808 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2731740 2.6788675 6.2360291 -1.2821991 -6.5622080 -7.3630369 + 2 6.8250603 0.7113267 -5.3524220 1.4446264 5.1624209 -12.4698086 + 3 -0.8989491 3.9007657 -0.5927057 -4.4884507 0.9191207 1.9447103 + 7 8 9 10 11 12 + 1 2.1462438 0.5805037 -0.4629941 0.0585780 1.0111724 2.2115415 + 2 0.8426598 0.8565730 2.1733622 0.0631233 -0.5865818 -0.3001628 + 3 0.6096209 -2.0996834 0.6314967 2.6197307 -2.0467682 0.8616521 + 13 14 15 16 17 + 1 0.0570122 -0.1032191 -0.8886851 -0.2679893 -2.3227905 + 2 -2.2657478 0.0509799 0.5870401 2.2115280 0.0460224 + 3 0.5062723 -2.6512934 2.1312865 -0.6359508 -0.7108546 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2731740 2.6788675 6.2360291 -1.2821991 -6.5622080 -7.3630369 + 2 6.8250603 0.7113267 -5.3524220 1.4446264 5.1624209 -12.4698086 + 3 -0.8989491 3.9007657 -0.5927057 -4.4884507 0.9191207 1.9447103 + 7 8 9 10 11 12 + 1 2.1462438 0.5805037 -0.4629941 0.0585780 1.0111724 2.2115415 + 2 0.8426598 0.8565730 2.1733622 0.0631233 -0.5865818 -0.3001628 + 3 0.6096209 -2.0996834 0.6314967 2.6197307 -2.0467682 0.8616521 + 13 14 15 16 17 + 1 0.0570122 -0.1032191 -0.8886851 -0.2679893 -2.3227905 + 2 -2.2657478 0.0509799 0.5870401 2.2115280 0.0460224 + 3 0.5062723 -2.6512934 2.1312865 -0.6359508 -0.7108546 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5530793 -7.2315247 -9.4665329 3.3395382 10.5920686 14.7149308 + 2 -8.9572556 -1.8790090 6.5608673 -4.6077935 -6.9968081 24.6630290 + 3 0.3458893 -4.8166088 0.9126265 6.1811490 -1.0679569 -4.0756398 + 7 8 9 10 11 12 + 1 -6.3792434 -1.0838409 2.3192014 0.5016039 -2.4410672 -6.3171944 + 2 -1.8841073 -2.0340262 -6.0419095 0.0055920 1.4089943 0.4135082 + 3 -1.8516649 6.2281188 -1.8147718 -8.0196165 6.0856981 -2.5710781 + 13 14 15 16 17 + 1 0.7929025 -0.1441257 1.8284647 -0.2596417 6.7875401 + 2 6.6179889 -0.0846964 -1.2738233 -6.4075132 0.4969625 + 3 -1.4721322 8.1690333 -6.4188249 1.8951970 2.2905818 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976678 0.1253818 -0.2278583 0.1559136 0.1742017 -0.3075699 + 2 -0.3587246 0.0674197 0.2955561 0.4398068 -0.2195532 -0.6476124 + 3 0.1007783 -0.1402223 0.0156070 0.0370895 -0.0426626 0.2152340 + 7 8 9 10 11 12 + 1 0.4692952 0.0135100 -0.2634962 -0.0758919 0.0928255 0.4380102 + 2 0.0588607 0.0552612 0.3822022 -0.0103968 -0.0281269 0.0406767 + 3 0.1597436 -0.4642544 0.1497058 0.4589986 -0.4570619 0.2132417 + 13 14 15 16 17 + 1 -0.1748745 0.0485923 -0.0375965 0.1331993 -0.4659745 + 2 -0.4430879 0.0139937 0.0247578 0.4443835 -0.1154165 + 3 0.1167873 -0.4959093 0.4809216 -0.1550126 -0.1929843 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3610265 4.4538395 3.4146180 -2.2115769 -4.1680201 -7.0784006 + 2 2.4236688 1.1096348 -1.4467870 2.7666891 2.0084721 -11.6160488 + 3 0.4727142 1.0198723 -0.3316306 -1.7037606 0.1811955 1.9389961 + 7 8 9 10 11 12 + 1 3.8454714 0.4926985 -1.6378765 -0.4981822 1.3543087 3.7445692 + 2 0.9936006 1.1334272 3.5537333 -0.0602115 -0.8008755 -0.1477518 + 3 1.1098017 -3.7447907 1.0592873 5.0286530 -3.6613682 1.5331667 + 13 14 15 16 17 + 1 -0.7046700 0.2063004 -0.9098159 0.4163115 -4.0806015 + 2 -3.9873864 0.0209699 0.6672609 3.8285690 -0.4469646 + 3 0.8690988 -5.1102979 3.8901973 -1.1308228 -1.4203122 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3610265 4.4538395 3.4146180 -2.2115769 -4.1680201 -7.0784006 + 2 2.4236688 1.1096348 -1.4467870 2.7666891 2.0084721 -11.6160488 + 3 0.4727142 1.0198723 -0.3316306 -1.7037606 0.1811955 1.9389961 + 7 8 9 10 11 12 + 1 3.8454714 0.4926985 -1.6378765 -0.4981822 1.3543087 3.7445692 + 2 0.9936006 1.1334272 3.5537333 -0.0602115 -0.8008755 -0.1477518 + 3 1.1098017 -3.7447907 1.0592873 5.0286530 -3.6613682 1.5331667 + 13 14 15 16 17 + 1 -0.7046700 0.2063004 -0.9098159 0.4163115 -4.0806015 + 2 -3.9873864 0.0209699 0.6672609 3.8285690 -0.4469646 + 3 0.8690988 -5.1102979 3.8901973 -1.1308228 -1.4203122 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165548 -0.0264923 0.0438263 -0.0017106 -0.0360596 0.0340713 + 2 0.0672816 -0.0094013 -0.0572155 -0.0432779 0.0453705 0.0704568 + 3 -0.0203827 0.0361170 -0.0039357 -0.0259388 0.0102571 -0.0233204 + 7 8 9 10 11 12 + 1 -0.0817579 -0.0028652 0.0451637 0.0138501 -0.0173408 -0.0769405 + 2 -0.0110314 -0.0112372 -0.0673896 0.0018724 0.0066028 -0.0062852 + 3 -0.0274939 0.0805958 -0.0257065 -0.0877442 0.0795622 -0.0369414 + 13 14 15 16 17 + 1 0.0296149 -0.0075199 0.0076501 -0.0218852 0.0818407 + 2 0.0782252 -0.0012348 -0.0051962 -0.0769579 0.0194178 + 3 -0.0200650 0.0883957 -0.0835651 0.0265921 0.0335739 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000081 0.0000718 0.0000823 -0.0000348 -0.0000175 -0.0000054 + 2 0.0000305 -0.0000291 -0.0000012 0.0000509 -0.0000979 0.0000160 + 3 0.0000500 -0.0000760 -0.0000385 0.0000884 -0.0000463 -0.0000199 + 7 8 9 10 11 12 + 1 0.0000091 0.0000062 -0.0000016 -0.0000422 -0.0001014 -0.0000140 + 2 -0.0000177 -0.0000020 -0.0000013 -0.0000206 0.0000129 -0.0000150 + 3 0.0000075 -0.0000140 0.0000116 0.0000216 0.0000621 0.0000410 + 13 14 15 16 17 + 1 -0.0000149 0.0000280 0.0000174 -0.0000054 0.0000143 + 2 -0.0000081 0.0000122 0.0000393 0.0000094 0.0000216 + 3 -0.0000389 -0.0000715 0.0000154 0.0000029 0.0000046 + Max gradient component = 1.014E-04 + RMS gradient = 3.924E-05 + Gradient time: CPU 73.67 s wall 73.66 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0876195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3941045951 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021891069 3.44E-06 + 2 -272.2021815857 4.69E-07 + 3 -272.2021815901 2.16E-07 + 4 -272.2021815905 8.42E-08 + 5 -272.2021815901 3.31E-08 + 6 -272.2021815908 8.93E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 407.57 s wall 409.94 s + SCF energy in the final basis set = -272.2021815908 + Total energy in the final basis set = -272.2021815908 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.609 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.576 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.640 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680367 -0.004108 + 2 C -0.090081 0.030011 + 3 C -0.636525 0.005514 + 4 C -0.274204 -0.056278 + 5 C -0.664219 0.077192 + 6 O -0.117592 0.890899 + 7 H 0.206775 0.001980 + 8 H 0.225380 0.000003 + 9 H 0.190128 -0.000585 + 10 H 0.277757 0.001827 + 11 H 0.206139 -0.000022 + 12 H 0.197454 -0.001246 + 13 H 0.208350 0.001327 + 14 H 0.300233 0.037389 + 15 H 0.225611 -0.003854 + 16 H 0.206789 0.020669 + 17 H 0.218373 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7347 Y -2.0355 Z 0.2737 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1470 XY -3.4484 YY -42.8266 + XZ 0.4712 YZ 0.4446 ZZ -39.4128 + Octopole Moments (Debye-Ang^2) + XXX 5.7405 XXY -3.6722 XYY -2.2108 + YYY 0.1934 XXZ -1.1704 XYZ 0.1706 + YYZ 0.0437 XZZ 1.8592 YZZ 1.0301 + ZZZ 0.2020 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2186 XXXY 1.3631 XXYY -150.5061 + XYYY -4.1030 YYYY -334.3699 XXXZ 6.9258 + XXYZ -0.0159 XYYZ 0.9163 YYYZ -0.3169 + XXZZ -99.1263 XYZZ 0.7961 YYZZ -72.6554 + XZZZ -2.1987 YZZZ 1.0277 ZZZZ -88.5781 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732874 2.6790334 6.2371931 -1.2822431 -6.5622071 -7.3631545 + 2 6.8249865 0.7114878 -5.3511547 1.4447499 5.1624546 -12.4697623 + 3 -0.8990119 3.9007627 -0.5921290 -4.4884121 0.9191278 1.9447792 + 7 8 9 10 11 12 + 1 2.1462490 0.5805262 -0.4629864 0.0585870 1.0098314 2.2115572 + 2 0.8426424 0.8565527 2.1733595 0.0631335 -0.5881699 -0.3001185 + 3 0.6096060 -2.0996824 0.6314934 2.6197319 -2.0474084 0.8615829 + 13 14 15 16 17 + 1 0.0570172 -0.1032277 -0.8886845 -0.2679867 -2.3227919 + 2 -2.2657687 0.0510057 0.5870438 2.2115316 0.0460262 + 3 0.5063733 -2.6512967 2.1312878 -0.6359507 -0.7108539 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732874 2.6790334 6.2371931 -1.2822431 -6.5622071 -7.3631545 + 2 6.8249865 0.7114878 -5.3511547 1.4447499 5.1624546 -12.4697623 + 3 -0.8990119 3.9007627 -0.5921290 -4.4884121 0.9191278 1.9447792 + 7 8 9 10 11 12 + 1 2.1462490 0.5805262 -0.4629864 0.0585870 1.0098314 2.2115572 + 2 0.8426424 0.8565527 2.1733595 0.0631335 -0.5881699 -0.3001185 + 3 0.6096060 -2.0996824 0.6314934 2.6197319 -2.0474084 0.8615829 + 13 14 15 16 17 + 1 0.0570172 -0.1032277 -0.8886845 -0.2679867 -2.3227919 + 2 -2.2657687 0.0510057 0.5870438 2.2115316 0.0460262 + 3 0.5063733 -2.6512967 2.1312878 -0.6359507 -0.7108539 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5517533 -7.2329666 -9.4759705 3.3407549 10.5918680 14.7150522 + 2 -8.9563135 -1.8795825 6.5511533 -4.6071061 -6.9965340 24.6628917 + 3 0.3464022 -4.8162964 0.9098265 6.1812589 -1.0681860 -4.0757481 + 7 8 9 10 11 12 + 1 -6.3792671 -1.0838643 2.3192584 0.5015451 -2.4317722 -6.3171398 + 2 -1.8840951 -2.0343062 -6.0418355 0.0055076 1.4184515 0.4130825 + 3 -1.8518266 6.2281144 -1.8146376 -8.0196718 6.0874097 -2.5737313 + 13 14 15 16 17 + 1 0.7922263 -0.1443167 1.8284752 -0.2596712 6.7875417 + 2 6.6176697 -0.0845973 -1.2738329 -6.4075007 0.4969474 + 3 -1.4687864 8.1689166 -6.4188106 1.8952046 2.2905619 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977697 0.1254726 -0.2272146 0.1558376 0.1742142 -0.3075607 + 2 -0.3587821 0.0674193 0.2962800 0.4397570 -0.2195804 -0.6476123 + 3 0.1007382 -0.1402425 0.0158266 0.0370808 -0.0426504 0.2152355 + 7 8 9 10 11 12 + 1 0.4692984 0.0135083 -0.2635005 -0.0758869 0.0921492 0.4380377 + 2 0.0588665 0.0552800 0.3821979 -0.0103938 -0.0288094 0.0407084 + 3 0.1597586 -0.4642492 0.1496981 0.4589992 -0.4572066 0.2134178 + 13 14 15 16 17 + 1 -0.1748173 0.0486036 -0.0375984 0.1332021 -0.4659756 + 2 -0.4430428 0.0139844 0.0247586 0.4443846 -0.1154160 + 3 0.1165728 -0.4959033 0.4809223 -0.1550142 -0.1929835 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3596681 4.4550413 3.4222883 -2.2126901 -4.1678305 -7.0784125 + 2 2.4228481 1.1100486 -1.4390057 2.7659154 2.0081870 -11.6159570 + 3 0.4722949 1.0195726 -0.3295108 -1.7038991 0.1814076 1.9390333 + 7 8 9 10 11 12 + 1 3.8454867 0.4927018 -1.6379382 -0.4981349 1.3469896 3.7444836 + 2 0.9936003 1.1337127 3.5536658 -0.0601396 -0.8081151 -0.1473967 + 3 1.1099659 -3.7447923 1.0591628 5.0287065 -3.6624022 1.5356966 + 13 14 15 16 17 + 1 -0.7040545 0.2064912 -0.9098250 0.4163359 -4.0806006 + 2 -3.9870803 0.0208529 0.6672659 3.8285515 -0.4469536 + 3 0.8658887 -5.1101826 3.8901807 -1.1308291 -1.4202934 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3596681 4.4550413 3.4222883 -2.2126901 -4.1678305 -7.0784125 + 2 2.4228481 1.1100486 -1.4390057 2.7659154 2.0081870 -11.6159570 + 3 0.4722949 1.0195726 -0.3295108 -1.7038991 0.1814076 1.9390333 + 7 8 9 10 11 12 + 1 3.8454867 0.4927018 -1.6379382 -0.4981349 1.3469896 3.7444836 + 2 0.9936003 1.1337127 3.5536658 -0.0601396 -0.8081151 -0.1473967 + 3 1.1099659 -3.7447923 1.0591628 5.0287065 -3.6624022 1.5356966 + 13 14 15 16 17 + 1 -0.7040545 0.2064912 -0.9098250 0.4163359 -4.0806006 + 2 -3.9870803 0.0208529 0.6672659 3.8285515 -0.4469536 + 3 0.8658887 -5.1101826 3.8901807 -1.1308291 -1.4202934 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165758 -0.0265092 0.0436874 -0.0016940 -0.0360622 0.0340698 + 2 0.0672930 -0.0094040 -0.0573614 -0.0432658 0.0453752 0.0704561 + 3 -0.0203757 0.0361194 -0.0039795 -0.0259363 0.0102543 -0.0233203 + 7 8 9 10 11 12 + 1 -0.0817583 -0.0028651 0.0451646 0.0138497 -0.0172036 -0.0769406 + 2 -0.0110317 -0.0112409 -0.0673888 0.0018715 0.0067398 -0.0062920 + 3 -0.0274968 0.0805961 -0.0257048 -0.0877447 0.0795900 -0.0369847 + 13 14 15 16 17 + 1 0.0296026 -0.0075224 0.0076503 -0.0218855 0.0818407 + 2 0.0782183 -0.0012331 -0.0051963 -0.0769577 0.0194177 + 3 -0.0200118 0.0883938 -0.0835648 0.0265922 0.0335737 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000084 0.0000714 -0.0000163 -0.0000348 -0.0000177 -0.0000058 + 2 0.0000319 -0.0000308 -0.0000885 0.0000504 -0.0000975 0.0000162 + 3 0.0000476 -0.0000841 0.0000339 0.0000921 -0.0000467 -0.0000203 + 7 8 9 10 11 12 + 1 0.0000087 0.0000069 -0.0000021 -0.0000399 -0.0000056 -0.0000020 + 2 -0.0000175 -0.0000018 -0.0000011 -0.0000208 0.0000969 -0.0000163 + 3 0.0000071 -0.0000135 0.0000119 0.0000211 -0.0000175 -0.0000187 + 13 14 15 16 17 + 1 -0.0000256 0.0000280 0.0000175 -0.0000054 0.0000143 + 2 -0.0000038 0.0000126 0.0000391 0.0000094 0.0000216 + 3 0.0000366 -0.0000723 0.0000153 0.0000029 0.0000046 + Max gradient component = 9.752E-05 + RMS gradient = 3.845E-05 + Gradient time: CPU 73.87 s wall 73.94 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0856195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3963225807 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022296874 4.64E-06 + 2 -272.2021816084 6.94E-07 + 3 -272.2021816151 5.02E-07 + 4 -272.2021816184 1.16E-07 + 5 -272.2021816188 5.01E-08 + 6 -272.2021816184 1.58E-08 + 7 -272.2021816205 3.01E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 481.36 s wall 486.16 s + SCF energy in the final basis set = -272.2021816205 + Total energy in the final basis set = -272.2021816205 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.407 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.596 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680190 -0.004108 + 2 C -0.091083 0.030016 + 3 C -0.635489 0.005506 + 4 C -0.273967 -0.056275 + 5 C -0.664302 0.077185 + 6 O -0.117601 0.890903 + 7 H 0.206776 0.001980 + 8 H 0.225402 0.000002 + 9 H 0.190159 -0.000585 + 10 H 0.277670 0.001828 + 11 H 0.205898 -0.000023 + 12 H 0.197582 -0.001246 + 13 H 0.208157 0.001326 + 14 H 0.300213 0.037391 + 15 H 0.225612 -0.003853 + 16 H 0.206783 0.020670 + 17 H 0.218379 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7347 Y -2.0360 Z 0.2733 + Tot 2.1817 + Quadrupole Moments (Debye-Ang) + XX -40.1469 XY -3.4469 YY -42.8274 + XZ 0.4719 YZ 0.4415 ZZ -39.4133 + Octopole Moments (Debye-Ang^2) + XXX 5.7407 XXY -3.6736 XYY -2.2076 + YYY 0.1968 XXZ -1.1714 XYZ 0.1757 + YYZ 0.0360 XZZ 1.8593 YZZ 1.0300 + ZZZ 0.2016 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2188 XXXY 1.3605 XXYY -150.5097 + XYYY -4.1066 YYYY -334.3448 XXXZ 6.9271 + XXYZ -0.0229 XYYZ 0.9289 YYYZ -0.3259 + XXZZ -99.1265 XYZZ 0.7970 YYZZ -72.6564 + XZZZ -2.1974 YZZZ 1.0273 ZZZZ -88.5810 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732010 2.6787610 6.2371799 -1.2823826 -6.5622585 -7.3631228 + 2 6.8252206 0.7114376 -5.3536761 1.4446423 5.1624385 -12.4698865 + 3 -0.8988507 3.9011108 -0.5920499 -4.4883683 0.9191451 1.9447671 + 7 8 9 10 11 12 + 1 2.1462576 0.5805086 -0.4629944 0.0585779 1.0103755 2.2115669 + 2 0.8426687 0.8566110 2.1733729 0.0631223 -0.5855374 -0.3002169 + 3 0.6096312 -2.0996849 0.6315033 2.6197497 -2.0479939 0.8616026 + 13 14 15 16 17 + 1 0.0570719 -0.1032602 -0.8886896 -0.2679958 -2.3227965 + 2 -2.2657816 0.0509866 0.5870414 2.2115335 0.0460231 + 3 0.5062496 -2.6513010 2.1312910 -0.6359484 -0.7108532 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732010 2.6787610 6.2371799 -1.2823826 -6.5622585 -7.3631228 + 2 6.8252206 0.7114376 -5.3536761 1.4446423 5.1624385 -12.4698865 + 3 -0.8988507 3.9011108 -0.5920499 -4.4883683 0.9191451 1.9447671 + 7 8 9 10 11 12 + 1 2.1462576 0.5805086 -0.4629944 0.0585779 1.0103755 2.2115669 + 2 0.8426687 0.8566110 2.1733729 0.0631223 -0.5855374 -0.3002169 + 3 0.6096312 -2.0996849 0.6315033 2.6197497 -2.0479939 0.8616026 + 13 14 15 16 17 + 1 0.0570719 -0.1032602 -0.8886896 -0.2679958 -2.3227965 + 2 -2.2657816 0.0509866 0.5870414 2.2115335 0.0460231 + 3 0.5062496 -2.6513010 2.1312910 -0.6359484 -0.7108532 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5529423 -7.2301615 -9.4736960 3.3378721 10.5926906 14.7151150 + 2 -8.9567223 -1.8817249 6.5685124 -4.6064546 -6.9974351 24.6632311 + 3 0.3473614 -4.8182848 0.9104582 6.1831789 -1.0679241 -4.0756925 + 7 8 9 10 11 12 + 1 -6.3793575 -1.0838991 2.3191766 0.5011379 -2.4339921 -6.3171534 + 2 -1.8841892 -2.0340174 -6.0420286 0.0060850 1.4017579 0.4136727 + 3 -1.8517804 6.2280691 -1.8147097 -8.0194097 6.0887503 -2.5727114 + 13 14 15 16 17 + 1 0.7928168 -0.1440311 1.8284761 -0.2596495 6.7875974 + 2 6.6182121 -0.0845012 -1.2738333 -6.4075207 0.4969562 + 3 -1.4731161 8.1689493 -6.4188756 1.8951595 2.2905773 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976695 0.1252611 -0.2272309 0.1559803 0.1741611 -0.3075679 + 2 -0.3587354 0.0676424 0.2948911 0.4397204 -0.2195160 -0.6476174 + 3 0.1006487 -0.1400441 0.0157993 0.0369171 -0.0426675 0.2152314 + 7 8 9 10 11 12 + 1 0.4692975 0.0135137 -0.2634959 -0.0758596 0.0922437 0.4380268 + 2 0.0588625 0.0552529 0.3822111 -0.0104300 -0.0275432 0.0406726 + 3 0.1597495 -0.4642471 0.1497013 0.4589702 -0.4572785 0.2133457 + 13 14 15 16 17 + 1 -0.1748801 0.0485927 -0.0375970 0.1332001 -0.4659762 + 2 -0.4431161 0.0139786 0.0247584 0.4443837 -0.1154156 + 3 0.1168454 -0.4959016 0.4809237 -0.1550106 -0.1929829 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3608627 4.4526687 3.4200196 -2.2097642 -4.1685583 -7.0785015 + 2 2.4229712 1.1120566 -1.4525463 2.7654003 2.0090528 -11.6161690 + 3 0.4712529 1.0211268 -0.3302140 -1.7057239 0.1811418 1.9389931 + 7 8 9 10 11 12 + 1 3.8455705 0.4927493 -1.6378514 -0.4977522 1.3486024 3.7444947 + 2 0.9936728 1.1333889 3.5538333 -0.0606648 -0.7952470 -0.1478575 + 3 1.1099020 -3.7447477 1.0592214 5.0284552 -3.6630956 1.5347273 + 13 14 15 16 17 + 1 -0.7046369 0.2062451 -0.9098220 0.4163251 -4.0806517 + 2 -3.9875518 0.0207803 0.6672690 3.8285708 -0.4469598 + 3 0.8700339 -5.1102146 3.8902412 -1.1307891 -1.4203107 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3608627 4.4526687 3.4200196 -2.2097642 -4.1685583 -7.0785015 + 2 2.4229712 1.1120566 -1.4525463 2.7654003 2.0090528 -11.6161690 + 3 0.4712529 1.0211268 -0.3302140 -1.7057239 0.1811418 1.9389931 + 7 8 9 10 11 12 + 1 3.8455705 0.4927493 -1.6378514 -0.4977522 1.3486024 3.7444947 + 2 0.9936728 1.1333889 3.5538333 -0.0606648 -0.7952470 -0.1478575 + 3 1.1099020 -3.7447477 1.0592214 5.0284552 -3.6630956 1.5347273 + 13 14 15 16 17 + 1 -0.7046369 0.2062451 -0.9098220 0.4163251 -4.0806517 + 2 -3.9875518 0.0207803 0.6672690 3.8285708 -0.4469598 + 3 0.8700339 -5.1102146 3.8902412 -1.1307891 -1.4203107 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165575 -0.0264743 0.0437133 -0.0017355 -0.0360524 0.0340715 + 2 0.0672908 -0.0094376 -0.0570969 -0.0432596 0.0453623 0.0704572 + 3 -0.0203607 0.0361042 -0.0039611 -0.0259104 0.0102582 -0.0233197 + 7 8 9 10 11 12 + 1 -0.0817588 -0.0028659 0.0451633 0.0138435 -0.0172240 -0.0769399 + 2 -0.0110322 -0.0112366 -0.0673909 0.0018795 0.0064876 -0.0062833 + 3 -0.0274952 0.0805945 -0.0257056 -0.0877407 0.0795925 -0.0369683 + 13 14 15 16 17 + 1 0.0296145 -0.0075190 0.0076503 -0.0218854 0.0818413 + 2 0.0782284 -0.0012322 -0.0051964 -0.0769578 0.0194177 + 3 -0.0200810 0.0883937 -0.0835656 0.0265916 0.0335737 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000094 0.0000551 -0.0000141 -0.0000301 -0.0000174 -0.0000056 + 2 0.0000250 -0.0000260 0.0000842 0.0000489 -0.0000975 0.0000155 + 3 0.0000516 0.0000130 0.0000325 0.0000933 -0.0000465 -0.0000207 + 7 8 9 10 11 12 + 1 0.0000094 0.0000067 -0.0000018 -0.0000525 0.0000054 -0.0000049 + 2 -0.0000174 -0.0000013 -0.0000021 -0.0000079 -0.0000821 -0.0000124 + 3 0.0000071 -0.0000162 0.0000107 0.0000247 -0.0000251 -0.0000041 + 13 14 15 16 17 + 1 -0.0000137 0.0000276 0.0000178 -0.0000055 0.0000143 + 2 -0.0000090 0.0000121 0.0000391 0.0000094 0.0000216 + 3 -0.0000681 -0.0000742 0.0000148 0.0000029 0.0000043 + Max gradient component = 9.747E-05 + RMS gradient = 3.607E-05 + Gradient time: CPU 72.68 s wall 72.72 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1100798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3913474865 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2020487764 8.38E-06 + 2 -272.2021811400 1.40E-06 + 3 -272.2021811632 8.43E-07 + 4 -272.2021811720 1.60E-07 + 5 -272.2021811722 5.46E-08 + 6 -272.2021811716 1.89E-08 + 7 -272.2021811724 6.42E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 478.39 s wall 482.05 s + SCF energy in the final basis set = -272.2021811724 + Total energy in the final basis set = -272.2021811724 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.929 3.946 3.961 3.976 3.986 4.002 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.410 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.547 5.564 5.585 5.607 + 5.639 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.180 24.238 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.287 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.972 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.245 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.410 5.445 5.507 5.550 5.577 5.593 + 5.608 5.639 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680378 -0.004106 + 2 C -0.090917 0.030004 + 3 C -0.635122 0.005515 + 4 C -0.274033 -0.056278 + 5 C -0.664333 0.077191 + 6 O -0.117596 0.890901 + 7 H 0.206782 0.001980 + 8 H 0.225415 0.000002 + 9 H 0.190134 -0.000584 + 10 H 0.277724 0.001827 + 11 H 0.205529 -0.000023 + 12 H 0.197521 -0.001246 + 13 H 0.208267 0.001327 + 14 H 0.300231 0.037392 + 15 H 0.225609 -0.003854 + 16 H 0.206790 0.020669 + 17 H 0.218377 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7344 Y -2.0358 Z 0.2728 + Tot 2.1814 + Quadrupole Moments (Debye-Ang) + XX -40.1484 XY -3.4473 YY -42.8279 + XZ 0.4730 YZ 0.4422 ZZ -39.4136 + Octopole Moments (Debye-Ang^2) + XXX 5.7475 XXY -3.6747 XYY -2.2073 + YYY 0.1919 XXZ -1.1757 XYZ 0.1747 + YYZ 0.0369 XZZ 1.8604 YZZ 1.0293 + ZZZ 0.1973 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2412 XXXY 1.3693 XXYY -150.5130 + XYYY -4.0984 YYYY -334.3639 XXXZ 6.9446 + XXYZ -0.0250 XYYZ 0.9283 YYYZ -0.3302 + XXZZ -99.1317 XYZZ 0.7977 YYZZ -72.6603 + XZZZ -2.1898 YZZZ 1.0225 ZZZZ -88.5954 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732620 2.6790682 6.2378016 -1.2822524 -6.5622170 -7.3630757 + 2 6.8250229 0.7112889 -5.3524548 1.4446743 5.1624379 -12.4698184 + 3 -0.8988846 3.9008817 -0.5945032 -4.4883302 0.9191532 1.9448128 + 7 8 9 10 11 12 + 1 2.1462510 0.5805172 -0.4629887 0.0585925 1.0091716 2.2115028 + 2 0.8426429 0.8565830 2.1733612 0.0631190 -0.5865611 -0.3001775 + 3 0.6096222 -2.0996683 0.6315014 2.6197308 -2.0453200 0.8615231 + 13 14 15 16 17 + 1 0.0570837 -0.1032494 -0.8886842 -0.2679899 -2.3227932 + 2 -2.2657133 0.0509983 0.5870410 2.2115314 0.0460242 + 3 0.5062726 -2.6512836 2.1312902 -0.6359467 -0.7108514 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732620 2.6790682 6.2378016 -1.2822524 -6.5622170 -7.3630757 + 2 6.8250229 0.7112889 -5.3524548 1.4446743 5.1624379 -12.4698184 + 3 -0.8988846 3.9008817 -0.5945032 -4.4883302 0.9191532 1.9448128 + 7 8 9 10 11 12 + 1 2.1462510 0.5805172 -0.4629887 0.0585925 1.0091716 2.2115028 + 2 0.8426429 0.8565830 2.1733612 0.0631190 -0.5865611 -0.3001775 + 3 0.6096222 -2.0996683 0.6315014 2.6197308 -2.0453200 0.8615231 + 13 14 15 16 17 + 1 0.0570837 -0.1032494 -0.8886842 -0.2679899 -2.3227932 + 2 -2.2657133 0.0509983 0.5870410 2.2115314 0.0460242 + 3 0.5062726 -2.6512836 2.1312902 -0.6359467 -0.7108514 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5519724 -7.2316516 -9.4786838 3.3391682 10.5928140 14.7149943 + 2 -8.9572936 -1.8801488 6.5614621 -4.6066247 -6.9972305 24.6630531 + 3 0.3471389 -4.8202463 0.9165682 6.1828986 -1.0682343 -4.0757436 + 7 8 9 10 11 12 + 1 -6.3793221 -1.0839389 2.3192588 0.5013412 -2.4299800 -6.3171220 + 2 -1.8840771 -2.0340133 -6.0420393 0.0057782 1.4086115 0.4132453 + 3 -1.8518359 6.2280597 -1.8146896 -8.0195104 6.0865762 -2.5747366 + 13 14 15 16 17 + 1 0.7928628 -0.1441318 1.8284587 -0.2596724 6.7875767 + 2 6.6181420 -0.0844709 -1.2738405 -6.4074957 0.4969422 + 3 -1.4720110 8.1688710 -6.4188459 1.8951682 2.2905728 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977472 0.1253586 -0.2268420 0.1558452 0.1741569 -0.3075657 + 2 -0.3586537 0.0674999 0.2954015 0.4397555 -0.2195350 -0.6476152 + 3 0.1006653 -0.1398905 0.0151526 0.0369425 -0.0426500 0.2152283 + 7 8 9 10 11 12 + 1 0.4692978 0.0135152 -0.2635014 -0.0758751 0.0919855 0.4380271 + 2 0.0588594 0.0552564 0.3822129 -0.0104074 -0.0280942 0.0407058 + 3 0.1597555 -0.4642444 0.1497015 0.4589809 -0.4569833 0.2135068 + 13 14 15 16 17 + 1 -0.1748802 0.0485968 -0.0375964 0.1332018 -0.4659770 + 2 -0.4430887 0.0139754 0.0247589 0.4443834 -0.1154149 + 3 0.1168032 -0.4958965 0.4809232 -0.1550119 -0.1929835 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3598933 4.4537799 3.4241439 -2.2110826 -4.1687216 -7.0784288 + 2 2.4236763 1.1107491 -1.4472075 2.7655065 2.0088649 -11.6160600 + 3 0.4714948 1.0231340 -0.3338671 -1.7055038 0.1814305 1.9390008 + 7 8 9 10 11 12 + 1 3.8455412 0.4927795 -1.6379354 -0.4979501 1.3459144 3.7445367 + 2 0.9935886 1.1334081 3.5538549 -0.0603816 -0.8005435 -0.1474970 + 3 1.1099614 -3.7447566 1.0592041 5.0285659 -3.6632583 1.5366734 + 13 14 15 16 17 + 1 -0.7047001 0.2063336 -0.9098111 0.4163406 -4.0806333 + 2 -3.9875765 0.0207410 0.6672764 3.8285479 -0.4469475 + 3 0.8689707 -5.1101568 3.8902127 -1.1307985 -1.4203072 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3598933 4.4537799 3.4241439 -2.2110826 -4.1687216 -7.0784288 + 2 2.4236763 1.1107491 -1.4472075 2.7655065 2.0088649 -11.6160600 + 3 0.4714948 1.0231340 -0.3338671 -1.7055038 0.1814305 1.9390008 + 7 8 9 10 11 12 + 1 3.8455412 0.4927795 -1.6379354 -0.4979501 1.3459144 3.7445367 + 2 0.9935886 1.1334081 3.5538549 -0.0603816 -0.8005435 -0.1474970 + 3 1.1099614 -3.7447566 1.0592041 5.0285659 -3.6632583 1.5366734 + 13 14 15 16 17 + 1 -0.7047001 0.2063336 -0.9098111 0.4163406 -4.0806333 + 2 -3.9875765 0.0207410 0.6672764 3.8285479 -0.4469475 + 3 0.8689707 -5.1101568 3.8902127 -1.1307985 -1.4203072 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165729 -0.0264883 0.0436362 -0.0017124 -0.0360499 0.0340712 + 2 0.0672774 -0.0094182 -0.0572026 -0.0432625 0.0453654 0.0704568 + 3 -0.0203634 0.0360688 -0.0038566 -0.0259132 0.0102545 -0.0233191 + 7 8 9 10 11 12 + 1 -0.0817588 -0.0028663 0.0451647 0.0138469 -0.0171746 -0.0769426 + 2 -0.0110314 -0.0112375 -0.0673915 0.0018749 0.0065986 -0.0062901 + 3 -0.0274964 0.0805949 -0.0257054 -0.0877422 0.0795531 -0.0370036 + 13 14 15 16 17 + 1 0.0296151 -0.0075197 0.0076501 -0.0218856 0.0818412 + 2 0.0782291 -0.0012317 -0.0051965 -0.0769576 0.0194175 + 3 -0.0200649 0.0883930 -0.0835652 0.0265918 0.0335738 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000086 0.0000669 0.0000559 -0.0000340 -0.0000176 -0.0000047 + 2 0.0000293 -0.0000291 -0.0000013 0.0000491 -0.0000973 0.0000163 + 3 0.0000510 -0.0000523 -0.0005061 0.0000939 -0.0000459 -0.0000207 + 7 8 9 10 11 12 + 1 0.0000091 0.0000066 -0.0000020 -0.0000445 -0.0000832 0.0000020 + 2 -0.0000176 -0.0000033 -0.0000017 -0.0000168 0.0000112 -0.0000136 + 3 0.0000068 -0.0000146 0.0000120 0.0000250 0.0005677 -0.0000369 + 13 14 15 16 17 + 1 -0.0000188 0.0000296 0.0000172 -0.0000054 0.0000144 + 2 -0.0000074 0.0000121 0.0000393 0.0000094 0.0000215 + 3 -0.0000294 -0.0000728 0.0000150 0.0000029 0.0000045 + Max gradient component = 5.677E-04 + RMS gradient = 1.121E-04 + Gradient time: CPU 72.50 s wall 72.57 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1080798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3990866851 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2024000813 1.61E-05 + 2 -272.2021809747 2.67E-06 + 3 -272.2021810590 1.56E-06 + 4 -272.2021810881 3.31E-07 + 5 -272.2021810896 1.21E-07 + 6 -272.2021810900 4.29E-08 + 7 -272.2021810894 1.29E-08 + 8 -272.2021810896 3.56E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 548.83 s wall 554.56 s + SCF energy in the final basis set = -272.2021810896 + Total energy in the final basis set = -272.2021810896 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.702 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.538 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.797 3.816 3.867 3.876 3.911 + 3.930 3.946 3.961 3.977 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.143 4.161 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.630 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.609 + 5.641 5.651 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.729 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.576 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.594 + 5.610 5.642 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.067 24.115 24.181 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680180 -0.004110 + 2 C -0.090247 0.030022 + 3 C -0.636894 0.005505 + 4 C -0.274138 -0.056276 + 5 C -0.664187 0.077186 + 6 O -0.117598 0.890902 + 7 H 0.206770 0.001980 + 8 H 0.225367 0.000003 + 9 H 0.190153 -0.000585 + 10 H 0.277702 0.001827 + 11 H 0.206509 -0.000022 + 12 H 0.197516 -0.001246 + 13 H 0.208241 0.001327 + 14 H 0.300216 0.037390 + 15 H 0.225615 -0.003854 + 16 H 0.206781 0.020670 + 17 H 0.218375 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7349 Y -2.0356 Z 0.2741 + Tot 2.1815 + Quadrupole Moments (Debye-Ang) + XX -40.1454 XY -3.4479 YY -42.8262 + XZ 0.4702 YZ 0.4439 ZZ -39.4125 + Octopole Moments (Debye-Ang^2) + XXX 5.7337 XXY -3.6711 XYY -2.2111 + YYY 0.1983 XXZ -1.1660 XYZ 0.1715 + YYZ 0.0428 XZZ 1.8581 YZZ 1.0308 + ZZZ 0.2064 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1962 XXXY 1.3542 XXYY -150.5029 + XYYY -4.1111 YYYY -334.3508 XXXZ 6.9082 + XXYZ -0.0138 XYYZ 0.9170 YYYZ -0.3125 + XXZZ -99.1211 XYZZ 0.7955 YYZZ -72.6515 + XZZZ -2.2063 YZZZ 1.0325 ZZZZ -88.5637 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732266 2.6787261 6.2365687 -1.2823734 -6.5622486 -7.3632016 + 2 6.8251841 0.7116370 -5.3523757 1.4447180 5.1624552 -12.4698305 + 3 -0.8989782 3.9009916 -0.5896660 -4.4884503 0.9191197 1.9447335 + 7 8 9 10 11 12 + 1 2.1462556 0.5805177 -0.4629921 0.0585723 1.0110380 2.2116215 + 2 0.8426681 0.8565805 2.1733711 0.0631368 -0.5871466 -0.3001579 + 3 0.6096150 -2.0996991 0.6314953 2.6197508 -2.0500916 0.8616626 + 13 14 15 16 17 + 1 0.0570054 -0.1032385 -0.8886900 -0.2679925 -2.3227953 + 2 -2.2658371 0.0509939 0.5870442 2.2115337 0.0460250 + 3 0.5063503 -2.6513141 2.1312886 -0.6359524 -0.7108557 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732266 2.6787261 6.2365687 -1.2823734 -6.5622486 -7.3632016 + 2 6.8251841 0.7116370 -5.3523757 1.4447180 5.1624552 -12.4698305 + 3 -0.8989782 3.9009916 -0.5896660 -4.4884503 0.9191197 1.9447335 + 7 8 9 10 11 12 + 1 2.1462556 0.5805177 -0.4629921 0.0585723 1.0110380 2.2116215 + 2 0.8426681 0.8565805 2.1733711 0.0631368 -0.5871466 -0.3001579 + 3 0.6096150 -2.0996991 0.6314953 2.6197508 -2.0500916 0.8616626 + 13 14 15 16 17 + 1 0.0570054 -0.1032385 -0.8886900 -0.2679925 -2.3227953 + 2 -2.2658371 0.0509939 0.5870442 2.2115337 0.0460250 + 3 0.5063503 -2.6513141 2.1312886 -0.6359524 -0.7108557 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5527197 -7.2314651 -9.4709779 3.3394585 10.5917396 14.7151694 + 2 -8.9557321 -1.8811728 6.5581971 -4.6069345 -6.9967347 24.6630685 + 3 0.3466242 -4.8143475 0.9037153 6.1815595 -1.0678854 -4.0757066 + 7 8 9 10 11 12 + 1 -6.3793028 -1.0838244 2.3191756 0.5013412 -2.4357941 -6.3171692 + 2 -1.8842069 -2.0343116 -6.0418254 0.0058144 1.4116054 0.4135117 + 3 -1.8517719 6.2281253 -1.8146582 -8.0195720 6.0895892 -2.5717038 + 13 14 15 16 17 + 1 0.7921799 -0.1442182 1.8284934 -0.2596486 6.7875624 + 2 6.6177396 -0.0846307 -1.2738252 -6.4075243 0.4969617 + 3 -1.4698895 8.1689966 -6.4188406 1.8951982 2.2905672 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976922 0.1253744 -0.2276039 0.1559729 0.1742186 -0.3075627 + 2 -0.3588648 0.0675630 0.2957704 0.4397217 -0.2195616 -0.6476144 + 3 0.1007217 -0.1403956 0.0164729 0.0370542 -0.0426672 0.2152390 + 7 8 9 10 11 12 + 1 0.4692982 0.0135068 -0.2634950 -0.0758713 0.0924081 0.4380372 + 2 0.0588697 0.0552766 0.3821962 -0.0104164 -0.0282590 0.0406751 + 3 0.1597527 -0.4642522 0.1496980 0.4589886 -0.4575013 0.2132563 + 13 14 15 16 17 + 1 -0.1748170 0.0485996 -0.0375991 0.1332004 -0.4659748 + 2 -0.4430704 0.0139877 0.0247581 0.4443849 -0.1154167 + 3 0.1166147 -0.4959087 0.4809228 -0.1550131 -0.1929829 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3606342 4.4539193 3.4181614 -2.2113716 -4.1676624 -7.0784817 + 2 2.4221338 1.1113689 -1.4443389 2.7658078 2.0083713 -11.6160648 + 3 0.4720535 1.0175777 -0.3258620 -1.7041382 0.1811277 1.9390346 + 7 8 9 10 11 12 + 1 3.8455162 0.4926714 -1.6378537 -0.4979365 1.3496849 3.7444396 + 2 0.9936844 1.1336947 3.5536447 -0.0604227 -0.8028252 -0.1477589 + 3 1.1099073 -3.7447847 1.0591806 5.0285966 -3.6622397 1.5337483 + 13 14 15 16 17 + 1 -0.7039908 0.2064048 -0.9098367 0.4163206 -4.0806189 + 2 -3.9870551 0.0208951 0.6672580 3.8285730 -0.4469661 + 3 0.8669502 -5.1102419 3.8902094 -1.1308219 -1.4202976 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3606342 4.4539193 3.4181614 -2.2113716 -4.1676624 -7.0784817 + 2 2.4221338 1.1113689 -1.4443389 2.7658078 2.0083713 -11.6160648 + 3 0.4720535 1.0175777 -0.3258620 -1.7041382 0.1811277 1.9390346 + 7 8 9 10 11 12 + 1 3.8455162 0.4926714 -1.6378537 -0.4979365 1.3496849 3.7444396 + 2 0.9936844 1.1336947 3.5536447 -0.0604227 -0.8028252 -0.1477589 + 3 1.1099073 -3.7447847 1.0591806 5.0285966 -3.6622397 1.5337483 + 13 14 15 16 17 + 1 -0.7039908 0.2064048 -0.9098367 0.4163206 -4.0806189 + 2 -3.9870551 0.0208951 0.6672580 3.8285730 -0.4469661 + 3 0.8669502 -5.1102419 3.8902094 -1.1308219 -1.4202976 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165606 -0.0264951 0.0437645 -0.0017171 -0.0360647 0.0340699 + 2 0.0673065 -0.0094236 -0.0572559 -0.0432628 0.0453721 0.0704565 + 3 -0.0203730 0.0361547 -0.0040843 -0.0259333 0.0102579 -0.0233210 + 7 8 9 10 11 12 + 1 -0.0817583 -0.0028647 0.0451633 0.0138464 -0.0172530 -0.0769379 + 2 -0.0110325 -0.0112401 -0.0673881 0.0018761 0.0066290 -0.0062851 + 3 -0.0274956 0.0805956 -0.0257050 -0.0877432 0.0796298 -0.0369495 + 13 14 15 16 17 + 1 0.0296020 -0.0075218 0.0076505 -0.0218854 0.0818408 + 2 0.0782177 -0.0012336 -0.0051962 -0.0769579 0.0194179 + 3 -0.0200278 0.0883945 -0.0835652 0.0265920 0.0335736 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000093 0.0000596 -0.0000872 -0.0000308 -0.0000175 -0.0000067 + 2 0.0000276 -0.0000277 -0.0000030 0.0000502 -0.0000977 0.0000153 + 3 0.0000483 -0.0000191 0.0005759 0.0000919 -0.0000474 -0.0000205 + 7 8 9 10 11 12 + 1 0.0000089 0.0000070 -0.0000018 -0.0000479 0.0000838 -0.0000089 + 2 -0.0000172 0.0000002 -0.0000016 -0.0000118 0.0000036 -0.0000151 + 3 0.0000074 -0.0000150 0.0000107 0.0000208 -0.0006136 0.0000140 + 13 14 15 16 17 + 1 -0.0000205 0.0000259 0.0000180 -0.0000054 0.0000142 + 2 -0.0000054 0.0000125 0.0000389 0.0000094 0.0000217 + 3 -0.0000022 -0.0000737 0.0000151 0.0000029 0.0000045 + Max gradient component = 6.136E-04 + RMS gradient = 1.228E-04 + Gradient time: CPU 73.38 s wall 73.35 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5837865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3993960534 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021975180 1.21E-05 + 2 -272.2021811696 1.89E-06 + 3 -272.2021812122 1.04E-06 + 4 -272.2021812251 2.03E-07 + 5 -272.2021812253 7.70E-08 + 6 -272.2021812252 3.02E-08 + 7 -272.2021812265 8.05E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 482.23 s wall 486.50 s + SCF energy in the final basis set = -272.2021812265 + Total energy in the final basis set = -272.2021812265 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.124 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.702 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.973 0.996 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.876 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.161 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.336 4.366 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.642 5.651 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.946 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.576 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.594 + 5.609 5.642 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.067 24.115 24.181 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680161 -0.004107 + 2 C -0.090626 0.030013 + 3 C -0.636300 0.005509 + 4 C -0.274106 -0.056277 + 5 C -0.664249 0.077189 + 6 O -0.117603 0.890902 + 7 H 0.206768 0.001980 + 8 H 0.225391 0.000002 + 9 H 0.190145 -0.000585 + 10 H 0.277720 0.001827 + 11 H 0.205963 -0.000022 + 12 H 0.197831 -0.001245 + 13 H 0.208246 0.001326 + 14 H 0.300213 0.037390 + 15 H 0.225608 -0.003854 + 16 H 0.206784 0.020669 + 17 H 0.218376 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7353 Y -2.0356 Z 0.2732 + Tot 2.1815 + Quadrupole Moments (Debye-Ang) + XX -40.1459 XY -3.4481 YY -42.8265 + XZ 0.4724 YZ 0.4427 ZZ -39.4119 + Octopole Moments (Debye-Ang^2) + XXX 5.7324 XXY -3.6709 XYY -2.2129 + YYY 0.1972 XXZ -1.1725 XYZ 0.1741 + YYZ 0.0392 XZZ 1.8551 YZZ 1.0316 + ZZZ 0.2005 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1777 XXXY 1.3542 XXYY -150.4964 + XYYY -4.1145 YYYY -334.3542 XXXZ 6.9311 + XXYZ -0.0214 XYYZ 0.9252 YYYZ -0.3229 + XXZZ -99.1146 XYZZ 0.7925 YYZZ -72.6540 + XZZZ -2.1928 YZZZ 1.0260 ZZZZ -88.5769 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732683 2.6786823 6.2354839 -1.2823809 -6.5622571 -7.3632124 + 2 6.8251996 0.7116638 -5.3527807 1.4447216 5.1624634 -12.4698368 + 3 -0.8989541 3.9009099 -0.5936310 -4.4884167 0.9191329 1.9447607 + 7 8 9 10 11 12 + 1 2.1462702 0.5805217 -0.4629893 0.0585634 1.0101243 2.2136531 + 2 0.8426620 0.8565894 2.1733731 0.0631458 -0.5868586 -0.3001019 + 3 0.6096181 -2.0996889 0.6314979 2.6197575 -2.0477621 0.8632978 + 13 14 15 16 17 + 1 0.0570032 -0.1032496 -0.8886908 -0.2679934 -2.3227969 + 2 -2.2658463 0.0509989 0.5870452 2.2115357 0.0460259 + 3 0.5062974 -2.6513053 2.1312904 -0.6359504 -0.7108542 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732683 2.6786823 6.2354839 -1.2823809 -6.5622571 -7.3632124 + 2 6.8251996 0.7116638 -5.3527807 1.4447216 5.1624634 -12.4698368 + 3 -0.8989541 3.9009099 -0.5936310 -4.4884167 0.9191329 1.9447607 + 7 8 9 10 11 12 + 1 2.1462702 0.5805217 -0.4629893 0.0585634 1.0101243 2.2136531 + 2 0.8426620 0.8565894 2.1733731 0.0631458 -0.5868586 -0.3001019 + 3 0.6096181 -2.0996889 0.6314979 2.6197575 -2.0477621 0.8632978 + 13 14 15 16 17 + 1 0.0570032 -0.1032496 -0.8886908 -0.2679934 -2.3227969 + 2 -2.2658463 0.0509989 0.5870452 2.2115357 0.0460259 + 3 0.5062974 -2.6513053 2.1312904 -0.6359504 -0.7108542 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5529557 -7.2324917 -9.4711210 3.3394949 10.5921868 14.7153136 + 2 -8.9555748 -1.8818201 6.5599762 -4.6066851 -6.9969396 24.6630995 + 3 0.3462857 -4.8176247 0.9153086 6.1824715 -1.0681232 -4.0757009 + 7 8 9 10 11 12 + 1 -6.3793168 -1.0838504 2.3191648 0.5013559 -2.4327401 -6.3185559 + 2 -1.8841813 -2.0342094 -6.0419136 0.0057621 1.4101820 0.4135399 + 3 -1.8518210 6.2281513 -1.8146477 -8.0196073 6.0881002 -2.5772603 + 13 14 15 16 17 + 1 0.7912546 -0.1441116 1.8284835 -0.2596591 6.7875480 + 2 6.6177322 -0.0845975 -1.2738413 -6.4075124 0.4969831 + 3 -1.4714613 8.1690072 -6.4188398 1.8951843 2.2905773 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976736 0.1255095 -0.2276964 0.1558911 0.1741960 -0.3075704 + 2 -0.3588710 0.0675749 0.2956042 0.4397344 -0.2195508 -0.6476158 + 3 0.1007379 -0.1401246 0.0153336 0.0369832 -0.0426529 0.2152330 + 7 8 9 10 11 12 + 1 0.4692970 0.0135071 -0.2634954 -0.0758717 0.0922102 0.4382197 + 2 0.0588657 0.0552719 0.3822031 -0.0104115 -0.0281797 0.0407329 + 3 0.1597560 -0.4642528 0.1496984 0.4589863 -0.4572241 0.2137500 + 13 14 15 16 17 + 1 -0.1747479 0.0485940 -0.0375976 0.1332011 -0.4659728 + 2 -0.4430658 0.0139841 0.0247585 0.4443829 -0.1154180 + 3 0.1167537 -0.4959035 0.4809212 -0.1550122 -0.1929831 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3608130 4.4548419 3.4190918 -2.2113266 -4.1680857 -7.0786077 + 2 2.4219628 1.1119783 -1.4456262 2.7655466 2.0085585 -11.6160871 + 3 0.4723571 1.0206783 -0.3332902 -1.7050199 0.1813401 1.9390065 + 7 8 9 10 11 12 + 1 3.8455179 0.4926931 -1.6378448 -0.4979396 1.3476275 3.7441403 + 2 0.9936693 1.1335859 3.5537250 -0.0603869 -0.8017494 -0.1478396 + 3 1.1099500 -3.7448202 1.0591680 5.0286298 -3.6627194 1.5374586 + 13 14 15 16 17 + 1 -0.7031350 0.2063153 -0.9098279 0.4163315 -4.0806051 + 2 -3.9870443 0.0208601 0.6672731 3.8285610 -0.4469870 + 3 0.8684387 -5.1102662 3.8902084 -1.1308107 -1.4203090 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3608130 4.4548419 3.4190918 -2.2113266 -4.1680857 -7.0786077 + 2 2.4219628 1.1119783 -1.4456262 2.7655466 2.0085585 -11.6160871 + 3 0.4723571 1.0206783 -0.3332902 -1.7050199 0.1813401 1.9390065 + 7 8 9 10 11 12 + 1 3.8455179 0.4926931 -1.6378448 -0.4979396 1.3476275 3.7441403 + 2 0.9936693 1.1335859 3.5537250 -0.0603869 -0.8017494 -0.1478396 + 3 1.1099500 -3.7448202 1.0591680 5.0286298 -3.6627194 1.5374586 + 13 14 15 16 17 + 1 -0.7031350 0.2063153 -0.9098279 0.4163315 -4.0806051 + 2 -3.9870443 0.0208601 0.6672731 3.8285610 -0.4469870 + 3 0.8684387 -5.1102662 3.8902084 -1.1308107 -1.4203090 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165583 -0.0265120 0.0437704 -0.0017132 -0.0360592 0.0340716 + 2 0.0673096 -0.0094312 -0.0572258 -0.0432611 0.0453697 0.0704567 + 3 -0.0203770 0.0361071 -0.0038846 -0.0259207 0.0102552 -0.0233199 + 7 8 9 10 11 12 + 1 -0.0817584 -0.0028648 0.0451633 0.0138463 -0.0172115 -0.0769629 + 2 -0.0110318 -0.0112393 -0.0673894 0.0018755 0.0066145 -0.0062953 + 3 -0.0274963 0.0805959 -0.0257048 -0.0877428 0.0795893 -0.0370422 + 13 14 15 16 17 + 1 0.0295868 -0.0075200 0.0076503 -0.0218855 0.0818405 + 2 0.0782168 -0.0012332 -0.0051964 -0.0769576 0.0194182 + 3 -0.0200542 0.0883944 -0.0835650 0.0265919 0.0335738 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000102 0.0000301 -0.0004713 -0.0000347 -0.0000192 -0.0000053 + 2 0.0000262 -0.0000343 -0.0000523 0.0000563 -0.0000990 0.0000166 + 3 0.0000497 -0.0000540 -0.0001636 0.0000975 -0.0000480 -0.0000205 + 7 8 9 10 11 12 + 1 0.0000099 0.0000068 -0.0000014 -0.0000457 0.0000105 0.0004943 + 2 -0.0000160 -0.0000015 -0.0000017 -0.0000150 0.0000088 0.0000360 + 3 0.0000068 -0.0000147 0.0000119 0.0000236 -0.0000160 0.0002039 + 13 14 15 16 17 + 1 -0.0000383 0.0000282 0.0000176 -0.0000054 0.0000137 + 2 -0.0000074 0.0000124 0.0000391 0.0000095 0.0000223 + 3 -0.0000258 -0.0000734 0.0000151 0.0000028 0.0000047 + Max gradient component = 4.943E-04 + RMS gradient = 1.075E-04 + Gradient time: CPU 72.19 s wall 72.13 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5857865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3910375584 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2019354754 1.46E-05 + 2 -272.2021811218 2.33E-06 + 3 -272.2021811895 1.40E-06 + 4 -272.2021812132 3.11E-07 + 5 -272.2021812141 7.94E-08 + 6 -272.2021812140 2.34E-08 + 7 -272.2021812139 9.82E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 483.31 s wall 487.22 s + SCF energy in the final basis set = -272.2021812139 + Total energy in the final basis set = -272.2021812139 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.227 0.241 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.369 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.544 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.929 3.946 3.961 3.976 3.986 4.002 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.547 5.564 5.585 5.608 + 5.639 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.180 24.238 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.129 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.641 3.670 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.245 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.643 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.639 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680397 -0.004108 + 2 C -0.090539 0.030014 + 3 C -0.635715 0.005511 + 4 C -0.274064 -0.056276 + 5 C -0.664272 0.077188 + 6 O -0.117590 0.890901 + 7 H 0.206783 0.001980 + 8 H 0.225391 0.000003 + 9 H 0.190143 -0.000585 + 10 H 0.277707 0.001828 + 11 H 0.206074 -0.000023 + 12 H 0.197206 -0.001246 + 13 H 0.208262 0.001327 + 14 H 0.300233 0.037390 + 15 H 0.225616 -0.003854 + 16 H 0.206788 0.020670 + 17 H 0.218376 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7341 Y -2.0358 Z 0.2738 + Tot 2.1814 + Quadrupole Moments (Debye-Ang) + XX -40.1480 XY -3.4472 YY -42.8275 + XZ 0.4708 YZ 0.4434 ZZ -39.4143 + Octopole Moments (Debye-Ang^2) + XXX 5.7488 XXY -3.6749 XYY -2.2055 + YYY 0.1929 XXZ -1.1692 XYZ 0.1722 + YYZ 0.0405 XZZ 1.8634 YZZ 1.0285 + ZZZ 0.2031 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2597 XXXY 1.3693 XXYY -150.5195 + XYYY -4.0951 YYYY -334.3605 XXXZ 6.9218 + XXYZ -0.0174 XYYZ 0.9201 YYYZ -0.3199 + XXZZ -99.1381 XYZZ 0.8006 YYZZ -72.6578 + XZZZ -2.2034 YZZZ 1.0290 ZZZZ -88.5822 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732203 2.6791120 6.2388858 -1.2822449 -6.5622085 -7.3630650 + 2 6.8250075 0.7112622 -5.3520511 1.4446707 5.1624297 -12.4698121 + 3 -0.8989086 3.9009635 -0.5905491 -4.4883638 0.9191400 1.9447856 + 7 8 9 10 11 12 + 1 2.1462364 0.5805131 -0.4629915 0.0586015 1.0100832 2.2094740 + 2 0.8426490 0.8565742 2.1733592 0.0631101 -0.5868489 -0.3002327 + 3 0.6096191 -2.0996785 0.6314987 2.6197241 -2.0476434 0.8598924 + 13 14 15 16 17 + 1 0.0570859 -0.1032383 -0.8886834 -0.2679890 -2.3227915 + 2 -2.2657041 0.0509934 0.5870400 2.2115295 0.0460234 + 3 0.5063255 -2.6512924 2.1312885 -0.6359487 -0.7108529 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732203 2.6791120 6.2388858 -1.2822449 -6.5622085 -7.3630650 + 2 6.8250075 0.7112622 -5.3520511 1.4446707 5.1624297 -12.4698121 + 3 -0.8989086 3.9009635 -0.5905491 -4.4883638 0.9191400 1.9447856 + 7 8 9 10 11 12 + 1 2.1462364 0.5805131 -0.4629915 0.0586015 1.0100832 2.2094740 + 2 0.8426490 0.8565742 2.1733592 0.0631101 -0.5868489 -0.3002327 + 3 0.6096191 -2.0996785 0.6314987 2.6197241 -2.0476434 0.8598924 + 13 14 15 16 17 + 1 0.0570859 -0.1032383 -0.8886834 -0.2679890 -2.3227915 + 2 -2.2657041 0.0509934 0.5870400 2.2115295 0.0460234 + 3 0.5063255 -2.6512924 2.1312885 -0.6359487 -0.7108529 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5517393 -7.2306316 -9.4785476 3.3391266 10.5923672 14.7148527 + 2 -8.9574519 -1.8794936 6.5596818 -4.6068799 -6.9970241 24.6630221 + 3 0.3474815 -4.8169590 0.9049674 6.1819610 -1.0679830 -4.0757379 + 7 8 9 10 11 12 + 1 -6.3793068 -1.0839119 2.3192695 0.5013284 -2.4330262 -6.3157284 + 2 -1.8841034 -2.0341142 -6.0419499 0.0058295 1.4100301 0.4132183 + 3 -1.8517864 6.2280320 -1.8147001 -8.0194722 6.0880728 -2.5691878 + 13 14 15 16 17 + 1 0.7937871 -0.1442345 1.8284673 -0.2596620 6.7875896 + 2 6.6181478 -0.0845009 -1.2738245 -6.4075078 0.4969205 + 3 -1.4704405 8.1688561 -6.4188453 1.8951797 2.2905617 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977657 0.1252236 -0.2267481 0.1559272 0.1741797 -0.3075580 + 2 -0.3586477 0.0674875 0.2955677 0.4397436 -0.2195461 -0.6476136 + 3 0.1006488 -0.1401621 0.0162935 0.0370152 -0.0426652 0.2152337 + 7 8 9 10 11 12 + 1 0.4692989 0.0135148 -0.2635009 -0.0758749 0.0921830 0.4378431 + 2 0.0588634 0.0552610 0.3822059 -0.0104122 -0.0281732 0.0406479 + 3 0.1597522 -0.4642435 0.1497011 0.4589829 -0.4572622 0.2130135 + 13 14 15 16 17 + 1 -0.1749494 0.0486021 -0.0375979 0.1332011 -0.4659789 + 2 -0.4430932 0.0139789 0.0247585 0.4443853 -0.1154136 + 3 0.1166644 -0.4959011 0.4809247 -0.1550125 -0.1929833 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3597172 4.4528640 3.4232182 -2.2111226 -4.1682990 -7.0783055 + 2 2.4238485 1.1101320 -1.4459182 2.7657729 2.0086765 -11.6160379 + 3 0.4711872 1.0200239 -0.3264268 -1.7045983 0.1812055 1.9390182 + 7 8 9 10 11 12 + 1 3.8455383 0.4927568 -1.6379441 -0.4979487 1.3479657 3.7448299 + 2 0.9936042 1.1335157 3.5537735 -0.0604165 -0.8016150 -0.1474179 + 3 1.1099183 -3.7447195 1.0592167 5.0285300 -3.6627875 1.5329675 + 13 14 15 16 17 + 1 -0.7055550 0.2064195 -0.9098187 0.4163298 -4.0806458 + 2 -3.9875858 0.0207730 0.6672614 3.8285601 -0.4469265 + 3 0.8674834 -5.1101287 3.8902125 -1.1308074 -1.4202949 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3597172 4.4528640 3.4232182 -2.2111226 -4.1682990 -7.0783055 + 2 2.4238485 1.1101320 -1.4459182 2.7657729 2.0086765 -11.6160379 + 3 0.4711872 1.0200239 -0.3264268 -1.7045983 0.1812055 1.9390182 + 7 8 9 10 11 12 + 1 3.8455383 0.4927568 -1.6379441 -0.4979487 1.3479657 3.7448299 + 2 0.9936042 1.1335157 3.5537735 -0.0604165 -0.8016150 -0.1474179 + 3 1.1099183 -3.7447195 1.0592167 5.0285300 -3.6627875 1.5329675 + 13 14 15 16 17 + 1 -0.7055550 0.2064195 -0.9098187 0.4163298 -4.0806458 + 2 -3.9875858 0.0207730 0.6672614 3.8285601 -0.4469265 + 3 0.8674834 -5.1101287 3.8902125 -1.1308074 -1.4202949 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165751 -0.0264715 0.0436301 -0.0017164 -0.0360554 0.0340696 + 2 0.0672743 -0.0094106 -0.0572327 -0.0432642 0.0453679 0.0704566 + 3 -0.0203594 0.0361165 -0.0040563 -0.0259262 0.0102574 -0.0233201 + 7 8 9 10 11 12 + 1 -0.0817588 -0.0028661 0.0451647 0.0138469 -0.0172161 -0.0769174 + 2 -0.0110321 -0.0112382 -0.0673903 0.0018755 0.0066129 -0.0062799 + 3 -0.0274957 0.0805947 -0.0257056 -0.0877426 0.0795934 -0.0369108 + 13 14 15 16 17 + 1 0.0296303 -0.0075214 0.0076503 -0.0218854 0.0818414 + 2 0.0782299 -0.0012321 -0.0051963 -0.0769579 0.0194171 + 3 -0.0200385 0.0883930 -0.0835654 0.0265919 0.0335736 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000076 0.0000964 0.0004384 -0.0000301 -0.0000159 -0.0000061 + 2 0.0000307 -0.0000225 0.0000476 0.0000430 -0.0000961 0.0000150 + 3 0.0000495 -0.0000172 0.0002288 0.0000880 -0.0000452 -0.0000204 + 7 8 9 10 11 12 + 1 0.0000081 0.0000067 -0.0000024 -0.0000468 -0.0000105 -0.0004988 + 2 -0.0000188 -0.0000016 -0.0000016 -0.0000137 0.0000060 -0.0000643 + 3 0.0000074 -0.0000149 0.0000108 0.0000222 -0.0000269 -0.0002252 + 13 14 15 16 17 + 1 -0.0000011 0.0000275 0.0000176 -0.0000055 0.0000149 + 2 -0.0000054 0.0000123 0.0000391 0.0000092 0.0000209 + 3 -0.0000057 -0.0000731 0.0000149 0.0000029 0.0000042 + Max gradient component = 4.988E-04 + RMS gradient = 1.085E-04 + Gradient time: CPU 73.73 s wall 73.96 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9571343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3946463850 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2023112362 8.43E-06 + 2 -272.2021815943 1.34E-06 + 3 -272.2021816174 7.72E-07 + 4 -272.2021816242 1.84E-07 + 5 -272.2021816246 5.17E-08 + 6 -272.2021816249 1.59E-08 + 7 -272.2021816247 7.67E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 480.86 s wall 485.15 s + SCF energy in the final basis set = -272.2021816247 + Total energy in the final basis set = -272.2021816247 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.702 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.538 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680348 -0.004106 + 2 C -0.090478 0.030012 + 3 C -0.636170 0.005510 + 4 C -0.274050 -0.056282 + 5 C -0.664271 0.077184 + 6 O -0.117581 0.890911 + 7 H 0.206786 0.001979 + 8 H 0.225387 0.000003 + 9 H 0.190136 -0.000585 + 10 H 0.277683 0.001828 + 11 H 0.205949 -0.000023 + 12 H 0.197657 -0.001245 + 13 H 0.208289 0.001327 + 14 H 0.300234 0.037390 + 15 H 0.225613 -0.003854 + 16 H 0.206787 0.020671 + 17 H 0.218379 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0354 Z 0.2733 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1456 XY -3.4495 YY -42.8267 + XZ 0.4719 YZ 0.4423 ZZ -39.4129 + Octopole Moments (Debye-Ang^2) + XXX 5.7370 XXY -3.6674 XYY -2.2127 + YYY 0.1926 XXZ -1.1718 XYZ 0.1749 + YYZ 0.0383 XZZ 1.8588 YZZ 1.0296 + ZZZ 0.2014 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2017 XXXY 1.3480 XXYY -150.4959 + XYYY -4.1041 YYYY -334.3704 XXXZ 6.9292 + XXYZ -0.0238 XYYZ 0.9264 YYYZ -0.3230 + XXZZ -99.1247 XYZZ 0.7973 YYZZ -72.6569 + XZZZ -2.1971 YZZZ 1.0279 ZZZZ -88.5790 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2733403 2.6790980 6.2368228 -1.2822874 -6.5622160 -7.3631510 + 2 6.8250110 0.7115176 -5.3511874 1.4447304 5.1624553 -12.4697876 + 3 -0.8988910 3.9009510 -0.5922761 -4.4883840 0.9191379 1.9447718 + 7 8 9 10 11 12 + 1 2.1462598 0.5805250 -0.4629834 0.0586003 1.0100988 2.2116260 + 2 0.8426212 0.8565758 2.1733598 0.0631369 -0.5868046 -0.3014504 + 3 0.6096225 -2.0996739 0.6314990 2.6197327 -2.0477126 0.8617327 + 13 14 15 16 17 + 1 0.0569735 -0.1032412 -0.8886845 -0.2679881 -2.3227930 + 2 -2.2657812 0.0510005 0.5870440 2.2115327 0.0460258 + 3 0.5063004 -2.6512972 2.1312890 -0.6359490 -0.7108534 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2733403 2.6790980 6.2368228 -1.2822874 -6.5622160 -7.3631510 + 2 6.8250110 0.7115176 -5.3511874 1.4447304 5.1624553 -12.4697876 + 3 -0.8988910 3.9009510 -0.5922761 -4.4883840 0.9191379 1.9447718 + 7 8 9 10 11 12 + 1 2.1462598 0.5805250 -0.4629834 0.0586003 1.0100988 2.2116260 + 2 0.8426212 0.8565758 2.1733598 0.0631369 -0.5868046 -0.3014504 + 3 0.6096225 -2.0996739 0.6314990 2.6197327 -2.0477126 0.8617327 + 13 14 15 16 17 + 1 0.0569735 -0.1032412 -0.8886845 -0.2679881 -2.3227930 + 2 -2.2657812 0.0510005 0.5870440 2.2115327 0.0460258 + 3 0.5063004 -2.6512972 2.1312890 -0.6359490 -0.7108534 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5524287 -7.2304803 -9.4741648 3.3392913 10.5924907 14.7150648 + 2 -8.9572761 -1.8802462 6.5529751 -4.6069715 -6.9970717 24.6629844 + 3 0.3469494 -4.8172854 0.9117299 6.1821907 -1.0681107 -4.0757231 + 7 8 9 10 11 12 + 1 -6.3794045 -1.0838159 2.3190982 0.5015171 -2.4326717 -6.3175530 + 2 -1.8839714 -2.0340474 -6.0417877 0.0058920 1.4099466 0.4210289 + 3 -1.8518277 6.2280981 -1.8147424 -8.0195762 6.0881313 -2.5738742 + 13 14 15 16 17 + 1 0.7908318 -0.1441838 1.8284849 -0.2596670 6.7875910 + 2 6.6175262 -0.0845748 -1.2738232 -6.4075172 0.4969342 + 3 -1.4718468 8.1689702 -6.4188347 1.8951933 2.2905583 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977288 0.1253301 -0.2273218 0.1558914 0.1741738 -0.3075604 + 2 -0.3587009 0.0674797 0.2961717 0.4397402 -0.2195422 -0.6476175 + 3 0.1006886 -0.1401365 0.0156966 0.0369943 -0.0426552 0.2152346 + 7 8 9 10 11 12 + 1 0.4693058 0.0135059 -0.2634919 -0.0758856 0.0921858 0.4381158 + 2 0.0588587 0.0552607 0.3821963 -0.0104178 -0.0281685 0.0400826 + 3 0.1597554 -0.4642568 0.1497054 0.4589873 -0.4572415 0.2134466 + 13 14 15 16 17 + 1 -0.1747442 0.0485996 -0.0375986 0.1332014 -0.4659783 + 2 -0.4430533 0.0139823 0.0247578 0.4443848 -0.1154147 + 3 0.1167623 -0.4959081 0.4809229 -0.1550132 -0.1929827 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3602609 4.4526277 3.4208789 -2.2112093 -4.1684093 -7.0784303 + 2 2.4237188 1.1106384 -1.4407170 2.7658084 2.0086938 -11.6160212 + 3 0.4716706 1.0203466 -0.3311997 -1.7047881 0.1813263 1.9390167 + 7 8 9 10 11 12 + 1 3.8456071 0.4926560 -1.6377876 -0.4981288 1.3475987 3.7448156 + 2 0.9935033 1.1334464 3.5536183 -0.0605007 -0.8015798 -0.1534109 + 3 1.1099530 -3.7447783 1.0592552 5.0286227 -3.6627900 1.5357043 + 13 14 15 16 17 + 1 -0.7027061 0.2063740 -0.9098347 0.4163335 -4.0806463 + 2 -3.9869173 0.0208370 0.6672568 3.8285672 -0.4469417 + 3 0.8688016 -5.1102321 3.8902029 -1.1308202 -1.4202916 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3602609 4.4526277 3.4208789 -2.2112093 -4.1684093 -7.0784303 + 2 2.4237188 1.1106384 -1.4407170 2.7658084 2.0086938 -11.6160212 + 3 0.4716706 1.0203466 -0.3311997 -1.7047881 0.1813263 1.9390167 + 7 8 9 10 11 12 + 1 3.8456071 0.4926560 -1.6377876 -0.4981288 1.3475987 3.7448156 + 2 0.9935033 1.1334464 3.5536183 -0.0605007 -0.8015798 -0.1534109 + 3 1.1099530 -3.7447783 1.0592552 5.0286227 -3.6627900 1.5357043 + 13 14 15 16 17 + 1 -0.7027061 0.2063740 -0.9098347 0.4163335 -4.0806463 + 2 -3.9869173 0.0208370 0.6672568 3.8285672 -0.4469417 + 3 0.8688016 -5.1102321 3.8902029 -1.1308202 -1.4202916 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165671 -0.0264714 0.0437179 -0.0017142 -0.0360538 0.0340701 + 2 0.0672792 -0.0094145 -0.0573372 -0.0432637 0.0453677 0.0704567 + 3 -0.0203667 0.0361125 -0.0039436 -0.0259235 0.0102556 -0.0233201 + 7 8 9 10 11 12 + 1 -0.0817605 -0.0028643 0.0451624 0.0138492 -0.0172109 -0.0769579 + 2 -0.0110297 -0.0112373 -0.0673879 0.0018770 0.0066117 -0.0061679 + 3 -0.0274964 0.0805960 -0.0257063 -0.0877438 0.0795920 -0.0369905 + 13 14 15 16 17 + 1 0.0295807 -0.0075208 0.0076505 -0.0218855 0.0818414 + 2 0.0782154 -0.0012329 -0.0051962 -0.0769579 0.0194174 + 3 -0.0200601 0.0883943 -0.0835651 0.0265921 0.0335735 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000108 0.0001042 -0.0000669 -0.0000282 -0.0000146 -0.0000069 + 2 0.0000321 -0.0000250 -0.0000948 0.0000438 -0.0000970 0.0000149 + 3 0.0000509 -0.0000118 0.0000073 0.0000894 -0.0000461 -0.0000201 + 7 8 9 10 11 12 + 1 0.0000077 0.0000067 -0.0000024 -0.0000478 0.0000006 0.0000466 + 2 -0.0000180 -0.0000017 -0.0000012 -0.0000126 0.0000054 0.0000823 + 3 0.0000067 -0.0000149 0.0000110 0.0000226 -0.0000207 0.0000189 + 13 14 15 16 17 + 1 -0.0000644 0.0000278 0.0000176 -0.0000057 0.0000149 + 2 -0.0000102 0.0000121 0.0000392 0.0000095 0.0000211 + 3 -0.0000426 -0.0000729 0.0000150 0.0000031 0.0000042 + Max gradient component = 1.042E-04 + RMS gradient = 3.978E-05 + Gradient time: CPU 73.02 s wall 73.06 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9551343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3957808552 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021708665 4.95E-06 + 2 -272.2021815603 7.01E-07 + 3 -272.2021815674 4.62E-07 + 4 -272.2021815699 1.40E-07 + 5 -272.2021815700 5.14E-08 + 6 -272.2021815693 1.65E-08 + 7 -272.2021815694 5.60E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 479.41 s wall 483.81 s + SCF energy in the final basis set = -272.2021815694 + Total energy in the final basis set = -272.2021815694 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.227 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.544 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.129 1.136 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.640 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680210 -0.004109 + 2 C -0.090687 0.030014 + 3 C -0.635843 0.005511 + 4 C -0.274119 -0.056271 + 5 C -0.664250 0.077193 + 6 O -0.117613 0.890892 + 7 H 0.206765 0.001980 + 8 H 0.225395 0.000002 + 9 H 0.190152 -0.000584 + 10 H 0.277744 0.001827 + 11 H 0.206088 -0.000022 + 12 H 0.197379 -0.001246 + 13 H 0.208219 0.001326 + 14 H 0.300212 0.037392 + 15 H 0.225611 -0.003853 + 16 H 0.206785 0.020669 + 17 H 0.218373 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7346 Y -2.0360 Z 0.2736 + Tot 2.1817 + Quadrupole Moments (Debye-Ang) + XX -40.1482 XY -3.4458 YY -42.8273 + XZ 0.4712 YZ 0.4438 ZZ -39.4133 + Octopole Moments (Debye-Ang^2) + XXX 5.7442 XXY -3.6784 XYY -2.2057 + YYY 0.1975 XXZ -1.1699 XYZ 0.1713 + YYZ 0.0414 XZZ 1.8597 YZZ 1.0305 + ZZZ 0.2022 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2359 XXXY 1.3756 XXYY -150.5200 + XYYY -4.1054 YYYY -334.3443 XXXZ 6.9236 + XXYZ -0.0150 XYYZ 0.9189 YYYZ -0.3198 + XXZZ -99.1280 XYZZ 0.7958 YYZZ -72.6549 + XZZZ -2.1991 YZZZ 1.0271 ZZZZ -88.5801 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2731482 2.6786964 6.2375525 -1.2823384 -6.5622496 -7.3631263 + 2 6.8251961 0.7114079 -5.3536422 1.4446619 5.1624377 -12.4698613 + 3 -0.8989717 3.9009224 -0.5918979 -4.4883965 0.9191349 1.9447745 + 7 8 9 10 11 12 + 1 2.1462468 0.5805098 -0.4629974 0.0585646 1.0101086 2.2114953 + 2 0.8426898 0.8565878 2.1733726 0.0631189 -0.5869029 -0.2988861 + 3 0.6096147 -2.0996934 0.6314977 2.6197489 -2.0476929 0.8614513 + 13 14 15 16 17 + 1 0.0571157 -0.1032467 -0.8886896 -0.2679943 -2.3227955 + 2 -2.2657691 0.0509917 0.5870412 2.2115325 0.0460234 + 3 0.5063225 -2.6513005 2.1312898 -0.6359501 -0.7108537 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2731482 2.6786964 6.2375525 -1.2823384 -6.5622496 -7.3631263 + 2 6.8251961 0.7114079 -5.3536422 1.4446619 5.1624377 -12.4698613 + 3 -0.8989717 3.9009224 -0.5918979 -4.4883965 0.9191349 1.9447745 + 7 8 9 10 11 12 + 1 2.1462468 0.5805098 -0.4629974 0.0585646 1.0101086 2.2114953 + 2 0.8426898 0.8565878 2.1733726 0.0631189 -0.5869029 -0.2988861 + 3 0.6096147 -2.0996934 0.6314977 2.6197489 -2.0476929 0.8614513 + 13 14 15 16 17 + 1 0.0571157 -0.1032467 -0.8886896 -0.2679943 -2.3227955 + 2 -2.2657691 0.0509917 0.5870412 2.2115325 0.0460234 + 3 0.5063225 -2.6513005 2.1312898 -0.6359501 -0.7108537 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5522648 -7.2326345 -9.4755110 3.3393331 10.5920611 14.7150996 + 2 -8.9557503 -1.8810694 6.5666795 -4.6065832 -6.9968946 24.6631361 + 3 0.3468177 -4.8173025 0.9085347 6.1822614 -1.0680070 -4.0757235 + 7 8 9 10 11 12 + 1 -6.3792206 -1.0839477 2.3193363 0.5011657 -2.4330946 -6.3167290 + 2 -1.8843127 -2.0342772 -6.0420777 0.0057006 1.4102661 0.4057299 + 3 -1.8517804 6.2280864 -1.8146056 -8.0195056 6.0880423 -2.5725638 + 13 14 15 16 17 + 1 0.7942112 -0.1441661 1.8284674 -0.2596539 6.7875477 + 2 6.6183561 -0.0845272 -1.2738426 -6.4075030 0.4969697 + 3 -1.4700531 8.1688962 -6.4188514 1.8951725 2.2905816 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977105 0.1254024 -0.2271226 0.1559268 0.1742019 -0.3075680 + 2 -0.3588172 0.0675826 0.2950003 0.4397368 -0.2195543 -0.6476120 + 3 0.1006981 -0.1401500 0.0159314 0.0370028 -0.0426622 0.2152326 + 7 8 9 10 11 12 + 1 0.4692902 0.0135161 -0.2635044 -0.0758609 0.0922073 0.4379477 + 2 0.0588704 0.0552722 0.3822128 -0.0104060 -0.0281844 0.0412981 + 3 0.1597528 -0.4642397 0.1496940 0.4589822 -0.4572449 0.2133164 + 13 14 15 16 17 + 1 -0.1749532 0.0485968 -0.0375969 0.1332008 -0.4659734 + 2 -0.4431058 0.0139808 0.0247592 0.4443835 -0.1154169 + 3 0.1166556 -0.4958969 0.4809231 -0.1550117 -0.1929838 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3602679 4.4550700 3.4214353 -2.2112427 -4.1679731 -7.0784809 + 2 2.4220915 1.1114745 -1.4508257 2.7655016 2.0085434 -11.6161027 + 3 0.4718739 1.0203595 -0.3285111 -1.7048484 0.1812301 1.9390154 + 7 8 9 10 11 12 + 1 3.8454506 0.4927952 -1.6380015 -0.4977581 1.3479947 3.7441548 + 2 0.9937697 1.1336560 3.5538820 -0.0603036 -0.8017852 -0.1418457 + 3 1.1099159 -3.7447626 1.0591297 5.0285391 -3.6627175 1.5347167 + 13 14 15 16 17 + 1 -0.7059851 0.2063643 -0.9098133 0.4163276 -4.0806056 + 2 -3.9877152 0.0207996 0.6672777 3.8285539 -0.4469720 + 3 0.8671187 -5.1101655 3.8902188 -1.1307996 -1.4203132 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3602679 4.4550700 3.4214353 -2.2112427 -4.1679731 -7.0784809 + 2 2.4220915 1.1114745 -1.4508257 2.7655016 2.0085434 -11.6161027 + 3 0.4718739 1.0203595 -0.3285111 -1.7048484 0.1812301 1.9390154 + 7 8 9 10 11 12 + 1 3.8454506 0.4927952 -1.6380015 -0.4977581 1.3479947 3.7441548 + 2 0.9937697 1.1336560 3.5538820 -0.0603036 -0.8017852 -0.1418457 + 3 1.1099159 -3.7447626 1.0591297 5.0285391 -3.6627175 1.5347167 + 13 14 15 16 17 + 1 -0.7059851 0.2063643 -0.9098133 0.4163276 -4.0806056 + 2 -3.9877152 0.0207996 0.6672777 3.8285539 -0.4469720 + 3 0.8671187 -5.1101655 3.8902188 -1.1307996 -1.4203132 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165663 -0.0265120 0.0436825 -0.0017153 -0.0360608 0.0340711 + 2 0.0673047 -0.0094273 -0.0571214 -0.0432615 0.0453698 0.0704565 + 3 -0.0203696 0.0361111 -0.0039974 -0.0259231 0.0102568 -0.0233200 + 7 8 9 10 11 12 + 1 -0.0817567 -0.0028666 0.0451655 0.0138440 -0.0172167 -0.0769225 + 2 -0.0110341 -0.0112403 -0.0673917 0.0018740 0.0066158 -0.0064073 + 3 -0.0274956 0.0805946 -0.0257041 -0.0877416 0.0795907 -0.0369625 + 13 14 15 16 17 + 1 0.0296364 -0.0075206 0.0076501 -0.0218854 0.0818405 + 2 0.0782314 -0.0012325 -0.0051965 -0.0769576 0.0194180 + 3 -0.0200326 0.0883932 -0.0835653 0.0265917 0.0335739 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000071 0.0000223 0.0000367 -0.0000365 -0.0000205 -0.0000045 + 2 0.0000248 -0.0000317 0.0000905 0.0000556 -0.0000980 0.0000166 + 3 0.0000484 -0.0000595 0.0000596 0.0000963 -0.0000473 -0.0000210 + 7 8 9 10 11 12 + 1 0.0000103 0.0000069 -0.0000015 -0.0000447 -0.0000007 -0.0000537 + 2 -0.0000169 -0.0000014 -0.0000021 -0.0000161 0.0000094 -0.0001111 + 3 0.0000075 -0.0000148 0.0000117 0.0000231 -0.0000222 -0.0000420 + 13 14 15 16 17 + 1 0.0000250 0.0000277 0.0000177 -0.0000052 0.0000137 + 2 -0.0000026 0.0000125 0.0000390 0.0000092 0.0000221 + 3 0.0000111 -0.0000736 0.0000151 0.0000027 0.0000048 + Max gradient component = 1.111E-04 + RMS gradient = 3.937E-05 + Gradient time: CPU 71.41 s wall 71.51 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4769691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3968422420 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022392523 5.57E-06 + 2 -272.2021815090 8.75E-07 + 3 -272.2021815196 4.98E-07 + 4 -272.2021815224 1.31E-07 + 5 -272.2021815225 4.62E-08 + 6 -272.2021815231 1.62E-08 + 7 -272.2021815229 5.58E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 474.56 s wall 479.21 s + SCF energy in the final basis set = -272.2021815229 + Total energy in the final basis set = -272.2021815229 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.702 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.538 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.876 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.143 4.161 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.641 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.981 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680201 -0.004108 + 2 C -0.090492 0.030016 + 3 C -0.636402 0.005511 + 4 C -0.274081 -0.056277 + 5 C -0.664260 0.077189 + 6 O -0.117602 0.890900 + 7 H 0.206764 0.001980 + 8 H 0.225382 0.000003 + 9 H 0.190158 -0.000585 + 10 H 0.277676 0.001827 + 11 H 0.206102 -0.000023 + 12 H 0.197755 -0.001246 + 13 H 0.208194 0.001327 + 14 H 0.300229 0.037390 + 15 H 0.225614 -0.003854 + 16 H 0.206785 0.020670 + 17 H 0.218377 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7351 Y -2.0358 Z 0.2736 + Tot 2.1817 + Quadrupole Moments (Debye-Ang) + XX -40.1440 XY -3.4480 YY -42.8267 + XZ 0.4706 YZ 0.4430 ZZ -39.4139 + Octopole Moments (Debye-Ang^2) + XXX 5.7281 XXY -3.6704 XYY -2.2104 + YYY 0.1963 XXZ -1.1682 XYZ 0.1723 + YYZ 0.0386 XZZ 1.8609 YZZ 1.0291 + ZZZ 0.1984 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1682 XXXY 1.3500 XXYY -150.5024 + XYYY -4.1082 YYYY -334.3543 XXXZ 6.9225 + XXYZ -0.0169 XYYZ 0.9248 YYYZ -0.3249 + XXZZ -99.1288 XYZZ 0.7984 YYZZ -72.6562 + XZZZ -2.1905 YZZZ 1.0239 ZZZZ -88.5766 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732216 2.6788705 6.2356452 -1.2823393 -6.5622364 -7.3631511 + 2 6.8251439 0.7114771 -5.3526045 1.4447024 5.1624480 -12.4698258 + 3 -0.8988628 3.9010967 -0.5916126 -4.4883564 0.9191520 1.9448100 + 7 8 9 10 11 12 + 1 2.1462528 0.5805123 -0.4629908 0.0585991 1.0100443 2.2132647 + 2 0.8426594 0.8565915 2.1733669 0.0631198 -0.5868636 -0.3000269 + 3 0.6096360 -2.0996820 0.6315036 2.6197508 -2.0477725 0.8607838 + 13 14 15 16 17 + 1 0.0570305 -0.1032504 -0.8886861 -0.2679921 -2.3227949 + 2 -2.2657861 0.0509978 0.5870422 2.2115332 0.0460248 + 3 0.5063589 -2.6512976 2.1312917 -0.6359474 -0.7108521 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732216 2.6788705 6.2356452 -1.2823393 -6.5622364 -7.3631511 + 2 6.8251439 0.7114771 -5.3526045 1.4447024 5.1624480 -12.4698258 + 3 -0.8988628 3.9010967 -0.5916126 -4.4883564 0.9191520 1.9448100 + 7 8 9 10 11 12 + 1 2.1462528 0.5805123 -0.4629908 0.0585991 1.0100443 2.2132647 + 2 0.8426594 0.8565915 2.1733669 0.0631198 -0.5868636 -0.3000269 + 3 0.6096360 -2.0996820 0.6315036 2.6197508 -2.0477725 0.8607838 + 13 14 15 16 17 + 1 0.0570305 -0.1032504 -0.8886861 -0.2679921 -2.3227949 + 2 -2.2657861 0.0509978 0.5870422 2.2115332 0.0460248 + 3 0.5063589 -2.6512976 2.1312917 -0.6359474 -0.7108521 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5521516 -7.2317011 -9.4690408 3.3390985 10.5923257 14.7151891 + 2 -8.9568587 -1.8814792 6.5606916 -4.6060818 -6.9971731 24.6630698 + 3 0.3473229 -4.8172242 0.9044398 6.1820168 -1.0679884 -4.0758336 + 7 8 9 10 11 12 + 1 -6.3793337 -1.0839099 2.3192144 0.5014976 -2.4351129 -6.3216357 + 2 -1.8841738 -2.0341865 -6.0418996 0.0058859 1.4098084 0.4131577 + 3 -1.8518099 6.2280563 -1.8147236 -8.0195583 6.0867115 -2.5664292 + 13 14 15 16 17 + 1 0.7932506 -0.1440778 1.8284705 -0.2596590 6.7875763 + 2 6.6181640 -0.0845647 -1.2738240 -6.4074850 0.4969491 + 3 -1.4708388 8.1689456 -6.4188399 1.8951761 2.2905768 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977342 0.1254286 -0.2277785 0.1559421 0.1741825 -0.3075754 + 2 -0.3587609 0.0675560 0.2955763 0.4396934 -0.2195369 -0.6476218 + 3 0.1006629 -0.1401817 0.0162273 0.0370087 -0.0426657 0.2152384 + 7 8 9 10 11 12 + 1 0.4693036 0.0135148 -0.2634976 -0.0758844 0.0923410 0.4384183 + 2 0.0588680 0.0552701 0.3822024 -0.0104142 -0.0281607 0.0407171 + 3 0.1597530 -0.4642501 0.1497025 0.4589847 -0.4571253 0.2129149 + 13 14 15 16 17 + 1 -0.1748802 0.0485927 -0.0375973 0.1332011 -0.4659772 + 2 -0.4430954 0.0139826 0.0247578 0.4443821 -0.1154158 + 3 0.1167065 -0.4959027 0.4809227 -0.1550120 -0.1929841 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3601042 4.4539779 3.4171611 -2.2110139 -4.1682319 -7.0785397 + 2 2.4232158 1.1118506 -1.4464737 2.7649855 2.0087983 -11.6160631 + 3 0.4712866 1.0201635 -0.3251560 -1.7046513 0.1811989 1.9390851 + 7 8 9 10 11 12 + 1 3.8455450 0.4927554 -1.6378914 -0.4981079 1.3499241 3.7471779 + 2 0.9936617 1.1335621 3.5537183 -0.0604811 -0.8013933 -0.1475378 + 3 1.1099239 -3.7447339 1.0592346 5.0285893 -3.6614261 1.5297980 + 13 14 15 16 17 + 1 -0.7050236 0.2062834 -0.9098199 0.4163300 -4.0806307 + 2 -3.9875144 0.0208293 0.6672595 3.8285365 -0.4469544 + 3 0.8678093 -5.1102119 3.8902056 -1.1308056 -1.4203100 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3601042 4.4539779 3.4171611 -2.2110139 -4.1682319 -7.0785397 + 2 2.4232158 1.1118506 -1.4464737 2.7649855 2.0087983 -11.6160631 + 3 0.4712866 1.0201635 -0.3251560 -1.7046513 0.1811989 1.9390851 + 7 8 9 10 11 12 + 1 3.8455450 0.4927554 -1.6378914 -0.4981079 1.3499241 3.7471779 + 2 0.9936617 1.1335621 3.5537183 -0.0604811 -0.8013933 -0.1475378 + 3 1.1099239 -3.7447339 1.0592346 5.0285893 -3.6614261 1.5297980 + 13 14 15 16 17 + 1 -0.7050236 0.2062834 -0.9098199 0.4163300 -4.0806307 + 2 -3.9875144 0.0208293 0.6672595 3.8285365 -0.4469544 + 3 0.8678093 -5.1102119 3.8902056 -1.1308056 -1.4203100 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165687 -0.0264957 0.0438000 -0.0017185 -0.0360567 0.0340716 + 2 0.0672890 -0.0094313 -0.0572173 -0.0432529 0.0453662 0.0704569 + 3 -0.0203604 0.0361176 -0.0040552 -0.0259252 0.0102576 -0.0233207 + 7 8 9 10 11 12 + 1 -0.0817590 -0.0028661 0.0451639 0.0138490 -0.0172491 -0.0770138 + 2 -0.0110319 -0.0112389 -0.0673894 0.0018766 0.0066092 -0.0062938 + 3 -0.0274958 0.0805948 -0.0257058 -0.0877430 0.0795655 -0.0368796 + 13 14 15 16 17 + 1 0.0296192 -0.0075195 0.0076503 -0.0218855 0.0818411 + 2 0.0782264 -0.0012329 -0.0051962 -0.0769574 0.0194176 + 3 -0.0200443 0.0883939 -0.0835651 0.0265918 0.0335738 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000087 0.0000802 -0.0002130 -0.0000312 -0.0000168 -0.0000056 + 2 0.0000291 -0.0000269 -0.0000275 0.0000465 -0.0000973 0.0000160 + 3 0.0000493 -0.0000282 -0.0001568 0.0000926 -0.0000456 -0.0000207 + 7 8 9 10 11 12 + 1 0.0000087 0.0000066 -0.0000015 -0.0000466 -0.0000525 0.0002114 + 2 -0.0000167 -0.0000017 -0.0000014 -0.0000130 0.0000001 0.0000162 + 3 0.0000073 -0.0000149 0.0000113 0.0000236 -0.0000469 0.0001878 + 13 14 15 16 17 + 1 -0.0000034 0.0000284 0.0000175 -0.0000055 0.0000146 + 2 -0.0000056 0.0000121 0.0000392 0.0000094 0.0000214 + 3 -0.0000085 -0.0000726 0.0000150 0.0000029 0.0000044 + Max gradient component = 2.130E-04 + RMS gradient = 6.331E-05 + Gradient time: CPU 71.26 s wall 71.43 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4789691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3935858953 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2020770818 8.59E-06 + 2 -272.2021814485 1.32E-06 + 3 -272.2021814720 7.06E-07 + 4 -272.2021814785 1.67E-07 + 5 -272.2021814789 5.84E-08 + 6 -272.2021814787 1.42E-08 + 7 -272.2021814789 4.30E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 482.89 s wall 485.71 s + SCF energy in the final basis set = -272.2021814789 + Total energy in the final basis set = -272.2021814789 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.369 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.544 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.639 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.181 24.238 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.640 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680358 -0.004107 + 2 C -0.090672 0.030011 + 3 C -0.635614 0.005509 + 4 C -0.274088 -0.056277 + 5 C -0.664262 0.077189 + 6 O -0.117592 0.890903 + 7 H 0.206787 0.001980 + 8 H 0.225400 0.000002 + 9 H 0.190129 -0.000584 + 10 H 0.277751 0.001828 + 11 H 0.205936 -0.000022 + 12 H 0.197282 -0.001246 + 13 H 0.208314 0.001326 + 14 H 0.300217 0.037391 + 15 H 0.225609 -0.003853 + 16 H 0.206786 0.020670 + 17 H 0.218375 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7342 Y -2.0356 Z 0.2734 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1498 XY -3.4473 YY -42.8273 + XZ 0.4725 YZ 0.4431 ZZ -39.4122 + Octopole Moments (Debye-Ang^2) + XXX 5.7531 XXY -3.6754 XYY -2.2080 + YYY 0.1938 XXZ -1.1735 XYZ 0.1740 + YYZ 0.0411 XZZ 1.8576 YZZ 1.0310 + ZZZ 0.2052 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2692 XXXY 1.3736 XXYY -150.5134 + XYYY -4.1013 YYYY -334.3604 XXXZ 6.9303 + XXYZ -0.0218 XYYZ 0.9205 YYYZ -0.3179 + XXZZ -99.1240 XYZZ 0.7948 YYZZ -72.6556 + XZZZ -2.2056 YZZZ 1.0311 ZZZZ -88.5824 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732670 2.6789242 6.2387271 -1.2822864 -6.5622292 -7.3631262 + 2 6.8250631 0.7114485 -5.3522263 1.4446899 5.1624450 -12.4698231 + 3 -0.8989999 3.9007768 -0.5925597 -4.4884240 0.9191209 1.9447363 + 7 8 9 10 11 12 + 1 2.1462538 0.5805226 -0.4629900 0.0585657 1.0101630 2.2098593 + 2 0.8426516 0.8565720 2.1733655 0.0631360 -0.5868439 -0.3003083 + 3 0.6096012 -2.0996854 0.6314931 2.6197307 -2.0476331 0.8623986 + 13 14 15 16 17 + 1 0.0570587 -0.1032375 -0.8886881 -0.2679904 -2.3227936 + 2 -2.2657641 0.0509945 0.5870430 2.2115320 0.0460244 + 3 0.5062641 -2.6513001 2.1312871 -0.6359517 -0.7108550 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732670 2.6789242 6.2387271 -1.2822864 -6.5622292 -7.3631262 + 2 6.8250631 0.7114485 -5.3522263 1.4446899 5.1624450 -12.4698231 + 3 -0.8989999 3.9007768 -0.5925597 -4.4884240 0.9191209 1.9447363 + 7 8 9 10 11 12 + 1 2.1462538 0.5805226 -0.4629900 0.0585657 1.0101630 2.2098593 + 2 0.8426516 0.8565720 2.1733655 0.0631360 -0.5868439 -0.3003083 + 3 0.6096012 -2.0996854 0.6314931 2.6197307 -2.0476331 0.8623986 + 13 14 15 16 17 + 1 0.0570587 -0.1032375 -0.8886881 -0.2679904 -2.3227936 + 2 -2.2657641 0.0509945 0.5870430 2.2115320 0.0460244 + 3 0.5062641 -2.6513001 2.1312871 -0.6359517 -0.7108550 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5525419 -7.2314236 -9.4806325 3.3395274 10.5922296 14.7149787 + 2 -8.9561717 -1.8798334 6.5589657 -4.6074850 -6.9967908 24.6630556 + 3 0.3464442 -4.8173628 0.9158184 6.1824284 -1.0681229 -4.0756108 + 7 8 9 10 11 12 + 1 -6.3792908 -1.0838526 2.3192203 0.5011856 -2.4306562 -6.3126500 + 2 -1.8841106 -2.0341371 -6.0419649 0.0057065 1.4104027 0.4136000 + 3 -1.8517975 6.2281276 -1.8146243 -8.0195230 6.0894598 -2.5799990 + 13 14 15 16 17 + 1 0.7917960 -0.1442702 1.8284804 -0.2596621 6.7875620 + 2 6.6177188 -0.0845341 -1.2738417 -6.4075349 0.4969549 + 3 -1.4710626 8.1689190 -6.4188457 1.8951885 2.2905627 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977053 0.1253047 -0.2266660 0.1558761 0.1741931 -0.3075532 + 2 -0.3587573 0.0675062 0.2955957 0.4397846 -0.2195600 -0.6476081 + 3 0.1007239 -0.1401049 0.0154014 0.0369888 -0.0426521 0.2152287 + 7 8 9 10 11 12 + 1 0.4692924 0.0135071 -0.2634987 -0.0758621 0.0920522 0.4376451 + 2 0.0588611 0.0552628 0.3822067 -0.0104095 -0.0281921 0.0406637 + 3 0.1597551 -0.4642464 0.1496970 0.4589846 -0.4573608 0.2138471 + 13 14 15 16 17 + 1 -0.1748174 0.0486036 -0.0375981 0.1332011 -0.4659745 + 2 -0.4430637 0.0139804 0.0247592 0.4443862 -0.1154158 + 3 0.1167116 -0.4959022 0.4809232 -0.1550128 -0.1929823 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3604247 4.4537289 3.4251528 -2.2114397 -4.1681539 -7.0783747 + 2 2.4225989 1.1102594 -1.4450709 2.7663356 2.0084367 -11.6160652 + 3 0.4722577 1.0205419 -0.3345505 -1.7049789 0.1813516 1.9389448 + 7 8 9 10 11 12 + 1 3.8455121 0.4926948 -1.6378979 -0.4977794 1.3456720 3.7417944 + 2 0.9936116 1.1335394 3.5537811 -0.0603231 -0.8019701 -0.1477187 + 3 1.1099444 -3.7448064 1.0591502 5.0285721 -3.6640793 1.5406157 + 13 14 15 16 17 + 1 -0.7036711 0.2064532 -0.9098267 0.4163314 -4.0806208 + 2 -3.9871187 0.0208042 0.6672749 3.8285842 -0.4469594 + 3 0.8681124 -5.1101842 3.8902157 -1.1308130 -1.4202943 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3604247 4.4537289 3.4251528 -2.2114397 -4.1681539 -7.0783747 + 2 2.4225989 1.1102594 -1.4450709 2.7663356 2.0084367 -11.6160652 + 3 0.4722577 1.0205419 -0.3345505 -1.7049789 0.1813516 1.9389448 + 7 8 9 10 11 12 + 1 3.8455121 0.4926948 -1.6378979 -0.4977794 1.3456720 3.7417944 + 2 0.9936116 1.1335394 3.5537811 -0.0603231 -0.8019701 -0.1477187 + 3 1.1099444 -3.7448064 1.0591502 5.0285721 -3.6640793 1.5406157 + 13 14 15 16 17 + 1 -0.7036711 0.2064532 -0.9098267 0.4163314 -4.0806208 + 2 -3.9871187 0.0208042 0.6672749 3.8285842 -0.4469594 + 3 0.8681124 -5.1101842 3.8902157 -1.1308130 -1.4202943 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165647 -0.0264878 0.0436004 -0.0017110 -0.0360579 0.0340697 + 2 0.0672949 -0.0094105 -0.0572411 -0.0432725 0.0453713 0.0704565 + 3 -0.0203760 0.0361060 -0.0038860 -0.0259214 0.0102549 -0.0233194 + 7 8 9 10 11 12 + 1 -0.0817581 -0.0028648 0.0451640 0.0138443 -0.0171786 -0.0768665 + 2 -0.0110319 -0.0112386 -0.0673903 0.0018744 0.0066182 -0.0062814 + 3 -0.0274963 0.0805958 -0.0257046 -0.0877424 0.0796172 -0.0370731 + 13 14 15 16 17 + 1 0.0295979 -0.0075219 0.0076503 -0.0218855 0.0818409 + 2 0.0782204 -0.0012325 -0.0051965 -0.0769582 0.0194177 + 3 -0.0200484 0.0883935 -0.0835653 0.0265919 0.0335736 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000091 0.0000464 0.0001818 -0.0000337 -0.0000183 -0.0000057 + 2 0.0000278 -0.0000298 0.0000231 0.0000526 -0.0000976 0.0000157 + 3 0.0000500 -0.0000430 0.0002237 0.0000930 -0.0000476 -0.0000204 + 7 8 9 10 11 12 + 1 0.0000093 0.0000070 -0.0000023 -0.0000459 0.0000524 -0.0002177 + 2 -0.0000182 -0.0000014 -0.0000018 -0.0000157 0.0000147 -0.0000448 + 3 0.0000069 -0.0000148 0.0000114 0.0000221 0.0000039 -0.0002107 + 13 14 15 16 17 + 1 -0.0000359 0.0000271 0.0000178 -0.0000054 0.0000140 + 2 -0.0000072 0.0000125 0.0000390 0.0000094 0.0000218 + 3 -0.0000230 -0.0000739 0.0000150 0.0000029 0.0000046 + Max gradient component = 2.237E-04 + RMS gradient = 6.699E-05 + Gradient time: CPU 75.61 s wall 75.45 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1911214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3953220680 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021936276 6.21E-06 + 2 -272.2021815508 9.33E-07 + 3 -272.2021815625 5.08E-07 + 4 -272.2021815652 1.23E-07 + 5 -272.2021815654 4.05E-08 + 6 -272.2021815655 1.33E-08 + 7 -272.2021815648 6.07E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 479.48 s wall 483.19 s + SCF energy in the final basis set = -272.2021815648 + Total energy in the final basis set = -272.2021815648 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.227 0.241 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.369 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.544 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.181 24.238 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.640 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680293 -0.004108 + 2 C -0.090819 0.030007 + 3 C -0.635666 0.005540 + 4 C -0.273972 -0.056268 + 5 C -0.664239 0.077188 + 6 O -0.117630 0.890883 + 7 H 0.206768 0.001980 + 8 H 0.225389 0.000003 + 9 H 0.190149 -0.000585 + 10 H 0.277724 0.001825 + 11 H 0.206042 -0.000025 + 12 H 0.197502 -0.001248 + 13 H 0.208048 0.001317 + 14 H 0.300222 0.037392 + 15 H 0.225610 -0.003853 + 16 H 0.206786 0.020669 + 17 H 0.218379 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7345 Y -2.0361 Z 0.2736 + Tot 2.1817 + Quadrupole Moments (Debye-Ang) + XX -40.1466 XY -3.4460 YY -42.8292 + XZ 0.4711 YZ 0.4433 ZZ -39.4135 + Octopole Moments (Debye-Ang^2) + XXX 5.7354 XXY -3.6769 XYY -2.2034 + YYY 0.1894 XXZ -1.1699 XYZ 0.1720 + YYZ 0.0407 XZZ 1.8590 YZZ 1.0291 + ZZZ 0.2023 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1918 XXXY 1.3626 XXYY -150.5199 + XYYY -4.0933 YYYY -334.3806 XXXZ 6.9255 + XXYZ -0.0168 XYYZ 0.9202 YYYZ -0.3195 + XXZZ -99.1246 XYZZ 0.7963 YYZZ -72.6585 + XZZZ -2.1982 YZZZ 1.0286 ZZZZ -88.5800 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732841 2.6790309 6.2378862 -1.2823507 -6.5622450 -7.3633806 + 2 6.8251016 0.7115772 -5.3537218 1.4448156 5.1624816 -12.4697214 + 3 -0.8989312 3.9009410 -0.5917023 -4.4884279 0.9191344 1.9447406 + 7 8 9 10 11 12 + 1 2.1462573 0.5805224 -0.4629871 0.0585961 1.0101360 2.2115207 + 2 0.8426510 0.8565814 2.1733674 0.0631404 -0.5868811 -0.3002388 + 3 0.6096186 -2.0996835 0.6314984 2.6197477 -2.0476636 0.8615787 + 13 14 15 16 17 + 1 0.0564501 -0.1032438 -0.8886887 -0.2679910 -2.3227969 + 2 -2.2647710 0.0510059 0.5870475 2.2115362 0.0460281 + 3 0.5059701 -2.6513075 2.1312910 -0.6359501 -0.7108543 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732841 2.6790309 6.2378862 -1.2823507 -6.5622450 -7.3633806 + 2 6.8251016 0.7115772 -5.3537218 1.4448156 5.1624816 -12.4697214 + 3 -0.8989312 3.9009410 -0.5917023 -4.4884279 0.9191344 1.9447406 + 7 8 9 10 11 12 + 1 2.1462573 0.5805224 -0.4629871 0.0585961 1.0101360 2.2115207 + 2 0.8426510 0.8565814 2.1733674 0.0631404 -0.5868811 -0.3002388 + 3 0.6096186 -2.0996835 0.6314984 2.6197477 -2.0476636 0.8615787 + 13 14 15 16 17 + 1 0.0564501 -0.1032438 -0.8886887 -0.2679910 -2.3227969 + 2 -2.2647710 0.0510059 0.5870475 2.2115362 0.0460281 + 3 0.5059701 -2.6513075 2.1312910 -0.6359501 -0.7108543 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5525784 -7.2312220 -9.4807572 3.3389331 10.5925826 14.7157119 + 2 -8.9562955 -1.8802969 6.5642860 -4.6060984 -6.9972219 24.6626897 + 3 0.3470924 -4.8170259 0.9080344 6.1816492 -1.0680202 -4.0755036 + 7 8 9 10 11 12 + 1 -6.3793052 -1.0839351 2.3192624 0.5013796 -2.4331977 -6.3180881 + 2 -1.8840808 -2.0341795 -6.0418392 0.0058270 1.4099387 0.4117207 + 3 -1.8517921 6.2280377 -1.8146901 -8.0194830 6.0882779 -2.5727153 + 13 14 15 16 17 + 1 0.7989563 -0.1441558 1.8284889 -0.2596428 6.7875677 + 2 6.6147065 -0.0847079 -1.2738497 -6.4075219 0.4969231 + 3 -1.4699140 8.1691793 -6.4188645 1.8951781 2.2905597 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977177 0.1253167 -0.2267441 0.1559219 0.1741685 -0.3075789 + 2 -0.3587687 0.0675516 0.2951115 0.4396838 -0.2195345 -0.6475961 + 3 0.1006843 -0.1401556 0.0159907 0.0370246 -0.0426620 0.2152215 + 7 8 9 10 11 12 + 1 0.4692959 0.0135132 -0.2635000 -0.0758765 0.0922185 0.4380883 + 2 0.0588590 0.0552694 0.3821981 -0.0104138 -0.0281530 0.0408024 + 3 0.1597536 -0.4642422 0.1496995 0.4589810 -0.4572677 0.2133474 + 13 14 15 16 17 + 1 -0.1753315 0.0486002 -0.0375982 0.1332000 -0.4659763 + 2 -0.4427297 0.0139908 0.0247588 0.4443842 -0.1154138 + 3 0.1166027 -0.4959075 0.4809241 -0.1550120 -0.1929823 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3604505 4.4534362 3.4258234 -2.2108134 -4.1684701 -7.0788348 + 2 2.4227010 1.1105892 -1.4486998 2.7648997 2.0088112 -11.6158091 + 3 0.4715720 1.0200769 -0.3282337 -1.7042230 0.1812449 1.9388385 + 7 8 9 10 11 12 + 1 3.8455197 0.4927721 -1.6379408 -0.4979916 1.3480571 3.7454142 + 2 0.9935849 1.1335660 3.5536628 -0.0604456 -0.8015132 -0.1460279 + 3 1.1099233 -3.7447212 1.0592088 5.0285187 -3.6629630 1.5347631 + 13 14 15 16 17 + 1 -0.7096282 0.2063476 -0.9098347 0.4163138 -4.0806210 + 2 -3.9851912 0.0209579 0.6672788 3.8285687 -0.4469333 + 3 0.8672959 -5.1104341 3.8902299 -1.1308050 -1.4202921 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3604505 4.4534362 3.4258234 -2.2108134 -4.1684701 -7.0788348 + 2 2.4227010 1.1105892 -1.4486998 2.7648997 2.0088112 -11.6158091 + 3 0.4715720 1.0200769 -0.3282337 -1.7042230 0.1812449 1.9388385 + 7 8 9 10 11 12 + 1 3.8455197 0.4927721 -1.6379408 -0.4979916 1.3480571 3.7454142 + 2 0.9935849 1.1335660 3.5536628 -0.0604456 -0.8015132 -0.1460279 + 3 1.1099233 -3.7447212 1.0592088 5.0285187 -3.6629630 1.5347631 + 13 14 15 16 17 + 1 -0.7096282 0.2063476 -0.9098347 0.4163138 -4.0806210 + 2 -3.9851912 0.0209579 0.6672788 3.8285687 -0.4469333 + 3 0.8672959 -5.1104341 3.8902299 -1.1308050 -1.4202921 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165651 -0.0264832 0.0436146 -0.0017201 -0.0360537 0.0340761 + 2 0.0672950 -0.0094135 -0.0571469 -0.0432521 0.0453664 0.0704527 + 3 -0.0203655 0.0361151 -0.0040060 -0.0259311 0.0102567 -0.0233176 + 7 8 9 10 11 12 + 1 -0.0817583 -0.0028661 0.0451648 0.0138475 -0.0172187 -0.0769571 + 2 -0.0110310 -0.0112392 -0.0673883 0.0018759 0.0066101 -0.0063154 + 3 -0.0274959 0.0805944 -0.0257054 -0.0877415 0.0795957 -0.0369691 + 13 14 15 16 17 + 1 0.0297037 -0.0075205 0.0076505 -0.0218852 0.0818409 + 2 0.0781579 -0.0012347 -0.0051965 -0.0769578 0.0194173 + 3 -0.0200264 0.0883965 -0.0835654 0.0265918 0.0335735 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000035 0.0000785 -0.0001771 -0.0000292 -0.0000177 -0.0000063 + 2 0.0000333 0.0000076 -0.0001710 0.0000486 -0.0000971 0.0000158 + 3 0.0000521 -0.0000484 0.0000831 0.0000919 -0.0000463 -0.0000206 + 7 8 9 10 11 12 + 1 0.0000095 0.0000066 -0.0000008 -0.0000450 -0.0000048 -0.0000220 + 2 -0.0000170 -0.0000018 0.0000008 -0.0000161 0.0000015 -0.0000590 + 3 0.0000075 -0.0000149 0.0000111 0.0000230 -0.0000207 0.0000048 + 13 14 15 16 17 + 1 0.0001504 0.0000276 0.0000177 -0.0000052 0.0000144 + 2 0.0001725 0.0000121 0.0000391 0.0000093 0.0000215 + 3 -0.0000717 -0.0000733 0.0000150 0.0000029 0.0000045 + Max gradient component = 1.771E-04 + RMS gradient = 5.923E-05 + Gradient time: CPU 72.81 s wall 72.75 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1931214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3951064687 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022629833 7.57E-06 + 2 -272.2021814657 1.20E-06 + 3 -272.2021814845 7.47E-07 + 4 -272.2021814912 1.89E-07 + 5 -272.2021814912 5.25E-08 + 6 -272.2021814915 1.93E-08 + 7 -272.2021814916 8.11E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 484.27 s wall 487.00 s + SCF energy in the final basis set = -272.2021814916 + Total energy in the final basis set = -272.2021814916 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.702 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.538 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.609 + 5.640 5.651 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.407 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.513 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.594 + 5.610 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680265 -0.004108 + 2 C -0.090346 0.030019 + 3 C -0.636347 0.005481 + 4 C -0.274197 -0.056285 + 5 C -0.664283 0.077189 + 6 O -0.117564 0.890919 + 7 H 0.206783 0.001979 + 8 H 0.225393 0.000002 + 9 H 0.190139 -0.000584 + 10 H 0.277703 0.001829 + 11 H 0.205995 -0.000020 + 12 H 0.197534 -0.001244 + 13 H 0.208459 0.001336 + 14 H 0.300225 0.037389 + 15 H 0.225613 -0.003854 + 16 H 0.206786 0.020670 + 17 H 0.218373 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7349 Y -2.0354 Z 0.2734 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1472 XY -3.4493 YY -42.8248 + XZ 0.4720 YZ 0.4427 ZZ -39.4127 + Octopole Moments (Debye-Ang^2) + XXX 5.7457 XXY -3.6689 XYY -2.2150 + YYY 0.2007 XXZ -1.1718 XYZ 0.1743 + YYZ 0.0391 XZZ 1.8595 YZZ 1.0310 + ZZZ 0.2013 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2457 XXXY 1.3609 XXYY -150.4960 + XYYY -4.1163 YYYY -334.3342 XXXZ 6.9273 + XXYZ -0.0219 XYYZ 0.9251 YYYZ -0.3233 + XXZZ -99.1281 XYZZ 0.7968 YYZZ -72.6533 + XZZZ -2.1979 YZZZ 1.0264 ZZZZ -88.5790 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732044 2.6787637 6.2364832 -1.2822751 -6.5622206 -7.3628970 + 2 6.8251054 0.7113484 -5.3511097 1.4445768 5.1624115 -12.4699273 + 3 -0.8989315 3.9009324 -0.5924730 -4.4883526 0.9191385 1.9448057 + 7 8 9 10 11 12 + 1 2.1462493 0.5805124 -0.4629937 0.0585688 1.0100713 2.2116034 + 2 0.8426600 0.8565821 2.1733649 0.0631154 -0.5868264 -0.3000966 + 3 0.6096186 -2.0996838 0.6314983 2.6197339 -2.0477419 0.8616069 + 13 14 15 16 17 + 1 0.0576422 -0.1032440 -0.8886854 -0.2679914 -2.3227916 + 2 -2.2667786 0.0509864 0.5870377 2.2115289 0.0460211 + 3 0.5066526 -2.6512902 2.1312879 -0.6359490 -0.7108528 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732044 2.6787637 6.2364832 -1.2822751 -6.5622206 -7.3628970 + 2 6.8251054 0.7113484 -5.3511097 1.4445768 5.1624115 -12.4699273 + 3 -0.8989315 3.9009324 -0.5924730 -4.4883526 0.9191385 1.9448057 + 7 8 9 10 11 12 + 1 2.1462493 0.5805124 -0.4629937 0.0585688 1.0100713 2.2116034 + 2 0.8426600 0.8565821 2.1733649 0.0631154 -0.5868264 -0.3000966 + 3 0.6096186 -2.0996838 0.6314983 2.6197339 -2.0477419 0.8616069 + 13 14 15 16 17 + 1 0.0576422 -0.1032440 -0.8886854 -0.2679914 -2.3227916 + 2 -2.2667786 0.0509864 0.5870377 2.2115289 0.0460211 + 3 0.5066526 -2.6512902 2.1312879 -0.6359490 -0.7108528 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5521165 -7.2319022 -9.4688959 3.3396960 10.5919779 14.7144493 + 2 -8.9567350 -1.8810186 6.5553849 -4.6074608 -6.9967488 24.6634329 + 3 0.3466721 -4.8175619 0.9122350 6.1828051 -1.0680969 -4.0759438 + 7 8 9 10 11 12 + 1 -6.3793190 -1.0838277 2.3191726 0.5013032 -2.4325699 -6.3162041 + 2 -1.8842028 -2.0341439 -6.0420252 0.0057643 1.4102729 0.4150370 + 3 -1.8518156 6.2281463 -1.8146580 -8.0195991 6.0878959 -2.5737268 + 13 14 15 16 17 + 1 0.7860762 -0.1441945 1.8284625 -0.2596785 6.7875706 + 2 6.6211693 -0.0843928 -1.2738161 -6.4074979 0.4969806 + 3 -1.4719858 8.1686871 -6.4188214 1.8951876 2.2905803 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977215 0.1254167 -0.2277027 0.1558958 0.1742067 -0.3075493 + 2 -0.3587493 0.0675108 0.2960591 0.4397936 -0.2195618 -0.6476335 + 3 0.1007026 -0.1401307 0.0156369 0.0369723 -0.0426554 0.2152457 + 7 8 9 10 11 12 + 1 0.4692999 0.0135088 -0.2634964 -0.0758700 0.0921747 0.4379761 + 2 0.0588701 0.0552634 0.3822109 -0.0104098 -0.0281998 0.0405785 + 3 0.1597546 -0.4642542 0.1497000 0.4589884 -0.4572187 0.2134160 + 13 14 15 16 17 + 1 -0.1743647 0.0485963 -0.0375973 0.1332022 -0.4659754 + 2 -0.4434287 0.0139722 0.0247581 0.4443841 -0.1154178 + 3 0.1168152 -0.4958974 0.4809219 -0.1550129 -0.1929841 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3600795 4.4542700 3.4164756 -2.2116429 -4.1679206 -7.0780733 + 2 2.4231136 1.1115235 -1.4428561 2.7664144 2.0084302 -11.6163168 + 3 0.4719749 1.0206290 -0.3314804 -1.7054156 0.1813110 1.9391945 + 7 8 9 10 11 12 + 1 3.8455372 0.4926784 -1.6378488 -0.4978953 1.3475375 3.7435632 + 2 0.9936876 1.1335353 3.5538365 -0.0603575 -0.8018507 -0.1492287 + 3 1.1099453 -3.7448192 1.0591762 5.0286434 -3.6625447 1.5356603 + 13 14 15 16 17 + 1 -0.6990564 0.2063911 -0.9098124 0.4163477 -4.0806304 + 2 -3.9894363 0.0206774 0.6672557 3.8285521 -0.4469802 + 3 0.8686247 -5.1099636 3.8901917 -1.1308147 -1.4203128 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3600795 4.4542700 3.4164756 -2.2116429 -4.1679206 -7.0780733 + 2 2.4231136 1.1115235 -1.4428561 2.7664144 2.0084302 -11.6163168 + 3 0.4719749 1.0206290 -0.3314804 -1.7054156 0.1813110 1.9391945 + 7 8 9 10 11 12 + 1 3.8455372 0.4926784 -1.6378488 -0.4978953 1.3475375 3.7435632 + 2 0.9936876 1.1335353 3.5538365 -0.0603575 -0.8018507 -0.1492287 + 3 1.1099453 -3.7448192 1.0591762 5.0286434 -3.6625447 1.5356603 + 13 14 15 16 17 + 1 -0.6990564 0.2063911 -0.9098124 0.4163477 -4.0806304 + 2 -3.9894363 0.0206774 0.6672557 3.8285521 -0.4469802 + 3 0.8686247 -5.1099636 3.8901917 -1.1308147 -1.4203128 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165683 -0.0265002 0.0437863 -0.0017094 -0.0360608 0.0340651 + 2 0.0672889 -0.0094283 -0.0573113 -0.0432732 0.0453711 0.0704606 + 3 -0.0203709 0.0361084 -0.0039349 -0.0259154 0.0102557 -0.0233225 + 7 8 9 10 11 12 + 1 -0.0817588 -0.0028648 0.0451632 0.0138458 -0.0172089 -0.0769234 + 2 -0.0110328 -0.0112383 -0.0673913 0.0018751 0.0066174 -0.0062599 + 3 -0.0274962 0.0805961 -0.0257050 -0.0877439 0.0795870 -0.0369839 + 13 14 15 16 17 + 1 0.0295132 -0.0075209 0.0076501 -0.0218858 0.0818411 + 2 0.0782887 -0.0012307 -0.0051962 -0.0769577 0.0194181 + 3 -0.0200664 0.0883910 -0.0835650 0.0265920 0.0335739 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000144 0.0000480 0.0001464 -0.0000355 -0.0000174 -0.0000052 + 2 0.0000236 -0.0000643 0.0001669 0.0000507 -0.0000979 0.0000158 + 3 0.0000472 -0.0000228 -0.0000164 0.0000939 -0.0000470 -0.0000205 + 7 8 9 10 11 12 + 1 0.0000086 0.0000070 -0.0000031 -0.0000475 0.0000047 0.0000152 + 2 -0.0000179 -0.0000013 -0.0000041 -0.0000125 0.0000134 0.0000304 + 3 0.0000067 -0.0000148 0.0000116 0.0000227 -0.0000223 -0.0000277 + 13 14 15 16 17 + 1 -0.0001895 0.0000279 0.0000175 -0.0000057 0.0000142 + 2 -0.0001857 0.0000125 0.0000391 0.0000095 0.0000217 + 3 0.0000402 -0.0000732 0.0000151 0.0000029 0.0000045 + Max gradient component = 1.895E-04 + RMS gradient = 5.817E-05 + Gradient time: CPU 72.55 s wall 72.55 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0462612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3909350948 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2020133361 1.03E-05 + 2 -272.2021811775 1.73E-06 + 3 -272.2021812122 1.12E-06 + 4 -272.2021812268 2.73E-07 + 5 -272.2021812278 7.66E-08 + 6 -272.2021812279 3.29E-08 + 7 -272.2021812278 1.00E-08 + 8 -272.2021812291 3.66E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 550.58 s wall 555.10 s + SCF energy in the final basis set = -272.2021812291 + Total energy in the final basis set = -272.2021812291 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.227 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.369 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.544 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.710 3.734 + 3.746 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.002 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.547 5.564 5.585 5.608 + 5.640 5.649 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.066 24.116 24.180 24.238 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.006 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.129 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.537 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.771 3.794 3.812 3.856 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.245 4.293 4.323 4.363 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.608 5.640 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680263 -0.004108 + 2 C -0.090516 0.030006 + 3 C -0.635734 0.005522 + 4 C -0.274196 -0.056271 + 5 C -0.664319 0.077183 + 6 O -0.117592 0.890908 + 7 H 0.206785 0.001980 + 8 H 0.225390 0.000003 + 9 H 0.190145 -0.000584 + 10 H 0.277707 0.001826 + 11 H 0.206041 -0.000023 + 12 H 0.197552 -0.001247 + 13 H 0.207994 0.001322 + 14 H 0.300236 0.037386 + 15 H 0.225615 -0.003853 + 16 H 0.206785 0.020669 + 17 H 0.218371 -0.000718 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0361 Z 0.2736 + Tot 2.1819 + Quadrupole Moments (Debye-Ang) + XX -40.1475 XY -3.4471 YY -42.8270 + XZ 0.4715 YZ 0.4433 ZZ -39.4140 + Octopole Moments (Debye-Ang^2) + XXX 5.7430 XXY -3.6757 XYY -2.2089 + YYY 0.1900 XXZ -1.1708 XYZ 0.1728 + YYZ 0.0401 XZZ 1.8605 YZZ 1.0271 + ZZZ 0.2024 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2271 XXXY 1.3718 XXYY -150.5160 + XYYY -4.0968 YYYY -334.3797 XXXZ 6.9266 + XXYZ -0.0182 XYYZ 0.9221 YYYZ -0.3207 + XXZZ -99.1285 XYZZ 0.8002 YYZZ -72.6635 + XZZZ -2.1989 YZZZ 1.0299 ZZZZ -88.5810 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732423 2.6790115 6.2358821 -1.2821935 -6.5621977 -7.3630357 + 2 6.8250251 0.7111678 -5.3541280 1.4446621 5.1624355 -12.4697162 + 3 -0.8989195 3.9009197 -0.5912078 -4.4883532 0.9191385 1.9447820 + 7 8 9 10 11 12 + 1 2.1462488 0.5805171 -0.4629892 0.0585949 1.0100764 2.2114910 + 2 0.8426461 0.8565739 2.1733595 0.0631081 -0.5868473 -0.3001738 + 3 0.6096185 -2.0996784 0.6314983 2.6197200 -2.0476409 0.8615818 + 13 14 15 16 17 + 1 0.0580465 -0.1032342 -0.8886821 -0.2679876 -2.3227907 + 2 -2.2637036 0.0509949 0.5870413 2.2115299 0.0460248 + 3 0.5053446 -2.6512896 2.1312879 -0.6359488 -0.7108530 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732423 2.6790115 6.2358821 -1.2821935 -6.5621977 -7.3630357 + 2 6.8250251 0.7111678 -5.3541280 1.4446621 5.1624355 -12.4697162 + 3 -0.8989195 3.9009197 -0.5912078 -4.4883532 0.9191385 1.9447820 + 7 8 9 10 11 12 + 1 2.1462488 0.5805171 -0.4629892 0.0585949 1.0100764 2.2114910 + 2 0.8426461 0.8565739 2.1733595 0.0631081 -0.5868473 -0.3001738 + 3 0.6096185 -2.0996784 0.6314983 2.6197200 -2.0476409 0.8615818 + 13 14 15 16 17 + 1 0.0580465 -0.1032342 -0.8886821 -0.2679876 -2.3227907 + 2 -2.2637036 0.0509949 0.5870413 2.2115299 0.0460248 + 3 0.5053446 -2.6512896 2.1312879 -0.6359488 -0.7108530 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5520097 -7.2330696 -9.4711487 3.3396571 10.5924758 14.7148118 + 2 -8.9568251 -1.8809426 6.5634764 -4.6075893 -6.9970574 24.6628970 + 3 0.3466965 -4.8172166 0.9073057 6.1830543 -1.0680757 -4.0757533 + 7 8 9 10 11 12 + 1 -6.3792766 -1.0838747 2.3192094 0.5013164 -2.4329387 -6.3173357 + 2 -1.8840275 -2.0340757 -6.0420513 0.0056821 1.4098301 0.4127770 + 3 -1.8518204 6.2280993 -1.8146644 -8.0195569 6.0883500 -2.5731445 + 13 14 15 16 17 + 1 0.7900664 -0.1442361 1.8284482 -0.2596740 6.7875788 + 2 6.6166692 -0.0844119 -1.2738196 -6.4074855 0.4969543 + 3 -1.4689251 8.1687305 -6.4188282 1.8951673 2.2905815 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977440 0.1254601 -0.2275342 0.1558471 0.1741613 -0.3075557 + 2 -0.3587177 0.0675944 0.2951239 0.4398058 -0.2195403 -0.6476182 + 3 0.1007042 -0.1401363 0.0160780 0.0369288 -0.0426574 0.2152357 + 7 8 9 10 11 12 + 1 0.4692999 0.0135111 -0.2634995 -0.0758749 0.0922107 0.4380475 + 2 0.0588567 0.0552615 0.3822162 -0.0104016 -0.0281357 0.0407527 + 3 0.1597565 -0.4642536 0.1497003 0.4589910 -0.4572752 0.2133662 + 13 14 15 16 17 + 1 -0.1745613 0.0486040 -0.0375965 0.1332020 -0.4659777 + 2 -0.4428928 0.0139709 0.0247581 0.4443825 -0.1154163 + 3 0.1165223 -0.4958871 0.4809222 -0.1550113 -0.1929844 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3599567 4.4551530 3.4188589 -2.2116407 -4.1684022 -7.0782971 + 2 2.4232549 1.1115475 -1.4477703 2.7664472 2.0086961 -11.6160030 + 3 0.4719347 1.0202989 -0.3280138 -1.7056256 0.1812912 1.9390360 + 7 8 9 10 11 12 + 1 3.8454955 0.4927187 -1.6378876 -0.4979299 1.3478688 3.7447389 + 2 0.9935385 1.1334767 3.5538634 -0.0602753 -0.8014463 -0.1470758 + 3 1.1099487 -3.7447776 1.0591834 5.0286119 -3.6630541 1.5351620 + 13 14 15 16 17 + 1 -0.7029492 0.2064162 -0.9098021 0.4163393 -4.0806374 + 2 -3.9877797 0.0206891 0.6672555 3.8285402 -0.4469588 + 3 0.8669340 -5.1100184 3.8901982 -1.1307960 -1.4203135 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3599567 4.4551530 3.4188589 -2.2116407 -4.1684022 -7.0782971 + 2 2.4232549 1.1115475 -1.4477703 2.7664472 2.0086961 -11.6160030 + 3 0.4719347 1.0202989 -0.3280138 -1.7056256 0.1812912 1.9390360 + 7 8 9 10 11 12 + 1 3.8454955 0.4927187 -1.6378876 -0.4979299 1.3478688 3.7447389 + 2 0.9935385 1.1334767 3.5538634 -0.0602753 -0.8014463 -0.1470758 + 3 1.1099487 -3.7447776 1.0591834 5.0286119 -3.6630541 1.5351620 + 13 14 15 16 17 + 1 -0.7029492 0.2064162 -0.9098021 0.4163393 -4.0806374 + 2 -3.9877797 0.0206891 0.6672555 3.8285402 -0.4469588 + 3 0.8669340 -5.1100184 3.8901982 -1.1307960 -1.4203135 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165715 -0.0265103 0.0437612 -0.0017052 -0.0360538 0.0340707 + 2 0.0672860 -0.0094335 -0.0571607 -0.0432751 0.0453680 0.0704567 + 3 -0.0203705 0.0361122 -0.0040163 -0.0259112 0.0102561 -0.0233203 + 7 8 9 10 11 12 + 1 -0.0817584 -0.0028654 0.0451639 0.0138467 -0.0172155 -0.0769462 + 2 -0.0110305 -0.0112377 -0.0673920 0.0018736 0.0066091 -0.0062982 + 3 -0.0274963 0.0805957 -0.0257051 -0.0877438 0.0795977 -0.0369760 + 13 14 15 16 17 + 1 0.0295564 -0.0075213 0.0076501 -0.0218856 0.0818412 + 2 0.0782011 -0.0012308 -0.0051962 -0.0769575 0.0194178 + 3 -0.0200141 0.0883914 -0.0835651 0.0265917 0.0335739 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000169 0.0000447 -0.0001807 -0.0000353 -0.0000167 -0.0000060 + 2 0.0000231 -0.0000664 -0.0004587 0.0000507 -0.0000981 0.0000163 + 3 0.0000454 -0.0000222 0.0001459 0.0000931 -0.0000473 -0.0000198 + 7 8 9 10 11 12 + 1 0.0000093 0.0000068 -0.0000029 -0.0000468 0.0000016 -0.0000045 + 2 -0.0000167 -0.0000013 -0.0000042 -0.0000132 0.0000100 -0.0000182 + 3 0.0000070 -0.0000146 0.0000125 0.0000222 -0.0000225 -0.0000106 + 13 14 15 16 17 + 1 0.0001588 0.0000287 0.0000176 -0.0000059 0.0000142 + 2 0.0004941 0.0000123 0.0000391 0.0000097 0.0000218 + 3 -0.0001383 -0.0000732 0.0000151 0.0000029 0.0000045 + Max gradient component = 4.941E-04 + RMS gradient = 1.086E-04 + Gradient time: CPU 72.53 s wall 72.56 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0442612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3994984857 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2024381701 1.44E-05 + 2 -272.2021811037 2.41E-06 + 3 -272.2021811704 1.61E-06 + 4 -272.2021812004 3.86E-07 + 5 -272.2021812015 1.18E-07 + 6 -272.2021812016 4.78E-08 + 7 -272.2021812018 1.39E-08 + 8 -272.2021812011 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 544.00 s wall 547.78 s + SCF energy in the final basis set = -272.2021812011 + Total energy in the final basis set = -272.2021812011 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.702 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.996 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.538 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.488 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.609 + 5.641 5.651 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.407 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.384 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.508 5.550 5.577 5.594 + 5.610 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.067 24.115 24.181 24.238 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680295 -0.004107 + 2 C -0.090648 0.030022 + 3 C -0.636281 0.005498 + 4 C -0.273974 -0.056282 + 5 C -0.664202 0.077194 + 6 O -0.117601 0.890896 + 7 H 0.206767 0.001980 + 8 H 0.225392 0.000002 + 9 H 0.190142 -0.000585 + 10 H 0.277720 0.001828 + 11 H 0.205996 -0.000023 + 12 H 0.197484 -0.001245 + 13 H 0.208513 0.001332 + 14 H 0.300210 0.037393 + 15 H 0.225608 -0.003854 + 16 H 0.206787 0.020670 + 17 H 0.218380 -0.000720 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7346 Y -2.0353 Z 0.2734 + Tot 2.1810 + Quadrupole Moments (Debye-Ang) + XX -40.1463 XY -3.4482 YY -42.8270 + XZ 0.4717 YZ 0.4428 ZZ -39.4121 + Octopole Moments (Debye-Ang^2) + XXX 5.7381 XXY -3.6701 XYY -2.2096 + YYY 0.2001 XXZ -1.1709 XYZ 0.1735 + YYZ 0.0397 XZZ 1.8580 YZZ 1.0330 + ZZZ 0.2012 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2101 XXXY 1.3519 XXYY -150.4998 + XYYY -4.1127 YYYY -334.3350 XXXZ 6.9262 + XXYZ -0.0205 XYYZ 0.9232 YYYZ -0.3221 + XXZZ -99.1243 XYZZ 0.7929 YYZZ -72.6484 + XZZZ -2.1973 YZZZ 1.0252 ZZZZ -88.5781 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732462 2.6787827 6.2384942 -1.2824324 -6.5622679 -7.3632416 + 2 6.8251820 0.7117583 -5.3506999 1.4447301 5.1624576 -12.4699328 + 3 -0.8989432 3.9009538 -0.5929703 -4.4884273 0.9191344 1.9447643 + 7 8 9 10 11 12 + 1 2.1462578 0.5805178 -0.4629916 0.0585699 1.0101310 2.2116332 + 2 0.8426649 0.8565897 2.1733729 0.0631478 -0.5868602 -0.3001617 + 3 0.6096187 -2.0996890 0.6314984 2.6197616 -2.0477646 0.8616038 + 13 14 15 16 17 + 1 0.0560389 -0.1032537 -0.8886920 -0.2679948 -2.3227977 + 2 -2.2678496 0.0509973 0.5870439 2.2115352 0.0460244 + 3 0.5072809 -2.6513081 2.1312909 -0.6359503 -0.7108541 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732462 2.6787827 6.2384942 -1.2824324 -6.5622679 -7.3632416 + 2 6.8251820 0.7117583 -5.3506999 1.4447301 5.1624576 -12.4699328 + 3 -0.8989432 3.9009538 -0.5929703 -4.4884273 0.9191344 1.9447643 + 7 8 9 10 11 12 + 1 2.1462578 0.5805178 -0.4629916 0.0585699 1.0101310 2.2116332 + 2 0.8426649 0.8565897 2.1733729 0.0631478 -0.5868602 -0.3001617 + 3 0.6096187 -2.0996890 0.6314984 2.6197616 -2.0477646 0.8616038 + 13 14 15 16 17 + 1 0.0560389 -0.1032537 -0.8886920 -0.2679948 -2.3227977 + 2 -2.2678496 0.0509973 0.5870439 2.2115352 0.0460244 + 3 0.5072809 -2.6513081 2.1312909 -0.6359503 -0.7108541 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5526874 -7.2300615 -9.4785163 3.3389634 10.5920817 14.7153583 + 2 -8.9562002 -1.8803810 6.5561917 -4.6059692 -6.9969084 24.6632260 + 3 0.3470667 -4.8173583 0.9129642 6.1813669 -1.0680293 -4.0756772 + 7 8 9 10 11 12 + 1 -6.3793478 -1.0838882 2.3192249 0.5013679 -2.4328293 -6.3169553 + 2 -1.8842575 -2.0342486 -6.0418128 0.0059106 1.4103807 0.4139803 + 3 -1.8517865 6.2280853 -1.8146838 -8.0195239 6.0878226 -2.5732969 + 13 14 15 16 17 + 1 0.7949814 -0.1441066 1.8285024 -0.2596471 6.7875597 + 2 6.6192031 -0.0846823 -1.2738465 -6.4075356 0.4969498 + 3 -1.4729781 8.1691332 -6.4188581 1.8951960 2.2905573 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976952 0.1252731 -0.2269114 0.1559716 0.1742142 -0.3075730 + 2 -0.3588009 0.0674685 0.2960463 0.4396717 -0.2195564 -0.6476114 + 3 0.1006828 -0.1401509 0.0155494 0.0370703 -0.0426608 0.2152305 + 7 8 9 10 11 12 + 1 0.4692960 0.0135109 -0.2634968 -0.0758716 0.0921825 0.4380168 + 2 0.0588725 0.0552714 0.3821929 -0.0104222 -0.0282171 0.0406282 + 3 0.1597516 -0.4642429 0.1496992 0.4589784 -0.4572111 0.2133972 + 13 14 15 16 17 + 1 -0.1751362 0.0485919 -0.0375989 0.1332002 -0.4659741 + 2 -0.4432647 0.0139919 0.0247589 0.4443857 -0.1154153 + 3 0.1168958 -0.4959178 0.4809237 -0.1550134 -0.1929820 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3605755 4.4525607 3.4234455 -2.2108079 -4.1679856 -7.0786196 + 2 2.4225549 1.1105723 -1.4437839 2.7648664 2.0085407 -11.6161232 + 3 0.4716133 1.0203950 -0.3316986 -1.7039821 0.1812534 1.9389809 + 7 8 9 10 11 12 + 1 3.8455615 0.4927318 -1.6379014 -0.4979585 1.3477261 3.7442372 + 2 0.9937353 1.1336255 3.5536356 -0.0605292 -0.8019169 -0.1481802 + 3 1.1099191 -3.7447633 1.0592017 5.0285489 -3.6624523 1.5352607 + 13 14 15 16 17 + 1 -0.7057442 0.2063154 -0.9098443 0.4163220 -4.0806143 + 2 -3.9868434 0.0209400 0.6672793 3.8285818 -0.4469550 + 3 0.8689877 -5.1103766 3.8902238 -1.1308215 -1.4202902 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3605755 4.4525607 3.4234455 -2.2108079 -4.1679856 -7.0786196 + 2 2.4225549 1.1105723 -1.4437839 2.7648664 2.0085407 -11.6161232 + 3 0.4716133 1.0203950 -0.3316986 -1.7039821 0.1812534 1.9389809 + 7 8 9 10 11 12 + 1 3.8455615 0.4927318 -1.6379014 -0.4979585 1.3477261 3.7442372 + 2 0.9937353 1.1336255 3.5536356 -0.0605292 -0.8019169 -0.1481802 + 3 1.1099191 -3.7447633 1.0592017 5.0285489 -3.6624523 1.5352607 + 13 14 15 16 17 + 1 -0.7057442 0.2063154 -0.9098443 0.4163220 -4.0806143 + 2 -3.9868434 0.0209400 0.6672793 3.8285818 -0.4469550 + 3 0.8689877 -5.1103766 3.8902238 -1.1308215 -1.4202902 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165618 -0.0264732 0.0436395 -0.0017244 -0.0360608 0.0340706 + 2 0.0672980 -0.0094084 -0.0572976 -0.0432502 0.0453696 0.0704566 + 3 -0.0203659 0.0361115 -0.0039246 -0.0259358 0.0102565 -0.0233196 + 7 8 9 10 11 12 + 1 -0.0817588 -0.0028655 0.0451640 0.0138465 -0.0172121 -0.0769343 + 2 -0.0110333 -0.0112398 -0.0673876 0.0018775 0.0066184 -0.0062771 + 3 -0.0274957 0.0805948 -0.0257053 -0.0877416 0.0795850 -0.0369770 + 13 14 15 16 17 + 1 0.0296608 -0.0075200 0.0076505 -0.0218853 0.0818407 + 2 0.0782455 -0.0012345 -0.0051965 -0.0769580 0.0194176 + 3 -0.0200786 0.0883961 -0.0835653 0.0265921 0.0335735 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000009 0.0000818 0.0001515 -0.0000297 -0.0000184 -0.0000053 + 2 0.0000339 0.0000097 0.0004566 0.0000488 -0.0000969 0.0000153 + 3 0.0000538 -0.0000489 -0.0000800 0.0000920 -0.0000459 -0.0000210 + 7 8 9 10 11 12 + 1 0.0000087 0.0000067 -0.0000009 -0.0000457 -0.0000018 -0.0000024 + 2 -0.0000181 -0.0000018 0.0000009 -0.0000155 0.0000048 -0.0000105 + 3 0.0000073 -0.0000150 0.0000102 0.0000235 -0.0000204 -0.0000123 + 13 14 15 16 17 + 1 -0.0001994 0.0000270 0.0000177 -0.0000050 0.0000143 + 2 -0.0005092 0.0000124 0.0000391 0.0000091 0.0000214 + 3 0.0001077 -0.0000733 0.0000150 0.0000029 0.0000045 + Max gradient component = 5.092E-04 + RMS gradient = 1.084E-04 + Gradient time: CPU 73.67 s wall 73.51 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2613931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3961702253 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2020795668 5.77E-06 + 2 -272.2021815851 9.54E-07 + 3 -272.2021815961 6.73E-07 + 4 -272.2021816014 1.53E-07 + 5 -272.2021816017 5.46E-08 + 6 -272.2021816020 2.25E-08 + 7 -272.2021816013 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 481.71 s wall 485.52 s + SCF energy in the final basis set = -272.2021816013 + Total energy in the final basis set = -272.2021816013 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.702 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.170 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.538 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.488 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.609 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.160 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.594 + 5.610 5.640 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680257 -0.004109 + 2 C -0.090361 0.030014 + 3 C -0.636408 0.005511 + 4 C -0.274128 -0.056273 + 5 C -0.664245 0.077188 + 6 O -0.117597 0.890898 + 7 H 0.206774 0.001980 + 8 H 0.225393 0.000002 + 9 H 0.190137 -0.000584 + 10 H 0.277685 0.001827 + 11 H 0.206145 -0.000023 + 12 H 0.197466 -0.001245 + 13 H 0.208411 0.001327 + 14 H 0.300208 0.037392 + 15 H 0.225614 -0.003854 + 16 H 0.206789 0.020669 + 17 H 0.218373 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7346 Y -2.0355 Z 0.2738 + Tot 2.1813 + Quadrupole Moments (Debye-Ang) + XX -40.1468 XY -3.4477 YY -42.8257 + XZ 0.4717 YZ 0.4445 ZZ -39.4137 + Octopole Moments (Debye-Ang^2) + XXX 5.7395 XXY -3.6727 XYY -2.2106 + YYY 0.1991 XXZ -1.1731 XYZ 0.1717 + YYZ 0.0431 XZZ 1.8604 YZZ 1.0292 + ZZZ 0.1987 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2137 XXXY 1.3607 XXYY -150.5053 + XYYY -4.1098 YYYY -334.3421 XXXZ 6.9336 + XXYZ -0.0200 XYYZ 0.9191 YYYZ -0.3171 + XXZZ -99.1281 XYZZ 0.7978 YYZZ -72.6566 + XZZZ -2.1935 YZZZ 1.0225 ZZZZ -88.5784 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732444 2.6789015 6.2375711 -1.2823506 -6.5622349 -7.3631711 + 2 6.8251153 0.7114457 -5.3515351 1.4447332 5.1624486 -12.4698156 + 3 -0.8988927 3.9010983 -0.5910740 -4.4883184 0.9191598 1.9449067 + 7 8 9 10 11 12 + 1 2.1462533 0.5805176 -0.4629904 0.0585894 1.0101428 2.2115480 + 2 0.8426554 0.8565871 2.1733661 0.0631071 -0.5867918 -0.3001787 + 3 0.6096240 -2.0996808 0.6315018 2.6197470 -2.0477416 0.8616401 + 13 14 15 16 17 + 1 0.0567037 -0.1032526 -0.8886855 -0.2679917 -2.3227950 + 2 -2.2667421 0.0510054 0.5870411 2.2115333 0.0460252 + 3 0.5048333 -2.6512978 2.1312924 -0.6359470 -0.7108511 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732444 2.6789015 6.2375711 -1.2823506 -6.5622349 -7.3631711 + 2 6.8251153 0.7114457 -5.3515351 1.4447332 5.1624486 -12.4698156 + 3 -0.8988927 3.9010983 -0.5910740 -4.4883184 0.9191598 1.9449067 + 7 8 9 10 11 12 + 1 2.1462533 0.5805176 -0.4629904 0.0585894 1.0101428 2.2115480 + 2 0.8426554 0.8565871 2.1733661 0.0631071 -0.5867918 -0.3001787 + 3 0.6096240 -2.0996808 0.6315018 2.6197470 -2.0477416 0.8616401 + 13 14 15 16 17 + 1 0.0567037 -0.1032526 -0.8886855 -0.2679917 -2.3227950 + 2 -2.2667421 0.0510054 0.5870411 2.2115333 0.0460252 + 3 0.5048333 -2.6512978 2.1312924 -0.6359470 -0.7108511 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5525345 -7.2316246 -9.4762424 3.3399981 10.5920913 14.7150183 + 2 -8.9564667 -1.8799968 6.5557217 -4.6072511 -6.9964190 24.6630108 + 3 0.3466888 -4.8171715 0.9019397 6.1831613 -1.0681299 -4.0760610 + 7 8 9 10 11 12 + 1 -6.3793077 -1.0838707 2.3192260 0.5012336 -2.4318269 -6.3177967 + 2 -1.8841179 -2.0341914 -6.0420081 0.0055531 1.4125445 0.4121620 + 3 -1.8518407 6.2281355 -1.8146196 -8.0196746 6.0871395 -2.5731839 + 13 14 15 16 17 + 1 0.7933118 -0.1440487 1.8284796 -0.2596635 6.7875570 + 2 6.6205122 -0.0846700 -1.2738406 -6.4074966 0.4969538 + 3 -1.4621713 8.1689151 -6.4188465 1.8951501 2.2905690 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977067 0.1254036 -0.2271536 0.1558716 0.1742063 -0.3075625 + 2 -0.3587866 0.0674787 0.2959556 0.4397568 -0.2195881 -0.6476149 + 3 0.1007034 -0.1401870 0.0164264 0.0369363 -0.0426595 0.2152399 + 7 8 9 10 11 12 + 1 0.4693001 0.0135107 -0.2634997 -0.0758704 0.0921311 0.4380718 + 2 0.0588631 0.0552700 0.3822105 -0.0103946 -0.0283346 0.0407585 + 3 0.1597564 -0.4642522 0.1496964 0.4589921 -0.4571607 0.2133804 + 13 14 15 16 17 + 1 -0.1749188 0.0485894 -0.0375982 0.1332013 -0.4659762 + 2 -0.4432896 0.0139882 0.0247593 0.4443840 -0.1154163 + 3 0.1161006 -0.4959020 0.4809239 -0.1550106 -0.1929839 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3604432 4.4538687 3.4221807 -2.2118455 -4.1680204 -7.0783589 + 2 2.4228705 1.1104419 -1.4427347 2.7660794 2.0080845 -11.6160205 + 3 0.4719199 1.0201098 -0.3232874 -1.7057763 0.1813268 1.9392146 + 7 8 9 10 11 12 + 1 3.8455224 0.4927145 -1.6379019 -0.4978456 1.3467730 3.7451140 + 2 0.9936138 1.1335712 3.5538201 -0.0601517 -0.8040105 -0.1464763 + 3 1.1099637 -3.7448127 1.0591381 5.0287029 -3.6618464 1.5351348 + 13 14 15 16 17 + 1 -0.7047961 0.2062588 -0.9098286 0.4163339 -4.0806123 + 2 -3.9888738 0.0209229 0.6672756 3.8285462 -0.4469587 + 3 0.8612685 -5.1101823 3.8902104 -1.1307811 -1.4203032 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3604432 4.4538687 3.4221807 -2.2118455 -4.1680204 -7.0783589 + 2 2.4228705 1.1104419 -1.4427347 2.7660794 2.0080845 -11.6160205 + 3 0.4719199 1.0201098 -0.3232874 -1.7057763 0.1813268 1.9392146 + 7 8 9 10 11 12 + 1 3.8455224 0.4927145 -1.6379019 -0.4978456 1.3467730 3.7451140 + 2 0.9936138 1.1335712 3.5538201 -0.0601517 -0.8040105 -0.1464763 + 3 1.1099637 -3.7448127 1.0591381 5.0287029 -3.6618464 1.5351348 + 13 14 15 16 17 + 1 -0.7047961 0.2062588 -0.9098286 0.4163339 -4.0806123 + 2 -3.9888738 0.0209229 0.6672756 3.8285462 -0.4469587 + 3 0.8612685 -5.1101823 3.8902104 -1.1307811 -1.4203032 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165644 -0.0264938 0.0436788 -0.0017061 -0.0360604 0.0340685 + 2 0.0672937 -0.0094130 -0.0572954 -0.0432676 0.0453766 0.0704562 + 3 -0.0203696 0.0361180 -0.0040936 -0.0259095 0.0102561 -0.0233215 + 7 8 9 10 11 12 + 1 -0.0817586 -0.0028653 0.0451641 0.0138455 -0.0171971 -0.0769505 + 2 -0.0110315 -0.0112393 -0.0673910 0.0018721 0.0066523 -0.0063067 + 3 -0.0274964 0.0805960 -0.0257043 -0.0877444 0.0795741 -0.0369756 + 13 14 15 16 17 + 1 0.0296238 -0.0075191 0.0076504 -0.0218855 0.0818408 + 2 0.0782639 -0.0012341 -0.0051965 -0.0769575 0.0194177 + 3 -0.0199228 0.0883935 -0.0835652 0.0265915 0.0335737 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000108 0.0000554 0.0000346 -0.0000325 -0.0000180 -0.0000058 + 2 0.0000263 -0.0000435 0.0001121 0.0000506 -0.0000973 0.0000161 + 3 0.0000499 -0.0000324 -0.0000889 0.0000934 -0.0000467 -0.0000213 + 7 8 9 10 11 12 + 1 0.0000096 0.0000068 -0.0000018 -0.0000475 0.0000231 -0.0000135 + 2 -0.0000171 -0.0000024 -0.0000025 -0.0000140 0.0000598 -0.0000412 + 3 0.0000069 -0.0000142 0.0000124 0.0000232 -0.0000351 -0.0000042 + 13 14 15 16 17 + 1 -0.0000756 0.0000278 0.0000177 -0.0000054 0.0000143 + 2 -0.0001294 0.0000124 0.0000390 0.0000094 0.0000217 + 3 0.0001083 -0.0000735 0.0000150 0.0000028 0.0000045 + Max gradient component = 1.294E-04 + RMS gradient = 4.655E-05 + Gradient time: CPU 73.74 s wall 73.71 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2633931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3942566469 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021308584 6.08E-06 + 2 -272.2021815263 9.01E-07 + 3 -272.2021815383 4.75E-07 + 4 -272.2021815411 1.32E-07 + 5 -272.2021815413 5.55E-08 + 6 -272.2021815412 1.51E-08 + 7 -272.2021815402 5.91E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 477.63 s wall 480.73 s + SCF energy in the final basis set = -272.2021815402 + Total energy in the final basis set = -272.2021815402 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.650 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680300 -0.004107 + 2 C -0.090803 0.030014 + 3 C -0.635608 0.005509 + 4 C -0.274044 -0.056280 + 5 C -0.664276 0.077190 + 6 O -0.117597 0.890905 + 7 H 0.206777 0.001980 + 8 H 0.225389 0.000003 + 9 H 0.190150 -0.000585 + 10 H 0.277742 0.001828 + 11 H 0.205893 -0.000022 + 12 H 0.197570 -0.001247 + 13 H 0.208097 0.001327 + 14 H 0.300238 0.037390 + 15 H 0.225610 -0.003854 + 16 H 0.206783 0.020670 + 17 H 0.218379 -0.000719 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0359 Z 0.2732 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1470 XY -3.4476 YY -42.8284 + XZ 0.4714 YZ 0.4416 ZZ -39.4124 + Octopole Moments (Debye-Ang^2) + XXX 5.7416 XXY -3.6732 XYY -2.2078 + YYY 0.1910 XXZ -1.1686 XYZ 0.1746 + YYZ 0.0367 XZZ 1.8581 YZZ 1.0309 + ZZZ 0.2050 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2237 XXXY 1.3629 XXYY -150.5105 + XYYY -4.0997 YYYY -334.3727 XXXZ 6.9192 + XXYZ -0.0187 XYYZ 0.9262 YYYZ -0.3257 + XXZZ -99.1246 XYZZ 0.7954 YYZZ -72.6552 + XZZZ -2.2026 YZZZ 1.0325 ZZZZ -88.5807 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732441 2.6788930 6.2368004 -1.2822752 -6.5622307 -7.3631061 + 2 6.8250917 0.7114798 -5.3532976 1.4446591 5.1624445 -12.4698333 + 3 -0.8989700 3.9007751 -0.5930991 -4.4884620 0.9191131 1.9446397 + 7 8 9 10 11 12 + 1 2.1462533 0.5805173 -0.4629904 0.0585755 1.0100646 2.2115761 + 2 0.8426556 0.8565765 2.1733663 0.0631488 -0.5869156 -0.3001567 + 3 0.6096132 -2.0996866 0.6314949 2.6197346 -2.0476639 0.8615454 + 13 14 15 16 17 + 1 0.0573861 -0.1032353 -0.8886886 -0.2679907 -2.3227934 + 2 -2.2648058 0.0509869 0.5870441 2.2115318 0.0460241 + 3 0.5077872 -2.6512999 2.1312864 -0.6359521 -0.7108560 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732441 2.6788930 6.2368004 -1.2822752 -6.5622307 -7.3631061 + 2 6.8250917 0.7114798 -5.3532976 1.4446591 5.1624445 -12.4698333 + 3 -0.8989700 3.9007751 -0.5930991 -4.4884620 0.9191131 1.9446397 + 7 8 9 10 11 12 + 1 2.1462533 0.5805173 -0.4629904 0.0585755 1.0100646 2.2115761 + 2 0.8426556 0.8565765 2.1733663 0.0631488 -0.5869156 -0.3001567 + 3 0.6096132 -2.0996866 0.6314949 2.6197346 -2.0476639 0.8615454 + 13 14 15 16 17 + 1 0.0573861 -0.1032353 -0.8886886 -0.2679907 -2.3227934 + 2 -2.2648058 0.0509869 0.5870441 2.2115318 0.0460241 + 3 0.5077872 -2.6512999 2.1312864 -0.6359521 -0.7108560 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5521553 -7.2315021 -9.4734100 3.3386306 10.5924507 14.7151487 + 2 -8.9565553 -1.8813142 6.5639457 -4.6063288 -6.9975391 24.6631135 + 3 0.3470769 -4.8174141 0.9183250 6.1812861 -1.0679818 -4.0753865 + 7 8 9 10 11 12 + 1 -6.3793158 -1.0838914 2.3192080 0.5014484 -2.4339385 -6.3164956 + 2 -1.8841652 -2.0341315 -6.0418553 0.0060386 1.4076680 0.4145931 + 3 -1.8517666 6.2280473 -1.8147281 -8.0194035 6.0890313 -2.5732602 + 13 14 15 16 17 + 1 0.7917277 -0.1443005 1.8284712 -0.2596574 6.7875814 + 2 6.6153573 -0.0844292 -1.2738246 -6.4075228 0.4969497 + 3 -1.4797198 8.1689468 -6.4188383 1.8952150 2.2905705 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977331 0.1253299 -0.2272932 0.1559465 0.1741702 -0.3075661 + 2 -0.3587323 0.0675833 0.2952152 0.4397222 -0.2195092 -0.6476149 + 3 0.1006834 -0.1400997 0.0152015 0.0370611 -0.0426583 0.2152274 + 7 8 9 10 11 12 + 1 0.4692957 0.0135112 -0.2634966 -0.0758760 0.0922619 0.4379926 + 2 0.0588659 0.0552628 0.3821985 -0.0104291 -0.0280182 0.0406225 + 3 0.1597518 -0.4642441 0.1497030 0.4589770 -0.4573253 0.2133831 + 13 14 15 16 17 + 1 -0.1747781 0.0486069 -0.0375973 0.1332008 -0.4659755 + 2 -0.4428682 0.0139748 0.0247576 0.4443842 -0.1154153 + 3 0.1173165 -0.4959026 0.4809220 -0.1550143 -0.1929825 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3600823 4.4538401 3.4201154 -2.2106109 -4.1683529 -7.0785548 + 2 2.4229362 1.1116666 -1.4488169 2.7652542 2.0091451 -11.6161068 + 3 0.4716258 1.0205942 -0.3364241 -1.7038559 0.1812240 1.9388182 + 7 8 9 10 11 12 + 1 3.8455337 0.4927353 -1.6378868 -0.4980406 1.3488194 3.7438636 + 2 0.9936581 1.1335297 3.5536784 -0.0606518 -0.7993543 -0.1487778 + 3 1.1099045 -3.7447266 1.0592465 5.0284555 -3.6636586 1.5352905 + 13 14 15 16 17 + 1 -0.7038927 0.2064789 -0.9098180 0.4163273 -4.0806392 + 2 -3.9857493 0.0207109 0.6672583 3.8285742 -0.4469547 + 3 0.8746459 -5.1102111 3.8902102 -1.1308380 -1.4203012 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3600823 4.4538401 3.4201154 -2.2106109 -4.1683529 -7.0785548 + 2 2.4229362 1.1116666 -1.4488169 2.7652542 2.0091451 -11.6161068 + 3 0.4716258 1.0205942 -0.3364241 -1.7038559 0.1812240 1.9388182 + 7 8 9 10 11 12 + 1 3.8455337 0.4927353 -1.6378868 -0.4980406 1.3488194 3.7438636 + 2 0.9936581 1.1335297 3.5536784 -0.0606518 -0.7993543 -0.1487778 + 3 1.1099045 -3.7447266 1.0592465 5.0284555 -3.6636586 1.5352905 + 13 14 15 16 17 + 1 -0.7038927 0.2064789 -0.9098180 0.4163273 -4.0806392 + 2 -3.9857493 0.0207109 0.6672583 3.8285742 -0.4469547 + 3 0.8746459 -5.1102111 3.8902102 -1.1308380 -1.4203012 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165690 -0.0264897 0.0437221 -0.0017234 -0.0360544 0.0340728 + 2 0.0672903 -0.0094288 -0.0571629 -0.0432580 0.0453610 0.0704571 + 3 -0.0203668 0.0361056 -0.0038474 -0.0259371 0.0102564 -0.0233186 + 7 8 9 10 11 12 + 1 -0.0817585 -0.0028656 0.0451638 0.0138477 -0.0172305 -0.0769301 + 2 -0.0110323 -0.0112383 -0.0673886 0.0018789 0.0065752 -0.0062686 + 3 -0.0274956 0.0805946 -0.0257061 -0.0877410 0.0796086 -0.0369775 + 13 14 15 16 17 + 1 0.0295932 -0.0075223 0.0076502 -0.0218854 0.0818412 + 2 0.0781826 -0.0012312 -0.0051962 -0.0769580 0.0194176 + 3 -0.0201697 0.0883939 -0.0835652 0.0265923 0.0335736 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000070 0.0000711 -0.0000652 -0.0000324 -0.0000171 -0.0000054 + 2 0.0000306 -0.0000133 -0.0001165 0.0000486 -0.0000976 0.0000156 + 3 0.0000494 -0.0000389 0.0001559 0.0000922 -0.0000466 -0.0000198 + 7 8 9 10 11 12 + 1 0.0000085 0.0000067 -0.0000021 -0.0000450 -0.0000231 0.0000066 + 2 -0.0000178 -0.0000007 -0.0000008 -0.0000147 -0.0000449 0.0000125 + 3 0.0000073 -0.0000154 0.0000103 0.0000226 -0.0000079 -0.0000187 + 13 14 15 16 17 + 1 0.0000363 0.0000277 0.0000175 -0.0000055 0.0000143 + 2 0.0001166 0.0000123 0.0000392 0.0000094 0.0000215 + 3 -0.0001400 -0.0000730 0.0000151 0.0000030 0.0000045 + Max gradient component = 1.559E-04 + RMS gradient = 4.996E-05 + Gradient time: CPU 74.30 s wall 74.29 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5968305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3950185395 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022202297 4.07E-06 + 2 -272.2021815250 7.87E-07 + 3 -272.2021815298 7.29E-07 + 4 -272.2021815357 1.21E-07 + 5 -272.2021815364 5.73E-08 + 6 -272.2021815371 4.37E-08 + 7 -272.2021815378 3.63E-08 + 8 -272.2021815392 3.45E-08 + 9 -272.2021815412 3.09E-08 + 10 -272.2021815433 2.56E-08 + 11 -272.2021815455 1.50E-08 + 12 -272.2021815464 6.49E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 813.76 s wall 819.56 s + SCF energy in the final basis set = -272.2021815464 + Total energy in the final basis set = -272.2021815464 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.815 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.706 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.344 + 5.366 5.404 5.407 5.508 5.548 5.563 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.839 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.292 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680445 -0.004123 + 2 C -0.089913 0.029993 + 3 C -0.636177 0.005500 + 4 C -0.274700 -0.056293 + 5 C -0.664187 0.077201 + 6 O -0.117602 0.890856 + 7 H 0.206789 0.001974 + 8 H 0.225390 0.000002 + 9 H 0.190138 -0.000583 + 10 H 0.277732 0.001835 + 11 H 0.206015 -0.000022 + 12 H 0.197519 -0.001245 + 13 H 0.208265 0.001322 + 14 H 0.300388 0.037495 + 15 H 0.225598 -0.003857 + 16 H 0.206801 0.020661 + 17 H 0.218388 -0.000716 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7344 Y -2.0359 Z 0.2740 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1480 XY -3.4476 YY -42.8280 + XZ 0.4728 YZ 0.4434 ZZ -39.4110 + Octopole Moments (Debye-Ang^2) + XXX 5.7360 XXY -3.6734 XYY -2.2101 + YYY 0.1949 XXZ -1.1698 XYZ 0.1730 + YYZ 0.0417 XZZ 1.8612 YZZ 1.0310 + ZZZ 0.2042 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2388 XXXY 1.3589 XXYY -150.5122 + XYYY -4.1043 YYYY -334.3621 XXXZ 6.9230 + XXYZ -0.0205 XYYZ 0.9226 YYYZ -0.3182 + XXZZ -99.1236 XYZZ 0.7984 YYZZ -72.6545 + XZZZ -2.1963 YZZZ 1.0273 ZZZZ -88.5707 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732173 2.6788973 6.2371167 -1.2811190 -6.5622125 -7.3629574 + 2 6.8250137 0.7114368 -5.3523528 1.4446814 5.1625711 -12.4699785 + 3 -0.8990092 3.9007099 -0.5921813 -4.4880470 0.9193255 1.9449567 + 7 8 9 10 11 12 + 1 2.1462492 0.5805048 -0.4629858 0.0585885 1.0100789 2.2115564 + 2 0.8426500 0.8565555 2.1733588 0.0631272 -0.5868375 -0.3001649 + 3 0.6096129 -2.0996877 0.6314930 2.6197311 -2.0477082 0.8615863 + 13 14 15 16 17 + 1 0.0570447 -0.1045028 -0.8886822 -0.2679792 -2.3228148 + 2 -2.2657654 0.0510712 0.5870465 2.2115490 0.0460378 + 3 0.5063028 -2.6516098 2.1312994 -0.6359401 -0.7108341 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732173 2.6788973 6.2371167 -1.2811190 -6.5622125 -7.3629574 + 2 6.8250137 0.7114368 -5.3523528 1.4446814 5.1625711 -12.4699785 + 3 -0.8990092 3.9007099 -0.5921813 -4.4880470 0.9193255 1.9449567 + 7 8 9 10 11 12 + 1 2.1462492 0.5805048 -0.4629858 0.0585885 1.0100789 2.2115564 + 2 0.8426500 0.8565555 2.1733588 0.0631272 -0.5868375 -0.3001649 + 3 0.6096129 -2.0996877 0.6314930 2.6197311 -2.0477082 0.8615863 + 13 14 15 16 17 + 1 0.0570447 -0.1045028 -0.8886822 -0.2679792 -2.3228148 + 2 -2.2657654 0.0510712 0.5870465 2.2115490 0.0460378 + 3 0.5063028 -2.6516098 2.1312994 -0.6359401 -0.7108341 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5531389 -7.2299461 -9.4757035 3.3313867 10.5921293 14.7150104 + 2 -8.9574511 -1.8800181 6.5601116 -4.6068632 -6.9964442 24.6624399 + 3 0.3454877 -4.8155385 0.9092772 6.1790568 -1.0672123 -4.0752143 + 7 8 9 10 11 12 + 1 -6.3792259 -1.0838230 2.3192915 0.5008696 -2.4328483 -6.3170477 + 2 -1.8838819 -2.0341370 -6.0419131 0.0057427 1.4102042 0.4132910 + 3 -1.8517174 6.2281290 -1.8146898 -8.0197685 6.0880900 -2.5731806 + 13 14 15 16 17 + 1 0.7925492 -0.1357057 1.8283318 -0.2596637 6.7875342 + 2 6.6179442 -0.0848635 -1.2736401 -6.4072969 0.4967754 + 3 -1.4709569 8.1707098 -6.4186709 1.8954151 2.2907837 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976711 0.1252698 -0.2271793 0.1564774 0.1742016 -0.3075807 + 2 -0.3587281 0.0675211 0.2955823 0.4397193 -0.2195942 -0.6475392 + 3 0.1008069 -0.1403054 0.0158867 0.0371668 -0.0427011 0.2151824 + 7 8 9 10 11 12 + 1 0.4692939 0.0135095 -0.2635042 -0.0758463 0.0921963 0.4380249 + 2 0.0588469 0.0552687 0.3822071 -0.0104087 -0.0281862 0.0406969 + 3 0.1597490 -0.4642514 0.1497012 0.4590188 -0.4572407 0.2133801 + 13 14 15 16 17 + 1 -0.1748464 0.0480060 -0.0375866 0.1331974 -0.4659621 + 2 -0.4430836 0.0139909 0.0247444 0.4443645 -0.1154021 + 3 0.1167098 -0.4959842 0.4809041 -0.1550254 -0.1929975 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3610510 4.4523132 3.4220666 -2.2050381 -4.1680881 -7.0785535 + 2 2.4239183 1.1104453 -1.4461202 2.7657611 2.0080026 -11.6153581 + 3 0.4731534 1.0189057 -0.3289663 -1.7020629 0.1803027 1.9383804 + 7 8 9 10 11 12 + 1 3.8454498 0.4926801 -1.6379687 -0.4975068 1.3477867 3.7444025 + 2 0.9933973 1.1335495 3.5537355 -0.0603517 -0.8017880 -0.1475489 + 3 1.1098576 -3.7447995 1.0592124 5.0287826 -3.6627529 1.5351794 + 13 14 15 16 17 + 1 -0.7043764 0.1997342 -0.9096969 0.4163260 -4.0805814 + 2 -3.9873243 0.0210548 0.6670861 3.8283473 -0.4468069 + 3 0.8679752 -5.1116495 3.8900464 -1.1310402 -1.4205244 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3610510 4.4523132 3.4220666 -2.2050381 -4.1680881 -7.0785535 + 2 2.4239183 1.1104453 -1.4461202 2.7657611 2.0080026 -11.6153581 + 3 0.4731534 1.0189057 -0.3289663 -1.7020629 0.1803027 1.9383804 + 7 8 9 10 11 12 + 1 3.8454498 0.4926801 -1.6379687 -0.4975068 1.3477867 3.7444025 + 2 0.9933973 1.1335495 3.5537355 -0.0603517 -0.8017880 -0.1475489 + 3 1.1098576 -3.7447995 1.0592124 5.0287826 -3.6627529 1.5351794 + 13 14 15 16 17 + 1 -0.7043764 0.1997342 -0.9096969 0.4163260 -4.0805814 + 2 -3.9873243 0.0210548 0.6670861 3.8283473 -0.4468069 + 3 0.8679752 -5.1116495 3.8900464 -1.1310402 -1.4205244 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165565 -0.0264708 0.0436879 -0.0018275 -0.0360582 0.0340745 + 2 0.0672782 -0.0094133 -0.0572245 -0.0432640 0.0453792 0.0704436 + 3 -0.0203882 0.0361299 -0.0039831 -0.0259643 0.0102695 -0.0233102 + 7 8 9 10 11 12 + 1 -0.0817576 -0.0028645 0.0451653 0.0138401 -0.0172132 -0.0769390 + 2 -0.0110282 -0.0112386 -0.0673898 0.0018748 0.0066153 -0.0062888 + 3 -0.0274950 0.0805962 -0.0257055 -0.0877462 0.0795917 -0.0369762 + 13 14 15 16 17 + 1 0.0296084 -0.0074049 0.0076481 -0.0218849 0.0818398 + 2 0.0782241 -0.0012355 -0.0051931 -0.0769544 0.0194148 + 3 -0.0200466 0.0884185 -0.0835625 0.0265951 0.0335769 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000148 0.0000634 -0.0000116 -0.0001206 -0.0000280 -0.0000067 + 2 0.0000311 -0.0000281 -0.0000035 0.0000347 -0.0000855 0.0000077 + 3 0.0000505 -0.0000985 0.0000332 0.0001492 -0.0000157 -0.0000050 + 7 8 9 10 11 12 + 1 0.0000094 0.0000070 -0.0000020 -0.0000549 0.0000004 -0.0000030 + 2 -0.0000159 -0.0000018 -0.0000016 -0.0000157 0.0000079 -0.0000147 + 3 0.0000071 -0.0000134 0.0000113 0.0000178 -0.0000201 -0.0000109 + 13 14 15 16 17 + 1 -0.0000204 0.0001268 0.0000141 -0.0000044 0.0000158 + 2 -0.0000049 0.0000180 0.0000439 0.0000095 0.0000190 + 3 -0.0000158 -0.0001153 0.0000165 0.0000046 0.0000046 + Max gradient component = 1.492E-04 + RMS gradient = 4.530E-05 + Gradient time: CPU 72.40 s wall 72.37 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5948305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3954087458 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021550095 5.45E-06 + 2 -272.2021815921 1.29E-06 + 3 -272.2021815985 1.32E-06 + 4 -272.2021816187 1.57E-07 + 5 -272.2021816202 1.04E-07 + 6 -272.2021816215 7.83E-08 + 7 -272.2021816223 7.10E-08 + 8 -272.2021816252 6.67E-08 + 9 -272.2021816297 5.93E-08 + 10 -272.2021816382 4.56E-08 + 11 -272.2021816456 2.40E-08 + 12 -272.2021816467 9.81E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 816.03 s wall 823.59 s + SCF energy in the final basis set = -272.2021816467 + Total energy in the final basis set = -272.2021816467 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.297 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.183 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.640 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680113 -0.004092 + 2 C -0.091252 0.030035 + 3 C -0.635840 0.005520 + 4 C -0.273468 -0.056261 + 5 C -0.664334 0.077177 + 6 O -0.117592 0.890946 + 7 H 0.206762 0.001985 + 8 H 0.225392 0.000003 + 9 H 0.190149 -0.000586 + 10 H 0.277695 0.001819 + 11 H 0.206023 -0.000023 + 12 H 0.197517 -0.001247 + 13 H 0.208243 0.001331 + 14 H 0.300057 0.037286 + 15 H 0.225626 -0.003850 + 16 H 0.206771 0.020678 + 17 H 0.218364 -0.000722 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7349 Y -2.0356 Z 0.2730 + Tot 2.1813 + Quadrupole Moments (Debye-Ang) + XX -40.1458 XY -3.4477 YY -42.8260 + XZ 0.4703 YZ 0.4427 ZZ -39.4152 + Octopole Moments (Debye-Ang^2) + XXX 5.7452 XXY -3.6724 XYY -2.2083 + YYY 0.1952 XXZ -1.1719 XYZ 0.1733 + YYZ 0.0380 XZZ 1.8573 YZZ 1.0291 + ZZZ 0.1994 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1985 XXXY 1.3647 XXYY -150.5036 + XYYY -4.1052 YYYY -334.3526 XXXZ 6.9298 + XXYZ -0.0182 XYYZ 0.9227 YYYZ -0.3246 + XXZZ -99.1292 XYZZ 0.7947 YYZZ -72.6573 + XZZZ -2.1999 YZZZ 1.0277 ZZZZ -88.5884 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732712 2.6788970 6.2372558 -1.2835059 -6.5622529 -7.3633197 + 2 6.8251934 0.7114889 -5.3524780 1.4447110 5.1623220 -12.4696703 + 3 -0.8988534 3.9011637 -0.5919940 -4.4887366 0.9189475 1.9445895 + 7 8 9 10 11 12 + 1 2.1462574 0.5805300 -0.4629950 0.0585764 1.0101285 2.2115677 + 2 0.8426610 0.8566081 2.1733736 0.0631286 -0.5868700 -0.3001705 + 3 0.6096243 -2.0996797 0.6315037 2.6197504 -2.0476973 0.8615992 + 13 14 15 16 17 + 1 0.0570445 -0.1019863 -0.8886919 -0.2680032 -2.3227737 + 2 -2.2657849 0.0509207 0.5870386 2.2115161 0.0460114 + 3 0.5063201 -2.6509850 2.1312795 -0.6359590 -0.7108729 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732712 2.6788970 6.2372558 -1.2835059 -6.5622529 -7.3633197 + 2 6.8251934 0.7114889 -5.3524780 1.4447110 5.1623220 -12.4696703 + 3 -0.8988534 3.9011637 -0.5919940 -4.4887366 0.9189475 1.9445895 + 7 8 9 10 11 12 + 1 2.1462574 0.5805300 -0.4629950 0.0585764 1.0101285 2.2115677 + 2 0.8426610 0.8566081 2.1733736 0.0631286 -0.5868700 -0.3001705 + 3 0.6096243 -2.0996797 0.6315037 2.6197504 -2.0476973 0.8615992 + 13 14 15 16 17 + 1 0.0570445 -0.1019863 -0.8886919 -0.2680032 -2.3227737 + 2 -2.2657849 0.0509207 0.5870386 2.2115161 0.0460114 + 3 0.5063201 -2.6509850 2.1312795 -0.6359590 -0.7108729 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5515576 -7.2331934 -9.4739556 3.3472332 10.5924338 14.7151597 + 2 -8.9555719 -1.8813026 6.5595490 -4.6067048 -6.9975204 24.6636870 + 3 0.3482779 -4.8190527 0.9109937 6.1854054 -1.0688983 -4.0762299 + 7 8 9 10 11 12 + 1 -6.3793978 -1.0839389 2.3191436 0.5018138 -2.4329182 -6.3172444 + 2 -1.8844030 -2.0341870 -6.0419503 0.0058487 1.4100077 0.4134662 + 3 -1.8518898 6.2280537 -1.8146575 -8.0193113 6.0880819 -2.5732612 + 13 14 15 16 17 + 1 0.7924946 -0.1526365 1.8286184 -0.2596580 6.7876033 + 2 6.6179364 -0.0842345 -1.2740256 -6.4077233 0.4971286 + 3 -1.4709442 8.1671421 -6.4190150 1.8949493 2.2903561 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977680 0.1254642 -0.2272664 0.1553410 0.1741737 -0.3075481 + 2 -0.3587906 0.0675417 0.2955892 0.4397589 -0.2195027 -0.6476906 + 3 0.1005799 -0.1399806 0.0157405 0.0368297 -0.0426166 0.2152847 + 7 8 9 10 11 12 + 1 0.4693019 0.0135124 -0.2634921 -0.0759002 0.0921968 0.4380394 + 2 0.0588822 0.0552642 0.3822018 -0.0104150 -0.0281667 0.0406839 + 3 0.1597591 -0.4642448 0.1496982 0.4589504 -0.4572455 0.2133832 + 13 14 15 16 17 + 1 -0.1748510 0.0491899 -0.0376087 0.1332049 -0.4659897 + 2 -0.4430753 0.0139720 0.0247726 0.4444039 -0.1154295 + 3 0.1167083 -0.4958198 0.4809418 -0.1549994 -0.1929690 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3594805 4.4554082 3.4202345 -2.2174104 -4.1683054 -7.0783634 + 2 2.4218892 1.1116720 -1.4454271 2.7655608 2.0092333 -11.6167718 + 3 0.4703924 1.0218034 -0.3307488 -1.7075804 0.1822470 1.9396496 + 7 8 9 10 11 12 + 1 3.8456067 0.4927695 -1.6378210 -0.4983808 1.3478068 3.7445748 + 2 0.9938764 1.1335524 3.5537630 -0.0604515 -0.8015763 -0.1477072 + 3 1.1100105 -3.7447397 1.0591719 5.0283775 -3.6627530 1.5352437 + 13 14 15 16 17 + 1 -0.7043156 0.2129980 -0.9099490 0.4163358 -4.0806693 + 2 -3.9873066 0.0205783 0.6674484 3.8287738 -0.4471068 + 3 0.8679462 -5.1087371 3.8903753 -1.1305783 -1.4200803 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3594805 4.4554082 3.4202345 -2.2174104 -4.1683054 -7.0783634 + 2 2.4218892 1.1116720 -1.4454271 2.7655608 2.0092333 -11.6167718 + 3 0.4703924 1.0218034 -0.3307488 -1.7075804 0.1822470 1.9396496 + 7 8 9 10 11 12 + 1 3.8456067 0.4927695 -1.6378210 -0.4983808 1.3478068 3.7445748 + 2 0.9938764 1.1335524 3.5537630 -0.0604515 -0.8015763 -0.1477072 + 3 1.1100105 -3.7447397 1.0591719 5.0283775 -3.6627530 1.5352437 + 13 14 15 16 17 + 1 -0.7043156 0.2129980 -0.9099490 0.4163358 -4.0806693 + 2 -3.9873066 0.0205783 0.6674484 3.8287738 -0.4471068 + 3 0.8679462 -5.1087371 3.8903753 -1.1305783 -1.4200803 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165768 -0.0265129 0.0437129 -0.0016021 -0.0360563 0.0340668 + 2 0.0673058 -0.0094286 -0.0572340 -0.0432615 0.0453584 0.0704698 + 3 -0.0203482 0.0360936 -0.0039577 -0.0258821 0.0102430 -0.0233299 + 7 8 9 10 11 12 + 1 -0.0817595 -0.0028664 0.0451627 0.0138531 -0.0172144 -0.0769416 + 2 -0.0110357 -0.0112389 -0.0673898 0.0018762 0.0066122 -0.0062864 + 3 -0.0274971 0.0805943 -0.0257049 -0.0877392 0.0795910 -0.0369769 + 13 14 15 16 17 + 1 0.0296087 -0.0076364 0.0076525 -0.0218860 0.0818421 + 2 0.0782227 -0.0012298 -0.0051996 -0.0769612 0.0194205 + 3 -0.0200461 0.0883688 -0.0835680 0.0265887 0.0335705 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000030 0.0000632 -0.0000189 0.0000557 -0.0000071 -0.0000046 + 2 0.0000259 -0.0000286 -0.0000008 0.0000644 -0.0001094 0.0000241 + 3 0.0000487 0.0000274 0.0000337 0.0000360 -0.0000775 -0.0000361 + 7 8 9 10 11 12 + 1 0.0000086 0.0000066 -0.0000018 -0.0000375 -0.0000005 -0.0000040 + 2 -0.0000190 -0.0000013 -0.0000017 -0.0000130 0.0000069 -0.0000139 + 3 0.0000071 -0.0000162 0.0000113 0.0000279 -0.0000228 -0.0000120 + 13 14 15 16 17 + 1 -0.0000189 -0.0000713 0.0000212 -0.0000065 0.0000128 + 2 -0.0000079 0.0000066 0.0000343 0.0000093 0.0000242 + 3 -0.0000157 -0.0000310 0.0000136 0.0000012 0.0000043 + Max gradient component = 1.094E-04 + RMS gradient = 3.201E-05 + Gradient time: CPU 74.88 s wall 74.75 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1363887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3953098048 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021900565 3.94E-06 + 2 -272.2021815349 1.10E-06 + 3 -272.2021815387 1.16E-06 + 4 -272.2021815526 1.09E-07 + 5 -272.2021815537 7.58E-08 + 6 -272.2021815549 6.14E-08 + 7 -272.2021815558 5.56E-08 + 8 -272.2021815582 5.16E-08 + 9 -272.2021815606 4.73E-08 + 10 -272.2021815644 4.10E-08 + 11 -272.2021815698 2.38E-08 + 12 -272.2021815718 6.96E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 820.28 s wall 827.35 s + SCF energy in the final basis set = -272.2021815718 + Total energy in the final basis set = -272.2021815718 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.815 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.706 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.297 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.630 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.507 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.391 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.444 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.897 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680381 -0.004109 + 2 C -0.090632 0.029972 + 3 C -0.635949 0.005515 + 4 C -0.273760 -0.056291 + 5 C -0.664515 0.077134 + 6 O -0.117549 0.890936 + 7 H 0.206758 0.001976 + 8 H 0.225393 0.000002 + 9 H 0.190150 -0.000584 + 10 H 0.277716 0.001830 + 11 H 0.206012 -0.000023 + 12 H 0.197530 -0.001244 + 13 H 0.208260 0.001326 + 14 H 0.300214 0.037463 + 15 H 0.225616 -0.003852 + 16 H 0.206761 0.020664 + 17 H 0.218376 -0.000715 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7345 Y -2.0355 Z 0.2736 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1474 XY -3.4477 YY -42.8274 + XZ 0.4713 YZ 0.4446 ZZ -39.4120 + Octopole Moments (Debye-Ang^2) + XXX 5.7406 XXY -3.6743 XYY -2.2088 + YYY 0.1917 XXZ -1.1720 XYZ 0.1744 + YYZ 0.0413 XZZ 1.8606 YZZ 1.0311 + ZZZ 0.2028 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2237 XXXY 1.3573 XXYY -150.5097 + XYYY -4.1068 YYYY -334.3623 XXXZ 6.9240 + XXYZ -0.0198 XYYZ 0.9234 YYYZ -0.3222 + XXZZ -99.1245 XYZZ 0.7974 YYZZ -72.6546 + XZZZ -2.1979 YZZZ 1.0281 ZZZZ -88.5751 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2731544 2.6788711 6.2372488 -1.2823275 -6.5621083 -7.3632928 + 2 6.8251076 0.7116202 -5.3523641 1.4459158 5.1625058 -12.4698538 + 3 -0.8989970 3.9009000 -0.5920480 -4.4882359 0.9189748 1.9451210 + 7 8 9 10 11 12 + 1 2.1462478 0.5804912 -0.4629978 0.0585818 1.0101199 2.2115648 + 2 0.8426577 0.8565770 2.1733605 0.0631375 -0.5868442 -0.3001633 + 3 0.6096153 -2.0996872 0.6314882 2.6197390 -2.0477006 0.8615944 + 13 14 15 16 17 + 1 0.0570544 -0.1031687 -0.8886831 -0.2679748 -2.3227810 + 2 -2.2657763 0.0495192 0.5870490 2.2115140 0.0460375 + 3 0.5063207 -2.6515346 2.1312812 -0.6359713 -0.7108603 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2731544 2.6788711 6.2372488 -1.2823275 -6.5621083 -7.3632928 + 2 6.8251076 0.7116202 -5.3523641 1.4459158 5.1625058 -12.4698538 + 3 -0.8989970 3.9009000 -0.5920480 -4.4882359 0.9189748 1.9451210 + 7 8 9 10 11 12 + 1 2.1462478 0.5804912 -0.4629978 0.0585818 1.0101199 2.2115648 + 2 0.8426577 0.8565770 2.1733605 0.0631375 -0.5868442 -0.3001633 + 3 0.6096153 -2.0996872 0.6314882 2.6197390 -2.0477006 0.8615944 + 13 14 15 16 17 + 1 0.0570544 -0.1031687 -0.8886831 -0.2679748 -2.3227810 + 2 -2.2657763 0.0495192 0.5870490 2.2115140 0.0460375 + 3 0.5063207 -2.6515346 2.1312812 -0.6359713 -0.7108603 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5531364 -7.2315969 -9.4745109 3.3412717 10.5935548 14.7132073 + 2 -8.9565307 -1.8805714 6.5601149 -4.6134096 -6.9978970 24.6616095 + 3 0.3466507 -4.8184126 0.9107436 6.1820158 -1.0707968 -4.0737006 + 7 8 9 10 11 12 + 1 -6.3792347 -1.0839215 2.3192982 0.5011904 -2.4329345 -6.3171581 + 2 -1.8840541 -2.0341391 -6.0419255 0.0056241 1.4101271 0.4133537 + 3 -1.8517361 6.2281301 -1.8146782 -8.0196516 6.0879844 -2.5733229 + 13 14 15 16 17 + 1 0.7925009 -0.1448760 1.8286993 -0.2598005 6.7874470 + 2 6.6178335 -0.0754919 -1.2741275 -6.4075380 0.4970219 + 3 -1.4708432 8.1709676 -6.4190597 1.8950572 2.2906524 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976732 0.1253773 -0.2272706 0.1558065 0.1741026 -0.3074247 + 2 -0.3587656 0.0674966 0.2955794 0.4402294 -0.2195145 -0.6474899 + 3 0.1007055 -0.1400667 0.0157854 0.0369735 -0.0424904 0.2150792 + 7 8 9 10 11 12 + 1 0.4692907 0.0135179 -0.2635000 -0.0758661 0.0921983 0.4380323 + 2 0.0588573 0.0552663 0.3822058 -0.0104028 -0.0281797 0.0406920 + 3 0.1597488 -0.4642474 0.1497024 0.4589877 -0.4572381 0.2133890 + 13 14 15 16 17 + 1 -0.1748457 0.0486292 -0.0376127 0.1332110 -0.4659729 + 2 -0.4430728 0.0133493 0.0247767 0.4443935 -0.1154210 + 3 0.1166986 -0.4959725 0.4809404 -0.1550040 -0.1929916 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3611119 4.4539062 3.4208109 -2.2130942 -4.1695187 -7.0765582 + 2 2.4229253 1.1108449 -1.4461075 2.7706058 2.0094490 -11.6147247 + 3 0.4720619 1.0214341 -0.3304828 -1.7047193 0.1839995 1.9368297 + 7 8 9 10 11 12 + 1 3.8454630 0.4927853 -1.6379673 -0.4977988 1.3478308 3.7444981 + 2 0.9935529 1.1335327 3.5537477 -0.0602464 -0.8017096 -0.1476092 + 3 1.1098741 -3.7448060 1.0592044 5.0286910 -3.6626574 1.5353058 + 13 14 15 16 17 + 1 -0.7043378 0.2069775 -0.9100332 0.4164438 -4.0805192 + 2 -3.9872123 0.0138479 0.6675374 3.8286010 -0.4470348 + 3 0.8678526 -5.1119699 3.8904192 -1.1306672 -1.4203698 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3611119 4.4539062 3.4208109 -2.2130942 -4.1695187 -7.0765582 + 2 2.4229253 1.1108449 -1.4461075 2.7706058 2.0094490 -11.6147247 + 3 0.4720619 1.0214341 -0.3304828 -1.7047193 0.1839995 1.9368297 + 7 8 9 10 11 12 + 1 3.8454630 0.4927853 -1.6379673 -0.4977988 1.3478308 3.7444981 + 2 0.9935529 1.1335327 3.5537477 -0.0602464 -0.8017096 -0.1476092 + 3 1.1098741 -3.7448060 1.0592044 5.0286910 -3.6626574 1.5353058 + 13 14 15 16 17 + 1 -0.7043378 0.2069775 -0.9100332 0.4164438 -4.0805192 + 2 -3.9872123 0.0138479 0.6675374 3.8286010 -0.4470348 + 3 0.8678526 -5.1119699 3.8904192 -1.1306672 -1.4203698 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165555 -0.0264936 0.0437062 -0.0016873 -0.0360374 0.0340400 + 2 0.0672927 -0.0094162 -0.0572240 -0.0433551 0.0453583 0.0704333 + 3 -0.0203718 0.0360958 -0.0039625 -0.0259281 0.0102173 -0.0232860 + 7 8 9 10 11 12 + 1 -0.0817575 -0.0028663 0.0451649 0.0138446 -0.0172141 -0.0769404 + 2 -0.0110305 -0.0112385 -0.0673900 0.0018735 0.0066143 -0.0062879 + 3 -0.0274951 0.0805961 -0.0257056 -0.0877440 0.0795898 -0.0369780 + 13 14 15 16 17 + 1 0.0296081 -0.0075284 0.0076539 -0.0218880 0.0818397 + 2 0.0782218 -0.0011117 -0.0052006 -0.0769587 0.0194191 + 3 -0.0200445 0.0884195 -0.0835684 0.0265904 0.0335752 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000121 0.0000641 -0.0000156 -0.0000307 -0.0000069 -0.0000285 + 2 0.0000293 -0.0000259 -0.0000014 -0.0000136 -0.0000983 -0.0000255 + 3 0.0000493 -0.0000494 0.0000358 0.0001061 -0.0000956 0.0000433 + 7 8 9 10 11 12 + 1 0.0000093 0.0000065 -0.0000020 -0.0000482 0.0000004 -0.0000033 + 2 -0.0000166 -0.0000015 -0.0000016 -0.0000141 0.0000079 -0.0000148 + 3 0.0000070 -0.0000144 0.0000112 0.0000221 -0.0000219 -0.0000117 + 13 14 15 16 17 + 1 -0.0000202 0.0000335 0.0000242 -0.0000084 0.0000137 + 2 -0.0000061 0.0001129 0.0000350 0.0000117 0.0000227 + 3 -0.0000158 -0.0000900 0.0000127 0.0000051 0.0000059 + Max gradient component = 1.129E-04 + RMS gradient = 3.887E-05 + Gradient time: CPU 73.57 s wall 73.60 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1343887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3951170677 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021907955 5.35E-06 + 2 -272.2021815828 1.21E-06 + 3 -272.2021815890 1.34E-06 + 4 -272.2021816079 1.32E-07 + 5 -272.2021816089 8.47E-08 + 6 -272.2021816092 5.16E-08 + 7 -272.2021816095 4.24E-08 + 8 -272.2021816102 3.74E-08 + 9 -272.2021816105 3.54E-08 + 10 -272.2021816111 3.27E-08 + 11 -272.2021816129 2.65E-08 + 12 -272.2021816156 1.44E-08 + 13 -272.2021816156 6.71E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 868.75 s wall 874.09 s + SCF energy in the final basis set = -272.2021816156 + Total energy in the final basis set = -272.2021816156 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.164 2.403 2.405 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.240 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.292 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.508 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680177 -0.004107 + 2 C -0.090531 0.030054 + 3 C -0.636068 0.005505 + 4 C -0.274411 -0.056261 + 5 C -0.664006 0.077242 + 6 O -0.117644 0.890867 + 7 H 0.206793 0.001984 + 8 H 0.225389 0.000003 + 9 H 0.190137 -0.000586 + 10 H 0.277711 0.001825 + 11 H 0.206026 -0.000022 + 12 H 0.197507 -0.001248 + 13 H 0.208248 0.001328 + 14 H 0.300232 0.037318 + 15 H 0.225607 -0.003856 + 16 H 0.206810 0.020676 + 17 H 0.218376 -0.000723 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7349 Y -2.0359 Z 0.2733 + Tot 2.1817 + Quadrupole Moments (Debye-Ang) + XX -40.1464 XY -3.4476 YY -42.8266 + XZ 0.4718 YZ 0.4415 ZZ -39.4142 + Octopole Moments (Debye-Ang^2) + XXX 5.7406 XXY -3.6715 XYY -2.2096 + YYY 0.1984 XXZ -1.1697 XYZ 0.1719 + YYZ 0.0385 XZZ 1.8579 YZZ 1.0290 + ZZZ 0.2008 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2137 XXXY 1.3662 XXYY -150.5061 + XYYY -4.1027 YYYY -334.3524 XXXZ 6.9288 + XXYZ -0.0189 XYYZ 0.9219 YYYZ -0.3206 + XXZZ -99.1283 XYZZ 0.7958 YYZZ -72.6572 + XZZZ -2.1983 YZZZ 1.0269 ZZZZ -88.5840 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2733342 2.6789232 6.2371236 -1.2822980 -6.5623573 -7.3629846 + 2 6.8250994 0.7113055 -5.3524666 1.4434769 5.1623871 -12.4697949 + 3 -0.8988657 3.9009733 -0.5921275 -4.4885479 0.9192981 1.9444255 + 7 8 9 10 11 12 + 1 2.1462588 0.5805437 -0.4629830 0.0585831 1.0100875 2.2115593 + 2 0.8426533 0.8565865 2.1733719 0.0631183 -0.5868633 -0.3001721 + 3 0.6096219 -2.0996802 0.6315085 2.6197425 -2.0477049 0.8615911 + 13 14 15 16 17 + 1 0.0570348 -0.1033192 -0.8886910 -0.2680076 -2.3228074 + 2 -2.2657740 0.0524726 0.5870362 2.2115512 0.0460117 + 3 0.5063022 -2.6510600 2.1312977 -0.6359278 -0.7108468 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2733342 2.6789232 6.2371236 -1.2822980 -6.5623573 -7.3629846 + 2 6.8250994 0.7113055 -5.3524666 1.4434769 5.1623871 -12.4697949 + 3 -0.8988657 3.9009733 -0.5921275 -4.4885479 0.9192981 1.9444255 + 7 8 9 10 11 12 + 1 2.1462588 0.5805437 -0.4629830 0.0585831 1.0100875 2.2115593 + 2 0.8426533 0.8565865 2.1733719 0.0631183 -0.5868633 -0.3001721 + 3 0.6096219 -2.0996802 0.6315085 2.6197425 -2.0477049 0.8615911 + 13 14 15 16 17 + 1 0.0570348 -0.1033192 -0.8886910 -0.2680076 -2.3228074 + 2 -2.2657740 0.0524726 0.5870362 2.2115512 0.0460117 + 3 0.5063022 -2.6510600 2.1312977 -0.6359278 -0.7108468 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5515597 -7.2315163 -9.4751530 3.3373570 10.5909946 14.7169515 + 2 -8.9564993 -1.8807467 6.5595479 -4.6001503 -6.9960684 24.6645107 + 3 0.3471090 -4.8161631 0.9095251 6.1824478 -1.0653191 -4.0777430 + 7 8 9 10 11 12 + 1 -6.3793900 -1.0838409 2.3191369 0.5014922 -2.4328327 -6.3171344 + 2 -1.8842299 -2.0341845 -6.0419386 0.0059681 1.4100847 0.4134025 + 3 -1.8518714 6.2280546 -1.8146694 -8.0194282 6.0881880 -2.5731199 + 13 14 15 16 17 + 1 0.7925428 -0.1434696 1.8282511 -0.2595210 6.7876913 + 2 6.6180483 -0.0936076 -1.2735381 -6.4074809 0.4968822 + 3 -1.4710575 8.1668771 -6.4186246 1.8953078 2.2904868 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977659 0.1253553 -0.2271751 0.1560113 0.1742732 -0.3077033 + 2 -0.3587526 0.0675660 0.2955922 0.4392478 -0.2195821 -0.6477395 + 3 0.1006817 -0.1402204 0.0158421 0.0370225 -0.0428271 0.2153878 + 7 8 9 10 11 12 + 1 0.4693053 0.0135040 -0.2634964 -0.0758803 0.0921948 0.4380321 + 2 0.0588718 0.0552666 0.3822033 -0.0104210 -0.0281731 0.0406890 + 3 0.1597594 -0.4642492 0.1496970 0.4589816 -0.4572482 0.2133744 + 13 14 15 16 17 + 1 -0.1748517 0.0485670 -0.0375827 0.1331913 -0.4659788 + 2 -0.4430863 0.0146137 0.0247403 0.4443747 -0.1154106 + 3 0.1167193 -0.4958309 0.4809054 -0.1550209 -0.1929748 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3594193 4.4537899 3.4214950 -2.2093620 -4.1668615 -7.0803477 + 2 2.4228888 1.1112700 -1.4454420 2.7607090 2.0077874 -11.6173993 + 3 0.4714896 1.0192604 -0.3292303 -1.7049250 0.1785551 1.9411994 + 7 8 9 10 11 12 + 1 3.8455942 0.4926648 -1.6378224 -0.4980879 1.3477634 3.7444796 + 2 0.9937200 1.1335690 3.5537513 -0.0605574 -0.8016544 -0.1476460 + 3 1.1099942 -3.7447350 1.0591801 5.0284691 -3.6628489 1.5351182 + 13 14 15 16 17 + 1 -0.7043540 0.2057569 -0.9096130 0.4162179 -4.0807324 + 2 -3.9874196 0.0277866 0.6669969 3.8285189 -0.4468790 + 3 0.8680684 -5.1084102 3.8900009 -1.1309519 -1.4202343 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3594193 4.4537899 3.4214950 -2.2093620 -4.1668615 -7.0803477 + 2 2.4228888 1.1112700 -1.4454420 2.7607090 2.0077874 -11.6173993 + 3 0.4714896 1.0192604 -0.3292303 -1.7049250 0.1785551 1.9411994 + 7 8 9 10 11 12 + 1 3.8455942 0.4926648 -1.6378224 -0.4980879 1.3477634 3.7444796 + 2 0.9937200 1.1335690 3.5537513 -0.0605574 -0.8016544 -0.1476460 + 3 1.1099942 -3.7447350 1.0591801 5.0284691 -3.6628489 1.5351182 + 13 14 15 16 17 + 1 -0.7043540 0.2057569 -0.9096130 0.4162179 -4.0807324 + 2 -3.9874196 0.0277866 0.6669969 3.8285189 -0.4468790 + 3 0.8680684 -5.1084102 3.8900009 -1.1309519 -1.4202343 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165779 -0.0264897 0.0436945 -0.0017422 -0.0360773 0.0341011 + 2 0.0672912 -0.0094256 -0.0572343 -0.0431703 0.0453792 0.0704799 + 3 -0.0203647 0.0361279 -0.0039784 -0.0259183 0.0102952 -0.0233541 + 7 8 9 10 11 12 + 1 -0.0817596 -0.0028646 0.0451631 0.0138486 -0.0172135 -0.0769402 + 2 -0.0110334 -0.0112391 -0.0673896 0.0018775 0.0066132 -0.0062873 + 3 -0.0274969 0.0805945 -0.0257048 -0.0877413 0.0795930 -0.0369750 + 13 14 15 16 17 + 1 0.0296090 -0.0075130 0.0076466 -0.0218830 0.0818422 + 2 0.0782249 -0.0013536 -0.0051921 -0.0769568 0.0194163 + 3 -0.0200483 0.0883677 -0.0835620 0.0265934 0.0335722 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000057 0.0000624 -0.0000150 -0.0000339 -0.0000282 0.0000170 + 2 0.0000275 -0.0000309 -0.0000029 0.0001131 -0.0000967 0.0000570 + 3 0.0000499 -0.0000219 0.0000310 0.0000791 0.0000022 -0.0000843 + 7 8 9 10 11 12 + 1 0.0000087 0.0000070 -0.0000018 -0.0000442 -0.0000005 -0.0000036 + 2 -0.0000183 -0.0000016 -0.0000016 -0.0000146 0.0000070 -0.0000139 + 3 0.0000072 -0.0000153 0.0000115 0.0000236 -0.0000211 -0.0000112 + 13 14 15 16 17 + 1 -0.0000191 0.0000221 0.0000110 -0.0000024 0.0000149 + 2 -0.0000067 -0.0000883 0.0000432 0.0000071 0.0000206 + 3 -0.0000158 -0.0000562 0.0000174 0.0000006 0.0000031 + Max gradient component = 1.131E-04 + RMS gradient = 3.714E-05 + Gradient time: CPU 74.53 s wall 74.70 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4309289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3902071851 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2020179071 7.55E-06 + 2 -272.2021812529 1.52E-06 + 3 -272.2021812803 9.96E-07 + 4 -272.2021812929 1.72E-07 + 5 -272.2021812932 6.77E-08 + 6 -272.2021812936 3.44E-08 + 7 -272.2021812939 2.78E-08 + 8 -272.2021812948 2.60E-08 + 9 -272.2021812957 2.38E-08 + 10 -272.2021812968 2.23E-08 + 11 -272.2021812983 2.02E-08 + 12 -272.2021813002 1.28E-08 + 13 -272.2021813009 4.77E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 882.73 s wall 888.56 s + SCF energy in the final basis set = -272.2021813009 + Total energy in the final basis set = -272.2021813009 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.556 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.653 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.485 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.706 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.240 5.305 5.343 + 5.366 5.404 5.407 5.506 5.547 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.665 6.811 6.824 + 7.253 7.283 7.567 24.067 24.116 24.181 24.238 24.310 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.648 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.856 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.292 4.323 4.364 + 4.378 4.400 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.444 5.507 5.550 5.577 5.593 + 5.609 5.640 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.304 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680247 -0.004115 + 2 C -0.090838 0.030059 + 3 C -0.636020 0.005508 + 4 C -0.273291 -0.056347 + 5 C -0.664324 0.077183 + 6 O -0.117604 0.890872 + 7 H 0.206778 0.001981 + 8 H 0.225403 0.000001 + 9 H 0.190151 -0.000585 + 10 H 0.277719 0.001829 + 11 H 0.206039 -0.000022 + 12 H 0.197518 -0.001246 + 13 H 0.208262 0.001324 + 14 H 0.299645 0.037459 + 15 H 0.225606 -0.003853 + 16 H 0.206805 0.020669 + 17 H 0.218397 -0.000718 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7345 Y -2.0356 Z 0.2727 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1470 XY -3.4475 YY -42.8273 + XZ 0.4712 YZ 0.4431 ZZ -39.4142 + Octopole Moments (Debye-Ang^2) + XXX 5.7402 XXY -3.6731 XYY -2.2088 + YYY 0.1951 XXZ -1.1730 XYZ 0.1732 + YYZ 0.0379 XZZ 1.8588 YZZ 1.0302 + ZZZ 0.1953 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2165 XXXY 1.3608 XXYY -150.5060 + XYYY -4.1040 YYYY -334.3553 XXXZ 6.9220 + XXYZ -0.0195 XYYZ 0.9211 YYYZ -0.3221 + XXZZ -99.1307 XYZZ 0.7970 YYZZ -72.6603 + XZZZ -2.2014 YZZZ 1.0270 ZZZZ -88.6034 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2731663 2.6786705 6.2370926 -1.2819687 -6.5620439 -7.3629552 + 2 6.8250379 0.7114262 -5.3523756 1.4448519 5.1622850 -12.4694769 + 3 -0.8989085 3.9007792 -0.5920695 -4.4907999 0.9190569 1.9446214 + 7 8 9 10 11 12 + 1 2.1462476 0.5805134 -0.4629957 0.0585728 1.0100982 2.2115556 + 2 0.8426522 0.8565783 2.1733560 0.0631262 -0.5868516 -0.3001660 + 3 0.6096205 -2.0996663 0.6314995 2.6197252 -2.0476875 0.8615940 + 13 14 15 16 17 + 1 0.0570359 -0.1035557 -0.8886771 -0.2679817 -2.3227748 + 2 -2.2657659 0.0507592 0.5870343 2.2115108 0.0460179 + 3 0.5063125 -2.6485669 2.1312782 -0.6359430 -0.7108459 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2731663 2.6786705 6.2370926 -1.2819687 -6.5620439 -7.3629552 + 2 6.8250379 0.7114262 -5.3523756 1.4448519 5.1622850 -12.4694769 + 3 -0.8989085 3.9007792 -0.5920695 -4.4907999 0.9190569 1.9446214 + 7 8 9 10 11 12 + 1 2.1462476 0.5805134 -0.4629957 0.0585728 1.0100982 2.2115556 + 2 0.8426522 0.8565783 2.1733560 0.0631262 -0.5868516 -0.3001660 + 3 0.6096205 -2.0996663 0.6314995 2.6197252 -2.0476875 0.8615940 + 13 14 15 16 17 + 1 0.0570359 -0.1035557 -0.8886771 -0.2679817 -2.3227748 + 2 -2.2657659 0.0507592 0.5870343 2.2115108 0.0460179 + 3 0.5063125 -2.6485669 2.1312782 -0.6359430 -0.7108459 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5523210 -7.2314037 -9.4750205 3.3381450 10.5922722 14.7153242 + 2 -8.9565304 -1.8808391 6.5600247 -4.6082783 -6.9966056 24.6637902 + 3 0.3469703 -4.8195638 0.9101144 6.1913824 -1.0691054 -4.0768076 + 7 8 9 10 11 12 + 1 -6.3793900 -1.0838563 2.3192974 0.5011097 -2.4327618 -6.3171954 + 2 -1.8841433 -2.0341532 -6.0418276 0.0057852 1.4100830 0.4133836 + 3 -1.8518251 6.2280800 -1.8146291 -8.0196486 6.0880938 -2.5732576 + 13 14 15 16 17 + 1 0.7926015 -0.1431041 1.8286031 -0.2597638 6.7874634 + 2 6.6178804 -0.0841985 -1.2739719 -6.4073820 0.4969829 + 3 -1.4709141 8.1642206 -6.4189472 1.8952321 2.2906048 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976890 0.1253802 -0.2271790 0.1559690 0.1741615 -0.3076061 + 2 -0.3587283 0.0675399 0.2955594 0.4398422 -0.2195414 -0.6477160 + 3 0.1006909 -0.1399587 0.0158185 0.0362342 -0.0425656 0.2153319 + 7 8 9 10 11 12 + 1 0.4693013 0.0135093 -0.2635042 -0.0758537 0.0921896 0.4380350 + 2 0.0588642 0.0552662 0.3821963 -0.0104104 -0.0281759 0.0406899 + 3 0.1597551 -0.4642460 0.1496959 0.4589909 -0.4572421 0.2133843 + 13 14 15 16 17 + 1 -0.1748541 0.0485129 -0.0376084 0.1332070 -0.4659711 + 2 -0.4430740 0.0139522 0.0247701 0.4443824 -0.1154167 + 3 0.1167048 -0.4955213 0.4809283 -0.1550158 -0.1929853 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3602890 4.4539162 3.4213983 -2.2104239 -4.1683542 -7.0788310 + 2 2.4229602 1.1112676 -1.4459849 2.7669055 2.0083950 -11.6170241 + 3 0.4716643 1.0225977 -0.3298584 -1.7114318 0.1823098 1.9401527 + 7 8 9 10 11 12 + 1 3.8456096 0.4927051 -1.6379645 -0.4977232 1.3476854 3.7445423 + 2 0.9936413 1.1335450 3.5536625 -0.0603913 -0.8016611 -0.1476339 + 3 1.1099533 -3.7447773 1.0591498 5.0286987 -3.6627768 1.5352455 + 13 14 15 16 17 + 1 -0.7044124 0.2056374 -0.9099503 0.4164194 -4.0805430 + 2 -3.9872698 0.0207105 0.6674033 3.8284545 -0.4469801 + 3 0.8679266 -5.1079725 3.8903234 -1.1308622 -1.4203427 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3602890 4.4539162 3.4213983 -2.2104239 -4.1683542 -7.0788310 + 2 2.4229602 1.1112676 -1.4459849 2.7669055 2.0083950 -11.6170241 + 3 0.4716643 1.0225977 -0.3298584 -1.7114318 0.1823098 1.9401527 + 7 8 9 10 11 12 + 1 3.8456096 0.4927051 -1.6379645 -0.4977232 1.3476854 3.7445423 + 2 0.9936413 1.1335450 3.5536625 -0.0603913 -0.8016611 -0.1476339 + 3 1.1099533 -3.7447773 1.0591498 5.0286987 -3.6627768 1.5352455 + 13 14 15 16 17 + 1 -0.7044124 0.2056374 -0.9099503 0.4164194 -4.0805430 + 2 -3.9872698 0.0207105 0.6674033 3.8284545 -0.4469801 + 3 0.8679266 -5.1079725 3.8903234 -1.1308622 -1.4203427 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165641 -0.0264960 0.0436949 -0.0017298 -0.0360525 0.0340799 + 2 0.0672898 -0.0094241 -0.0572261 -0.0432863 0.0453700 0.0704778 + 3 -0.0203666 0.0360786 -0.0039703 -0.0257903 0.0102400 -0.0233387 + 7 8 9 10 11 12 + 1 -0.0817597 -0.0028658 0.0451651 0.0138429 -0.0172130 -0.0769411 + 2 -0.0110320 -0.0112394 -0.0673887 0.0018753 0.0066139 -0.0062875 + 3 -0.0274961 0.0805953 -0.0257046 -0.0877442 0.0795915 -0.0369769 + 13 14 15 16 17 + 1 0.0296093 -0.0075047 0.0076525 -0.0218866 0.0818404 + 2 0.0782230 -0.0012277 -0.0051987 -0.0769570 0.0194177 + 3 -0.0200459 0.0883280 -0.0835664 0.0265926 0.0335742 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000094 0.0000671 -0.0000137 -0.0000085 -0.0000169 0.0000118 + 2 0.0000291 -0.0000295 -0.0000026 0.0000349 -0.0000970 0.0000511 + 3 0.0000503 -0.0000670 0.0000348 -0.0004054 -0.0000642 -0.0000403 + 7 8 9 10 11 12 + 1 0.0000088 0.0000057 -0.0000019 -0.0000515 -0.0000016 -0.0000036 + 2 -0.0000176 -0.0000031 -0.0000016 -0.0000150 0.0000084 -0.0000141 + 3 0.0000077 -0.0000143 0.0000115 0.0000220 -0.0000211 -0.0000108 + 13 14 15 16 17 + 1 -0.0000198 -0.0000142 0.0000197 -0.0000058 0.0000149 + 2 -0.0000062 -0.0000044 0.0000371 0.0000087 0.0000218 + 3 -0.0000161 0.0004879 0.0000164 0.0000036 0.0000051 + Max gradient component = 4.879E-04 + RMS gradient = 9.345E-05 + Gradient time: CPU 74.05 s wall 73.89 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4289289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.4002276464 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2025005771 1.50E-05 + 2 -272.2021808738 2.89E-06 + 3 -272.2021809602 2.18E-06 + 4 -272.2021810143 4.92E-07 + 5 -272.2021810174 1.83E-07 + 6 -272.2021810182 4.86E-08 + 7 -272.2021810182 2.34E-08 + 8 -272.2021810182 1.28E-08 + 9 -272.2021810170 1.16E-08 + 10 -272.2021810167 1.11E-08 + 11 -272.2021810139 1.05E-08 + 12 -272.2021810124 8.98E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 810.62 s wall 817.95 s + SCF energy in the final basis set = -272.2021810124 + Total energy in the final basis set = -272.2021810124 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.815 + 1.831 1.858 2.099 2.164 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.797 3.816 3.867 3.876 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.297 4.335 4.366 4.379 + 4.403 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.630 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.344 + 5.366 5.404 5.407 5.509 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.312 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.487 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.946 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.576 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.508 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.615 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.238 + 24.306 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680314 -0.004102 + 2 C -0.090314 0.029958 + 3 C -0.635996 0.005513 + 4 C -0.274885 -0.056207 + 5 C -0.664198 0.077192 + 6 O -0.117589 0.890929 + 7 H 0.206772 0.001977 + 8 H 0.225377 0.000004 + 9 H 0.190136 -0.000584 + 10 H 0.277706 0.001827 + 11 H 0.205997 -0.000023 + 12 H 0.197519 -0.001246 + 13 H 0.208247 0.001329 + 14 H 0.300807 0.037339 + 15 H 0.225616 -0.003854 + 16 H 0.206766 0.020670 + 17 H 0.218356 -0.000720 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0358 Z 0.2743 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1470 XY -3.4478 YY -42.8267 + XZ 0.4719 YZ 0.4431 ZZ -39.4118 + Octopole Moments (Debye-Ang^2) + XXX 5.7408 XXY -3.6729 XYY -2.2094 + YYY 0.1952 XXZ -1.1689 XYZ 0.1730 + YYZ 0.0420 XZZ 1.8600 YZZ 1.0300 + ZZZ 0.2085 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2226 XXXY 1.3623 XXYY -150.5102 + XYYY -4.1053 YYYY -334.3597 XXXZ 6.9305 + XXYZ -0.0194 XYYZ 0.9243 YYYZ -0.3202 + XXZZ -99.1219 XYZZ 0.7963 YYZZ -72.6513 + XZZZ -2.1947 YZZZ 1.0280 ZZZZ -88.5553 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2733222 2.6791243 6.2372799 -1.2826583 -6.5624219 -7.3633223 + 2 6.8251692 0.7114995 -5.3524551 1.4445399 5.1626083 -12.4701724 + 3 -0.8989543 3.9010943 -0.5921061 -4.4859742 0.9192159 1.9449248 + 7 8 9 10 11 12 + 1 2.1462590 0.5805214 -0.4629851 0.0585921 1.0101092 2.2115685 + 2 0.8426588 0.8565853 2.1733764 0.0631296 -0.5868559 -0.3001694 + 3 0.6096167 -2.0997011 0.6314972 2.6197564 -2.0477180 0.8615915 + 13 14 15 16 17 + 1 0.0570532 -0.1029309 -0.8886971 -0.2680007 -2.3228136 + 2 -2.2657844 0.0512338 0.5870509 2.2115543 0.0460314 + 3 0.5063104 -2.6540369 2.1313006 -0.6359562 -0.7108612 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2733222 2.6791243 6.2372799 -1.2826583 -6.5624219 -7.3633223 + 2 6.8251692 0.7114995 -5.3524551 1.4445399 5.1626083 -12.4701724 + 3 -0.8989543 3.9010943 -0.5921061 -4.4859742 0.9192159 1.9449248 + 7 8 9 10 11 12 + 1 2.1462590 0.5805214 -0.4629851 0.0585921 1.0101092 2.2115685 + 2 0.8426588 0.8565853 2.1733764 0.0631296 -0.5868559 -0.3001694 + 3 0.6096167 -2.0997011 0.6314972 2.6197564 -2.0477180 0.8615915 + 13 14 15 16 17 + 1 0.0570532 -0.1029309 -0.8886971 -0.2680007 -2.3228136 + 2 -2.2657844 0.0512338 0.5870509 2.2115543 0.0460314 + 3 0.5063104 -2.6540369 2.1313006 -0.6359562 -0.7108612 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5523606 -7.2316407 -9.4746507 3.3405525 10.5922432 14.7147815 + 2 -8.9564999 -1.8804555 6.5596243 -4.6052527 -6.9973598 24.6623114 + 3 0.3468094 -4.8151399 0.9102087 6.1733254 -1.0671091 -4.0747605 + 7 8 9 10 11 12 + 1 -6.3792340 -1.0839103 2.3191383 0.5015593 -2.4329993 -6.3171002 + 2 -1.8841307 -2.0341743 -6.0420392 0.0058064 1.4101384 0.4133750 + 3 -1.8517889 6.2281050 -1.8147186 -8.0194424 6.0880760 -2.5731926 + 13 14 15 16 17 + 1 0.7924359 -0.1452955 1.8283596 -0.2595566 6.7876777 + 2 6.6180093 -0.0849573 -1.2736926 -6.4076240 0.4969212 + 3 -1.4709879 8.1736559 -6.4187360 1.8951517 2.2905440 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977507 0.1253501 -0.2272666 0.1558441 0.1742162 -0.3075194 + 2 -0.3587891 0.0675232 0.2956132 0.4396312 -0.2195546 -0.6475127 + 3 0.1006950 -0.1403196 0.0158056 0.0377457 -0.0427454 0.2151421 + 7 8 9 10 11 12 + 1 0.4692946 0.0135129 -0.2634922 -0.0758919 0.0922031 0.4380294 + 2 0.0588642 0.0552669 0.3822128 -0.0104133 -0.0281778 0.0406909 + 3 0.1597535 -0.4642506 0.1497036 0.4589790 -0.4572440 0.2133796 + 13 14 15 16 17 + 1 -0.1748424 0.0486862 -0.0375879 0.1331951 -0.4659806 + 2 -0.4430856 0.0140135 0.0247469 0.4443850 -0.1154149 + 3 0.1167132 -0.4962836 0.4809178 -0.1550103 -0.1929817 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3602287 4.4537121 3.4209149 -2.2120942 -4.1679936 -7.0780244 + 2 2.4228536 1.1108232 -1.4455514 2.7643843 2.0088410 -11.6150813 + 3 0.4718688 1.0182159 -0.3299061 -1.6984458 0.1803373 1.9379940 + 7 8 9 10 11 12 + 1 3.8454471 0.4927490 -1.6378259 -0.4981507 1.3479032 3.7444385 + 2 0.9936224 1.1335603 3.5538392 -0.0604122 -0.8017119 -0.1476234 + 3 1.1099211 -3.7447640 1.0592349 5.0284719 -3.6627271 1.5351856 + 13 14 15 16 17 + 1 -0.7042740 0.2071464 -0.9097072 0.4162414 -4.0807113 + 2 -3.9873696 0.0209769 0.6671299 3.8286531 -0.4469340 + 3 0.8679957 -5.1124328 3.8900952 -1.1307742 -1.4202705 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3602287 4.4537121 3.4209149 -2.2120942 -4.1679936 -7.0780244 + 2 2.4228536 1.1108232 -1.4455514 2.7643843 2.0088410 -11.6150813 + 3 0.4718688 1.0182159 -0.3299061 -1.6984458 0.1803373 1.9379940 + 7 8 9 10 11 12 + 1 3.8454471 0.4927490 -1.6378259 -0.4981507 1.3479032 3.7444385 + 2 0.9936224 1.1335603 3.5538392 -0.0604122 -0.8017119 -0.1476234 + 3 1.1099211 -3.7447640 1.0592349 5.0284719 -3.6627271 1.5351856 + 13 14 15 16 17 + 1 -0.7042740 0.2071464 -0.9097072 0.4162414 -4.0807113 + 2 -3.9873696 0.0209769 0.6671299 3.8286531 -0.4469340 + 3 0.8679957 -5.1124328 3.8900952 -1.1307742 -1.4202705 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165694 -0.0264866 0.0437056 -0.0016986 -0.0360627 0.0340606 + 2 0.0672940 -0.0094174 -0.0572326 -0.0432386 0.0453676 0.0704351 + 3 -0.0203695 0.0361433 -0.0039698 -0.0260535 0.0102710 -0.0233031 + 7 8 9 10 11 12 + 1 -0.0817574 -0.0028652 0.0451629 0.0138501 -0.0172145 -0.0769395 + 2 -0.0110317 -0.0112382 -0.0673909 0.0018758 0.0066137 -0.0062877 + 3 -0.0274960 0.0805953 -0.0257058 -0.0877413 0.0795912 -0.0369762 + 13 14 15 16 17 + 1 0.0296076 -0.0075375 0.0076483 -0.0218843 0.0818416 + 2 0.0782239 -0.0012384 -0.0051939 -0.0769583 0.0194176 + 3 -0.0200469 0.0884606 -0.0835639 0.0265915 0.0335733 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000090 0.0000592 -0.0000169 -0.0000544 -0.0000187 -0.0000241 + 2 0.0000278 -0.0000270 -0.0000016 0.0000641 -0.0000976 -0.0000198 + 3 0.0000494 -0.0000060 0.0000322 0.0005977 -0.0000303 -0.0000027 + 7 8 9 10 11 12 + 1 0.0000093 0.0000079 -0.0000019 -0.0000410 0.0000017 -0.0000033 + 2 -0.0000170 -0.0000000 -0.0000017 -0.0000137 0.0000065 -0.0000147 + 3 0.0000064 -0.0000154 0.0000112 0.0000237 -0.0000219 -0.0000121 + 13 14 15 16 17 + 1 -0.0000196 0.0000687 0.0000157 -0.0000051 0.0000138 + 2 -0.0000065 0.0000285 0.0000412 0.0000102 0.0000213 + 3 -0.0000155 -0.0006369 0.0000137 0.0000026 0.0000038 + Max gradient component = 6.369E-04 + RMS gradient = 1.255E-04 + Gradient time: CPU 72.69 s wall 72.52 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8467770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3935343359 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9131 shell pairs + There are 47309 function pairs ( 56933 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2020174638 7.94E-06 + 2 -272.2021815351 1.38E-06 + 3 -272.2021815572 9.72E-07 + 4 -272.2021815685 2.43E-07 + 5 -272.2021815681 9.27E-08 + 6 -272.2021815677 2.29E-08 + 7 -272.2021815678 9.76E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 481.87 s wall 487.45 s + SCF energy in the final basis set = -272.2021815678 + Total energy in the final basis set = -272.2021815678 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.563 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680416 -0.004103 + 2 C -0.090485 0.030008 + 3 C -0.635961 0.005510 + 4 C -0.273937 -0.056274 + 5 C -0.664520 0.077188 + 6 O -0.117584 0.890909 + 7 H 0.206782 0.001980 + 8 H 0.225389 0.000003 + 9 H 0.190148 -0.000584 + 10 H 0.277706 0.001825 + 11 H 0.206016 -0.000022 + 12 H 0.197518 -0.001246 + 13 H 0.208251 0.001327 + 14 H 0.300265 0.037376 + 15 H 0.225629 -0.003854 + 16 H 0.206755 0.020679 + 17 H 0.218445 -0.000722 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7344 Y -2.0356 Z 0.2733 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1459 XY -3.4478 YY -42.8270 + XZ 0.4699 YZ 0.4432 ZZ -39.4132 + Octopole Moments (Debye-Ang^2) + XXX 5.7411 XXY -3.6741 XYY -2.2097 + YYY 0.1953 XXZ -1.1773 XYZ 0.1744 + YYZ 0.0400 XZZ 1.8593 YZZ 1.0304 + ZZZ 0.2019 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2311 XXXY 1.3606 XXYY -150.5101 + XYYY -4.1023 YYYY -334.3574 XXXZ 6.9106 + XXYZ -0.0143 XYYZ 0.9228 YYYZ -0.3219 + XXZZ -99.1256 XYZZ 0.7967 YYZZ -72.6562 + XZZZ -2.1979 YZZZ 1.0277 ZZZZ -88.5796 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2731788 2.6787828 6.2371612 -1.2822851 -6.5609764 -7.3630324 + 2 6.8250853 0.7115268 -5.3523878 1.4448229 5.1624550 -12.4697497 + 3 -0.8988868 3.9010014 -0.5920709 -4.4882137 0.9194138 1.9448103 + 7 8 9 10 11 12 + 1 2.1462468 0.5805135 -0.4630020 0.0585531 1.0101017 2.2115584 + 2 0.8426540 0.8565802 2.1733542 0.0631449 -0.5868512 -0.3001652 + 3 0.6096208 -2.0996774 0.6315062 2.6197358 -2.0476998 0.8615937 + 13 14 15 16 17 + 1 0.0570429 -0.1032391 -0.8898728 -0.2679493 -2.3227821 + 2 -2.2657702 0.0510001 0.5867724 2.2115158 0.0460126 + 3 0.5063130 -2.6512889 2.1306824 -0.6359236 -0.7109163 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2731788 2.6787828 6.2371612 -1.2822851 -6.5609764 -7.3630324 + 2 6.8250853 0.7115268 -5.3523878 1.4448229 5.1624550 -12.4697497 + 3 -0.8988868 3.9010014 -0.5920709 -4.4882137 0.9194138 1.9448103 + 7 8 9 10 11 12 + 1 2.1462468 0.5805135 -0.4630020 0.0585531 1.0101017 2.2115584 + 2 0.8426540 0.8565802 2.1733542 0.0631449 -0.5868512 -0.3001652 + 3 0.6096208 -2.0996774 0.6315062 2.6197358 -2.0476998 0.8615937 + 13 14 15 16 17 + 1 0.0570429 -0.1032391 -0.8898728 -0.2679493 -2.3227821 + 2 -2.2657702 0.0510001 0.5867724 2.2115158 0.0460126 + 3 0.5063130 -2.6512889 2.1306824 -0.6359236 -0.7109163 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5533041 -7.2308219 -9.4742993 3.3392528 10.5844592 14.7150310 + 2 -8.9562780 -1.8804907 6.5594732 -4.6068083 -6.9983000 24.6628244 + 3 0.3476319 -4.8174917 0.9098326 6.1825569 -1.0690433 -4.0752806 + 7 8 9 10 11 12 + 1 -6.3792647 -1.0838164 2.3192321 0.5012017 -2.4328820 -6.3171119 + 2 -1.8841223 -2.0341662 -6.0419003 0.0059439 1.4100952 0.4133475 + 3 -1.8518034 6.2280056 -1.8146914 -8.0196576 6.0880417 -2.5732275 + 13 14 15 16 17 + 1 0.7925156 -0.1443536 1.8366756 -0.2598980 6.7873840 + 2 6.6179359 -0.0843182 -1.2727323 -6.4074921 0.4969883 + 3 -1.4709454 8.1690507 -6.4174886 1.8960528 2.2884571 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976417 0.1253082 -0.2272568 0.1558863 0.1748350 -0.3075696 + 2 -0.3587676 0.0675078 0.2956093 0.4397224 -0.2194925 -0.6475813 + 3 0.1006393 -0.1401459 0.0158309 0.0370029 -0.0425928 0.2151915 + 7 8 9 10 11 12 + 1 0.4692950 0.0135067 -0.2634974 -0.0758613 0.0921964 0.4380312 + 2 0.0588636 0.0552672 0.3822046 -0.0104227 -0.0281760 0.0406926 + 3 0.1597535 -0.4642427 0.1496997 0.4589975 -0.4572413 0.2133827 + 13 14 15 16 17 + 1 -0.1748481 0.0486103 -0.0382502 0.1332114 -0.4659554 + 2 -0.4430800 0.0139690 0.0247133 0.4443838 -0.1154137 + 3 0.1167085 -0.4959190 0.4808509 -0.1550687 -0.1928470 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3612235 4.4532800 3.4206729 -2.2111790 -4.1622446 -7.0785079 + 2 2.4226939 1.1108441 -1.4454634 2.7655785 2.0098855 -11.6159368 + 3 0.4710223 1.0204940 -0.3295857 -1.7052978 0.1819593 1.9385718 + 7 8 9 10 11 12 + 1 3.8454901 0.4926679 -1.6378986 -0.4977846 1.3477979 3.7444588 + 2 0.9936188 1.1335564 3.5537292 -0.0605577 -0.8016743 -0.1476013 + 3 1.1099320 -3.7446949 1.0592023 5.0286906 -3.6627134 1.5352162 + 13 14 15 16 17 + 1 -0.7043385 0.2065291 -0.9162213 0.4165168 -4.0804627 + 2 -3.9873156 0.0205970 0.6664668 3.8285620 -0.4469831 + 3 0.8679545 -5.1103098 3.8894872 -1.1316465 -1.4182819 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3612235 4.4532800 3.4206729 -2.2111790 -4.1622446 -7.0785079 + 2 2.4226939 1.1108441 -1.4454634 2.7655785 2.0098855 -11.6159368 + 3 0.4710223 1.0204940 -0.3295857 -1.7052978 0.1819593 1.9385718 + 7 8 9 10 11 12 + 1 3.8454901 0.4926679 -1.6378986 -0.4977846 1.3477979 3.7444588 + 2 0.9936188 1.1335564 3.5537292 -0.0605577 -0.8016743 -0.1476013 + 3 1.1099320 -3.7446949 1.0592023 5.0286906 -3.6627134 1.5352162 + 13 14 15 16 17 + 1 -0.7043385 0.2065291 -0.9162213 0.4165168 -4.0804627 + 2 -3.9873156 0.0205970 0.6664668 3.8285620 -0.4469831 + 3 0.8679545 -5.1103098 3.8894872 -1.1316465 -1.4182819 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165519 -0.0264830 0.0437066 -0.0017144 -0.0361788 0.0340725 + 2 0.0672948 -0.0094178 -0.0572331 -0.0432592 0.0453507 0.0704544 + 3 -0.0203572 0.0361102 -0.0039738 -0.0259147 0.0102461 -0.0233127 + 7 8 9 10 11 12 + 1 -0.0817581 -0.0028646 0.0451640 0.0138446 -0.0172138 -0.0769399 + 2 -0.0110318 -0.0112389 -0.0673898 0.0018776 0.0066136 -0.0062881 + 3 -0.0274959 0.0805943 -0.0257053 -0.0877449 0.0795909 -0.0369767 + 13 14 15 16 17 + 1 0.0296085 -0.0075230 0.0077783 -0.0218888 0.0818379 + 2 0.0782234 -0.0012293 -0.0051860 -0.0769581 0.0194175 + 3 -0.0200463 0.0883957 -0.0835545 0.0266055 0.0335394 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000085 0.0000661 -0.0000153 -0.0000393 -0.0001057 -0.0000063 + 2 0.0000284 -0.0000298 -0.0000019 0.0000562 -0.0001013 0.0000110 + 3 0.0000494 -0.0000319 0.0000330 0.0001336 -0.0000170 -0.0000198 + 7 8 9 10 11 12 + 1 0.0000090 0.0000071 -0.0000018 -0.0000465 0.0000002 -0.0000035 + 2 -0.0000176 -0.0000014 -0.0000020 -0.0000140 0.0000073 -0.0000144 + 3 0.0000070 -0.0000151 0.0000114 0.0000214 -0.0000219 -0.0000116 + 13 14 15 16 17 + 1 -0.0000196 0.0000238 0.0001097 -0.0000079 0.0000217 + 2 -0.0000065 0.0000186 0.0000342 0.0000115 0.0000217 + 3 -0.0000157 -0.0000712 -0.0000225 0.0000196 -0.0000486 + Max gradient component = 1.336E-04 + RMS gradient = 4.071E-05 + Gradient time: CPU 74.24 s wall 74.24 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8447770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3968930858 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021937897 4.74E-06 + 2 -272.2021816253 6.81E-07 + 3 -272.2021816327 4.94E-07 + 4 -272.2021816359 1.23E-07 + 5 -272.2021816365 4.89E-08 + 6 -272.2021816357 1.59E-08 + 7 -272.2021816366 5.23E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 481.38 s wall 485.49 s + SCF energy in the final basis set = -272.2021816366 + Total energy in the final basis set = -272.2021816366 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.170 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.112 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.981 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.459 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.578 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680141 -0.004112 + 2 C -0.090680 0.030019 + 3 C -0.636054 0.005510 + 4 C -0.274232 -0.056277 + 5 C -0.664000 0.077188 + 6 O -0.117609 0.890895 + 7 H 0.206769 0.001980 + 8 H 0.225393 0.000003 + 9 H 0.190139 -0.000585 + 10 H 0.277721 0.001829 + 11 H 0.206021 -0.000023 + 12 H 0.197519 -0.001246 + 13 H 0.208256 0.001326 + 14 H 0.300180 0.037401 + 15 H 0.225595 -0.003854 + 16 H 0.206816 0.020661 + 17 H 0.218307 -0.000716 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7350 Y -2.0358 Z 0.2736 + Tot 2.1817 + Quadrupole Moments (Debye-Ang) + XX -40.1479 XY -3.4475 YY -42.8270 + XZ 0.4732 YZ 0.4429 ZZ -39.4130 + Octopole Moments (Debye-Ang^2) + XXX 5.7401 XXY -3.6717 XYY -2.2087 + YYY 0.1949 XXZ -1.1644 XYZ 0.1719 + YYZ 0.0397 XZZ 1.8592 YZZ 1.0297 + ZZZ 0.2017 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2062 XXXY 1.3630 XXYY -150.5057 + XYYY -4.1073 YYYY -334.3573 XXXZ 6.9423 + XXYZ -0.0244 XYYZ 0.9225 YYYZ -0.3210 + XXZZ -99.1272 XYZZ 0.7965 YYZZ -72.6557 + XZZZ -2.1982 YZZZ 1.0273 ZZZZ -88.5795 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2733098 2.6790118 6.2372112 -1.2823409 -6.5634899 -7.3632450 + 2 6.8251218 0.7113988 -5.3524429 1.4445694 5.1624382 -12.4698991 + 3 -0.8989759 3.9008719 -0.5921046 -4.4885668 0.9188625 1.9447361 + 7 8 9 10 11 12 + 1 2.1462598 0.5805213 -0.4629788 0.0586118 1.0101057 2.2115657 + 2 0.8426571 0.8565834 2.1733782 0.0631109 -0.5868563 -0.3001703 + 3 0.6096164 -2.0996900 0.6314905 2.6197458 -2.0477057 0.8615918 + 13 14 15 16 17 + 1 0.0570462 -0.1032488 -0.8875005 -0.2680331 -2.3228063 + 2 -2.2657801 0.0509922 0.5873128 2.2115493 0.0460366 + 3 0.5063099 -2.6513088 2.1318931 -0.6359755 -0.7107908 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2733098 2.6790118 6.2372112 -1.2823409 -6.5634899 -7.3632450 + 2 6.8251218 0.7113988 -5.3524429 1.4445694 5.1624382 -12.4698991 + 3 -0.8989759 3.9008719 -0.5921046 -4.4885668 0.9188625 1.9447361 + 7 8 9 10 11 12 + 1 2.1462598 0.5805213 -0.4629788 0.0586118 1.0101057 2.2115657 + 2 0.8426571 0.8565834 2.1733782 0.0631109 -0.5868563 -0.3001703 + 3 0.6096164 -2.0996900 0.6314905 2.6197458 -2.0477057 0.8615918 + 13 14 15 16 17 + 1 0.0570462 -0.1032488 -0.8875005 -0.2680331 -2.3228063 + 2 -2.2657801 0.0509922 0.5873128 2.2115493 0.0460366 + 3 0.5063099 -2.6513088 2.1318931 -0.6359755 -0.7107908 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5513887 -7.2323081 -9.4753603 3.3393682 10.6001001 14.7151335 + 2 -8.9567450 -1.8808313 6.5601849 -4.6067434 -6.9956691 24.6632947 + 3 0.3461300 -4.8170775 0.9104301 6.1818462 -1.0670644 -4.0761429 + 7 8 9 10 11 12 + 1 -6.3793606 -1.0839469 2.3192020 0.5014847 -2.4328862 -6.3171814 + 2 -1.8841633 -2.0341582 -6.0419653 0.0056483 1.4101170 0.4134091 + 3 -1.8518034 6.2281801 -1.8146567 -8.0194223 6.0881323 -2.5732148 + 13 14 15 16 17 + 1 0.7925284 -0.1439860 1.8202705 -0.2594228 6.7877536 + 2 6.6179455 -0.0847766 -1.2749325 -6.4075304 0.4969156 + 3 -1.4709545 8.1688116 -6.4201855 1.8943102 2.2926818 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977978 0.1254251 -0.2271889 0.1559322 0.1735401 -0.3075588 + 2 -0.3587511 0.0675549 0.2955623 0.4397548 -0.2196041 -0.6476481 + 3 0.1007479 -0.1401416 0.0157970 0.0369972 -0.0427248 0.2152743 + 7 8 9 10 11 12 + 1 0.4693011 0.0135153 -0.2634990 -0.0758854 0.0921969 0.4380333 + 2 0.0588655 0.0552658 0.3822046 -0.0104011 -0.0281768 0.0406883 + 3 0.1597546 -0.4642540 0.1496998 0.4589719 -0.4572452 0.2133808 + 13 14 15 16 17 + 1 -0.1748494 0.0485854 -0.0369449 0.1331908 -0.4659962 + 2 -0.4430791 0.0139938 0.0248036 0.4443846 -0.1154179 + 3 0.1167095 -0.4958857 0.4809939 -0.1549561 -0.1931194 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3593046 4.4544322 3.4216287 -2.2112697 -4.1741439 -7.0784037 + 2 2.4231137 1.1112747 -1.4460815 2.7657286 2.0073543 -11.6161859 + 3 0.4725271 1.0201945 -0.3301215 -1.7042928 0.1805845 1.9394387 + 7 8 9 10 11 12 + 1 3.8455677 0.4927830 -1.6378902 -0.4981057 1.3477972 3.7445195 + 2 0.9936555 1.1335459 3.5537712 -0.0602463 -0.8016902 -0.1476542 + 3 1.1099357 -3.7448469 1.0591828 5.0284694 -3.6627943 1.5352074 + 13 14 15 16 17 + 1 -0.7043536 0.2061996 -0.9034216 0.4161443 -4.0807883 + 2 -3.9873160 0.0210327 0.6680668 3.8285613 -0.4469306 + 3 0.8679657 -5.1100839 3.8909264 -1.1299708 -1.4223220 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3593046 4.4544322 3.4216287 -2.2112697 -4.1741439 -7.0784037 + 2 2.4231137 1.1112747 -1.4460815 2.7657286 2.0073543 -11.6161859 + 3 0.4725271 1.0201945 -0.3301215 -1.7042928 0.1805845 1.9394387 + 7 8 9 10 11 12 + 1 3.8455677 0.4927830 -1.6378902 -0.4981057 1.3477972 3.7445195 + 2 0.9936555 1.1335459 3.5537712 -0.0602463 -0.8016902 -0.1476542 + 3 1.1099357 -3.7448469 1.0591828 5.0284694 -3.6627943 1.5352074 + 13 14 15 16 17 + 1 -0.7043536 0.2061996 -0.9034216 0.4161443 -4.0807883 + 2 -3.9873160 0.0210327 0.6680668 3.8285613 -0.4469306 + 3 0.8679657 -5.1100839 3.8909264 -1.1299708 -1.4223220 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165815 -0.0265006 0.0436941 -0.0017152 -0.0359357 0.0340686 + 2 0.0672892 -0.0094240 -0.0572253 -0.0432660 0.0453868 0.0704589 + 3 -0.0203792 0.0361136 -0.0039672 -0.0259326 0.0102664 -0.0233270 + 7 8 9 10 11 12 + 1 -0.0817590 -0.0028663 0.0451639 0.0138487 -0.0172139 -0.0769406 + 2 -0.0110321 -0.0112386 -0.0673899 0.0018734 0.0066139 -0.0062872 + 3 -0.0274961 0.0805963 -0.0257051 -0.0877405 0.0795919 -0.0369764 + 13 14 15 16 17 + 1 0.0296086 -0.0075182 0.0075222 -0.0218821 0.0818441 + 2 0.0782233 -0.0012360 -0.0052067 -0.0769575 0.0194178 + 3 -0.0200464 0.0883917 -0.0835758 0.0265783 0.0336080 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000093 0.0000605 -0.0000152 -0.0000254 0.0000706 -0.0000053 + 2 0.0000285 -0.0000270 -0.0000024 0.0000434 -0.0000939 0.0000205 + 3 0.0000498 -0.0000391 0.0000338 0.0000512 -0.0000758 -0.0000208 + 7 8 9 10 11 12 + 1 0.0000090 0.0000064 -0.0000020 -0.0000459 -0.0000003 -0.0000035 + 2 -0.0000172 -0.0000017 -0.0000012 -0.0000147 0.0000076 -0.0000143 + 3 0.0000072 -0.0000146 0.0000113 0.0000243 -0.0000211 -0.0000113 + 13 14 15 16 17 + 1 -0.0000197 0.0000320 -0.0000744 -0.0000030 0.0000068 + 2 -0.0000064 0.0000061 0.0000440 0.0000073 0.0000216 + 3 -0.0000158 -0.0000752 0.0000522 -0.0000138 0.0000575 + Max gradient component = 9.392E-05 + RMS gradient = 3.501E-05 + Gradient time: CPU 73.31 s wall 73.40 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8981537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3963229117 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021847486 3.23E-06 + 2 -272.2021815288 4.42E-07 + 3 -272.2021815320 2.70E-07 + 4 -272.2021815324 1.18E-07 + 5 -272.2021815323 2.44E-08 + 6 -272.2021815339 6.78E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 414.92 s wall 418.69 s + SCF energy in the final basis set = -272.2021815339 + Total energy in the final basis set = -272.2021815339 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.563 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680303 -0.004112 + 2 C -0.090411 0.030022 + 3 C -0.636044 0.005509 + 4 C -0.274372 -0.056275 + 5 C -0.663884 0.077190 + 6 O -0.117612 0.890883 + 7 H 0.206769 0.001980 + 8 H 0.225403 0.000002 + 9 H 0.190119 -0.000584 + 10 H 0.277688 0.001829 + 11 H 0.206022 -0.000023 + 12 H 0.197523 -0.001246 + 13 H 0.208254 0.001327 + 14 H 0.300205 0.037401 + 15 H 0.225526 -0.003855 + 16 H 0.206695 0.020674 + 17 H 0.218424 -0.000722 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7346 Y -2.0355 Z 0.2736 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1467 XY -3.4471 YY -42.8276 + XZ 0.4717 YZ 0.4414 ZZ -39.4131 + Octopole Moments (Debye-Ang^2) + XXX 5.7409 XXY -3.6724 XYY -2.2105 + YYY 0.1927 XXZ -1.1710 XYZ 0.1703 + YYZ 0.0429 XZZ 1.8596 YZZ 1.0303 + ZZZ 0.2016 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2182 XXXY 1.3599 XXYY -150.5092 + XYYY -4.1084 YYYY -334.3482 XXXZ 6.9253 + XXYZ -0.0234 XYYZ 0.9283 YYYZ -0.3237 + XXZZ -99.1256 XYZZ 0.7974 YYZZ -72.6568 + XZZZ -2.1983 YZZZ 1.0272 ZZZZ -88.5799 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732260 2.6789612 6.2372137 -1.2821862 -6.5622245 -7.3630639 + 2 6.8251439 0.7115204 -5.3524078 1.4447386 5.1637199 -12.4699859 + 3 -0.8989239 3.9009153 -0.5920973 -4.4885570 0.9190222 1.9446307 + 7 8 9 10 11 12 + 1 2.1462518 0.5805159 -0.4630024 0.0585994 1.0101062 2.2115646 + 2 0.8426589 0.8565860 2.1733701 0.0631398 -0.5868525 -0.3001663 + 3 0.6096189 -2.0996825 0.6315026 2.6197426 -2.0477044 0.8615924 + 13 14 15 16 17 + 1 0.0570495 -0.1032400 -0.8889572 -0.2680080 -2.3228062 + 2 -2.2657765 0.0510025 0.5856988 2.2115403 0.0460698 + 3 0.5063100 -2.6513071 2.1316975 -0.6358860 -0.7108739 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732260 2.6789612 6.2372137 -1.2821862 -6.5622245 -7.3630639 + 2 6.8251439 0.7115204 -5.3524078 1.4447386 5.1637199 -12.4699859 + 3 -0.8989239 3.9009153 -0.5920973 -4.4885570 0.9190222 1.9446307 + 7 8 9 10 11 12 + 1 2.1462518 0.5805159 -0.4630024 0.0585994 1.0101062 2.2115646 + 2 0.8426589 0.8565860 2.1733701 0.0631398 -0.5868525 -0.3001663 + 3 0.6096189 -2.0996825 0.6315026 2.6197426 -2.0477044 0.8615924 + 13 14 15 16 17 + 1 0.0570495 -0.1032400 -0.8889572 -0.2680080 -2.3228062 + 2 -2.2657765 0.0510025 0.5856988 2.2115403 0.0460698 + 3 0.5063100 -2.6513071 2.1316975 -0.6358860 -0.7108739 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5523409 -7.2300789 -9.4751804 3.3384207 10.5915579 14.7151271 + 2 -8.9564723 -1.8813419 6.5600367 -4.6061484 -7.0048917 24.6631823 + 3 0.3468423 -4.8180943 0.9101545 6.1821858 -1.0675744 -4.0756350 + 7 8 9 10 11 12 + 1 -6.3793842 -1.0837851 2.3191274 0.5010717 -2.4328863 -6.3171542 + 2 -1.8841170 -2.0341928 -6.0420001 0.0057837 1.4101067 0.4133700 + 3 -1.8518316 6.2280521 -1.8146240 -8.0196101 6.0881286 -2.5732439 + 13 14 15 16 17 + 1 0.7925515 -0.1439996 1.8293865 -0.2597981 6.7873650 + 2 6.6179129 -0.0845006 -1.2655534 -6.4078476 0.4966735 + 3 -1.4709479 8.1689266 -6.4198814 1.8974760 2.2896766 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977147 0.1252561 -0.2271988 0.1560016 0.1741903 -0.3075887 + 2 -0.3587739 0.0675819 0.2955629 0.4396836 -0.2189078 -0.6476354 + 3 0.1006920 -0.1400856 0.0158149 0.0369852 -0.0427066 0.2152503 + 7 8 9 10 11 12 + 1 0.4693042 0.0135043 -0.2634906 -0.0758607 0.0921969 0.4380315 + 2 0.0588624 0.0552687 0.3822136 -0.0104120 -0.0281769 0.0406908 + 3 0.1597567 -0.4642462 0.1496974 0.4589877 -0.4572457 0.2133828 + 13 14 15 16 17 + 1 -0.1748515 0.0485851 -0.0376283 0.1332167 -0.4659534 + 2 -0.4430758 0.0139776 0.0241202 0.4444199 -0.1153997 + 3 0.1167085 -0.4958968 0.4809837 -0.1551582 -0.1929200 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3602722 4.4523930 3.4214535 -2.2105384 -4.1674787 -7.0785517 + 2 2.4228368 1.1116421 -1.4459683 2.7650174 2.0146507 -11.6159936 + 3 0.4718080 1.0211275 -0.3298679 -1.7046329 0.1809432 1.9390521 + 7 8 9 10 11 12 + 1 3.8455969 0.4926360 -1.6377988 -0.4976998 1.3477968 3.7444950 + 2 0.9936097 1.1335755 3.5538054 -0.0604011 -0.8016835 -0.1476211 + 3 1.1099594 -3.7447331 1.0591399 5.0286471 -3.6627917 1.5352343 + 13 14 15 16 17 + 1 -0.7043783 0.2062046 -0.9104459 0.4164706 -4.0804270 + 2 -3.9872900 0.0207605 0.6609309 3.8288657 -0.4467371 + 3 0.8679599 -5.1101913 3.8908021 -1.1330045 -1.4194520 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3602722 4.4523930 3.4214535 -2.2105384 -4.1674787 -7.0785517 + 2 2.4228368 1.1116421 -1.4459683 2.7650174 2.0146507 -11.6159936 + 3 0.4718080 1.0211275 -0.3298679 -1.7046329 0.1809432 1.9390521 + 7 8 9 10 11 12 + 1 3.8455969 0.4926360 -1.6377988 -0.4976998 1.3477968 3.7444950 + 2 0.9936097 1.1335755 3.5538054 -0.0604011 -0.8016835 -0.1476211 + 3 1.1099594 -3.7447331 1.0591399 5.0286471 -3.6627917 1.5352343 + 13 14 15 16 17 + 1 -0.7043783 0.2062046 -0.9104459 0.4164706 -4.0804270 + 2 -3.9872900 0.0207605 0.6609309 3.8288657 -0.4467371 + 3 0.8679599 -5.1101913 3.8908021 -1.1330045 -1.4194520 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165664 -0.0264707 0.0436965 -0.0017253 -0.0360656 0.0340731 + 2 0.0672943 -0.0094289 -0.0572259 -0.0432525 0.0452473 0.0704551 + 3 -0.0203684 0.0361011 -0.0039707 -0.0259281 0.0102600 -0.0233218 + 7 8 9 10 11 12 + 1 -0.0817597 -0.0028641 0.0451627 0.0138433 -0.0172138 -0.0769403 + 2 -0.0110315 -0.0112392 -0.0673908 0.0018756 0.0066138 -0.0062877 + 3 -0.0274964 0.0805947 -0.0257045 -0.0877434 0.0795919 -0.0369768 + 13 14 15 16 17 + 1 0.0296091 -0.0075180 0.0076576 -0.0218885 0.0818374 + 2 0.0782229 -0.0012319 -0.0050705 -0.0769636 0.0194135 + 3 -0.0200463 0.0883933 -0.0835722 0.0266283 0.0335594 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000090 0.0000607 -0.0000155 -0.0000275 -0.0000206 -0.0000041 + 2 0.0000287 -0.0000265 -0.0000024 0.0000387 -0.0001816 0.0000225 + 3 0.0000499 -0.0000360 0.0000335 0.0000530 -0.0000556 -0.0000237 + 7 8 9 10 11 12 + 1 0.0000090 0.0000069 -0.0000017 -0.0000461 -0.0000002 -0.0000035 + 2 -0.0000174 -0.0000018 -0.0000018 -0.0000140 0.0000075 -0.0000143 + 3 0.0000070 -0.0000149 0.0000114 0.0000239 -0.0000213 -0.0000113 + 13 14 15 16 17 + 1 -0.0000197 0.0000321 0.0000127 -0.0000073 0.0000158 + 2 -0.0000065 0.0000080 0.0001260 0.0000147 0.0000201 + 3 -0.0000159 -0.0000753 0.0000297 0.0000556 -0.0000099 + Max gradient component = 1.816E-04 + RMS gradient = 4.110E-05 + Gradient time: CPU 75.13 s wall 75.13 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.9001537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3941042125 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021630376 4.67E-06 + 2 -272.2021816707 6.59E-07 + 3 -272.2021816779 4.55E-07 + 4 -272.2021816806 1.20E-07 + 5 -272.2021816803 4.22E-08 + 6 -272.2021816801 1.92E-08 + 7 -272.2021816811 4.46E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 481.32 s wall 486.28 s + SCF energy in the final basis set = -272.2021816811 + Total energy in the final basis set = -272.2021816811 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.815 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.011 4.040 + 4.057 4.079 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.578 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680254 -0.004104 + 2 C -0.090755 0.030006 + 3 C -0.635970 0.005511 + 4 C -0.273797 -0.056279 + 5 C -0.664637 0.077188 + 6 O -0.117582 0.890920 + 7 H 0.206782 0.001980 + 8 H 0.225379 0.000003 + 9 H 0.190168 -0.000585 + 10 H 0.277739 0.001826 + 11 H 0.206016 -0.000023 + 12 H 0.197514 -0.001246 + 13 H 0.208254 0.001327 + 14 H 0.300241 0.037379 + 15 H 0.225698 -0.003853 + 16 H 0.206877 0.020666 + 17 H 0.218328 -0.000716 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0359 Z 0.2734 + Tot 2.1817 + Quadrupole Moments (Debye-Ang) + XX -40.1471 XY -3.4482 YY -42.8264 + XZ 0.4715 YZ 0.4446 ZZ -39.4131 + Octopole Moments (Debye-Ang^2) + XXX 5.7403 XXY -3.6734 XYY -2.2079 + YYY 0.1974 XXZ -1.1707 XYZ 0.1760 + YYZ 0.0368 XZZ 1.8589 YZZ 1.0298 + ZZZ 0.2020 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2191 XXXY 1.3637 XXYY -150.5066 + XYYY -4.1012 YYYY -334.3665 XXXZ 6.9276 + XXYZ -0.0153 XYYZ 0.9170 YYYZ -0.3191 + XXZZ -99.1271 XYZZ 0.7958 YYZZ -72.6550 + XZZZ -2.1979 YZZZ 1.0278 ZZZZ -88.5792 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732625 2.6788332 6.2371587 -1.2824396 -6.5622413 -7.3632134 + 2 6.8250632 0.7114054 -5.3524229 1.4446539 5.1611735 -12.4696631 + 3 -0.8989388 3.9009582 -0.5920782 -4.4882234 0.9192542 1.9449155 + 7 8 9 10 11 12 + 1 2.1462549 0.5805190 -0.4629784 0.0585655 1.0101012 2.2115595 + 2 0.8426521 0.8565776 2.1733623 0.0631160 -0.5868550 -0.3001691 + 3 0.6096183 -2.0996849 0.6314941 2.6197390 -2.0477012 0.8615932 + 13 14 15 16 17 + 1 0.0570396 -0.1032479 -0.8884168 -0.2679744 -2.3227822 + 2 -2.2657738 0.0509898 0.5883859 2.2115248 0.0459795 + 3 0.5063129 -2.6512906 2.1308780 -0.6360131 -0.7108331 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732625 2.6788332 6.2371587 -1.2824396 -6.5622413 -7.3632134 + 2 6.8250632 0.7114054 -5.3524229 1.4446539 5.1611735 -12.4696631 + 3 -0.8989388 3.9009582 -0.5920782 -4.4882234 0.9192542 1.9449155 + 7 8 9 10 11 12 + 1 2.1462549 0.5805190 -0.4629784 0.0585655 1.0101012 2.2115595 + 2 0.8426521 0.8565776 2.1733623 0.0631160 -0.5868550 -0.3001691 + 3 0.6096183 -2.0996849 0.6314941 2.6197390 -2.0477012 0.8615932 + 13 14 15 16 17 + 1 0.0570396 -0.1032479 -0.8884168 -0.2679744 -2.3227822 + 2 -2.2657738 0.0509898 0.5883859 2.2115248 0.0459795 + 3 0.5063129 -2.6512906 2.1308780 -0.6360131 -0.7108331 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5523586 -7.2330462 -9.4744845 3.3401965 10.5930044 14.7150456 + 2 -8.9565604 -1.8799760 6.5596272 -4.6074143 -6.9890809 24.6629439 + 3 0.3469238 -4.8164816 0.9101121 6.1822426 -1.0685455 -4.0758020 + 7 8 9 10 11 12 + 1 -6.3792402 -1.0839777 2.3193073 0.5016114 -2.4328820 -6.3171383 + 2 -1.8841679 -2.0341311 -6.0418634 0.0058086 1.4101049 0.4133865 + 3 -1.8517756 6.2281319 -1.8147238 -8.0194723 6.0880450 -2.5731984 + 13 14 15 16 17 + 1 0.7924928 -0.1443458 1.8275642 -0.2595236 6.7877744 + 2 6.6179693 -0.0845967 -1.2821085 -6.4071729 0.4972316 + 3 -1.4709534 8.1689382 -6.4177920 1.8928864 2.2914646 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977243 0.1254771 -0.2272467 0.1558171 0.1741848 -0.3075403 + 2 -0.3587440 0.0674805 0.2956085 0.4397943 -0.2201884 -0.6475945 + 3 0.1006949 -0.1402016 0.0158126 0.0370133 -0.0426102 0.2152164 + 7 8 9 10 11 12 + 1 0.4692917 0.0135177 -0.2635058 -0.0758857 0.0921963 0.4380329 + 2 0.0588667 0.0552642 0.3821953 -0.0104118 -0.0281759 0.0406901 + 3 0.1597514 -0.4642502 0.1497020 0.4589818 -0.4572405 0.2133806 + 13 14 15 16 17 + 1 -0.1748460 0.0486111 -0.0375672 0.1331856 -0.4659984 + 2 -0.4430833 0.0139854 0.0253965 0.4443483 -0.1154320 + 3 0.1167096 -0.4959080 0.4808611 -0.1548665 -0.1930466 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3602623 4.4553146 3.4208532 -2.2119071 -4.1689135 -7.0783674 + 2 2.4229798 1.1104727 -1.4455823 2.7662995 2.0025922 -11.6161353 + 3 0.4717375 1.0195673 -0.3298431 -1.7049813 0.1816119 1.9389710 + 7 8 9 10 11 12 + 1 3.8454601 0.4928145 -1.6379906 -0.4981874 1.3477984 3.7444827 + 2 0.9936639 1.1335264 3.5536932 -0.0604029 -0.8016804 -0.1476344 + 3 1.1099087 -3.7448073 1.0592448 5.0285154 -3.6627158 1.5351893 + 13 14 15 16 17 + 1 -0.7043141 0.2065295 -0.9092008 0.4161914 -4.0808256 + 2 -3.9873424 0.0208716 0.6736003 3.8282559 -0.4471777 + 3 0.8679616 -5.1102050 3.8896111 -1.1286121 -1.4211540 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3602623 4.4553146 3.4208532 -2.2119071 -4.1689135 -7.0783674 + 2 2.4229798 1.1104727 -1.4455823 2.7662995 2.0025922 -11.6161353 + 3 0.4717375 1.0195673 -0.3298431 -1.7049813 0.1816119 1.9389710 + 7 8 9 10 11 12 + 1 3.8454601 0.4928145 -1.6379906 -0.4981874 1.3477984 3.7444827 + 2 0.9936639 1.1335264 3.5536932 -0.0604029 -0.8016804 -0.1476344 + 3 1.1099087 -3.7448073 1.0592448 5.0285154 -3.6627158 1.5351893 + 13 14 15 16 17 + 1 -0.7043141 0.2065295 -0.9092008 0.4161914 -4.0808256 + 2 -3.9873424 0.0208716 0.6736003 3.8282559 -0.4471777 + 3 0.8679616 -5.1102050 3.8896111 -1.1286121 -1.4211540 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165669 -0.0265128 0.0437042 -0.0017043 -0.0360489 0.0340682 + 2 0.0672895 -0.0094129 -0.0572325 -0.0432728 0.0454901 0.0704582 + 3 -0.0203680 0.0361227 -0.0039703 -0.0259188 0.0102524 -0.0233181 + 7 8 9 10 11 12 + 1 -0.0817574 -0.0028668 0.0451653 0.0138499 -0.0172138 -0.0769403 + 2 -0.0110324 -0.0112383 -0.0673888 0.0018754 0.0066137 -0.0062876 + 3 -0.0274956 0.0805958 -0.0257059 -0.0877420 0.0795908 -0.0369762 + 13 14 15 16 17 + 1 0.0296080 -0.0075234 0.0076430 -0.0218825 0.0818446 + 2 0.0782238 -0.0012334 -0.0053221 -0.0769520 0.0194218 + 3 -0.0200464 0.0883942 -0.0835580 0.0265554 0.0335880 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000088 0.0000659 -0.0000150 -0.0000374 -0.0000145 -0.0000071 + 2 0.0000282 -0.0000303 -0.0000020 0.0000605 -0.0000134 0.0000092 + 3 0.0000493 -0.0000351 0.0000333 0.0001324 -0.0000372 -0.0000173 + 7 8 9 10 11 12 + 1 0.0000090 0.0000066 -0.0000021 -0.0000464 0.0000001 -0.0000034 + 2 -0.0000175 -0.0000013 -0.0000014 -0.0000147 0.0000074 -0.0000144 + 3 0.0000073 -0.0000147 0.0000113 0.0000218 -0.0000217 -0.0000115 + 13 14 15 16 17 + 1 -0.0000196 0.0000235 0.0000225 -0.0000036 0.0000127 + 2 -0.0000064 0.0000167 -0.0000478 0.0000041 0.0000231 + 3 -0.0000157 -0.0000712 0.0000000 -0.0000499 0.0000189 + Max gradient component = 1.324E-04 + RMS gradient = 3.236E-05 + Gradient time: CPU 72.46 s wall 72.44 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1811576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3992447771 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2023151623 8.74E-06 + 2 -272.2021810413 1.39E-06 + 3 -272.2021810654 8.51E-07 + 4 -272.2021810741 1.91E-07 + 5 -272.2021810747 6.77E-08 + 6 -272.2021810749 3.05E-08 + 7 -272.2021810746 6.67E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 480.41 s wall 483.43 s + SCF energy in the final basis set = -272.2021810746 + Total energy in the final basis set = -272.2021810746 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.797 3.816 3.867 3.876 3.910 + 3.930 3.946 3.961 3.977 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.366 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.565 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.117 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.384 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.359 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.946 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.459 4.478 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.579 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.116 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680291 -0.004108 + 2 C -0.090566 0.030013 + 3 C -0.635968 0.005510 + 4 C -0.273920 -0.056278 + 5 C -0.664799 0.077208 + 6 O -0.117609 0.890890 + 7 H 0.206781 0.001979 + 8 H 0.225389 0.000003 + 9 H 0.190144 -0.000584 + 10 H 0.277709 0.001828 + 11 H 0.206021 -0.000023 + 12 H 0.197519 -0.001246 + 13 H 0.208249 0.001327 + 14 H 0.300215 0.037395 + 15 H 0.226002 -0.003852 + 16 H 0.206773 0.020661 + 17 H 0.218351 -0.000722 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7345 Y -2.0359 Z 0.2731 + Tot 2.1815 + Quadrupole Moments (Debye-Ang) + XX -40.1457 XY -3.4480 YY -42.8260 + XZ 0.4706 YZ 0.4436 ZZ -39.4128 + Octopole Moments (Debye-Ang^2) + XXX 5.7467 XXY -3.6744 XYY -2.2071 + YYY 0.1921 XXZ -1.1748 XYZ 0.1742 + YYZ 0.0372 XZZ 1.8599 YZZ 1.0296 + ZZZ 0.1984 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1973 XXXY 1.3552 XXYY -150.5028 + XYYY -4.1107 YYYY -334.3518 XXXZ 6.9098 + XXYZ -0.0154 XYYZ 0.9173 YYYZ -0.3144 + XXZZ -99.1216 XYZZ 0.7959 YYZZ -72.6514 + XZZZ -2.2045 YZZZ 1.0307 ZZZZ -88.5650 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732888 2.6789620 6.2372030 -1.2821363 -6.5619567 -7.3631016 + 2 6.8251110 0.7114414 -5.3524249 1.4445293 5.1623303 -12.4699668 + 3 -0.8989062 3.9009938 -0.5920703 -4.4884605 0.9166031 1.9448284 + 7 8 9 10 11 12 + 1 2.1462555 0.5805237 -0.4629826 0.0585774 1.0101066 2.2115630 + 2 0.8426559 0.8565830 2.1733705 0.0631297 -0.5868553 -0.3001681 + 3 0.6096217 -2.0996840 0.6315060 2.6197582 -2.0477020 0.8615951 + 13 14 15 16 17 + 1 0.0570461 -0.1032340 -0.8892929 -0.2679652 -2.3228570 + 2 -2.2657766 0.0509879 0.5874526 2.2115961 0.0460042 + 3 0.5063144 -2.6513101 2.1338224 -0.6359992 -0.7109109 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732888 2.6789620 6.2372030 -1.2821363 -6.5619567 -7.3631016 + 2 6.8251110 0.7114414 -5.3524249 1.4445293 5.1623303 -12.4699668 + 3 -0.8989062 3.9009938 -0.5920703 -4.4884605 0.9166031 1.9448284 + 7 8 9 10 11 12 + 1 2.1462555 0.5805237 -0.4629826 0.0585774 1.0101066 2.2115630 + 2 0.8426559 0.8565830 2.1733705 0.0631297 -0.5868553 -0.3001681 + 3 0.6096217 -2.0996840 0.6315060 2.6197582 -2.0477020 0.8615951 + 13 14 15 16 17 + 1 0.0570461 -0.1032340 -0.8892929 -0.2679652 -2.3228570 + 2 -2.2657766 0.0509879 0.5874526 2.2115961 0.0460042 + 3 0.5063144 -2.6513101 2.1338224 -0.6359992 -0.7109109 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5524896 -7.2314918 -9.4745328 3.3389398 10.5907061 14.7149802 + 2 -8.9564454 -1.8806088 6.5596731 -4.6067783 -6.9958652 24.6633751 + 3 0.3470221 -4.8172968 0.9099305 6.1811585 -1.0626869 -4.0755875 + 7 8 9 10 11 12 + 1 -6.3792663 -1.0839014 2.3192501 0.5013330 -2.4329030 -6.3171273 + 2 -1.8841435 -2.0341561 -6.0419078 0.0058619 1.4101044 0.4133715 + 3 -1.8518190 6.2281015 -1.8147401 -8.0196066 6.0880811 -2.5732270 + 13 14 15 16 17 + 1 0.7924994 -0.1441015 1.8300045 -0.2594876 6.7875882 + 2 6.6179614 -0.0846303 -1.2752458 -6.4074532 0.4968870 + 3 -1.4709645 8.1688228 -6.4207524 1.8942278 2.2893363 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977143 0.1253373 -0.2272437 0.1558854 0.1743978 -0.3075649 + 2 -0.3587629 0.0675349 0.2955963 0.4397534 -0.2196891 -0.6475900 + 3 0.1006835 -0.1401537 0.0158244 0.0371150 -0.0432552 0.2152153 + 7 8 9 10 11 12 + 1 0.4692928 0.0135118 -0.2635030 -0.0758759 0.0921976 0.4380313 + 2 0.0588642 0.0552659 0.3822019 -0.0104150 -0.0281761 0.0406910 + 3 0.1597544 -0.4642493 0.1497034 0.4589898 -0.4572433 0.2133820 + 13 14 15 16 17 + 1 -0.1748477 0.0485925 -0.0376856 0.1331860 -0.4659973 + 2 -0.4430805 0.0139897 0.0248378 0.4443913 -0.1154127 + 3 0.1167097 -0.4958943 0.4812269 -0.1549259 -0.1928828 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3603586 4.4537410 3.4208535 -2.2110025 -4.1670504 -7.0783904 + 2 2.4228329 1.1110262 -1.4456152 2.7658080 2.0077281 -11.6162559 + 3 0.4716159 1.0203102 -0.3296780 -1.7037967 0.1783598 1.9388409 + 7 8 9 10 11 12 + 1 3.8454849 0.4927380 -1.6379308 -0.4979262 1.3478124 3.7444696 + 2 0.9936379 1.1335443 3.5537232 -0.0604672 -0.8016789 -0.1476211 + 3 1.1099460 -3.7447782 1.0592475 5.0286256 -3.6627486 1.5352150 + 13 14 15 16 17 + 1 -0.7043258 0.2062918 -0.9107116 0.4161430 -4.0805553 + 2 -3.9873342 0.0208970 0.6682201 3.8284269 -0.4468721 + 3 0.8679710 -5.1100824 3.8899511 -1.1298901 -1.4191089 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3603586 4.4537410 3.4208535 -2.2110025 -4.1670504 -7.0783904 + 2 2.4228329 1.1110262 -1.4456152 2.7658080 2.0077281 -11.6162559 + 3 0.4716159 1.0203102 -0.3296780 -1.7037967 0.1783598 1.9388409 + 7 8 9 10 11 12 + 1 3.8454849 0.4927380 -1.6379308 -0.4979262 1.3478124 3.7444696 + 2 0.9936379 1.1335443 3.5537232 -0.0604672 -0.8016789 -0.1476211 + 3 1.1099460 -3.7447782 1.0592475 5.0286256 -3.6627486 1.5352150 + 13 14 15 16 17 + 1 -0.7043258 0.2062918 -0.9107116 0.4161430 -4.0805553 + 2 -3.9873342 0.0208970 0.6682201 3.8284269 -0.4468721 + 3 0.8679710 -5.1100824 3.8899511 -1.1298901 -1.4191089 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165661 -0.0264872 0.0437046 -0.0017150 -0.0360847 0.0340705 + 2 0.0672929 -0.0094216 -0.0572313 -0.0432667 0.0453877 0.0704561 + 3 -0.0203655 0.0361125 -0.0039724 -0.0259397 0.0103579 -0.0233171 + 7 8 9 10 11 12 + 1 -0.0817578 -0.0028656 0.0451648 0.0138471 -0.0172140 -0.0769400 + 2 -0.0110320 -0.0112386 -0.0673893 0.0018763 0.0066137 -0.0062878 + 3 -0.0274961 0.0805954 -0.0257060 -0.0877434 0.0795913 -0.0369766 + 13 14 15 16 17 + 1 0.0296083 -0.0075194 0.0076657 -0.0218820 0.0818386 + 2 0.0782236 -0.0012341 -0.0052106 -0.0769543 0.0194159 + 3 -0.0200465 0.0883922 -0.0836124 0.0265747 0.0335518 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000096 0.0000613 -0.0000154 -0.0000285 0.0000121 -0.0000061 + 2 0.0000285 -0.0000278 -0.0000021 0.0000456 -0.0001081 0.0000184 + 3 0.0000498 -0.0000341 0.0000342 0.0000767 -0.0006214 -0.0000200 + 7 8 9 10 11 12 + 1 0.0000091 0.0000065 -0.0000015 -0.0000446 -0.0000004 -0.0000033 + 2 -0.0000174 -0.0000016 -0.0000015 -0.0000144 0.0000076 -0.0000144 + 3 0.0000071 -0.0000147 0.0000109 0.0000235 -0.0000215 -0.0000114 + 13 14 15 16 17 + 1 -0.0000197 0.0000295 -0.0000199 -0.0000059 0.0000172 + 2 -0.0000064 0.0000101 0.0000540 0.0000068 0.0000224 + 3 -0.0000158 -0.0000719 0.0006357 -0.0000127 -0.0000144 + Max gradient component = 6.357E-04 + RMS gradient = 1.282E-04 + Gradient time: CPU 73.34 s wall 73.34 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1831576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3911896663 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2019338294 1.64E-05 + 2 -272.2021810181 2.65E-06 + 3 -272.2021811039 1.54E-06 + 4 -272.2021811326 3.18E-07 + 5 -272.2021811335 1.08E-07 + 6 -272.2021811336 4.87E-08 + 7 -272.2021811337 1.13E-08 + 8 -272.2021811333 3.17E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 556.89 s wall 561.77 s + SCF energy in the final basis set = -272.2021811333 + Total energy in the final basis set = -272.2021811333 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.837 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.250 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.765 3.777 3.796 3.815 3.867 3.875 3.910 + 3.929 3.946 3.961 3.976 3.986 4.003 4.011 4.039 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.410 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.562 5.584 5.608 + 5.640 5.650 5.665 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.115 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.508 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.245 4.293 4.323 4.364 + 4.378 4.400 4.408 4.416 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.575 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.114 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680266 -0.004107 + 2 C -0.090598 0.030013 + 3 C -0.636047 0.005511 + 4 C -0.274250 -0.056275 + 5 C -0.663723 0.077169 + 6 O -0.117585 0.890913 + 7 H 0.206771 0.001980 + 8 H 0.225393 0.000002 + 9 H 0.190143 -0.000585 + 10 H 0.277718 0.001827 + 11 H 0.206016 -0.000023 + 12 H 0.197518 -0.001246 + 13 H 0.208258 0.001327 + 14 H 0.300231 0.037385 + 15 H 0.225222 -0.003855 + 16 H 0.206799 0.020678 + 17 H 0.218401 -0.000716 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0355 Z 0.2739 + Tot 2.1814 + Quadrupole Moments (Debye-Ang) + XX -40.1481 XY -3.4473 YY -42.8280 + XZ 0.4726 YZ 0.4425 ZZ -39.4133 + Octopole Moments (Debye-Ang^2) + XXX 5.7345 XXY -3.6714 XYY -2.2113 + YYY 0.1980 XXZ -1.1669 XYZ 0.1721 + YYZ 0.0426 XZZ 1.8586 YZZ 1.0306 + ZZZ 0.2053 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2402 XXXY 1.3684 XXYY -150.5131 + XYYY -4.0988 YYYY -334.3630 XXXZ 6.9431 + XXYZ -0.0233 XYYZ 0.9280 YYYZ -0.3284 + XXZZ -99.1312 XYZZ 0.7973 YYZZ -72.6604 + XZZZ -2.1916 YZZZ 1.0243 ZZZZ -88.5941 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2731997 2.6788325 6.2371694 -1.2824894 -6.5625079 -7.3631757 + 2 6.8250961 0.7114843 -5.3524058 1.4448629 5.1625623 -12.4696820 + 3 -0.8989565 3.9008797 -0.5921052 -4.4883199 0.9216629 1.9447181 + 7 8 9 10 11 12 + 1 2.1462511 0.5805111 -0.4629982 0.0585874 1.0101008 2.2115611 + 2 0.8426552 0.8565806 2.1733619 0.0631261 -0.5868521 -0.3001673 + 3 0.6096155 -2.0996834 0.6314907 2.6197233 -2.0477035 0.8615905 + 13 14 15 16 17 + 1 0.0570430 -0.1032539 -0.8880822 -0.2680171 -2.3227316 + 2 -2.2657737 0.0510044 0.5866331 2.2114691 0.0460450 + 3 0.5063085 -2.6512876 2.1287631 -0.6358999 -0.7107962 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2731997 2.6788325 6.2371694 -1.2824894 -6.5625079 -7.3631757 + 2 6.8250961 0.7114843 -5.3524058 1.4448629 5.1625623 -12.4696820 + 3 -0.8989565 3.9008797 -0.5921052 -4.4883199 0.9216629 1.9447181 + 7 8 9 10 11 12 + 1 2.1462511 0.5805111 -0.4629982 0.0585874 1.0101008 2.2115611 + 2 0.8426552 0.8565806 2.1733619 0.0631261 -0.5868521 -0.3001673 + 3 0.6096155 -2.0996834 0.6314907 2.6197233 -2.0477035 0.8615905 + 13 14 15 16 17 + 1 0.0570430 -0.1032539 -0.8880822 -0.2680171 -2.3227316 + 2 -2.2657737 0.0510044 0.5866331 2.2114691 0.0460450 + 3 0.5063085 -2.6512876 2.1287631 -0.6358999 -0.7107962 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5522023 -7.2316285 -9.4751283 3.3396857 10.5938435 14.7151828 + 2 -8.9565779 -1.8807099 6.5599850 -4.6067776 -6.9981014 24.6627454 + 3 0.3467421 -4.8172940 0.9103429 6.1832941 -1.0734322 -4.0758569 + 7 8 9 10 11 12 + 1 -6.3793588 -1.0838619 2.3191842 0.5013490 -2.4328641 -6.3171650 + 2 -1.8841409 -2.0341685 -6.0419568 0.0057306 1.4101078 0.4133854 + 3 -1.8517887 6.2280835 -1.8146076 -8.0194740 6.0880911 -2.5732160 + 13 14 15 16 17 + 1 0.7925437 -0.1442469 1.8269501 -0.2598323 6.7875491 + 2 6.6179207 -0.0844701 -1.2724222 -6.4075656 0.4970160 + 3 -1.4709363 8.1690421 -6.4169273 1.8961359 2.2918015 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977251 0.1253958 -0.2272021 0.1559327 0.1739783 -0.3075635 + 2 -0.3587557 0.0675276 0.2955755 0.4397239 -0.2194076 -0.6476394 + 3 0.1007035 -0.1401324 0.0158028 0.0368820 -0.0420611 0.2152517 + 7 8 9 10 11 12 + 1 0.4693032 0.0135102 -0.2634934 -0.0758704 0.0921956 0.4380331 + 2 0.0588649 0.0552671 0.3822072 -0.0104088 -0.0281767 0.0406898 + 3 0.1597537 -0.4642472 0.1496960 0.4589796 -0.4572429 0.2133814 + 13 14 15 16 17 + 1 -0.1748497 0.0486038 -0.0375101 0.1332162 -0.4659544 + 2 -0.4430785 0.0139734 0.0246794 0.4443769 -0.1154189 + 3 0.1167083 -0.4959106 0.4806174 -0.1550988 -0.1930835 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3601687 4.4539617 3.4214497 -2.2114506 -4.1693308 -7.0785196 + 2 2.4229749 1.1110893 -1.4459298 2.7655032 2.0095099 -11.6158679 + 3 0.4719313 1.0203985 -0.3300394 -1.7058405 0.1842003 1.9391890 + 7 8 9 10 11 12 + 1 3.8455727 0.4927130 -1.6378581 -0.4979600 1.3477817 3.7445078 + 2 0.9936353 1.1335582 3.5537763 -0.0603371 -0.8016856 -0.1476347 + 3 1.1099225 -3.7447631 1.0591371 5.0285353 -3.6627575 1.5352093 + 13 14 15 16 17 + 1 -0.7043655 0.2064450 -0.9089379 0.4165173 -4.0806950 + 2 -3.9872981 0.0207381 0.6663161 3.8286927 -0.4470407 + 3 0.8679501 -5.1103137 3.8904627 -1.1317277 -1.4214940 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3601687 4.4539617 3.4214497 -2.2114506 -4.1693308 -7.0785196 + 2 2.4229749 1.1110893 -1.4459298 2.7655032 2.0095099 -11.6158679 + 3 0.4719313 1.0203985 -0.3300394 -1.7058405 0.1842003 1.9391890 + 7 8 9 10 11 12 + 1 3.8455727 0.4927130 -1.6378581 -0.4979600 1.3477817 3.7445078 + 2 0.9936353 1.1335582 3.5537763 -0.0603371 -0.8016856 -0.1476347 + 3 1.1099225 -3.7447631 1.0591371 5.0285353 -3.6627575 1.5352093 + 13 14 15 16 17 + 1 -0.7043655 0.2064450 -0.9089379 0.4165173 -4.0806950 + 2 -3.9872981 0.0207381 0.6663161 3.8286927 -0.4470407 + 3 0.8679501 -5.1103137 3.8904627 -1.1317277 -1.4214940 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165673 -0.0264963 0.0436962 -0.0017145 -0.0360300 0.0340707 + 2 0.0672910 -0.0094202 -0.0572271 -0.0432585 0.0453498 0.0704571 + 3 -0.0203709 0.0361110 -0.0039684 -0.0259068 0.0101546 -0.0233230 + 7 8 9 10 11 12 + 1 -0.0817593 -0.0028653 0.0451632 0.0138461 -0.0172136 -0.0769406 + 2 -0.0110319 -0.0112389 -0.0673904 0.0018748 0.0066138 -0.0062875 + 3 -0.0274959 0.0805952 -0.0257044 -0.0877420 0.0795914 -0.0369765 + 13 14 15 16 17 + 1 0.0296088 -0.0075220 0.0076350 -0.0218890 0.0818433 + 2 0.0782232 -0.0012313 -0.0051820 -0.0769612 0.0194194 + 3 -0.0200462 0.0883953 -0.0835180 0.0266090 0.0335955 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000083 0.0000652 -0.0000151 -0.0000362 -0.0000469 -0.0000053 + 2 0.0000284 -0.0000289 -0.0000023 0.0000538 -0.0000871 0.0000131 + 3 0.0000495 -0.0000371 0.0000326 0.0001089 0.0005246 -0.0000210 + 7 8 9 10 11 12 + 1 0.0000089 0.0000070 -0.0000024 -0.0000479 0.0000003 -0.0000036 + 2 -0.0000175 -0.0000016 -0.0000018 -0.0000143 0.0000072 -0.0000143 + 3 0.0000071 -0.0000150 0.0000118 0.0000222 -0.0000214 -0.0000114 + 13 14 15 16 17 + 1 -0.0000196 0.0000260 0.0000548 -0.0000050 0.0000113 + 2 -0.0000065 0.0000145 0.0000244 0.0000120 0.0000208 + 3 -0.0000157 -0.0000746 -0.0006022 0.0000185 0.0000233 + Max gradient component = 6.022E-04 + RMS gradient = 1.165E-04 + Gradient time: CPU 71.74 s wall 71.69 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4592750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3947075722 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9131 shell pairs + There are 47291 function pairs ( 56906 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2023462169 8.24E-06 + 2 -272.2021815423 1.38E-06 + 3 -272.2021815649 9.03E-07 + 4 -272.2021815743 2.14E-07 + 5 -272.2021815749 8.43E-08 + 6 -272.2021815753 2.70E-08 + 7 -272.2021815749 9.80E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 483.41 s wall 486.60 s + SCF energy in the final basis set = -272.2021815749 + Total energy in the final basis set = -272.2021815749 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.079 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.297 4.335 4.366 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.073 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.578 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680149 -0.004097 + 2 C -0.090717 0.030006 + 3 C -0.636019 0.005510 + 4 C -0.273883 -0.056285 + 5 C -0.664580 0.077163 + 6 O -0.117536 0.890939 + 7 H 0.206781 0.001978 + 8 H 0.225325 0.000002 + 9 H 0.190154 -0.000584 + 10 H 0.277717 0.001826 + 11 H 0.206025 -0.000022 + 12 H 0.197517 -0.001246 + 13 H 0.208251 0.001327 + 14 H 0.300192 0.037394 + 15 H 0.225600 -0.003850 + 16 H 0.206919 0.020655 + 17 H 0.218403 -0.000718 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7343 Y -2.0358 Z 0.2736 + Tot 2.1814 + Quadrupole Moments (Debye-Ang) + XX -40.1467 XY -3.4492 YY -42.8256 + XZ 0.4722 YZ 0.4427 ZZ -39.4127 + Octopole Moments (Debye-Ang^2) + XXX 5.7376 XXY -3.6776 XYY -2.2042 + YYY 0.1921 XXZ -1.1693 XYZ 0.1718 + YYZ 0.0405 XZZ 1.8591 YZZ 1.0295 + ZZZ 0.2023 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2439 XXXY 1.3544 XXYY -150.4963 + XYYY -4.1119 YYYY -334.3463 XXXZ 6.9295 + XXYZ -0.0227 XYYZ 0.9247 YYYZ -0.3230 + XXZZ -99.1281 XYZZ 0.7968 YYZZ -72.6544 + XZZZ -2.1978 YZZZ 1.0266 ZZZZ -88.5790 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2730897 2.6788477 6.2371737 -1.2822085 -6.5612572 -7.3630743 + 2 6.8251409 0.7115659 -5.3523827 1.4448584 5.1614803 -12.4698121 + 3 -0.8989490 3.9009003 -0.5920907 -4.4883872 0.9195072 1.9447719 + 7 8 9 10 11 12 + 1 2.1462435 0.5804985 -0.4630328 0.0585811 1.0101018 2.2115598 + 2 0.8426568 0.8565857 2.1733529 0.0631373 -0.5868492 -0.3001646 + 3 0.6096163 -2.0996738 0.6314800 2.6197318 -2.0477015 0.8615919 + 13 14 15 16 17 + 1 0.0570447 -0.1032319 -0.8886451 -0.2688694 -2.3228214 + 2 -2.2657715 0.0510125 0.5870259 2.2122128 0.0459507 + 3 0.5063109 -2.6512894 2.1313154 -0.6362776 -0.7108565 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2730897 2.6788477 6.2371737 -1.2822085 -6.5612572 -7.3630743 + 2 6.8251409 0.7115659 -5.3523827 1.4448584 5.1614803 -12.4698121 + 3 -0.8989490 3.9009003 -0.5920907 -4.4883872 0.9195072 1.9447719 + 7 8 9 10 11 12 + 1 2.1462435 0.5804985 -0.4630328 0.0585811 1.0101018 2.2115598 + 2 0.8426568 0.8565857 2.1733529 0.0631373 -0.5868492 -0.3001646 + 3 0.6096163 -2.0996738 0.6314800 2.6197318 -2.0477015 0.8615919 + 13 14 15 16 17 + 1 0.0570447 -0.1032319 -0.8886451 -0.2688694 -2.3228214 + 2 -2.2657715 0.0510125 0.5870259 2.2122128 0.0459507 + 3 0.5063109 -2.6512894 2.1313154 -0.6362776 -0.7108565 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5519982 -7.2320915 -9.4747607 3.3402362 10.5855462 14.7146574 + 2 -8.9565529 -1.8802883 6.5596948 -4.6065888 -6.9931294 24.6630444 + 3 0.3475252 -4.8184841 0.9102461 6.1826003 -1.0698266 -4.0755084 + 7 8 9 10 11 12 + 1 -6.3791788 -1.0840277 2.3191296 0.5014845 -2.4328415 -6.3171748 + 2 -1.8842293 -2.0342368 -6.0421131 0.0058000 1.4100701 0.4133669 + 3 -1.8517040 6.2281823 -1.8148846 -8.0194196 6.0881003 -2.5732269 + 13 14 15 16 17 + 1 0.7925282 -0.1441375 1.8282428 -0.2525818 6.7869677 + 2 6.6179156 -0.0845893 -1.2740258 -6.4094031 0.4952649 + 3 -1.4709457 8.1689302 -6.4187624 1.8959541 2.2912239 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977227 0.1253917 -0.2272300 0.1558086 0.1747663 -0.3075468 + 2 -0.3587528 0.0674776 0.2955903 0.4397914 -0.2199421 -0.6476251 + 3 0.1006551 -0.1400637 0.0158063 0.0369832 -0.0425124 0.2152215 + 7 8 9 10 11 12 + 1 0.4692887 0.0135189 -0.2634900 -0.0758795 0.0921945 0.4380336 + 2 0.0588707 0.0552688 0.3822186 -0.0104127 -0.0281748 0.0406909 + 3 0.1597461 -0.4642605 0.1497176 0.4589773 -0.4572434 0.2133819 + 13 14 15 16 17 + 1 -0.1748494 0.0485958 -0.0375861 0.1326491 -0.4659427 + 2 -0.4430778 0.0139844 0.0247808 0.4446189 -0.1153071 + 3 0.1167086 -0.4959053 0.4809133 -0.1550986 -0.1930270 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3600684 4.4544165 3.4211010 -2.2121632 -4.1630315 -7.0781132 + 2 2.4229024 1.1106270 -1.4456745 2.7652959 2.0059259 -11.6160514 + 3 0.4711774 1.0215160 -0.3299585 -1.7051966 0.1826060 1.9388133 + 7 8 9 10 11 12 + 1 3.8454127 0.4928845 -1.6377755 -0.4980809 1.3477585 3.7445187 + 2 0.9937171 1.1336201 3.5539317 -0.0604147 -0.8016520 -0.1476200 + 3 1.1098434 -3.7448596 1.0594058 5.0284750 -3.6627686 1.5352183 + 13 14 15 16 17 + 1 -0.7043516 0.2063227 -0.9096434 0.4107076 -4.0800311 + 2 -3.9872962 0.0208355 0.6674562 3.8297196 -0.4453224 + 3 0.8679568 -5.1102033 3.8901113 -1.1312382 -1.4208985 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3600684 4.4544165 3.4211010 -2.2121632 -4.1630315 -7.0781132 + 2 2.4229024 1.1106270 -1.4456745 2.7652959 2.0059259 -11.6160514 + 3 0.4711774 1.0215160 -0.3299585 -1.7051966 0.1826060 1.9388133 + 7 8 9 10 11 12 + 1 3.8454127 0.4928845 -1.6377755 -0.4980809 1.3477585 3.7445187 + 2 0.9937171 1.1336201 3.5539317 -0.0604147 -0.8016520 -0.1476200 + 3 1.1098434 -3.7448596 1.0594058 5.0284750 -3.6627686 1.5352183 + 13 14 15 16 17 + 1 -0.7043516 0.2063227 -0.9096434 0.4107076 -4.0800311 + 2 -3.9872962 0.0208355 0.6674562 3.8297196 -0.4453224 + 3 0.8679568 -5.1102033 3.8901113 -1.1312382 -1.4208985 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165693 -0.0264994 0.0437011 -0.0016988 -0.0361581 0.0340665 + 2 0.0672913 -0.0094130 -0.0572301 -0.0432580 0.0454394 0.0704567 + 3 -0.0203594 0.0360948 -0.0039691 -0.0259187 0.0102257 -0.0233172 + 7 8 9 10 11 12 + 1 -0.0817570 -0.0028673 0.0451633 0.0138484 -0.0172133 -0.0769408 + 2 -0.0110332 -0.0112395 -0.0673930 0.0018757 0.0066134 -0.0062878 + 3 -0.0274946 0.0805973 -0.0257088 -0.0877416 0.0795916 -0.0369766 + 13 14 15 16 17 + 1 0.0296087 -0.0075200 0.0076470 -0.0217794 0.0818297 + 2 0.0782231 -0.0012335 -0.0051997 -0.0770013 0.0193896 + 3 -0.0200463 0.0883942 -0.0835630 0.0266082 0.0335836 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000064 0.0000650 -0.0000149 -0.0000256 -0.0001343 -0.0000104 + 2 0.0000290 -0.0000309 -0.0000022 0.0000990 -0.0002261 0.0000125 + 3 0.0000493 -0.0000367 0.0000341 0.0000810 -0.0000000 -0.0000190 + 7 8 9 10 11 12 + 1 0.0000091 0.0000068 -0.0000053 -0.0000464 -0.0000000 -0.0000034 + 2 -0.0000179 -0.0000016 -0.0000028 -0.0000144 0.0000075 -0.0000146 + 3 0.0000072 -0.0000143 0.0000100 0.0000228 -0.0000215 -0.0000115 + 13 14 15 16 17 + 1 -0.0000194 0.0000291 0.0000151 0.0001260 0.0000021 + 2 -0.0000068 0.0000095 0.0000373 0.0001469 -0.0000244 + 3 -0.0000157 -0.0000736 0.0000146 -0.0000521 0.0000254 + Max gradient component = 2.261E-04 + RMS gradient = 5.475E-05 + Gradient time: CPU 74.37 s wall 74.34 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4572750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3957204338 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2021033876 6.57E-06 + 2 -272.2021815317 1.07E-06 + 3 -272.2021815466 7.47E-07 + 4 -272.2021815539 2.13E-07 + 5 -272.2021815544 8.44E-08 + 6 -272.2021815543 2.80E-08 + 7 -272.2021815547 1.61E-08 + 8 -272.2021815552 6.78E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 543.58 s wall 547.80 s + SCF energy in the final basis set = -272.2021815552 + Total energy in the final basis set = -272.2021815552 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.124 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.563 5.584 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.508 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.670 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.245 4.292 4.323 4.364 + 4.378 4.401 4.408 4.416 4.441 4.458 4.478 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680407 -0.004119 + 2 C -0.090451 0.030021 + 3 C -0.635996 0.005510 + 4 C -0.274287 -0.056268 + 5 C -0.663940 0.077214 + 6 O -0.117658 0.890863 + 7 H 0.206770 0.001982 + 8 H 0.225457 0.000003 + 9 H 0.190134 -0.000585 + 10 H 0.277710 0.001828 + 11 H 0.206012 -0.000023 + 12 H 0.197520 -0.001246 + 13 H 0.208257 0.001326 + 14 H 0.300254 0.037387 + 15 H 0.225624 -0.003858 + 16 H 0.206653 0.020685 + 17 H 0.218349 -0.000720 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7350 Y -2.0357 Z 0.2733 + Tot 2.1815 + Quadrupole Moments (Debye-Ang) + XX -40.1471 XY -3.4461 YY -42.8284 + XZ 0.4710 YZ 0.4434 ZZ -39.4134 + Octopole Moments (Debye-Ang^2) + XXX 5.7436 XXY -3.6683 XYY -2.2142 + YYY 0.1980 XXZ -1.1724 XYZ 0.1745 + YYZ 0.0393 XZZ 1.8594 YZZ 1.0306 + ZZZ 0.2013 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1935 XXXY 1.3690 XXYY -150.5195 + XYYY -4.0977 YYYY -334.3684 XXXZ 6.9233 + XXYZ -0.0160 XYYZ 0.9206 YYYZ -0.3198 + XXZZ -99.1247 XYZZ 0.7963 YYZZ -72.6574 + XZZZ -2.1983 YZZZ 1.0285 ZZZZ -88.5801 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2733990 2.6789468 6.2371987 -1.2824175 -6.5632058 -7.3632031 + 2 6.8250661 0.7113597 -5.3524480 1.4445340 5.1634147 -12.4698367 + 3 -0.8989136 3.9009731 -0.5920848 -4.4883933 0.9187650 1.9447745 + 7 8 9 10 11 12 + 1 2.1462631 0.5805364 -0.4629480 0.0585838 1.0101056 2.2115643 + 2 0.8426542 0.8565778 2.1733795 0.0631185 -0.5868583 -0.3001708 + 3 0.6096209 -2.0996936 0.6315168 2.6197498 -2.0477040 0.8615936 + 13 14 15 16 17 + 1 0.0570444 -0.1032559 -0.8887290 -0.2671156 -2.3227670 + 2 -2.2657788 0.0509797 0.5870594 2.2108505 0.0460985 + 3 0.5063120 -2.6513083 2.1312634 -0.6356208 -0.7108506 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2733990 2.6789468 6.2371987 -1.2824175 -6.5632058 -7.3632031 + 2 6.8250661 0.7113597 -5.3524480 1.4445340 5.1634147 -12.4698367 + 3 -0.8989136 3.9009731 -0.5920848 -4.4883933 0.9187650 1.9447745 + 7 8 9 10 11 12 + 1 2.1462631 0.5805364 -0.4629480 0.0585838 1.0101056 2.2115643 + 2 0.8426542 0.8565778 2.1733795 0.0631185 -0.5868583 -0.3001708 + 3 0.6096209 -2.0996936 0.6315168 2.6197498 -2.0477040 0.8615936 + 13 14 15 16 17 + 1 0.0570444 -0.1032559 -0.8887290 -0.2671156 -2.3227670 + 2 -2.2657788 0.0509797 0.5870594 2.2108505 0.0460985 + 3 0.5063120 -2.6513083 2.1312634 -0.6356208 -0.7108506 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5526931 -7.2310318 -9.4749025 3.3383931 10.5989975 14.7155039 + 2 -8.9564754 -1.8810155 6.5599628 -4.6069902 -7.0008503 24.6630900 + 3 0.3462409 -4.8160956 0.9100230 6.1818311 -1.0662726 -4.0759335 + 7 8 9 10 11 12 + 1 -6.3794445 -1.0837352 2.3193055 0.5011972 -2.4329258 -6.3171164 + 2 -1.8840545 -2.0340860 -6.0417500 0.0057898 1.4101413 0.4133906 + 3 -1.8519034 6.2280008 -1.8144629 -8.0196592 6.0880705 -2.5732150 + 13 14 15 16 17 + 1 0.7925143 -0.1442115 1.8287067 -0.2667287 6.7881713 + 2 6.6179653 -0.0845065 -1.2736394 -6.4056106 0.4986385 + 3 -1.4709549 8.1689347 -6.4189251 1.8944066 2.2899147 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977169 0.1253417 -0.2272157 0.1560091 0.1736105 -0.3075813 + 2 -0.3587656 0.0675840 0.2955816 0.4396873 -0.2191533 -0.6476052 + 3 0.1007317 -0.1402233 0.0158211 0.0370153 -0.0428064 0.2152454 + 7 8 9 10 11 12 + 1 0.4693071 0.0135031 -0.2635064 -0.0758669 0.0921986 0.4380306 + 2 0.0588583 0.0552640 0.3821903 -0.0104109 -0.0281780 0.0406900 + 3 0.1597621 -0.4642358 0.1496818 0.4589918 -0.4572426 0.2133814 + 13 14 15 16 17 + 1 -0.1748478 0.0486006 -0.0376092 0.1337521 -0.4660091 + 2 -0.4430811 0.0139784 0.0247361 0.4441487 -0.1155245 + 3 0.1167094 -0.4958995 0.4809328 -0.1549259 -0.1929393 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3604583 4.4532889 3.4212043 -2.2102929 -4.1733462 -7.0787954 + 2 2.4229103 1.1114747 -1.4458703 2.7660364 2.0113220 -11.6160854 + 3 0.4723681 1.0191824 -0.3297548 -1.7044207 0.1799340 1.9392145 + 7 8 9 10 11 12 + 1 3.8456433 0.4925661 -1.6380142 -0.4978050 1.3478358 3.7444579 + 2 0.9935556 1.1334807 3.5535664 -0.0603870 -0.8017117 -0.1476364 + 3 1.1100249 -3.7446801 1.0589786 5.0286843 -3.6627364 1.5352050 + 13 14 15 16 17 + 1 -0.7043392 0.2064147 -0.9100019 0.4219466 -4.0812210 + 2 -3.9873351 0.0207952 0.6670777 3.8273975 -0.4485907 + 3 0.8679642 -5.1101930 3.8903118 -1.1303776 -1.4197050 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3604583 4.4532889 3.4212043 -2.2102929 -4.1733462 -7.0787954 + 2 2.4229103 1.1114747 -1.4458703 2.7660364 2.0113220 -11.6160854 + 3 0.4723681 1.0191824 -0.3297548 -1.7044207 0.1799340 1.9392145 + 7 8 9 10 11 12 + 1 3.8456433 0.4925661 -1.6380142 -0.4978050 1.3478358 3.7444579 + 2 0.9935556 1.1334807 3.5535664 -0.0603870 -0.8017117 -0.1476364 + 3 1.1100249 -3.7446801 1.0589786 5.0286843 -3.6627364 1.5352050 + 13 14 15 16 17 + 1 -0.7043392 0.2064147 -0.9100019 0.4219466 -4.0812210 + 2 -3.9873351 0.0207952 0.6670777 3.8273975 -0.4485907 + 3 0.8679642 -5.1101930 3.8903118 -1.1303776 -1.4197050 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165642 -0.0264841 0.0436996 -0.0017307 -0.0359567 0.0340746 + 2 0.0672926 -0.0094286 -0.0572283 -0.0432676 0.0452980 0.0704568 + 3 -0.0203770 0.0361288 -0.0039717 -0.0259281 0.0102870 -0.0233228 + 7 8 9 10 11 12 + 1 -0.0817601 -0.0028636 0.0451647 0.0138448 -0.0172143 -0.0769398 + 2 -0.0110306 -0.0112380 -0.0673866 0.0018753 0.0066141 -0.0062875 + 3 -0.0274974 0.0805933 -0.0257016 -0.0877438 0.0795911 -0.0369764 + 13 14 15 16 17 + 1 0.0296084 -0.0075214 0.0076535 -0.0219913 0.0818523 + 2 0.0782236 -0.0012318 -0.0051929 -0.0769141 0.0194458 + 3 -0.0200464 0.0883933 -0.0835675 0.0265755 0.0335638 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000114 0.0000615 -0.0000156 -0.0000390 0.0000993 -0.0000012 + 2 0.0000280 -0.0000257 -0.0000023 -0.0000001 0.0000311 0.0000195 + 3 0.0000500 -0.0000346 0.0000327 0.0001043 -0.0000931 -0.0000220 + 7 8 9 10 11 12 + 1 0.0000090 0.0000067 0.0000015 -0.0000460 -0.0000000 -0.0000035 + 2 -0.0000170 -0.0000015 -0.0000005 -0.0000143 0.0000074 -0.0000141 + 3 0.0000070 -0.0000153 0.0000127 0.0000229 -0.0000215 -0.0000114 + 13 14 15 16 17 + 1 -0.0000199 0.0000264 0.0000201 -0.0001371 0.0000264 + 2 -0.0000060 0.0000151 0.0000409 -0.0001282 0.0000675 + 3 -0.0000158 -0.0000729 0.0000155 0.0000578 -0.0000164 + Max gradient component = 1.371E-04 + RMS gradient = 4.451E-05 + Gradient time: CPU 73.47 s wall 73.48 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8462042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3993960468 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2023464654 9.98E-06 + 2 -272.2021811320 1.70E-06 + 3 -272.2021811611 1.27E-06 + 4 -272.2021811788 3.74E-07 + 5 -272.2021811804 7.32E-08 + 6 -272.2021811812 2.54E-08 + 7 -272.2021811808 9.58E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 478.81 s wall 482.22 s + SCF energy in the final basis set = -272.2021811808 + Total energy in the final basis set = -272.2021811808 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.973 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.876 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.297 4.335 4.365 4.380 + 4.402 4.411 4.425 4.444 4.459 4.488 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.565 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.117 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.112 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.593 2.638 2.673 2.685 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.928 3.946 3.959 3.973 3.983 4.001 4.011 + 4.038 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.379 4.401 4.408 4.417 4.441 4.459 4.478 4.500 + 4.522 4.563 4.576 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.578 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.116 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680330 -0.004104 + 2 C -0.090500 0.030012 + 3 C -0.635959 0.005510 + 4 C -0.274020 -0.056281 + 5 C -0.664689 0.077246 + 6 O -0.117619 0.890896 + 7 H 0.206775 0.001979 + 8 H 0.225387 0.000002 + 9 H 0.190165 -0.000585 + 10 H 0.277699 0.001827 + 11 H 0.206013 -0.000023 + 12 H 0.197521 -0.001246 + 13 H 0.208255 0.001327 + 14 H 0.300239 0.037383 + 15 H 0.225591 -0.003858 + 16 H 0.207105 0.020637 + 17 H 0.218368 -0.000723 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0360 Z 0.2736 + Tot 2.1818 + Quadrupole Moments (Debye-Ang) + XX -40.1463 XY -3.4481 YY -42.8270 + XZ 0.4718 YZ 0.4428 ZZ -39.4121 + Octopole Moments (Debye-Ang^2) + XXX 5.7433 XXY -3.6762 XYY -2.2091 + YYY 0.1917 XXZ -1.1705 XYZ 0.1727 + YYZ 0.0399 XZZ 1.8609 YZZ 1.0274 + ZZZ 0.2024 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2079 XXXY 1.3503 XXYY -150.5002 + XYYY -4.1108 YYYY -334.3373 XXXZ 6.9272 + XXYZ -0.0208 XYYZ 0.9232 YYYZ -0.3217 + XXZZ -99.1232 XYZZ 0.7925 YYZZ -72.6495 + XZZZ -2.1971 YZZZ 1.0251 ZZZZ -88.5779 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732816 2.6790004 6.2372189 -1.2821506 -6.5632015 -7.3631264 + 2 6.8251786 0.7114498 -5.3524245 1.4444265 5.1606455 -12.4699520 + 3 -0.8989285 3.9009672 -0.5920849 -4.4883984 0.9203192 1.9447934 + 7 8 9 10 11 12 + 1 2.1462546 0.5805214 -0.4630037 0.0585918 1.0101082 2.2115652 + 2 0.8426606 0.8565926 2.1733886 0.0631282 -0.5868547 -0.3001676 + 3 0.6096188 -2.0996850 0.6314947 2.6197490 -2.0477039 0.8615934 + 13 14 15 16 17 + 1 0.0570482 -0.1032275 -0.8887038 -0.2673086 -2.3228682 + 2 -2.2657778 0.0509775 0.5870504 2.2136756 0.0460026 + 3 0.5063122 -2.6513206 2.1313530 -0.6372231 -0.7108564 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732816 2.6790004 6.2372189 -1.2821506 -6.5632015 -7.3631264 + 2 6.8251786 0.7114498 -5.3524245 1.4444265 5.1606455 -12.4699520 + 3 -0.8989285 3.9009672 -0.5920849 -4.4883984 0.9203192 1.9447934 + 7 8 9 10 11 12 + 1 2.1462546 0.5805214 -0.4630037 0.0585918 1.0101082 2.2115652 + 2 0.8426606 0.8565926 2.1733886 0.0631282 -0.5868547 -0.3001676 + 3 0.6096188 -2.0996850 0.6314947 2.6197490 -2.0477039 0.8615934 + 13 14 15 16 17 + 1 0.0570482 -0.1032275 -0.8887038 -0.2673086 -2.3228682 + 2 -2.2657778 0.0509775 0.5870504 2.2136756 0.0460026 + 3 0.5063122 -2.6513206 2.1313530 -0.6372231 -0.7108564 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5528166 -7.2313707 -9.4746663 3.3381403 10.5949282 14.7154419 + 2 -8.9566951 -1.8807073 6.5596455 -4.6086366 -6.9925910 24.6630905 + 3 0.3468349 -4.8165745 0.9101093 6.1824743 -1.0718634 -4.0758822 + 7 8 9 10 11 12 + 1 -6.3792304 -1.0838914 2.3192462 0.5012482 -2.4329230 -6.3171359 + 2 -1.8842070 -2.0341176 -6.0419190 0.0058858 1.4101156 0.4133684 + 3 -1.8517724 6.2280696 -1.8146752 -8.0197151 6.0880956 -2.5732117 + 13 14 15 16 17 + 1 0.7925124 -0.1441291 1.8285181 -0.2612043 6.7873324 + 2 6.6179658 -0.0844272 -1.2740282 -6.4087478 0.4960052 + 3 -1.4709634 8.1689030 -6.4186441 1.8980153 2.2907998 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0976677 0.1253069 -0.2272422 0.1559653 0.1739886 -0.3075901 + 2 -0.3587535 0.0675506 0.2956025 0.4399035 -0.2200497 -0.6476053 + 3 0.1006920 -0.1402019 0.0158168 0.0369845 -0.0423213 0.2152425 + 7 8 9 10 11 12 + 1 0.4692934 0.0135087 -0.2635030 -0.0758659 0.0921991 0.4380304 + 2 0.0588693 0.0552608 0.3822002 -0.0104191 -0.0281773 0.0406915 + 3 0.1597519 -0.4642457 0.1497006 0.4590013 -0.4572442 0.2133808 + 13 14 15 16 17 + 1 -0.1748486 0.0485929 -0.0375960 0.1334065 -0.4659784 + 2 -0.4430808 0.0139763 0.0247977 0.4445725 -0.1153392 + 3 0.1167099 -0.4958984 0.4809167 -0.1552688 -0.1930168 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3606480 4.4536113 3.4209710 -2.2102721 -4.1698471 -7.0788013 + 2 2.4230071 1.1111012 -1.4455940 2.7676112 2.0059720 -11.6159725 + 3 0.4718190 1.0196514 -0.3298372 -1.7050338 0.1837809 1.9391446 + 7 8 9 10 11 12 + 1 3.8454482 0.4927340 -1.6379079 -0.4978658 1.3478298 3.7444770 + 2 0.9936931 1.1335003 3.5537191 -0.0604861 -0.8016901 -0.1476187 + 3 1.1099044 -3.7447487 1.0591965 5.0287322 -3.6627605 1.5352024 + 13 14 15 16 17 + 1 -0.7043403 0.2063107 -0.9098490 0.4171614 -4.0803080 + 2 -3.9873369 0.0207191 0.6674245 3.8280087 -0.4460580 + 3 0.8679721 -5.1101504 3.8899466 -1.1323245 -1.4204950 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3606480 4.4536113 3.4209710 -2.2102721 -4.1698471 -7.0788013 + 2 2.4230071 1.1111012 -1.4455940 2.7676112 2.0059720 -11.6159725 + 3 0.4718190 1.0196514 -0.3298372 -1.7050338 0.1837809 1.9391446 + 7 8 9 10 11 12 + 1 3.8454482 0.4927340 -1.6379079 -0.4978658 1.3478298 3.7444770 + 2 0.9936931 1.1335003 3.5537191 -0.0604861 -0.8016901 -0.1476187 + 3 1.1099044 -3.7447487 1.0591965 5.0287322 -3.6627605 1.5352024 + 13 14 15 16 17 + 1 -0.7043403 0.2063107 -0.9098490 0.4171614 -4.0803080 + 2 -3.9873369 0.0207191 0.6674245 3.8280087 -0.4460580 + 3 0.8679721 -5.1101504 3.8899466 -1.1323245 -1.4204950 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165622 -0.0264851 0.0437032 -0.0017263 -0.0360148 0.0340761 + 2 0.0672909 -0.0094227 -0.0572317 -0.0432965 0.0454492 0.0704538 + 3 -0.0203686 0.0361223 -0.0039707 -0.0259202 0.0101949 -0.0233218 + 7 8 9 10 11 12 + 1 -0.0817573 -0.0028655 0.0451650 0.0138455 -0.0172142 -0.0769400 + 2 -0.0110327 -0.0112378 -0.0673889 0.0018768 0.0066138 -0.0062878 + 3 -0.0274955 0.0805950 -0.0257053 -0.0877447 0.0795914 -0.0369764 + 13 14 15 16 17 + 1 0.0296085 -0.0075196 0.0076504 -0.0219224 0.0818344 + 2 0.0782236 -0.0012314 -0.0051999 -0.0769802 0.0194014 + 3 -0.0200465 0.0883924 -0.0835598 0.0266367 0.0335768 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000075 0.0000627 -0.0000155 -0.0000433 -0.0001466 0.0000001 + 2 0.0000279 -0.0000283 -0.0000022 0.0000082 -0.0005741 0.0000144 + 3 0.0000489 -0.0000355 0.0000332 0.0001065 0.0001103 -0.0000235 + 7 8 9 10 11 12 + 1 0.0000084 0.0000072 -0.0000033 -0.0000462 -0.0000000 -0.0000033 + 2 -0.0000167 -0.0000016 -0.0000001 -0.0000143 0.0000074 -0.0000142 + 3 0.0000071 -0.0000148 0.0000114 0.0000227 -0.0000215 -0.0000114 + 13 14 15 16 17 + 1 -0.0000198 0.0000273 0.0000197 0.0001326 0.0000123 + 2 -0.0000061 0.0000144 0.0000444 0.0005289 0.0000120 + 3 -0.0000158 -0.0000740 0.0000125 -0.0001645 0.0000084 + Max gradient component = 5.741E-04 + RMS gradient = 1.194E-04 + Gradient time: CPU 72.66 s wall 72.60 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8482042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3910376629 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9131 shell pairs + There are 47291 function pairs ( 56906 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2019313233 1.51E-05 + 2 -272.2021811096 2.55E-06 + 3 -272.2021811706 1.97E-06 + 4 -272.2021812149 5.59E-07 + 5 -272.2021812177 9.78E-08 + 6 -272.2021812174 3.87E-08 + 7 -272.2021812178 1.25E-08 + 8 -272.2021812177 5.42E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 542.58 s wall 546.58 s + SCF energy in the final basis set = -272.2021812177 + Total energy in the final basis set = -272.2021812177 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.837 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.369 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.402 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.929 3.946 3.961 3.976 3.986 4.002 4.011 4.039 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.699 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.562 5.584 5.608 + 5.640 5.650 5.665 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.115 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.508 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.856 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.245 4.292 4.323 4.364 + 4.378 4.401 4.408 4.416 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.576 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.114 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680227 -0.004112 + 2 C -0.090665 0.030016 + 3 C -0.636057 0.005510 + 4 C -0.274150 -0.056273 + 5 C -0.663832 0.077132 + 6 O -0.117575 0.890906 + 7 H 0.206777 0.001981 + 8 H 0.225395 0.000003 + 9 H 0.190122 -0.000584 + 10 H 0.277728 0.001828 + 11 H 0.206024 -0.000022 + 12 H 0.197516 -0.001246 + 13 H 0.208253 0.001327 + 14 H 0.300207 0.037396 + 15 H 0.225632 -0.003850 + 16 H 0.206468 0.020703 + 17 H 0.218384 -0.000715 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7346 Y -2.0354 Z 0.2733 + Tot 2.1811 + Quadrupole Moments (Debye-Ang) + XX -40.1475 XY -3.4472 YY -42.8270 + XZ 0.4713 YZ 0.4433 ZZ -39.4141 + Octopole Moments (Debye-Ang^2) + XXX 5.7379 XXY -3.6696 XYY -2.2093 + YYY 0.1985 XXZ -1.1712 XYZ 0.1736 + YYZ 0.0398 XZZ 1.8576 YZZ 1.0327 + ZZZ 0.2012 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2293 XXXY 1.3732 XXYY -150.5156 + XYYY -4.0988 YYYY -334.3774 XXXZ 6.9257 + XXYZ -0.0179 XYYZ 0.9221 YYYZ -0.3212 + XXZZ -99.1296 XYZZ 0.8006 YYZZ -72.6624 + XZZZ -2.1991 YZZZ 1.0299 ZZZZ -88.5812 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732068 2.6787942 6.2371536 -1.2824750 -6.5612671 -7.3631509 + 2 6.8250285 0.7114759 -5.3524062 1.4449655 5.1642444 -12.4696970 + 3 -0.8989342 3.9009062 -0.5920905 -4.4883820 0.9179573 1.9447529 + 7 8 9 10 11 12 + 1 2.1462520 0.5805135 -0.4629771 0.0585731 1.0100991 2.2115590 + 2 0.8426505 0.8565710 2.1733438 0.0631276 -0.5868528 -0.3001678 + 3 0.6096184 -2.0996824 0.6315020 2.6197325 -2.0477016 0.8615922 + 13 14 15 16 17 + 1 0.0570410 -0.1032603 -0.8886703 -0.2686710 -2.3227204 + 2 -2.2657725 0.0510147 0.5870349 2.2093929 0.0460467 + 3 0.5063107 -2.6512771 2.1312259 -0.6346796 -0.7108507 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732068 2.6787942 6.2371536 -1.2824750 -6.5612671 -7.3631509 + 2 6.8250285 0.7114759 -5.3524062 1.4449655 5.1642444 -12.4696970 + 3 -0.8989342 3.9009062 -0.5920905 -4.4883820 0.9179573 1.9447529 + 7 8 9 10 11 12 + 1 2.1462520 0.5805135 -0.4629771 0.0585731 1.0100991 2.2115590 + 2 0.8426505 0.8565710 2.1733438 0.0631276 -0.5868528 -0.3001678 + 3 0.6096184 -2.0996824 0.6315020 2.6197325 -2.0477016 0.8615922 + 13 14 15 16 17 + 1 0.0570410 -0.1032603 -0.8886703 -0.2686710 -2.3227204 + 2 -2.2657725 0.0510147 0.5870349 2.2093929 0.0460467 + 3 0.5063107 -2.6512771 2.1312259 -0.6346796 -0.7108507 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5518726 -7.2317632 -9.4749932 3.3404902 10.5896256 14.7147174 + 2 -8.9563336 -1.8806030 6.5600148 -4.6049554 -7.0013821 24.6630522 + 3 0.3469290 -4.8180006 0.9101580 6.1819380 -1.0642399 -4.0755451 + 7 8 9 10 11 12 + 1 -6.3793945 -1.0838713 2.3191874 0.5014365 -2.4328446 -6.3171559 + 2 -1.8840775 -2.0342052 -6.0419452 0.0057059 1.4100956 0.4133887 + 3 -1.8518347 6.2281154 -1.8146726 -8.0193647 6.0880766 -2.5732300 + 13 14 15 16 17 + 1 0.7925307 -0.1442144 1.8284313 -0.2581143 6.7878049 + 2 6.6179151 -0.0846609 -1.2736378 -6.4062691 0.4978976 + 3 -1.4709372 8.1689596 -6.4190424 1.8923506 2.2903398 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977720 0.1254267 -0.2272037 0.1558527 0.1743874 -0.3075378 + 2 -0.3587649 0.0675113 0.2955692 0.4395765 -0.2190457 -0.6476256 + 3 0.1006949 -0.1400854 0.0158107 0.0370150 -0.0429972 0.2152235 + 7 8 9 10 11 12 + 1 0.4693026 0.0135133 -0.2634934 -0.0758807 0.0921941 0.4380339 + 2 0.0588598 0.0552720 0.3822089 -0.0104047 -0.0281755 0.0406894 + 3 0.1597562 -0.4642508 0.1496988 0.4589680 -0.4572420 0.2133825 + 13 14 15 16 17 + 1 -0.1748487 0.0486031 -0.0375993 0.1329954 -0.4659734 + 2 -0.4430781 0.0139860 0.0247194 0.4441946 -0.1154923 + 3 0.1167081 -0.4959062 0.4809293 -0.1547558 -0.1929497 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3598768 4.4541046 3.4213307 -2.2121856 -4.1665359 -7.0781056 + 2 2.4228059 1.1110065 -1.4459533 2.7637332 2.0112717 -11.6161714 + 3 0.4717284 1.0210427 -0.3298745 -1.7045657 0.1787599 1.9388695 + 7 8 9 10 11 12 + 1 3.8456094 0.4927162 -1.6378804 -0.4980229 1.3477647 3.7445000 + 2 0.9935803 1.1336005 3.5537801 -0.0603174 -0.8016735 -0.1476373 + 3 1.1099636 -3.7447927 1.0591883 5.0284278 -3.6627457 1.5352205 + 13 14 15 16 17 + 1 -0.7043511 0.2064217 -0.9097963 0.4154960 -4.0809424 + 2 -3.9872943 0.0209044 0.6671101 3.8291092 -0.4478547 + 3 0.8679489 -5.1102437 3.8904754 -1.1292932 -1.4201094 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3598768 4.4541046 3.4213307 -2.2121856 -4.1665359 -7.0781056 + 2 2.4228059 1.1110065 -1.4459533 2.7637332 2.0112717 -11.6161714 + 3 0.4717284 1.0210427 -0.3298745 -1.7045657 0.1787599 1.9388695 + 7 8 9 10 11 12 + 1 3.8456094 0.4927162 -1.6378804 -0.4980229 1.3477647 3.7445000 + 2 0.9935803 1.1336005 3.5537801 -0.0603174 -0.8016735 -0.1476373 + 3 1.1099636 -3.7447927 1.0591883 5.0284278 -3.6627457 1.5352205 + 13 14 15 16 17 + 1 -0.7043511 0.2064217 -0.9097963 0.4154960 -4.0809424 + 2 -3.9872943 0.0209044 0.6671101 3.8291092 -0.4478547 + 3 0.8679489 -5.1102437 3.8904754 -1.1292932 -1.4201094 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165713 -0.0264985 0.0436976 -0.0017032 -0.0360998 0.0340650 + 2 0.0672930 -0.0094190 -0.0572267 -0.0432293 0.0452882 0.0704598 + 3 -0.0203678 0.0361015 -0.0039702 -0.0259269 0.0103177 -0.0233180 + 7 8 9 10 11 12 + 1 -0.0817598 -0.0028654 0.0451630 0.0138477 -0.0172134 -0.0769405 + 2 -0.0110311 -0.0112397 -0.0673907 0.0018742 0.0066136 -0.0062875 + 3 -0.0274965 0.0805956 -0.0257051 -0.0877406 0.0795913 -0.0369767 + 13 14 15 16 17 + 1 0.0296086 -0.0075217 0.0076501 -0.0218486 0.0818475 + 2 0.0782231 -0.0012338 -0.0051928 -0.0769352 0.0194340 + 3 -0.0200462 0.0883950 -0.0835706 0.0265471 0.0335705 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000103 0.0000638 -0.0000151 -0.0000209 0.0001102 -0.0000120 + 2 0.0000290 -0.0000283 -0.0000022 0.0000903 0.0003765 0.0000178 + 3 0.0000503 -0.0000356 0.0000335 0.0000783 -0.0002021 -0.0000172 + 7 8 9 10 11 12 + 1 0.0000096 0.0000063 -0.0000005 -0.0000463 -0.0000001 -0.0000036 + 2 -0.0000182 -0.0000015 -0.0000032 -0.0000143 0.0000075 -0.0000145 + 3 0.0000071 -0.0000148 0.0000113 0.0000231 -0.0000214 -0.0000115 + 13 14 15 16 17 + 1 -0.0000195 0.0000284 0.0000155 -0.0001425 0.0000163 + 2 -0.0000067 0.0000104 0.0000338 -0.0005077 0.0000313 + 3 -0.0000157 -0.0000724 0.0000176 0.0001690 0.0000006 + Max gradient component = 5.077E-04 + RMS gradient = 1.031E-04 + Gradient time: CPU 72.54 s wall 72.42 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2878864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3940118672 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9131 shell pairs + There are 47291 function pairs ( 56906 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022742443 5.49E-06 + 2 -272.2021815276 9.29E-07 + 3 -272.2021815361 7.59E-07 + 4 -272.2021815423 1.95E-07 + 5 -272.2021815429 4.89E-08 + 6 -272.2021815433 2.46E-08 + 7 -272.2021815426 1.36E-08 + 8 -272.2021815431 1.16E-08 + 9 -272.2021815415 1.04E-08 + 10 -272.2021815440 9.93E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 672.63 s wall 677.27 s + SCF energy in the final basis set = -272.2021815440 + Total energy in the final basis set = -272.2021815440 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.124 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.194 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.563 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.508 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.245 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680397 -0.004115 + 2 C -0.090454 0.030024 + 3 C -0.636003 0.005506 + 4 C -0.274367 -0.056275 + 5 C -0.663898 0.077201 + 6 O -0.117630 0.890878 + 7 H 0.206775 0.001981 + 8 H 0.225429 0.000003 + 9 H 0.190171 -0.000584 + 10 H 0.277715 0.001828 + 11 H 0.206009 -0.000023 + 12 H 0.197522 -0.001246 + 13 H 0.208252 0.001327 + 14 H 0.300282 0.037381 + 15 H 0.225513 -0.003853 + 16 H 0.206638 0.020683 + 17 H 0.218443 -0.000717 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7345 Y -2.0356 Z 0.2737 + Tot 2.1814 + Quadrupole Moments (Debye-Ang) + XX -40.1469 XY -3.4478 YY -42.8284 + XZ 0.4717 YZ 0.4417 ZZ -39.4125 + Octopole Moments (Debye-Ang^2) + XXX 5.7399 XXY -3.6728 XYY -2.2112 + YYY 0.1988 XXZ -1.1722 XYZ 0.1712 + YYZ 0.0421 XZZ 1.8606 YZZ 1.0292 + ZZZ 0.1983 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2232 XXXY 1.3622 XXYY -150.5121 + XYYY -4.0993 YYYY -334.3707 XXXZ 6.9205 + XXYZ -0.0202 XYYZ 0.9262 YYYZ -0.3237 + XXZZ -99.1242 XYZZ 0.7951 YYZZ -72.6556 + XZZZ -2.2034 YZZZ 1.0322 ZZZZ -88.5813 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732265 2.6788608 6.2371833 -1.2823099 -6.5618615 -7.3631400 + 2 6.8251063 0.7114934 -5.3524126 1.4446881 5.1636281 -12.4698042 + 3 -0.8988517 3.9009993 -0.5920661 -4.4882253 0.9199601 1.9448362 + 7 8 9 10 11 12 + 1 2.1462510 0.5805273 -0.4630088 0.0585734 1.0101050 2.2115612 + 2 0.8426557 0.8565805 2.1733626 0.0631362 -0.5868549 -0.3001671 + 3 0.6096234 -2.0996756 0.6315183 2.6197418 -2.0476999 0.8615949 + 13 14 15 16 17 + 1 0.0570441 -0.1032345 -0.8886611 -0.2683196 -2.3227972 + 2 -2.2657744 0.0509744 0.5871061 2.2102600 0.0460218 + 3 0.5063140 -2.6512922 2.1312398 -0.6372126 -0.7108043 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732265 2.6788608 6.2371833 -1.2823099 -6.5618615 -7.3631400 + 2 6.8251063 0.7114934 -5.3524126 1.4446881 5.1636281 -12.4698042 + 3 -0.8988517 3.9009993 -0.5920661 -4.4882253 0.9199601 1.9448362 + 7 8 9 10 11 12 + 1 2.1462510 0.5805273 -0.4630088 0.0585734 1.0101050 2.2115612 + 2 0.8426557 0.8565805 2.1733626 0.0631362 -0.5868549 -0.3001671 + 3 0.6096234 -2.0996756 0.6315183 2.6197418 -2.0476999 0.8615949 + 13 14 15 16 17 + 1 0.0570441 -0.1032345 -0.8886611 -0.2683196 -2.3227972 + 2 -2.2657744 0.0509744 0.5871061 2.2102600 0.0460218 + 3 0.5063140 -2.6512922 2.1312398 -0.6372126 -0.7108043 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5527070 -7.2312443 -9.4749288 3.3391897 10.5910768 14.7152372 + 2 -8.9561519 -1.8816074 6.5601276 -4.6060601 -7.0019942 24.6631417 + 3 0.3465891 -4.8161520 0.9100825 6.1820197 -1.0748752 -4.0759146 + 7 8 9 10 11 12 + 1 -6.3793692 -1.0836009 2.3191564 0.5014348 -2.4329298 -6.3171538 + 2 -1.8841224 -2.0342347 -6.0419047 0.0057188 1.4101366 0.4133729 + 3 -1.8518964 6.2278918 -1.8146007 -8.0196555 6.0880798 -2.5732154 + 13 14 15 16 17 + 1 0.7925200 -0.1441261 1.8290783 -0.2588981 6.7872650 + 2 6.6179471 -0.0846711 -1.2715791 -6.4041688 0.4960498 + 3 -1.4709703 8.1687861 -6.4199690 1.9032524 2.2905478 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977143 0.1253695 -0.2272053 0.1559428 0.1742400 -0.3075744 + 2 -0.3587905 0.0676072 0.2955652 0.4396463 -0.2190974 -0.6476221 + 3 0.1006973 -0.1402195 0.0158142 0.0369804 -0.0421431 0.2152384 + 7 8 9 10 11 12 + 1 0.4693038 0.0134908 -0.2634837 -0.0758840 0.0921992 0.4380321 + 2 0.0588628 0.0552724 0.3822007 -0.0104077 -0.0281785 0.0406911 + 3 0.1597614 -0.4642254 0.1496896 0.4589903 -0.4572431 0.2133808 + 13 14 15 16 17 + 1 -0.1748492 0.0485918 -0.0376340 0.1331222 -0.4659473 + 2 -0.4430792 0.0139912 0.0246126 0.4440939 -0.1153678 + 3 0.1167100 -0.4958945 0.4810084 -0.1555706 -0.1929747 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3606420 4.4535656 3.4212368 -2.2111403 -4.1673498 -7.0785996 + 2 2.4225675 1.1119138 -1.4460578 2.7650045 2.0122337 -11.6161554 + 3 0.4719860 1.0192081 -0.3298269 -1.7047604 0.1867137 1.9391417 + 7 8 9 10 11 12 + 1 3.8455833 0.4924512 -1.6378289 -0.4980184 1.3478399 3.7444975 + 2 0.9936178 1.1336201 3.5537287 -0.0603361 -0.8017099 -0.1476233 + 3 1.1100158 -3.7445983 1.0591079 5.0286905 -3.6627496 1.5352047 + 13 14 15 16 17 + 1 -0.7043431 0.2063160 -0.9104088 0.4159049 -4.0803483 + 2 -3.9873233 0.0209532 0.6651131 3.8265621 -0.4461086 + 3 0.8679772 -5.1100639 3.8913059 -1.1370226 -1.4203300 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3606420 4.4535656 3.4212368 -2.2111403 -4.1673498 -7.0785996 + 2 2.4225675 1.1119138 -1.4460578 2.7650045 2.0122337 -11.6161554 + 3 0.4719860 1.0192081 -0.3298269 -1.7047604 0.1867137 1.9391417 + 7 8 9 10 11 12 + 1 3.8455833 0.4924512 -1.6378289 -0.4980184 1.3478399 3.7444975 + 2 0.9936178 1.1336201 3.5537287 -0.0603361 -0.8017099 -0.1476233 + 3 1.1100158 -3.7445983 1.0591079 5.0286905 -3.6627496 1.5352047 + 13 14 15 16 17 + 1 -0.7043431 0.2063160 -0.9104088 0.4159049 -4.0803483 + 2 -3.9873233 0.0209532 0.6651131 3.8265621 -0.4461086 + 3 0.8679772 -5.1100639 3.8913059 -1.1370226 -1.4203300 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165613 -0.0264884 0.0436984 -0.0017174 -0.0360762 0.0340726 + 2 0.0672981 -0.0094339 -0.0572249 -0.0432519 0.0452871 0.0704581 + 3 -0.0203699 0.0361287 -0.0039705 -0.0259216 0.0101544 -0.0233208 + 7 8 9 10 11 12 + 1 -0.0817595 -0.0028615 0.0451623 0.0138479 -0.0172143 -0.0769404 + 2 -0.0110317 -0.0112401 -0.0673897 0.0018746 0.0066141 -0.0062877 + 3 -0.0274974 0.0805921 -0.0257037 -0.0877441 0.0795914 -0.0369764 + 13 14 15 16 17 + 1 0.0296086 -0.0075197 0.0076599 -0.0218697 0.0818362 + 2 0.0782235 -0.0012341 -0.0051609 -0.0769045 0.0194039 + 3 -0.0200466 0.0883917 -0.0835857 0.0267048 0.0335737 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000086 0.0000633 -0.0000157 -0.0000352 0.0000293 -0.0000042 + 2 0.0000295 -0.0000269 -0.0000025 0.0000268 0.0000573 0.0000181 + 3 0.0000508 -0.0000354 0.0000333 0.0000929 -0.0001901 -0.0000190 + 7 8 9 10 11 12 + 1 0.0000093 0.0000068 -0.0000027 -0.0000463 -0.0000001 -0.0000035 + 2 -0.0000178 -0.0000018 -0.0000024 -0.0000142 0.0000074 -0.0000142 + 3 0.0000068 -0.0000154 0.0000114 0.0000230 -0.0000215 -0.0000114 + 13 14 15 16 17 + 1 -0.0000197 0.0000275 0.0000343 -0.0000603 0.0000085 + 2 -0.0000065 0.0000135 0.0000918 -0.0001573 -0.0000009 + 3 -0.0000158 -0.0000728 -0.0000006 0.0001514 0.0000125 + Max gradient component = 1.901E-04 + RMS gradient = 5.147E-05 + Gradient time: CPU 74.00 s wall 74.08 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2858864914 + 17 H 2.7408828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3964154064 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022484854 7.21E-06 + 2 -272.2021815312 1.09E-06 + 3 -272.2021815482 6.61E-07 + 4 -272.2021815527 2.33E-07 + 5 -272.2021815537 7.64E-08 + 6 -272.2021815545 2.29E-08 + 7 -272.2021815543 1.71E-08 + 8 -272.2021815549 1.46E-08 + 9 -272.2021815556 1.32E-08 + 10 -272.2021815563 1.24E-08 + 11 -272.2021815574 1.11E-08 + 12 -272.2021815584 8.05E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 817.75 s wall 823.16 s + SCF energy in the final basis set = -272.2021815584 + Total energy in the final basis set = -272.2021815584 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.876 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.079 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.946 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.459 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.578 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680164 -0.004102 + 2 C -0.090700 0.029993 + 3 C -0.636015 0.005516 + 4 C -0.273808 -0.056281 + 5 C -0.664627 0.077173 + 6 O -0.117564 0.890923 + 7 H 0.206776 0.001978 + 8 H 0.225351 0.000002 + 9 H 0.190117 -0.000585 + 10 H 0.277710 0.001827 + 11 H 0.206027 -0.000022 + 12 H 0.197515 -0.001245 + 13 H 0.208258 0.001326 + 14 H 0.300171 0.037417 + 15 H 0.225710 -0.003854 + 16 H 0.206934 0.020657 + 17 H 0.218310 -0.000720 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0358 Z 0.2733 + Tot 2.1815 + Quadrupole Moments (Debye-Ang) + XX -40.1471 XY -3.4475 YY -42.8256 + XZ 0.4714 YZ 0.4444 ZZ -39.4135 + Octopole Moments (Debye-Ang^2) + XXX 5.7411 XXY -3.6731 XYY -2.2070 + YYY 0.1914 XXZ -1.1697 XYZ 0.1751 + YYZ 0.0378 XZZ 1.8581 YZZ 1.0310 + ZZZ 0.2055 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2158 XXXY 1.3609 XXYY -150.5040 + XYYY -4.1101 YYYY -334.3443 XXXZ 6.9320 + XXYZ -0.0187 XYYZ 0.9192 YYYZ -0.3186 + XXZZ -99.1283 XYZZ 0.7982 YYZZ -72.6560 + XZZZ -2.1927 YZZZ 1.0228 ZZZZ -88.5773 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732619 2.6789336 6.2371891 -1.2823160 -6.5626037 -7.3631374 + 2 6.8251007 0.7114323 -5.3524181 1.4447045 5.1612662 -12.4698447 + 3 -0.8990110 3.9008741 -0.5921094 -4.4885551 0.9183099 1.9447101 + 7 8 9 10 11 12 + 1 2.1462556 0.5805076 -0.4629720 0.0585915 1.0101024 2.2115629 + 2 0.8426553 0.8565831 2.1733698 0.0631197 -0.5868526 -0.3001683 + 3 0.6096138 -2.0996918 0.6314784 2.6197398 -2.0477056 0.8615907 + 13 14 15 16 17 + 1 0.0570451 -0.1032534 -0.8887131 -0.2676629 -2.3227912 + 2 -2.2657759 0.0510179 0.5869790 2.2128035 0.0460275 + 3 0.5063089 -2.6513054 2.1313391 -0.6346836 -0.7109028 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732619 2.6789336 6.2371891 -1.2823160 -6.5626037 -7.3631374 + 2 6.8251007 0.7114323 -5.3524181 1.4447045 5.1612662 -12.4698447 + 3 -0.8990110 3.9008741 -0.5921094 -4.4885551 0.9183099 1.9447101 + 7 8 9 10 11 12 + 1 2.1462556 0.5805076 -0.4629720 0.0585915 1.0101024 2.2115629 + 2 0.8426553 0.8565831 2.1733698 0.0631197 -0.5868526 -0.3001683 + 3 0.6096138 -2.0996918 0.6314784 2.6197398 -2.0477056 0.8615907 + 13 14 15 16 17 + 1 0.0570451 -0.1032534 -0.8887131 -0.2676629 -2.3227912 + 2 -2.2657759 0.0510179 0.5869790 2.2128035 0.0460275 + 3 0.5063089 -2.6513054 2.1313391 -0.6346836 -0.7109028 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5519904 -7.2318072 -9.4747485 3.3395112 10.5934543 14.7148764 + 2 -8.9568971 -1.8796854 6.5595454 -4.6074859 -6.9919817 24.6629659 + 3 0.3471910 -4.8185301 0.9102396 6.1826582 -1.0613205 -4.0756519 + 7 8 9 10 11 12 + 1 -6.3792542 -1.0841621 2.3192804 0.5012347 -2.4328303 -6.3171381 + 2 -1.8841514 -2.0340895 -6.0419583 0.0058740 1.4100821 0.4133829 + 3 -1.8517171 6.2282896 -1.8147461 -8.0194340 6.0880870 -2.5732335 + 13 14 15 16 17 + 1 0.7925183 -0.1442756 1.8278788 -0.2604232 6.7878754 + 2 6.6179392 -0.0844809 -1.2760880 -6.4108273 0.4978560 + 3 -1.4709321 8.1690934 -6.4177096 1.8871163 2.2905999 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977247 0.1253622 -0.2272404 0.1558691 0.1741373 -0.3075514 + 2 -0.3587262 0.0674558 0.2956057 0.4398281 -0.2199974 -0.6476066 + 3 0.1006884 -0.1400604 0.0158099 0.0370024 -0.0431693 0.2152356 + 7 8 9 10 11 12 + 1 0.4692920 0.0135311 -0.2635126 -0.0758615 0.0921933 0.4380320 + 2 0.0588656 0.0552604 0.3822080 -0.0104161 -0.0281748 0.0406899 + 3 0.1597472 -0.4642706 0.1497098 0.4589790 -0.4572424 0.2133830 + 13 14 15 16 17 + 1 -0.1748475 0.0486075 -0.0375620 0.1332798 -0.4660042 + 2 -0.4430798 0.0139745 0.0249045 0.4446724 -0.1154639 + 3 0.1167080 -0.4959112 0.4808371 -0.1544542 -0.1929921 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3598909 4.4540687 3.4210826 -2.2113809 -4.1690142 -7.0782635 + 2 2.4232645 1.1101752 -1.4455013 2.7662986 2.0050106 -11.6159563 + 3 0.4715467 1.0215854 -0.3299367 -1.7050869 0.1759184 1.9390033 + 7 8 9 10 11 12 + 1 3.8454729 0.4929996 -1.6379625 -0.4978561 1.3477478 3.7444800 + 2 0.9936457 1.1334821 3.5537696 -0.0604684 -0.8016607 -0.1476315 + 3 1.1098582 -3.7449399 1.0592760 5.0284793 -3.6627518 1.5352252 + 13 14 15 16 17 + 1 -0.7043441 0.2064706 -0.9092435 0.4167570 -4.0809055 + 2 -3.9873131 0.0207310 0.6694227 3.8305383 -0.4478071 + 3 0.8679456 -5.1103467 3.8891087 -1.1246026 -1.4202822 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3598909 4.4540687 3.4210826 -2.2113809 -4.1690142 -7.0782635 + 2 2.4232645 1.1101752 -1.4455013 2.7662986 2.0050106 -11.6159563 + 3 0.4715467 1.0215854 -0.3299367 -1.7050869 0.1759184 1.9390033 + 7 8 9 10 11 12 + 1 3.8454729 0.4929996 -1.6379625 -0.4978561 1.3477478 3.7444800 + 2 0.9936457 1.1334821 3.5537696 -0.0604684 -0.8016607 -0.1476315 + 3 1.1098582 -3.7449399 1.0592760 5.0284793 -3.6627518 1.5352252 + 13 14 15 16 17 + 1 -0.7043441 0.2064706 -0.9092435 0.4167570 -4.0809055 + 2 -3.9873131 0.0207310 0.6694227 3.8305383 -0.4478071 + 3 0.8679456 -5.1103467 3.8891087 -1.1246026 -1.4202822 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165720 -0.0264943 0.0437022 -0.0017110 -0.0360387 0.0340680 + 2 0.0672855 -0.0094075 -0.0572334 -0.0432732 0.0454503 0.0704550 + 3 -0.0203662 0.0360935 -0.0039696 -0.0259216 0.0103570 -0.0233211 + 7 8 9 10 11 12 + 1 -0.0817576 -0.0028694 0.0451657 0.0138452 -0.0172132 -0.0769401 + 2 -0.0110320 -0.0112374 -0.0673899 0.0018764 0.0066135 -0.0062876 + 3 -0.0274947 0.0805984 -0.0257067 -0.0877413 0.0795912 -0.0369768 + 13 14 15 16 17 + 1 0.0296083 -0.0075225 0.0076407 -0.0219012 0.0818457 + 2 0.0782234 -0.0012320 -0.0052318 -0.0770106 0.0194315 + 3 -0.0200462 0.0883960 -0.0835446 0.0264790 0.0335737 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000098 0.0000630 -0.0000149 -0.0000276 -0.0000650 -0.0000079 + 2 0.0000274 -0.0000296 -0.0000017 0.0000721 -0.0002519 0.0000134 + 3 0.0000489 -0.0000375 0.0000337 0.0000969 0.0000955 -0.0000240 + 7 8 9 10 11 12 + 1 0.0000087 0.0000067 -0.0000011 -0.0000462 0.0000001 -0.0000033 + 2 -0.0000168 -0.0000013 -0.0000008 -0.0000144 0.0000075 -0.0000146 + 3 0.0000073 -0.0000143 0.0000113 0.0000228 -0.0000216 -0.0000114 + 13 14 15 16 17 + 1 -0.0000198 0.0000267 0.0000010 0.0000494 0.0000202 + 2 -0.0000063 0.0000104 -0.0000136 0.0001763 0.0000440 + 3 -0.0000157 -0.0000739 0.0000307 -0.0001450 -0.0000035 + Max gradient component = 2.519E-04 + RMS gradient = 5.831E-05 + Gradient time: CPU 72.45 s wall 72.42 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7418828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3908275070 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2019989674 7.95E-06 + 2 -272.2021811434 1.28E-06 + 3 -272.2021811655 8.21E-07 + 4 -272.2021811740 2.13E-07 + 5 -272.2021811740 7.17E-08 + 6 -272.2021811744 3.05E-08 + 7 -272.2021811745 1.33E-08 + 8 -272.2021811728 1.07E-08 + 9 -272.2021811743 1.01E-08 + 10 -272.2021811705 9.22E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 681.63 s wall 685.70 s + SCF energy in the final basis set = -272.2021811705 + Total energy in the final basis set = -272.2021811705 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.837 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.369 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.986 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.563 5.584 5.608 + 5.640 5.650 5.665 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.115 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.508 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.641 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.872 + 3.906 3.927 3.945 3.959 3.972 3.983 4.001 4.010 + 4.037 4.055 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.245 4.292 4.323 4.364 + 4.378 4.400 4.408 4.416 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.666 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.114 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680274 -0.004113 + 2 C -0.090591 0.030000 + 3 C -0.636012 0.005509 + 4 C -0.274088 -0.056276 + 5 C -0.664128 0.077170 + 6 O -0.117578 0.890911 + 7 H 0.206773 0.001979 + 8 H 0.225394 0.000002 + 9 H 0.190149 -0.000584 + 10 H 0.277722 0.001829 + 11 H 0.206018 -0.000023 + 12 H 0.197519 -0.001245 + 13 H 0.208257 0.001326 + 14 H 0.300220 0.037410 + 15 H 0.225654 -0.003850 + 16 H 0.206795 0.020677 + 17 H 0.218171 -0.000722 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7350 Y -2.0356 Z 0.2733 + Tot 2.1815 + Quadrupole Moments (Debye-Ang) + XX -40.1475 XY -3.4474 YY -42.8275 + XZ 0.4710 YZ 0.4432 ZZ -39.4139 + Octopole Moments (Debye-Ang^2) + XXX 5.7355 XXY -3.6719 XYY -2.2126 + YYY 0.1968 XXZ -1.1719 XYZ 0.1735 + YYZ 0.0399 XZZ 1.8556 YZZ 1.0311 + ZZZ 0.2012 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2507 XXXY 1.3657 XXYY -150.5199 + XYYY -4.0981 YYYY -334.3585 XXXZ 6.9245 + XXYZ -0.0186 XYYZ 0.9214 YYYZ -0.3206 + XXZZ -99.1382 XYZZ 0.7993 YYZZ -72.6566 + XZZZ -2.2017 YZZZ 1.0279 ZZZZ -88.5807 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2731980 2.6788268 6.2371600 -1.2825705 -6.5640000 -7.3631460 + 2 6.8250891 0.7114802 -5.3523989 1.4448581 5.1616416 -12.4696263 + 3 -0.8989359 3.9009150 -0.5920908 -4.4883926 0.9178033 1.9447344 + 7 8 9 10 11 12 + 1 2.1462495 0.5805109 -0.4629971 0.0585756 1.0101000 2.2115594 + 2 0.8426544 0.8565795 2.1733605 0.0631300 -0.5868515 -0.3001665 + 3 0.6096179 -2.0996815 0.6314962 2.6197341 -2.0477017 0.8615921 + 13 14 15 16 17 + 1 0.0570419 -0.1032645 -0.8886750 -0.2680184 -2.3205506 + 2 -2.2657716 0.0510093 0.5870306 2.2114587 0.0465228 + 3 0.5063107 -2.6512795 2.1312267 -0.6359525 -0.7093959 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2731980 2.6788268 6.2371600 -1.2825705 -6.5640000 -7.3631460 + 2 6.8250891 0.7114802 -5.3523989 1.4448581 5.1616416 -12.4696263 + 3 -0.8989359 3.9009150 -0.5920908 -4.4883926 0.9178033 1.9447344 + 7 8 9 10 11 12 + 1 2.1462495 0.5805109 -0.4629971 0.0585756 1.0101000 2.2115594 + 2 0.8426544 0.8565795 2.1733605 0.0631300 -0.5868515 -0.3001665 + 3 0.6096179 -2.0996815 0.6314962 2.6197341 -2.0477017 0.8615921 + 13 14 15 16 17 + 1 0.0570419 -0.1032645 -0.8886750 -0.2680184 -2.3205506 + 2 -2.2657716 0.0510093 0.5870306 2.2114587 0.0465228 + 3 0.5063107 -2.6512795 2.1312267 -0.6359525 -0.7093959 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5523548 -7.2310893 -9.4748309 3.3377622 10.5960093 14.7151689 + 2 -8.9566067 -1.8800706 6.5597615 -4.6075626 -6.9948773 24.6625358 + 3 0.3466988 -4.8167160 0.9101154 6.1816245 -1.0638836 -4.0758799 + 7 8 9 10 11 12 + 1 -6.3793004 -1.0838494 2.3192477 0.5014448 -2.4328785 -6.3171613 + 2 -1.8841399 -2.0341361 -6.0418889 0.0057856 1.4100921 0.4134173 + 3 -1.8517990 6.2281054 -1.8146403 -8.0194866 6.0880567 -2.5732116 + 13 14 15 16 17 + 1 0.7925109 -0.1442511 1.8284808 -0.2605786 6.7856697 + 2 6.6179207 -0.0845506 -1.2736932 -6.4077084 0.4957213 + 3 -1.4709622 8.1688904 -6.4187737 1.8948865 2.2869753 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977156 0.1253250 -0.2272207 0.1561037 0.1737111 -0.3075697 + 2 -0.3587515 0.0674905 0.2955929 0.4397609 -0.2197276 -0.6476143 + 3 0.1007051 -0.1401771 0.0158157 0.0370290 -0.0430485 0.2152463 + 7 8 9 10 11 12 + 1 0.4692980 0.0135097 -0.2634985 -0.0758798 0.0921965 0.4380341 + 2 0.0588644 0.0552651 0.3822043 -0.0104117 -0.0281758 0.0406876 + 3 0.1597541 -0.4642501 0.1496982 0.4589829 -0.4572422 0.2133815 + 13 14 15 16 17 + 1 -0.1748474 0.0486049 -0.0375759 0.1332813 -0.4657568 + 2 -0.4430799 0.0139788 0.0247568 0.4443965 -0.1152370 + 3 0.1167101 -0.4959031 0.4809302 -0.1549801 -0.1926522 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3603174 4.4534846 3.4211747 -2.2096152 -4.1702249 -7.0785313 + 2 2.4230079 1.1104900 -1.4457285 2.7662575 2.0073534 -11.6157403 + 3 0.4719525 1.0198254 -0.3298373 -1.7042478 0.1785811 1.9392005 + 7 8 9 10 11 12 + 1 3.8455205 0.4927008 -1.6379183 -0.4980343 1.3477959 3.7445045 + 2 0.9936358 1.1335283 3.5537121 -0.0603937 -0.8016710 -0.1476653 + 3 1.1099301 -3.7447842 1.0591620 5.0285347 -3.6627252 1.5352032 + 13 14 15 16 17 + 1 -0.7043335 0.2064605 -0.9098550 0.4171992 -4.0806455 + 2 -3.9872988 0.0208056 0.6671415 3.8288247 -0.4462592 + 3 0.8679722 -5.1101749 3.8902014 -1.1305441 -1.4182495 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3603174 4.4534846 3.4211747 -2.2096152 -4.1702249 -7.0785313 + 2 2.4230079 1.1104900 -1.4457285 2.7662575 2.0073534 -11.6157403 + 3 0.4719525 1.0198254 -0.3298373 -1.7042478 0.1785811 1.9392005 + 7 8 9 10 11 12 + 1 3.8455205 0.4927008 -1.6379183 -0.4980343 1.3477959 3.7445045 + 2 0.9936358 1.1335283 3.5537121 -0.0603937 -0.8016710 -0.1476653 + 3 1.1099301 -3.7447842 1.0591620 5.0285347 -3.6627252 1.5352032 + 13 14 15 16 17 + 1 -0.7043335 0.2064605 -0.9098550 0.4171992 -4.0806455 + 2 -3.9872988 0.0208056 0.6671415 3.8288247 -0.4462592 + 3 0.8679722 -5.1101749 3.8902014 -1.1305441 -1.4182495 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165650 -0.0264865 0.0436996 -0.0017442 -0.0359871 0.0340715 + 2 0.0672901 -0.0094123 -0.0572300 -0.0432682 0.0454039 0.0704552 + 3 -0.0203708 0.0361190 -0.0039708 -0.0259311 0.0103273 -0.0233233 + 7 8 9 10 11 12 + 1 -0.0817585 -0.0028652 0.0451643 0.0138478 -0.0172138 -0.0769407 + 2 -0.0110319 -0.0112385 -0.0673894 0.0018755 0.0066136 -0.0062870 + 3 -0.0274960 0.0805956 -0.0257048 -0.0877423 0.0795911 -0.0369764 + 13 14 15 16 17 + 1 0.0296083 -0.0075223 0.0076501 -0.0219012 0.0818128 + 2 0.0782233 -0.0012323 -0.0051949 -0.0769640 0.0193870 + 3 -0.0200466 0.0883940 -0.0835667 0.0265877 0.0335139 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000101 0.0000606 -0.0000173 -0.0000641 -0.0004916 -0.0000066 + 2 0.0000290 -0.0000223 -0.0000030 0.0000457 -0.0002060 0.0000101 + 3 0.0000497 -0.0000337 0.0000321 0.0000821 -0.0002204 -0.0000219 + 7 8 9 10 11 12 + 1 0.0000090 0.0000068 -0.0000019 -0.0000460 0.0000000 -0.0000040 + 2 -0.0000172 -0.0000016 -0.0000015 -0.0000143 0.0000074 -0.0000138 + 3 0.0000070 -0.0000148 0.0000114 0.0000229 -0.0000214 -0.0000112 + 13 14 15 16 17 + 1 -0.0000196 0.0000275 0.0000251 -0.0000176 0.0005296 + 2 -0.0000063 0.0000107 0.0000407 0.0000075 0.0001348 + 3 -0.0000158 -0.0000730 0.0000179 -0.0000025 0.0001916 + Max gradient component = 5.296E-04 + RMS gradient = 1.177E-04 + Gradient time: CPU 73.91 s wall 73.95 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7398828625 -0.6085008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3996063989 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2024805440 1.47E-05 + 2 -272.2021811314 2.34E-06 + 3 -272.2021812005 1.48E-06 + 4 -272.2021812257 3.29E-07 + 5 -272.2021812273 8.61E-08 + 6 -272.2021812270 3.47E-08 + 7 -272.2021812270 1.15E-08 + 8 -272.2021812262 5.02E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 545.53 s wall 548.97 s + SCF energy in the final basis set = -272.2021812262 + Total energy in the final basis set = -272.2021812262 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.588 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.973 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.417 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.876 3.910 + 3.930 3.946 3.961 3.977 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.143 4.160 4.175 4.190 + 4.199 4.226 4.235 4.248 4.297 4.335 4.366 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.577 4.630 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.344 + 5.366 5.404 5.407 5.508 5.548 5.564 5.586 5.609 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.117 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.112 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.744 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.946 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.379 4.401 4.408 4.417 4.441 4.459 4.478 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.508 5.550 5.578 5.594 + 5.610 5.641 5.651 5.668 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.116 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680285 -0.004106 + 2 C -0.090559 0.030009 + 3 C -0.636013 0.005512 + 4 C -0.274097 -0.056281 + 5 C -0.664395 0.077200 + 6 O -0.117614 0.890890 + 7 H 0.206778 0.001979 + 8 H 0.225385 0.000002 + 9 H 0.190138 -0.000585 + 10 H 0.277704 0.001828 + 11 H 0.206018 -0.000022 + 12 H 0.197518 -0.001246 + 13 H 0.208254 0.001326 + 14 H 0.300239 0.037404 + 15 H 0.225569 -0.003857 + 16 H 0.206776 0.020662 + 17 H 0.218584 -0.000715 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7342 Y -2.0358 Z 0.2737 + Tot 2.1814 + Quadrupole Moments (Debye-Ang) + XX -40.1467 XY -3.4478 YY -42.8266 + XZ 0.4720 YZ 0.4430 ZZ -39.4119 + Octopole Moments (Debye-Ang^2) + XXX 5.7453 XXY -3.6741 XYY -2.2054 + YYY 0.1935 XXZ -1.1701 XYZ 0.1727 + YYZ 0.0402 XZZ 1.8633 YZZ 1.0293 + ZZZ 0.2027 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1900 XXXY 1.3569 XXYY -150.4965 + XYYY -4.1110 YYYY -334.3567 XXXZ 6.9277 + XXYZ -0.0204 XYYZ 0.9241 YYYZ -0.3213 + XXZZ -99.1142 XYZZ 0.7942 YYZZ -72.6548 + XZZZ -2.1944 YZZZ 1.0270 ZZZZ -88.5774 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732906 2.6789677 6.2372124 -1.2820550 -6.5604626 -7.3631315 + 2 6.8251180 0.7114455 -5.3524318 1.4445339 5.1632539 -12.4700226 + 3 -0.8989268 3.9009585 -0.5920847 -4.4883879 0.9204737 1.9448119 + 7 8 9 10 11 12 + 1 2.1462572 0.5805240 -0.4629837 0.0585893 1.0101074 2.2115648 + 2 0.8426566 0.8565840 2.1733719 0.0631258 -0.5868560 -0.3001690 + 3 0.6096193 -2.0996858 0.6315005 2.6197475 -2.0477038 0.8615934 + 13 14 15 16 17 + 1 0.0570472 -0.1032234 -0.8886992 -0.2679640 -2.3250410 + 2 -2.2657787 0.0509829 0.5870546 2.2116065 0.0455244 + 3 0.5063122 -2.6513183 2.1313522 -0.6359466 -0.7123153 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732906 2.6789677 6.2372124 -1.2820550 -6.5604626 -7.3631315 + 2 6.8251180 0.7114455 -5.3524318 1.4445339 5.1632539 -12.4700226 + 3 -0.8989268 3.9009585 -0.5920847 -4.4883879 0.9204737 1.9448119 + 7 8 9 10 11 12 + 1 2.1462572 0.5805240 -0.4629837 0.0585893 1.0101074 2.2115648 + 2 0.8426566 0.8565840 2.1733719 0.0631258 -0.5868560 -0.3001690 + 3 0.6096193 -2.0996858 0.6315005 2.6197475 -2.0477038 0.8615934 + 13 14 15 16 17 + 1 0.0570472 -0.1032234 -0.8886992 -0.2679640 -2.3250410 + 2 -2.2657787 0.0509829 0.5870546 2.2116065 0.0455244 + 3 0.5063122 -2.6513183 2.1313522 -0.6359466 -0.7123153 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5523118 -7.2319139 -9.4748296 3.3410150 10.5884634 14.7148764 + 2 -8.9563958 -1.8811824 6.5598501 -4.6059565 -6.9990755 24.6635304 + 3 0.3470958 -4.8180481 0.9102495 6.1832659 -1.0724192 -4.0757937 + 7 8 9 10 11 12 + 1 -6.3793153 -1.0839116 2.3191893 0.5012132 -2.4328703 -6.3171294 + 2 -1.8841249 -2.0341900 -6.0419710 0.0058020 1.4101333 0.4133405 + 3 -1.8518192 6.2280648 -1.8147052 -8.0195926 6.0880968 -2.5732417 + 13 14 15 16 17 + 1 0.7925196 -0.1441978 1.8284839 -0.2587423 6.7894613 + 2 6.6179662 -0.0846567 -1.2739699 -6.4072827 0.4981831 + 3 -1.4709386 8.1689897 -6.4188982 1.8955099 2.2941838 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977251 0.1254060 -0.2272270 0.1557034 0.1746685 -0.3075525 + 2 -0.3587683 0.0675718 0.2955827 0.4397097 -0.2193685 -0.6476121 + 3 0.1006796 -0.1400970 0.0158058 0.0369402 -0.0422565 0.2152337 + 7 8 9 10 11 12 + 1 0.4692971 0.0135120 -0.2634978 -0.0758649 0.0921952 0.4380297 + 2 0.0588633 0.0552678 0.3822041 -0.0104119 -0.0281782 0.0406932 + 3 0.1597548 -0.4642452 0.1497010 0.4589854 -0.4572424 0.2133826 + 13 14 15 16 17 + 1 -0.1748484 0.0485971 -0.0376207 0.1331206 -0.4661930 + 2 -0.4430792 0.0139898 0.0247602 0.4443699 -0.1155945 + 3 0.1167076 -0.4959026 0.4809152 -0.1550468 -0.1933152 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3601865 4.4541015 3.4211297 -2.2129768 -4.1660828 -7.0782672 + 2 2.4227800 1.1115597 -1.4457728 2.7650228 2.0098690 -11.6163322 + 3 0.4715669 1.0210438 -0.3299669 -1.7057974 0.1841458 1.9390455 + 7 8 9 10 11 12 + 1 3.8455287 0.4927481 -1.6378735 -0.4978292 1.3477813 3.7444719 + 2 0.9936193 1.1335757 3.5537834 -0.0604058 -0.8017057 -0.1475914 + 3 1.1099483 -3.7447434 1.0592204 5.0286257 -3.6627637 1.5352308 + 13 14 15 16 17 + 1 -0.7043467 0.2063703 -0.9098044 0.4154621 -4.0805995 + 2 -3.9873382 0.0209311 0.6673904 3.8282688 -0.4476540 + 3 0.8679492 -5.1102364 3.8902065 -1.1311040 -1.4223709 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3601865 4.4541015 3.4211297 -2.2129768 -4.1660828 -7.0782672 + 2 2.4227800 1.1115597 -1.4457728 2.7650228 2.0098690 -11.6163322 + 3 0.4715669 1.0210438 -0.3299669 -1.7057974 0.1841458 1.9390455 + 7 8 9 10 11 12 + 1 3.8455287 0.4927481 -1.6378735 -0.4978292 1.3477813 3.7444719 + 2 0.9936193 1.1335757 3.5537834 -0.0604058 -0.8017057 -0.1475914 + 3 1.1099483 -3.7447434 1.0592204 5.0286257 -3.6627637 1.5352308 + 13 14 15 16 17 + 1 -0.7043467 0.2063703 -0.9098044 0.4154621 -4.0805995 + 2 -3.9873382 0.0209311 0.6673904 3.8282688 -0.4476540 + 3 0.8679492 -5.1102364 3.8902065 -1.1311040 -1.4223709 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165687 -0.0264957 0.0437011 -0.0016831 -0.0361285 0.0340683 + 2 0.0672941 -0.0094285 -0.0572293 -0.0432564 0.0453338 0.0704572 + 3 -0.0203651 0.0361020 -0.0039687 -0.0259091 0.0101825 -0.0233201 + 7 8 9 10 11 12 + 1 -0.0817585 -0.0028657 0.0451637 0.0138451 -0.0172135 -0.0769399 + 2 -0.0110316 -0.0112391 -0.0673901 0.0018755 0.0066141 -0.0062883 + 3 -0.0274962 0.0805947 -0.0257056 -0.0877430 0.0795914 -0.0369768 + 13 14 15 16 17 + 1 0.0296085 -0.0075206 0.0076507 -0.0218698 0.0818690 + 2 0.0782235 -0.0012346 -0.0051977 -0.0769511 0.0194483 + 3 -0.0200461 0.0883936 -0.0835635 0.0265965 0.0336338 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000088 0.0000656 -0.0000134 0.0000034 0.0004580 -0.0000064 + 2 0.0000279 -0.0000340 -0.0000011 0.0000534 0.0000127 0.0000208 + 3 0.0000504 -0.0000408 0.0000350 0.0001117 0.0001263 -0.0000227 + 7 8 9 10 11 12 + 1 0.0000091 0.0000068 -0.0000020 -0.0000465 0.0000001 -0.0000029 + 2 -0.0000173 -0.0000015 -0.0000017 -0.0000143 0.0000075 -0.0000150 + 3 0.0000069 -0.0000150 0.0000112 0.0000228 -0.0000217 -0.0000117 + 13 14 15 16 17 + 1 -0.0000199 0.0000256 0.0000102 0.0000066 -0.0005032 + 2 -0.0000063 0.0000125 0.0000376 0.0000115 -0.0000927 + 3 -0.0000157 -0.0000740 0.0000121 0.0000090 -0.0001839 + Max gradient component = 5.032E-04 + RMS gradient = 1.051E-04 + Gradient time: CPU 70.80 s wall 70.93 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6075008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3953007073 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2019944986 9.34E-06 + 2 -272.2021814963 1.50E-06 + 3 -272.2021815246 9.08E-07 + 4 -272.2021815346 2.10E-07 + 5 -272.2021815345 5.60E-08 + 6 -272.2021815348 2.33E-08 + 7 -272.2021815346 7.16E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 482.37 s wall 485.63 s + SCF energy in the final basis set = -272.2021815346 + Total energy in the final basis set = -272.2021815346 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.973 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.620 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.380 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.563 5.584 5.608 + 5.640 5.650 5.665 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.183 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.245 4.292 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.459 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680264 -0.004106 + 2 C -0.090663 0.030006 + 3 C -0.636028 0.005513 + 4 C -0.274050 -0.056280 + 5 C -0.664090 0.077185 + 6 O -0.117610 0.890899 + 7 H 0.206773 0.001979 + 8 H 0.225395 0.000002 + 9 H 0.190127 -0.000586 + 10 H 0.277713 0.001828 + 11 H 0.206019 -0.000022 + 12 H 0.197519 -0.001246 + 13 H 0.208254 0.001326 + 14 H 0.300250 0.037407 + 15 H 0.225646 -0.003853 + 16 H 0.206758 0.020669 + 17 H 0.218250 -0.000722 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7348 Y -2.0354 Z 0.2734 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1486 XY -3.4454 YY -42.8272 + XZ 0.4711 YZ 0.4436 ZZ -39.4133 + Octopole Moments (Debye-Ang^2) + XXX 5.7345 XXY -3.6663 XYY -2.2114 + YYY 0.1918 XXZ -1.1721 XYZ 0.1747 + YYZ 0.0392 XZZ 1.8586 YZZ 1.0296 + ZZZ 0.2016 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2463 XXXY 1.3818 XXYY -150.5175 + XYYY -4.1088 YYYY -334.3488 XXXZ 6.9225 + XXYZ -0.0152 XYYZ 0.9205 YYYZ -0.3207 + XXZZ -99.1289 XYZZ 0.7958 YYZZ -72.6550 + XZZZ -2.1992 YZZZ 1.0272 ZZZZ -88.5798 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732298 2.6789146 6.2372026 -1.2821508 -6.5630401 -7.3629404 + 2 6.8251254 0.7114988 -5.3524053 1.4447937 5.1635154 -12.4699481 + 3 -0.8989323 3.9009402 -0.5920866 -4.4883893 0.9187832 1.9448250 + 7 8 9 10 11 12 + 1 2.1462522 0.5805152 -0.4629961 0.0585845 1.0101060 2.2115633 + 2 0.8426574 0.8565850 2.1733684 0.0631330 -0.5868522 -0.3001665 + 3 0.6096185 -2.0996832 0.6314973 2.6197419 -2.0477031 0.8615930 + 13 14 15 16 17 + 1 0.0570481 -0.1032307 -0.8886991 -0.2680651 -2.3222940 + 2 -2.2657750 0.0510091 0.5870878 2.2115105 0.0448627 + 3 0.5063120 -2.6513056 2.1312690 -0.6359524 -0.7105275 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732298 2.6789146 6.2372026 -1.2821508 -6.5630401 -7.3629404 + 2 6.8251254 0.7114988 -5.3524053 1.4447937 5.1635154 -12.4699481 + 3 -0.8989323 3.9009402 -0.5920866 -4.4883893 0.9187832 1.9448250 + 7 8 9 10 11 12 + 1 2.1462522 0.5805152 -0.4629961 0.0585845 1.0101060 2.2115633 + 2 0.8426574 0.8565850 2.1733684 0.0631330 -0.5868522 -0.3001665 + 3 0.6096185 -2.0996832 0.6314973 2.6197419 -2.0477031 0.8615930 + 13 14 15 16 17 + 1 0.0570481 -0.1032307 -0.8886991 -0.2680651 -2.3222940 + 2 -2.2657750 0.0510091 0.5870878 2.2115105 0.0448627 + 3 0.5063120 -2.6513056 2.1312690 -0.6359524 -0.7105275 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5524159 -7.2324783 -9.4748098 3.3420338 10.5943420 14.7145007 + 2 -8.9566912 -1.8810492 6.5599658 -4.6064480 -7.0036126 24.6632189 + 3 0.3467755 -4.8174353 0.9101844 6.1825329 -1.0664646 -4.0757720 + 7 8 9 10 11 12 + 1 -6.3793622 -1.0838456 2.3193066 0.5013288 -2.4328656 -6.3171109 + 2 -1.8840448 -2.0341985 -6.0419077 0.0056941 1.4101465 0.4133071 + 3 -1.8518219 6.2280887 -1.8145957 -8.0195380 6.0881027 -2.5732444 + 13 14 15 16 17 + 1 0.7925312 -0.1441317 1.8287002 -0.2615249 6.7858015 + 2 6.6179581 -0.0845383 -1.2738189 -6.4082632 0.5042821 + 3 -1.4709210 8.1689242 -6.4186904 1.8943928 2.2894821 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977106 0.1254160 -0.2272290 0.1557761 0.1739298 -0.3075479 + 2 -0.3587535 0.0675529 0.2955729 0.4397040 -0.2189785 -0.6476251 + 3 0.1007006 -0.1401376 0.0158086 0.0369647 -0.0427889 0.2152335 + 7 8 9 10 11 12 + 1 0.4693024 0.0135098 -0.2635074 -0.0758704 0.0921943 0.4380297 + 2 0.0588572 0.0552687 0.3822015 -0.0104059 -0.0281792 0.0406952 + 3 0.1597558 -0.4642483 0.1496949 0.4589791 -0.4572422 0.2133834 + 13 14 15 16 17 + 1 -0.1748484 0.0485920 -0.0376065 0.1333246 -0.4657545 + 2 -0.4430795 0.0139770 0.0247536 0.4444335 -0.1159946 + 3 0.1167064 -0.4958882 0.4809206 -0.1549627 -0.1928795 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3603402 4.4547177 3.4211219 -2.2139779 -4.1693458 -7.0780822 + 2 2.4230568 1.1113868 -1.4459074 2.7652602 2.0136004 -11.6160822 + 3 0.4718751 1.0204836 -0.3299022 -1.7050749 0.1800903 1.9390113 + 7 8 9 10 11 12 + 1 3.8455758 0.4926926 -1.6379707 -0.4979358 1.3477789 3.7444549 + 2 0.9935437 1.1335825 3.5537265 -0.0603098 -0.8017220 -0.1475620 + 3 1.1099510 -3.7447673 1.0591194 5.0285822 -3.6627705 1.5352333 + 13 14 15 16 17 + 1 -0.7043595 0.2063152 -0.9100300 0.4181302 -4.0794255 + 2 -3.9873333 0.0207976 0.6672111 3.8292904 -0.4525393 + 3 0.8679328 -5.1101965 3.8900801 -1.1300771 -1.4195706 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3603402 4.4547177 3.4211219 -2.2139779 -4.1693458 -7.0780822 + 2 2.4230568 1.1113868 -1.4459074 2.7652602 2.0136004 -11.6160822 + 3 0.4718751 1.0204836 -0.3299022 -1.7050749 0.1800903 1.9390113 + 7 8 9 10 11 12 + 1 3.8455758 0.4926926 -1.6379707 -0.4979358 1.3477789 3.7444549 + 2 0.9935437 1.1335825 3.5537265 -0.0603098 -0.8017220 -0.1475620 + 3 1.1099510 -3.7447673 1.0591194 5.0285822 -3.6627705 1.5352333 + 13 14 15 16 17 + 1 -0.7043595 0.2063152 -0.9100300 0.4181302 -4.0794255 + 2 -3.9873333 0.0207976 0.6672111 3.8292904 -0.4525393 + 3 0.8679328 -5.1101965 3.8900801 -1.1300771 -1.4195706 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165651 -0.0265030 0.0437012 -0.0016743 -0.0360156 0.0340662 + 2 0.0672899 -0.0094250 -0.0572269 -0.0432561 0.0452663 0.0704562 + 3 -0.0203696 0.0361097 -0.0039696 -0.0259185 0.0102835 -0.0233197 + 7 8 9 10 11 12 + 1 -0.0817594 -0.0028651 0.0451654 0.0138464 -0.0172135 -0.0769397 + 2 -0.0110304 -0.0112392 -0.0673893 0.0018743 0.0066144 -0.0062887 + 3 -0.0274963 0.0805953 -0.0257041 -0.0877425 0.0795915 -0.0369769 + 13 14 15 16 17 + 1 0.0296087 -0.0075200 0.0076532 -0.0219162 0.0818006 + 2 0.0782236 -0.0012322 -0.0051960 -0.0769713 0.0195305 + 3 -0.0200459 0.0883930 -0.0835635 0.0265802 0.0335534 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000086 0.0000669 -0.0000129 0.0000068 -0.0001296 -0.0000037 + 2 0.0000273 -0.0000356 -0.0000011 0.0000538 -0.0002090 0.0000196 + 3 0.0000494 -0.0000395 0.0000346 0.0001148 -0.0000963 -0.0000219 + 7 8 9 10 11 12 + 1 0.0000089 0.0000069 -0.0000021 -0.0000465 0.0000000 -0.0000027 + 2 -0.0000168 -0.0000015 -0.0000007 -0.0000145 0.0000075 -0.0000149 + 3 0.0000071 -0.0000149 0.0000118 0.0000227 -0.0000217 -0.0000117 + 13 14 15 16 17 + 1 -0.0000199 0.0000248 0.0000177 -0.0000514 0.0001281 + 2 -0.0000062 0.0000132 0.0000376 -0.0000002 0.0001414 + 3 -0.0000157 -0.0000731 0.0000158 -0.0000193 0.0000579 + Max gradient component = 2.090E-04 + RMS gradient = 5.511E-05 + Gradient time: CPU 73.04 s wall 73.04 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6095008613 0.3365855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3951267581 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022592965 5.92E-06 + 2 -272.2021816021 8.55E-07 + 3 -272.2021816132 4.83E-07 + 4 -272.2021816159 1.30E-07 + 5 -272.2021816165 4.47E-08 + 6 -272.2021816164 1.85E-08 + 7 -272.2021816161 9.72E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 477.10 s wall 481.79 s + SCF energy in the final basis set = -272.2021816161 + Total energy in the final basis set = -272.2021816161 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.588 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.114 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.815 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.707 3.711 3.734 + 3.747 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.297 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.488 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.478 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.577 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680294 -0.004112 + 2 C -0.090490 0.030007 + 3 C -0.635994 0.005509 + 4 C -0.274133 -0.056278 + 5 C -0.664432 0.077188 + 6 O -0.117583 0.890902 + 7 H 0.206777 0.001980 + 8 H 0.225385 0.000002 + 9 H 0.190160 -0.000583 + 10 H 0.277712 0.001828 + 11 H 0.206017 -0.000023 + 12 H 0.197518 -0.001245 + 13 H 0.208256 0.001327 + 14 H 0.300206 0.037401 + 15 H 0.225576 -0.003855 + 16 H 0.206813 0.020669 + 17 H 0.218504 -0.000716 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7345 Y -2.0360 Z 0.2737 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1455 XY -3.4498 YY -42.8269 + XZ 0.4720 YZ 0.4425 ZZ -39.4126 + Octopole Moments (Debye-Ang^2) + XXX 5.7463 XXY -3.6796 XYY -2.2067 + YYY 0.1985 XXZ -1.1699 XYZ 0.1715 + YYZ 0.0408 XZZ 1.8602 YZZ 1.0307 + ZZZ 0.2023 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1938 XXXY 1.3410 XXYY -150.4987 + XYYY -4.1004 YYYY -334.3663 XXXZ 6.9298 + XXYZ -0.0238 XYYZ 0.9249 YYYZ -0.3214 + XXZZ -99.1235 XYZZ 0.7976 YYZZ -72.6565 + XZZZ -2.1969 YZZZ 1.0278 ZZZZ -88.5786 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732587 2.6788799 6.2371698 -1.2824750 -6.5614278 -7.3633367 + 2 6.8250817 0.7114269 -5.3524254 1.4445988 5.1613755 -12.4697008 + 3 -0.8989304 3.9009333 -0.5920889 -4.4883911 0.9194887 1.9447215 + 7 8 9 10 11 12 + 1 2.1462544 0.5805197 -0.4629847 0.0585804 1.0101014 2.2115608 + 2 0.8426537 0.8565785 2.1733640 0.0631228 -0.5868553 -0.3001689 + 3 0.6096187 -2.0996842 0.6314994 2.6197397 -2.0477024 0.8615926 + 13 14 15 16 17 + 1 0.0570411 -0.1032571 -0.8886751 -0.2679173 -2.3232924 + 2 -2.2657753 0.0509832 0.5869974 2.2115546 0.0471887 + 3 0.5063109 -2.6512921 2.1313098 -0.6359467 -0.7111786 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732587 2.6788799 6.2371698 -1.2824750 -6.5614278 -7.3633367 + 2 6.8250817 0.7114269 -5.3524254 1.4445988 5.1613755 -12.4697008 + 3 -0.8989304 3.9009333 -0.5920889 -4.4883911 0.9194887 1.9447215 + 7 8 9 10 11 12 + 1 2.1462544 0.5805197 -0.4629847 0.0585804 1.0101014 2.2115608 + 2 0.8426537 0.8565785 2.1733640 0.0631228 -0.5868553 -0.3001689 + 3 0.6096187 -2.0996842 0.6314994 2.6197397 -2.0477024 0.8615926 + 13 14 15 16 17 + 1 0.0570411 -0.1032571 -0.8886751 -0.2679173 -2.3232924 + 2 -2.2657753 0.0509832 0.5869974 2.2115546 0.0471887 + 3 0.5063109 -2.6512921 2.1313098 -0.6359467 -0.7111786 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5522640 -7.2305399 -9.4748654 3.3367047 10.5901646 14.7155782 + 2 -8.9563272 -1.8802314 6.5596731 -4.6070730 -6.9903394 24.6628616 + 3 0.3470130 -4.8172956 0.9101626 6.1822732 -1.0697882 -4.0758607 + 7 8 9 10 11 12 + 1 -6.3792557 -1.0839165 2.3191306 0.5013347 -2.4328871 -6.3171790 + 2 -1.8842235 -2.0341263 -6.0419536 0.0058962 1.4100751 0.4134497 + 3 -1.8517940 6.2280860 -1.8147505 -8.0195459 6.0880557 -2.5732069 + 13 14 15 16 17 + 1 0.7925035 -0.1443009 1.8282598 -0.2577974 6.7893297 + 2 6.6179282 -0.0846471 -1.2738442 -6.4067337 0.4896155 + 3 -1.4709800 8.1689552 -6.4189861 1.8959979 2.2916644 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977295 0.1253148 -0.2272172 0.1560338 0.1744482 -0.3075761 + 2 -0.3587654 0.0675106 0.2956008 0.4397677 -0.2201184 -0.6476020 + 3 0.1006845 -0.1401389 0.0158140 0.0370100 -0.0425196 0.2152443 + 7 8 9 10 11 12 + 1 0.4692928 0.0135120 -0.2634889 -0.0758747 0.0921977 0.4380341 + 2 0.0588708 0.0552641 0.3822070 -0.0104177 -0.0281744 0.0406857 + 3 0.1597529 -0.4642472 0.1497044 0.4589896 -0.4572427 0.2133806 + 13 14 15 16 17 + 1 -0.1748478 0.0486090 -0.0375896 0.1330776 -0.4661961 + 2 -0.4430795 0.0139904 0.0247633 0.4443333 -0.1148363 + 3 0.1167113 -0.4959173 0.4809250 -0.1550637 -0.1930871 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3601764 4.4528838 3.4211958 -2.2085786 -4.1669916 -7.0787481 + 2 2.4227464 1.1106894 -1.4456197 2.7660203 2.0036256 -11.6160040 + 3 0.4716498 1.0203551 -0.3298850 -1.7048917 0.1825935 1.9391959 + 7 8 9 10 11 12 + 1 3.8454754 0.4927573 -1.6378213 -0.4979330 1.3478019 3.7445208 + 2 0.9937146 1.1335203 3.5537703 -0.0604922 -0.8016512 -0.1476937 + 3 1.1099252 -3.7447647 1.0592638 5.0285826 -3.6627230 1.5351989 + 13 14 15 16 17 + 1 -0.7043246 0.2065003 -0.9096249 0.4145323 -4.0818220 + 2 -3.9873031 0.0209183 0.6673208 3.8278087 -0.4413707 + 3 0.8679888 -5.1102141 3.8903323 -1.1315658 -1.4210416 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3601764 4.4528838 3.4211958 -2.2085786 -4.1669916 -7.0787481 + 2 2.4227464 1.1106894 -1.4456197 2.7660203 2.0036256 -11.6160040 + 3 0.4716498 1.0203551 -0.3298850 -1.7048917 0.1825935 1.9391959 + 7 8 9 10 11 12 + 1 3.8454754 0.4927573 -1.6378213 -0.4979330 1.3478019 3.7445208 + 2 0.9937146 1.1335203 3.5537703 -0.0604922 -0.8016512 -0.1476937 + 3 1.1099252 -3.7447647 1.0592638 5.0285826 -3.6627230 1.5351989 + 13 14 15 16 17 + 1 -0.7043246 0.2065003 -0.9096249 0.4145323 -4.0818220 + 2 -3.9873031 0.0209183 0.6673208 3.8278087 -0.4413707 + 3 0.8679888 -5.1102141 3.8903323 -1.1315658 -1.4210416 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165685 -0.0264793 0.0436993 -0.0017536 -0.0360996 0.0340740 + 2 0.0672941 -0.0094163 -0.0572319 -0.0432686 0.0454714 0.0704565 + 3 -0.0203664 0.0361118 -0.0039702 -0.0259229 0.0102270 -0.0233231 + 7 8 9 10 11 12 + 1 -0.0817576 -0.0028658 0.0451626 0.0138466 -0.0172139 -0.0769409 + 2 -0.0110332 -0.0112384 -0.0673902 0.0018768 0.0066133 -0.0062866 + 3 -0.0274959 0.0805951 -0.0257063 -0.0877429 0.0795910 -0.0369763 + 13 14 15 16 17 + 1 0.0296082 -0.0075226 0.0076475 -0.0218547 0.0818813 + 2 0.0782232 -0.0012344 -0.0051966 -0.0769438 0.0193047 + 3 -0.0200468 0.0883947 -0.0835668 0.0266040 0.0335940 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000100 0.0000594 -0.0000177 -0.0000688 0.0000937 -0.0000087 + 2 0.0000295 -0.0000208 -0.0000031 0.0000453 0.0000146 0.0000114 + 3 0.0000505 -0.0000343 0.0000324 0.0000774 0.0000013 -0.0000222 + 7 8 9 10 11 12 + 1 0.0000092 0.0000067 -0.0000017 -0.0000460 0.0000000 -0.0000041 + 2 -0.0000177 -0.0000016 -0.0000025 -0.0000142 0.0000075 -0.0000139 + 3 0.0000069 -0.0000149 0.0000109 0.0000230 -0.0000214 -0.0000112 + 13 14 15 16 17 + 1 -0.0000196 0.0000287 0.0000176 0.0000405 -0.0000994 + 2 -0.0000065 0.0000103 0.0000407 0.0000191 -0.0000982 + 3 -0.0000158 -0.0000737 0.0000142 0.0000257 -0.0000488 + Max gradient component = 9.936E-05 + RMS gradient = 3.727E-05 + Gradient time: CPU 73.37 s wall 73.40 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3375855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3938704915 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2020861573 5.86E-06 + 2 -272.2021815054 9.11E-07 + 3 -272.2021815166 5.19E-07 + 4 -272.2021815202 1.40E-07 + 5 -272.2021815202 4.74E-08 + 6 -272.2021815205 2.07E-08 + 7 -272.2021815210 6.55E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 479.33 s wall 482.64 s + SCF energy in the final basis set = -272.2021815210 + Total energy in the final basis set = -272.2021815210 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.241 0.252 0.266 0.271 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.606 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.995 1.006 1.025 1.053 1.063 + 1.079 1.094 1.100 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.369 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.753 1.814 + 1.831 1.858 2.099 2.163 2.403 2.405 2.418 2.466 + 2.530 2.543 2.575 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.017 3.041 + 3.074 3.125 3.147 3.171 3.182 3.203 3.225 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.624 3.647 3.673 3.707 3.711 3.734 + 3.746 3.765 3.777 3.796 3.816 3.867 3.875 3.910 + 3.930 3.946 3.961 3.976 3.987 4.003 4.011 4.040 + 4.057 4.078 4.090 4.130 4.142 4.160 4.175 4.190 + 4.199 4.226 4.234 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.487 4.501 4.523 + 4.566 4.576 4.629 4.647 4.678 4.700 4.722 4.846 + 4.979 4.996 5.054 5.175 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.563 5.584 5.608 + 5.640 5.650 5.665 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.116 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.508 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.534 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.974 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.136 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.250 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.762 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.010 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.233 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.458 4.477 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.386 5.411 5.445 5.507 5.550 5.577 5.593 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.180 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680287 -0.004109 + 2 C -0.090491 0.030004 + 3 C -0.636003 0.005510 + 4 C -0.274305 -0.056270 + 5 C -0.664004 0.077172 + 6 O -0.117577 0.890906 + 7 H 0.206783 0.001979 + 8 H 0.225388 0.000003 + 9 H 0.190146 -0.000585 + 10 H 0.277700 0.001828 + 11 H 0.206018 -0.000023 + 12 H 0.197519 -0.001246 + 13 H 0.208254 0.001327 + 14 H 0.300246 0.037400 + 15 H 0.225566 -0.003850 + 16 H 0.206833 0.020670 + 17 H 0.218213 -0.000718 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7349 Y -2.0358 Z 0.2737 + Tot 2.1816 + Quadrupole Moments (Debye-Ang) + XX -40.1493 XY -3.4477 YY -42.8274 + XZ 0.4730 YZ 0.4432 ZZ -39.4122 + Octopole Moments (Debye-Ang^2) + XXX 5.7302 XXY -3.6721 XYY -2.2098 + YYY 0.1960 XXZ -1.1661 XYZ 0.1726 + YYZ 0.0387 XZZ 1.8610 YZZ 1.0294 + ZZZ 0.1986 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.2641 XXXY 1.3671 XXYY -150.5115 + XYYY -4.1029 YYYY -334.3598 XXXZ 6.9378 + XXYZ -0.0216 XYYZ 0.9201 YYYZ -0.3188 + XXZZ -99.1235 XYZZ 0.7953 YYZZ -72.6556 + XZZZ -2.2056 YZZZ 1.0301 ZZZZ -88.5808 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732397 2.6788755 6.2371832 -1.2823153 -6.5635684 -7.3631774 + 2 6.8251026 0.7114663 -5.3524142 1.4446971 5.1620937 -12.4697726 + 3 -0.8989069 3.9009711 -0.5920716 -4.4882299 0.9198336 1.9449041 + 7 8 9 10 11 12 + 1 2.1462526 0.5805196 -0.4629926 0.0585758 1.0101047 2.2115614 + 2 0.8426554 0.8565823 2.1733651 0.0631290 -0.5868541 -0.3001675 + 3 0.6096206 -2.0996804 0.6315029 2.6197425 -2.0477006 0.8615943 + 13 14 15 16 17 + 1 0.0570438 -0.1032245 -0.8887498 -0.2679942 -2.3213340 + 2 -2.2657746 0.0509894 0.5870222 2.2115297 0.0463502 + 3 0.5063139 -2.6512912 2.1312321 -0.6359003 -0.7119342 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732397 2.6788755 6.2371832 -1.2823153 -6.5635684 -7.3631774 + 2 6.8251026 0.7114663 -5.3524142 1.4446971 5.1620937 -12.4697726 + 3 -0.8989069 3.9009711 -0.5920716 -4.4882299 0.9198336 1.9449041 + 7 8 9 10 11 12 + 1 2.1462526 0.5805196 -0.4629926 0.0585758 1.0101047 2.2115614 + 2 0.8426554 0.8565823 2.1733651 0.0631290 -0.5868541 -0.3001675 + 3 0.6096206 -2.0996804 0.6315029 2.6197425 -2.0477006 0.8615943 + 13 14 15 16 17 + 1 0.0570438 -0.1032245 -0.8887498 -0.2679942 -2.3213340 + 2 -2.2657746 0.0509894 0.5870222 2.2115297 0.0463502 + 3 0.5063139 -2.6512912 2.1312321 -0.6359003 -0.7119342 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5518725 -7.2317840 -9.4747148 3.3395955 10.5964379 14.7153819 + 2 -8.9565400 -1.8803160 6.5598040 -4.6071682 -6.9951757 24.6628107 + 3 0.3470153 -4.8180946 0.9102174 6.1832382 -1.0748550 -4.0757883 + 7 8 9 10 11 12 + 1 -6.3792896 -1.0839170 2.3192292 0.5012994 -2.4328750 -6.3171492 + 2 -1.8840971 -2.0341702 -6.0418945 0.0056886 1.4101338 0.4133536 + 3 -1.8517946 6.2280422 -1.8147158 -8.0194948 6.0881104 -2.5732326 + 13 14 15 16 17 + 1 0.7925175 -0.1441459 1.8262607 -0.2586157 6.7836415 + 2 6.6179803 -0.0846019 -1.2746534 -6.4070884 0.4959344 + 3 -1.4709508 8.1688657 -6.4199623 1.8955035 2.2978961 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0977601 0.1253947 -0.2272329 0.1559312 0.1737402 -0.3075730 + 2 -0.3587644 0.0675265 0.2955868 0.4397345 -0.2196545 -0.6476115 + 3 0.1006853 -0.1401053 0.0158064 0.0369114 -0.0421353 0.2152221 + 7 8 9 10 11 12 + 1 0.4692954 0.0135137 -0.2634976 -0.0758688 0.0921958 0.4380318 + 2 0.0588614 0.0552668 0.3822028 -0.0104063 -0.0281784 0.0406921 + 3 0.1597529 -0.4642459 0.1497022 0.4589849 -0.4572446 0.2133820 + 13 14 15 16 17 + 1 -0.1748486 0.0485955 -0.0374488 0.1331461 -0.4656146 + 2 -0.4430819 0.0139856 0.0248103 0.4443525 -0.1153224 + 3 0.1167085 -0.4959002 0.4810023 -0.1550306 -0.1934961 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3598290 4.4540735 3.4210482 -2.2115146 -4.1708198 -7.0787115 + 2 2.4229381 1.1107098 -1.4457493 2.7660592 2.0071948 -11.6158651 + 3 0.4716221 1.0210896 -0.3299488 -1.7059136 0.1867878 1.9389583 + 7 8 9 10 11 12 + 1 3.8455090 0.4927562 -1.6379048 -0.4978980 1.3477880 3.7444931 + 2 0.9935943 1.1335584 3.5537142 -0.0603000 -0.8017078 -0.1476049 + 3 1.1099239 -3.7447254 1.0592275 5.0285331 -3.6627785 1.5352214 + 13 14 15 16 17 + 1 -0.7043409 0.2063221 -0.9077125 0.4153489 -4.0782658 + 2 -3.9873541 0.0208736 0.6680545 3.8281710 -0.4462868 + 3 0.8679589 -5.1101399 3.8913100 -1.1311585 -1.4259681 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.3598290 4.4540735 3.4210482 -2.2115146 -4.1708198 -7.0787115 + 2 2.4229381 1.1107098 -1.4457493 2.7660592 2.0071948 -11.6158651 + 3 0.4716221 1.0210896 -0.3299488 -1.7059136 0.1867878 1.9389583 + 7 8 9 10 11 12 + 1 3.8455090 0.4927562 -1.6379048 -0.4978980 1.3477880 3.7444931 + 2 0.9935943 1.1335584 3.5537142 -0.0603000 -0.8017078 -0.1476049 + 3 1.1099239 -3.7447254 1.0592275 5.0285331 -3.6627785 1.5352214 + 13 14 15 16 17 + 1 -0.7043409 0.2063221 -0.9077125 0.4153489 -4.0782658 + 2 -3.9873541 0.0208736 0.6680545 3.8281710 -0.4462868 + 3 0.8679589 -5.1101399 3.8913100 -1.1311585 -1.4259681 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0165733 -0.0264956 0.0437019 -0.0017117 -0.0359816 0.0340735 + 2 0.0672919 -0.0094172 -0.0572295 -0.0432665 0.0453964 0.0704546 + 3 -0.0203657 0.0361020 -0.0039688 -0.0259052 0.0101552 -0.0233178 + 7 8 9 10 11 12 + 1 -0.0817583 -0.0028659 0.0451640 0.0138460 -0.0172137 -0.0769403 + 2 -0.0110313 -0.0112388 -0.0673894 0.0018741 0.0066142 -0.0062880 + 3 -0.0274958 0.0805946 -0.0257057 -0.0877421 0.0795917 -0.0369767 + 13 14 15 16 17 + 1 0.0296085 -0.0075202 0.0076149 -0.0218697 0.0817748 + 2 0.0782239 -0.0012335 -0.0052089 -0.0769514 0.0193994 + 3 -0.0200463 0.0883928 -0.0835859 0.0265970 0.0336766 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000094 0.0000641 -0.0000144 -0.0000150 -0.0001918 -0.0000065 + 2 0.0000283 -0.0000306 -0.0000022 0.0000561 -0.0001452 0.0000161 + 3 0.0000502 -0.0000373 0.0000347 0.0001009 -0.0002137 -0.0000216 + 7 8 9 10 11 12 + 1 0.0000092 0.0000066 -0.0000018 -0.0000457 -0.0000002 -0.0000032 + 2 -0.0000174 -0.0000015 -0.0000017 -0.0000145 0.0000076 -0.0000147 + 3 0.0000070 -0.0000148 0.0000110 0.0000237 -0.0000215 -0.0000116 + 13 14 15 16 17 + 1 -0.0000197 0.0000270 -0.0000354 0.0000154 0.0002019 + 2 -0.0000063 0.0000132 0.0000247 0.0000134 0.0000749 + 3 -0.0000158 -0.0000727 -0.0000038 0.0000111 0.0001742 + Max gradient component = 2.137E-04 + RMS gradient = 6.563E-05 + Gradient time: CPU 74.66 s wall 74.67 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2484359146 -1.4177827421 0.0835327868 + 2 C -0.6637090033 -0.0679359285 -0.3411997182 + 3 C -1.6164231830 1.0749608601 0.0239186133 + 4 C 0.7005012485 0.1827490585 0.3251561374 + 5 C 1.7666699337 -0.8658650366 -0.0896674210 + 6 O 1.2526582970 1.3796494291 -0.0521269407 + 7 H -2.2734257042 -1.5277216241 -0.2927540834 + 8 H -1.2899656393 -1.4890165169 1.1810837340 + 9 H -0.6619811266 -2.2651309904 -0.2921092543 + 10 H -0.4931518789 -0.0606285646 -1.4296082091 + 11 H -1.7982180160 1.0866195883 1.1090798196 + 12 H -2.5847865282 0.9561343078 -0.4779691338 + 13 H -1.1921214715 2.0452612886 -0.2623931157 + 14 H 0.5958305514 0.1353887598 1.4299289850 + 15 H 1.8457770085 -0.8991537897 -1.1821576949 + 16 H 1.4582750782 -1.8472042981 0.2868864914 + 17 H 2.7408828625 -0.6085008613 0.3355855966 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 253.3965571265 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9132 shell pairs + There are 47312 function pairs ( 56936 Cartesian) + Smallest overlap matrix eigenvalue = 1.55E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.2022948934 7.63E-06 + 2 -272.2021815136 1.14E-06 + 3 -272.2021815321 6.34E-07 + 4 -272.2021815363 1.88E-07 + 5 -272.2021815373 6.66E-08 + 6 -272.2021815372 2.52E-08 + 7 -272.2021815367 6.49E-09 Convergence criterion met + --------------------------------------- + = 0.7537 + SCF time: CPU 482.61 s wall 485.96 s + SCF energy in the final basis set = -272.2021815367 + Total energy in the final basis set = -272.2021815367 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -10.555 -10.510 -10.506 -10.493 -10.486 -1.148 -0.910 + -0.838 -0.780 -0.718 -0.654 -0.573 -0.551 -0.530 -0.524 + -0.482 -0.469 -0.463 -0.456 -0.438 -0.415 -0.408 -0.381 + -0.357 + -- Virtual -- + -0.026 -0.012 -0.012 -0.004 0.014 0.015 0.020 0.025 + 0.029 0.047 0.052 0.063 0.067 0.072 0.081 0.089 + 0.103 0.115 0.120 0.123 0.123 0.129 0.132 0.137 + 0.142 0.148 0.159 0.160 0.168 0.179 0.184 0.192 + 0.198 0.218 0.221 0.228 0.242 0.252 0.266 0.272 + 0.280 0.295 0.300 0.303 0.309 0.318 0.327 0.338 + 0.348 0.369 0.390 0.419 0.443 0.459 0.464 0.481 + 0.495 0.512 0.533 0.543 0.554 0.560 0.566 0.571 + 0.578 0.580 0.587 0.597 0.607 0.620 0.628 0.631 + 0.651 0.661 0.680 0.690 0.701 0.703 0.710 0.723 + 0.767 0.785 0.793 0.835 0.867 0.876 0.887 0.902 + 0.926 0.945 0.972 0.996 1.006 1.025 1.053 1.063 + 1.079 1.094 1.101 1.113 1.122 1.136 1.154 1.161 + 1.169 1.180 1.195 1.203 1.230 1.244 1.261 1.274 + 1.296 1.301 1.305 1.313 1.329 1.344 1.353 1.370 + 1.384 1.391 1.405 1.424 1.433 1.455 1.481 1.486 + 1.501 1.513 1.538 1.554 1.564 1.584 1.588 1.608 + 1.611 1.621 1.661 1.672 1.703 1.724 1.754 1.815 + 1.831 1.858 2.099 2.163 2.403 2.404 2.418 2.466 + 2.530 2.543 2.574 2.596 2.642 2.678 2.688 2.722 + 2.737 2.747 2.787 2.820 2.856 2.876 2.900 2.918 + 2.926 2.935 2.959 2.985 3.002 3.010 3.018 3.041 + 3.074 3.125 3.147 3.171 3.183 3.203 3.226 3.251 + 3.279 3.290 3.306 3.324 3.340 3.360 3.381 3.401 + 3.409 3.436 3.458 3.485 3.511 3.539 3.553 3.569 + 3.587 3.597 3.623 3.647 3.673 3.707 3.711 3.734 + 3.747 3.766 3.777 3.796 3.816 3.867 3.876 3.910 + 3.930 3.946 3.961 3.977 3.987 4.003 4.012 4.040 + 4.057 4.078 4.090 4.131 4.143 4.160 4.175 4.190 + 4.199 4.226 4.235 4.248 4.296 4.335 4.365 4.379 + 4.402 4.411 4.425 4.444 4.459 4.488 4.501 4.523 + 4.566 4.577 4.629 4.647 4.679 4.700 4.722 4.846 + 4.979 4.996 5.054 5.176 5.201 5.241 5.305 5.343 + 5.366 5.404 5.407 5.508 5.548 5.564 5.585 5.608 + 5.640 5.650 5.666 5.864 5.914 6.666 6.811 6.824 + 7.253 7.283 7.568 24.067 24.117 24.181 24.239 24.311 + 49.782 + + Beta MOs + -- Occupied -- +-19.583 -10.556 -10.507 -10.506 -10.493 -10.486 -1.096 -0.904 + -0.827 -0.779 -0.711 -0.649 -0.548 -0.544 -0.520 -0.502 + -0.470 -0.465 -0.454 -0.451 -0.420 -0.406 -0.401 -0.340 + -- Virtual -- + -0.091 -0.025 -0.012 -0.012 -0.004 0.013 0.015 0.019 + 0.026 0.029 0.047 0.051 0.063 0.068 0.072 0.081 + 0.090 0.103 0.117 0.120 0.123 0.123 0.129 0.132 + 0.138 0.142 0.147 0.159 0.160 0.169 0.180 0.184 + 0.192 0.199 0.218 0.222 0.229 0.242 0.253 0.266 + 0.274 0.279 0.298 0.300 0.302 0.309 0.318 0.329 + 0.344 0.348 0.373 0.390 0.419 0.444 0.461 0.464 + 0.481 0.495 0.512 0.535 0.543 0.554 0.560 0.567 + 0.571 0.577 0.580 0.588 0.596 0.607 0.620 0.627 + 0.631 0.652 0.661 0.680 0.690 0.702 0.704 0.710 + 0.724 0.770 0.786 0.793 0.836 0.867 0.876 0.887 + 0.904 0.926 0.947 0.975 0.996 1.007 1.025 1.054 + 1.063 1.085 1.095 1.103 1.115 1.130 1.137 1.158 + 1.168 1.181 1.182 1.197 1.206 1.229 1.248 1.261 + 1.275 1.295 1.301 1.305 1.316 1.330 1.345 1.356 + 1.370 1.383 1.396 1.407 1.425 1.435 1.456 1.484 + 1.486 1.502 1.514 1.539 1.555 1.567 1.588 1.590 + 1.609 1.613 1.626 1.661 1.676 1.705 1.728 1.760 + 1.838 1.851 1.889 2.113 2.170 2.403 2.412 2.422 + 2.466 2.529 2.539 2.576 2.594 2.638 2.673 2.686 + 2.719 2.734 2.737 2.780 2.818 2.854 2.875 2.895 + 2.916 2.926 2.933 2.957 2.980 2.996 3.008 3.015 + 3.041 3.074 3.125 3.147 3.169 3.181 3.201 3.223 + 3.249 3.275 3.288 3.302 3.323 3.338 3.358 3.379 + 3.397 3.405 3.433 3.458 3.474 3.506 3.536 3.553 + 3.565 3.580 3.595 3.616 3.642 3.671 3.692 3.707 + 3.729 3.743 3.763 3.772 3.794 3.812 3.857 3.873 + 3.906 3.927 3.945 3.959 3.973 3.983 4.001 4.011 + 4.037 4.056 4.076 4.087 4.129 4.140 4.159 4.174 + 4.187 4.195 4.226 4.234 4.246 4.293 4.323 4.364 + 4.378 4.401 4.408 4.417 4.441 4.459 4.478 4.500 + 4.522 4.563 4.575 4.623 4.644 4.674 4.697 4.713 + 4.847 5.010 5.089 5.137 5.184 5.235 5.288 5.332 + 5.355 5.387 5.411 5.445 5.507 5.550 5.578 5.594 + 5.609 5.641 5.651 5.667 5.860 5.918 6.614 6.896 + 6.987 7.255 7.364 7.554 24.066 24.115 24.181 24.237 + 24.305 49.782 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680273 -0.004109 + 2 C -0.090664 0.030013 + 3 C -0.636017 0.005510 + 4 C -0.273874 -0.056286 + 5 C -0.664518 0.077201 + 6 O -0.117616 0.890896 + 7 H 0.206768 0.001980 + 8 H 0.225393 0.000002 + 9 H 0.190141 -0.000584 + 10 H 0.277725 0.001828 + 11 H 0.206019 -0.000022 + 12 H 0.197518 -0.001246 + 13 H 0.208255 0.001326 + 14 H 0.300207 0.037399 + 15 H 0.225657 -0.003857 + 16 H 0.206738 0.020669 + 17 H 0.218541 -0.000720 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7344 Y -2.0356 Z 0.2733 + Tot 2.1812 + Quadrupole Moments (Debye-Ang) + XX -40.1447 XY -3.4476 YY -42.8267 + XZ 0.4701 YZ 0.4429 ZZ -39.4138 + Octopole Moments (Debye-Ang^2) + XXX 5.7507 XXY -3.6738 XYY -2.2084 + YYY 0.1942 XXZ -1.1758 XYZ 0.1736 + YYZ 0.0413 XZZ 1.8577 YZZ 1.0309 + ZZZ 0.2052 + Hexadecapole Moments (Debye-Ang^3) + XXXX -494.1751 XXXY 1.3560 XXYY -150.5046 + XYYY -4.1064 YYYY -334.3552 XXXZ 6.9146 + XXYZ -0.0173 XYYZ 0.9253 YYYZ -0.3235 + XXZZ -99.1291 XYZZ 0.7980 YYZZ -72.6560 + XZZZ -2.1906 YZZZ 1.0249 ZZZZ -88.5778 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 4.2732488 2.6789190 6.2371893 -1.2823107 -6.5608980 -7.3631000 + 2 6.8251044 0.7114594 -5.3524165 1.4446953 5.1627992 -12.4698761 + 3 -0.8989558 3.9009023 -0.5921039 -4.4885505 0.9184362 1.9446422 + 7 8 9 10 11 12 + 1 2.1462541 0.5805153 -0.4629882 0.0585891 1.0101027 2.2115627 + 2 0.8426557 0.8565813 2.1733672 0.0631268 -0.5868534 -0.3001679 + 3 0.6096166 -2.0996870 0.6314938 2.6197390 -2.0477050 0.8615913 + 13 14 15 16 17 + 1 0.0570454 -0.1032633 -0.8886243 -0.2679883 -2.3242534 + 2 -2.2657757 0.0510028 0.5870630 2.2115354 0.0456991 + 3 0.5063090 -2.6513065 2.1313468 -0.6359988 -0.7097698 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 4.2732488 2.6789190 6.2371893 -1.2823107 -6.5608980 -7.3631000 + 2 6.8251044 0.7114594 -5.3524165 1.4446953 5.1627992 -12.4698761 + 3 -0.8989558 3.9009023 -0.5921039 -4.4885505 0.9184362 1.9446422 + 7 8 9 10 11 12 + 1 2.1462541 0.5805153 -0.4629882 0.0585891 1.0101027 2.2115627 + 2 0.8426557 0.8565813 2.1733672 0.0631268 -0.5868534 -0.3001679 + 3 0.6096166 -2.0996870 0.6314938 2.6197390 -2.0477050 0.8615913 + 13 14 15 16 17 + 1 0.0570454 -0.1032633 -0.8886243 -0.2679883 -2.3242534 + 2 -2.2657757 0.0510028 0.5870630 2.2115354 0.0456991 + 3 0.5063090 -2.6513065 2.1313468 -0.6359988 -0.7097698 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -7.5528130 -7.2312645 -9.4749581 3.3391094 10.5880876 14.7147221 + 2 -8.9564884 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-0.0246348 -0.0238385 -0.0348582 0.0518849 0.0421868 0.0499731 + 2 -0.0394097 -0.0318151 -0.0025034 -0.0338772 0.1567109 0.0436936 + 3 -0.0280752 0.0252311 0.0737570 -0.0040473 -0.0113332 0.1448608 + 7 8 9 10 11 12 + 1 0.0087040 0.0095161 -0.0163304 0.3272327 0.1707695 -0.2544003 + 2 0.0289502 -0.0396774 -0.0021678 0.1505044 -0.1542963 -0.0719026 + 3 0.0156123 -0.0132783 0.1036617 -0.1515831 -0.0489628 0.1330026 + 13 14 15 16 17 18 + 1 0.0362507 -0.0346137 0.0582847 -0.4130714 -0.1504866 0.1444520 + 2 -0.1257626 0.0854044 0.1001832 0.0063859 -0.1197426 -0.0277911 + 3 0.0366178 -0.0105077 0.1482760 0.0721044 0.0560929 -0.1995654 + 19 20 21 22 23 24 + 1 -0.1233587 -0.0037146 -0.0678329 0.0688109 -0.0072323 0.0195349 + 2 -0.0552557 0.0549423 -0.0049888 -0.0014557 0.0383708 0.0386543 + 3 -0.0527499 0.0077983 0.0442742 -0.0187698 -0.0309069 -0.1340792 + 25 26 27 28 29 30 + 1 0.0145405 0.0720065 0.0468741 -0.0011517 -0.0003515 0.0346493 + 2 0.1051167 -0.0858809 -0.0417528 0.0033803 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0.0491337 0.0186315 -0.0039561 + 32 0.0066551 0.0492240 0.0373186 + 33 0.0538089 -0.0224422 -0.1361839 + 34 -0.1273866 0.0206072 -0.0655190 + 35 -0.0223355 0.0578552 -0.0325038 + 36 -0.0900215 -0.0144747 0.0223405 + 37 0.0412215 -0.0703409 0.0269975 + 38 -0.0250067 -0.0807361 0.0223977 + 39 0.0193294 0.0363798 0.0549850 + 40 0.0551454 -0.0346540 0.1097922 + 41 0.0400338 0.0473296 0.0336914 + 42 0.0297559 0.0148003 -0.1616469 + 43 0.0564608 0.0234792 -0.0293516 + 44 0.0211433 0.0407004 0.0149865 + 45 0.0316562 -0.0366679 -0.0883972 + 46 0.0761698 -0.0108794 0.0328691 + 47 -0.0236987 -0.0653086 0.0326845 + 48 0.0248710 0.0123482 0.0355509 + 49 -0.0861815 0.0180053 -0.0386324 + 50 -0.0359174 0.0581452 -0.0276304 + 51 -0.0552029 -0.0169211 0.0500534 +FINAL TENSOR RESULT: +Order 2, Length 51 + Atom X Y Z + 1 Order 1, Length 51 + Atom X Y Z + 1 5.391562204124154e-01 -3.124002216667937e-02 9.379755446486868e-03 + 2 -9.361289657642813e-02 -4.243458056791255e-02 1.494008497456875e-02 + 3 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-1.823577558154337e-04 + 2 9.225721175872935e-04 -1.379192357883065e-03 -6.543747437705344e-04 + 3 2.019206348823188e-04 2.588746938684520e-05 3.462046153082283e-04 + 4 3.549121842316270e-03 2.629683589362051e-02 -5.863601222250303e-03 + 5 -6.180637035778246e-02 -6.800326982123933e-02 2.456280912124147e-02 + 6 -2.357270362425398e-03 -1.956544710371942e-03 6.184745176917754e-04 + 7 3.337014069317514e-05 -2.358857794640606e-04 5.323276235487296e-05 + 8 1.650683697855494e-05 -2.638065854043973e-05 2.711401688591314e-04 + 9 -1.814980576946370e-03 -6.036564836267573e-04 -7.115222270226285e-04 + 10 -1.047116463777807e-04 -1.583667436436456e-05 -5.660621997105103e-06 + 11 4.834162307673196e-07 2.417063418147617e-05 5.967411721633473e-07 + 12 2.485422786301266e-05 -1.421895180270137e-04 -1.275265805663451e-05 + 13 1.314843308313874e-04 -2.336874565959446e-04 1.210991622390326e-05 + 14 6.273419124846737e-04 -1.532141031608290e-03 -1.850793998397620e-04 + 15 -1.310990496834779e-03 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-2.007420062638613e-05 + 12 7.575988328137713e-05 7.969459162814499e-05 1.073218428979218e-05 + 13 -6.189182211864164e-05 1.468009331746301e-04 -1.397369225793707e-05 + 14 -1.102431852723264e-04 1.150433826245216e-03 -4.176019759317488e-04 + 15 1.098471124891337e-03 2.819988336390065e-03 -1.359232334767029e-03 + 16 7.279173734498631e-02 2.742578074278745e-01 -8.825703745032026e-02 + 17 -1.061730889537738e-03 -5.100771698217807e-03 2.078516956120810e-03 + +Order 1, Length 51 + Atom X Y Z + 1 -4.313573802896222e-04 5.512185796559723e-04 4.156091486514518e-04 + 2 1.656483385756704e-04 7.486715863689092e-04 1.004820379208885e-03 + 3 -2.235360329766782e-04 -1.642719046290557e-04 -6.498775887127945e-05 + 4 -2.573678240458300e-03 -1.198756480116552e-02 -2.211568772341515e-03 + 5 2.505918672439334e-02 8.174021353428773e-02 -7.528860653142336e-02 + 6 1.205580897390869e-03 1.345177819879463e-03 1.824863500077156e-03 + 7 1.683820744744244e-04 -2.240516662014457e-04 -1.648733471136172e-04 + 8 2.367506335481819e-05 -1.032604478282667e-04 -2.945599597716658e-04 + 9 -4.316436249097101e-04 -4.090588625857458e-04 3.143305756297504e-05 + 10 -3.180627922094710e-05 5.255170177164020e-05 4.299473869560221e-05 + 11 -2.755965883756419e-05 -1.943932088536707e-05 7.079554003939319e-06 + 12 -3.727940989906468e-05 9.969979023864418e-05 -2.865047311030693e-06 + 13 8.369217021031131e-06 -2.769218062385946e-05 -3.005545050804181e-05 + 14 5.481614525630008e-04 1.004599567033071e-03 2.847724819927325e-04 + 15 8.809586136930982e-03 2.788569811261314e-02 -8.265291882265723e-03 + 16 -2.905732421897188e-02 -8.825703745032026e-02 7.842203670025277e-02 + 17 -3.083902635524717e-03 -1.189855627757938e-02 4.229934931140592e-03 + + + 17 Order 1, Length 51 + Atom X Y Z + 1 2.739619546645370e-04 2.899833760400021e-04 -2.193501393904596e-04 + 2 -1.292676056783952e-03 3.097052029771412e-03 2.054834610039021e-03 + 3 -1.029158786119405e-03 -5.046960767069555e-04 -7.634808375772731e-04 + 4 -1.810150916963933e-02 -1.986226885122237e-03 -8.323686027867153e-03 + 5 -2.512164383358655e-01 -5.793007688546763e-02 -9.160960604172846e-02 + 6 4.232731557141584e-05 -2.806716527600268e-03 4.378493368792206e-04 + 7 -4.329261690659726e-05 2.369623492776587e-05 2.405759560479950e-05 + 8 -2.995913891007855e-06 -2.185390766925148e-05 5.205988161871247e-05 + 9 3.490910787847091e-05 5.803133220307230e-05 5.031546004895634e-05 + 10 1.407291287209058e-04 1.288525883411601e-05 1.369277211099968e-05 + 11 -1.890886731417839e-06 -1.179602116262885e-05 6.768199894535567e-05 + 12 -3.037367563243070e-04 3.035954245030677e-04 1.426632576891709e-04 + 13 6.535241182965850e-05 -2.134796365064203e-05 -1.661606931924617e-05 + 14 6.486958915374295e-04 -3.911339321699454e-04 2.834070155888866e-04 + 15 3.934141891042948e-03 8.176279140608182e-04 1.551207735007039e-03 + 16 -6.421375862215339e-03 -1.061730889537738e-03 -3.083902635524717e-03 + 17 2.732870519248234e-01 6.019152754267730e-02 9.932754176055396e-02 + +Order 1, Length 51 + Atom X Y Z + 1 -3.111635023243765e-04 -5.830933500148780e-04 -2.614771444254513e-04 + 2 1.968449849821433e-03 -3.928710130871182e-03 -1.590511446643050e-03 + 3 1.250412781584765e-03 5.209272727462059e-04 5.792402381249952e-04 + 4 2.023706276445118e-02 2.253384046333803e-03 1.046691506119048e-02 + 5 -5.914690435141352e-02 -5.911165185145016e-02 -2.598185656007707e-02 + 6 1.258980452620409e-03 2.107905138733511e-03 -1.716007266223827e-04 + 7 -1.021348907857722e-04 2.347992633857435e-04 4.643268338588126e-05 + 8 3.900262028577682e-05 4.528661985453025e-05 5.857087236626736e-06 + 9 -1.120286165159995e-04 4.878015656693802e-04 2.380447670710481e-04 + 10 -1.169152584248273e-04 -7.163830233354181e-05 -7.444664459888741e-05 + 11 -2.357512155214440e-06 -4.920164336832016e-06 -5.876879971318886e-05 + 12 3.719978592971230e-04 -2.773685291584542e-04 -1.089154902517034e-04 + 13 -6.829278297074579e-05 8.871948647439906e-05 3.495421061058899e-05 + 14 -1.189661387966687e-03 6.533277156379633e-04 1.376590783130373e-04 + 15 3.043043304033488e-05 -8.058517570296913e-04 4.198551891137414e-04 + 16 -2.432147843063587e-02 -5.100771698217807e-03 -1.189855627757938e-02 + 17 6.019152754267730e-02 6.339488210177617e-02 2.823120108854514e-02 + +Order 1, Length 51 + Atom X Y Z + 1 8.853865721089338e-05 -8.874756356748258e-05 1.487442957586471e-04 + 2 5.077912119536350e-04 -1.273802010416438e-03 -3.137837844805035e-04 + 3 4.596499259956210e-04 -5.131765391491380e-05 6.492220398734304e-04 + 4 8.532094695154971e-03 3.435105734081243e-03 2.906442363051155e-03 + 5 -9.213524562297407e-02 -2.541453962850123e-02 -8.800390681566619e-02 + 6 -1.604497632204997e-04 2.537144642204674e-04 2.871572579118838e-05 + 7 5.968536671363614e-05 -5.807633254918165e-05 -1.471830690254783e-05 + 8 -9.239712310716960e-05 2.130975523894938e-05 1.464163472987321e-05 + 9 5.913993811819575e-05 -2.872537164385821e-05 -1.613491053016872e-04 + 10 3.093651323191367e-04 -1.073304418403245e-04 4.375067355261223e-04 + 11 -8.487122455764083e-05 9.492533892397697e-05 -5.201419891478295e-07 + 12 1.308067004106911e-04 -1.515095987871821e-04 -5.595687444615384e-05 + 13 1.640362014347934e-06 1.394806803287537e-06 -8.745623463393039e-06 + 14 1.395557169254561e-05 7.074430032561132e-04 3.369452165634798e-04 + 15 -2.808179315153636e-02 -7.624426692282837e-03 -9.977706781310235e-03 + 16 1.107075203245409e-02 2.078516956120810e-03 4.229934931140592e-03 + 17 9.932754176055396e-02 2.823120108854514e-02 8.977877719884846e-02 + + + + + # Finishing finite difference calculation for IDERIV # + ###################################################### + ###################################################### + Requested basis set is non-standard + There are 138 shells and 314 basis functions + ********************************************************************** + ** ** + ** VIBRATIONAL ANALYSIS ** + ** -------------------- ** + ** ** + ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** + ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** + ** INFRARED INTENSITIES (KM/MOL) ** + ** ** + ********************************************************************** + + + Mode: 1 2 3 + Frequency: 77.93 189.68 194.95 + Force Cnst: 0.0094 0.0245 0.0338 + Red. Mass: 2.6384 1.1543 1.5113 + IR Active: YES YES YES + IR Intens: 1.844 0.247 0.976 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.070 0.022 0.154 -0.032 -0.004 0.003 0.098 0.002 0.055 + C 0.010 -0.061 0.000 -0.011 -0.019 -0.022 -0.002 0.029 -0.014 + C 0.056 0.027 -0.154 0.028 -0.001 0.033 -0.067 -0.008 -0.078 + C 0.009 -0.069 0.010 -0.008 -0.005 -0.037 -0.008 0.026 0.002 + C 0.061 0.056 -0.178 0.045 0.020 0.050 -0.082 -0.037 -0.039 + O -0.062 0.012 0.169 -0.021 0.000 -0.042 0.058 0.008 0.069 + H -0.033 -0.010 0.064 -0.118 0.105 0.203 -0.081 0.106 0.512 + H -0.187 0.205 0.160 0.183 -0.076 0.007 0.601 -0.150 0.066 + H -0.058 -0.060 0.355 -0.180 -0.028 -0.171 -0.117 0.025 -0.327 + H 0.023 -0.197 0.000 -0.051 -0.016 -0.027 0.002 -0.003 -0.013 + H 0.057 0.184 -0.156 0.062 -0.033 0.040 -0.212 -0.052 -0.102 + H 0.052 -0.008 -0.137 0.009 0.046 0.059 0.003 -0.017 -0.210 + H 0.093 -0.030 -0.289 0.050 -0.005 0.055 -0.057 0.014 0.010 + H 0.031 -0.236 0.004 -0.028 0.021 -0.036 -0.024 -0.021 -0.001 + H 0.121 0.324 -0.181 0.458 0.333 0.071 -0.136 -0.040 -0.043 + H 0.064 -0.043 -0.432 -0.198 -0.062 -0.360 -0.135 -0.015 -0.026 + H 0.031 -0.024 -0.062 -0.095 -0.194 0.499 -0.046 -0.104 -0.083 + TransDip 0.013 -0.009 -0.040 0.009 0.005 0.012 -0.023 -0.007 -0.020 + + Mode: 4 5 6 + Frequency: 238.50 251.59 324.29 + Force Cnst: 0.0362 0.0663 0.1430 + Red. Mass: 1.0797 1.7779 2.3085 + IR Active: YES YES YES + IR Intens: 0.167 1.748 0.115 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.032 0.008 0.018 0.037 0.036 0.023 0.077 -0.086 -0.050 + C 0.012 -0.008 0.032 -0.001 0.050 0.011 0.048 -0.011 0.152 + C -0.012 -0.015 -0.001 -0.149 -0.067 0.000 0.070 0.063 -0.045 + C 0.017 0.001 0.018 0.015 0.046 0.001 0.026 0.038 0.158 + C 0.020 0.017 -0.017 -0.046 -0.017 -0.030 -0.133 -0.020 -0.042 + O 0.001 -0.005 -0.037 0.151 -0.023 -0.001 -0.083 0.017 -0.083 + H -0.009 0.022 -0.052 0.159 -0.120 -0.262 0.136 -0.104 -0.207 + H -0.116 0.039 0.017 -0.282 0.194 0.021 -0.056 -0.275 -0.069 + H -0.025 -0.015 0.081 0.220 0.034 0.315 0.172 0.013 -0.123 + H 0.035 -0.007 0.036 -0.009 0.047 0.009 0.185 0.013 0.171 + H -0.483 -0.350 -0.077 -0.130 -0.065 0.003 0.002 0.280 -0.060 + H 0.193 0.252 -0.458 -0.142 -0.257 0.030 0.097 0.050 -0.094 + H 0.212 0.032 0.486 -0.332 -0.001 -0.044 0.162 -0.021 -0.196 + H 0.057 0.022 0.021 0.034 0.041 0.002 0.132 0.108 0.164 + H 0.012 0.055 -0.019 0.148 0.221 -0.023 -0.151 0.242 -0.053 + H 0.028 0.002 -0.049 -0.243 -0.059 -0.307 -0.331 -0.054 -0.294 + H 0.023 0.008 -0.016 -0.092 -0.240 0.207 -0.080 -0.330 0.019 + TransDip 0.001 0.004 0.012 -0.042 0.001 0.004 -0.004 -0.003 0.010 + + Mode: 7 8 9 + Frequency: 335.33 378.79 449.65 + Force Cnst: 0.1386 0.2228 0.4019 + Red. Mass: 2.0924 2.6351 3.3736 + IR Active: YES YES YES + IR Intens: 0.576 1.744 5.284 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C 0.148 -0.003 0.050 -0.099 0.077 -0.008 -0.083 -0.115 0.011 + C -0.014 0.007 -0.116 0.140 -0.032 -0.015 -0.004 -0.130 -0.083 + C 0.084 0.034 0.039 0.038 -0.159 0.006 0.146 -0.097 0.014 + C -0.045 -0.003 -0.108 0.125 0.055 -0.013 -0.098 0.138 0.021 + C -0.100 -0.092 0.020 -0.048 -0.113 -0.001 -0.169 0.182 -0.004 + O -0.081 0.064 0.052 -0.070 0.179 0.018 0.189 0.010 0.021 + H 0.224 -0.307 -0.066 -0.136 0.379 -0.003 -0.098 -0.015 0.017 + H 0.016 0.251 0.063 -0.141 0.125 -0.006 -0.104 -0.032 0.016 + H 0.371 0.027 0.333 -0.356 -0.108 0.013 -0.185 -0.210 0.067 + H -0.092 -0.011 -0.127 0.161 -0.041 -0.012 0.008 -0.194 -0.080 + H 0.091 -0.155 0.043 0.079 -0.241 0.016 0.306 -0.185 0.044 + H 0.069 0.273 0.014 0.032 -0.327 0.055 0.058 0.154 0.131 + H 0.228 0.030 0.237 -0.156 -0.071 0.025 0.311 -0.144 0.093 + H -0.135 -0.041 -0.114 0.153 0.076 -0.010 -0.231 0.196 0.007 + H 0.037 -0.137 0.030 -0.115 -0.223 -0.004 -0.313 0.227 -0.016 + H -0.248 -0.047 0.006 -0.281 -0.015 0.067 -0.179 0.181 -0.015 + H -0.125 -0.202 0.142 0.036 -0.338 -0.060 -0.107 0.127 -0.120 + TransDip 0.009 -0.013 -0.018 0.029 -0.031 0.001 -0.074 0.002 0.001 + + Mode: 10 11 12 + Frequency: 476.29 776.99 894.44 + Force Cnst: 0.3983 0.7924 0.7576 + Red. Mass: 2.9803 2.2278 1.6074 + IR Active: YES YES YES + IR Intens: 1.028 0.363 1.090 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.080 -0.180 0.002 -0.058 -0.098 -0.015 -0.015 0.067 0.008 + C -0.114 -0.052 0.116 -0.055 -0.014 -0.148 -0.055 0.005 0.024 + C -0.049 0.082 -0.012 -0.089 0.084 -0.015 0.039 -0.061 -0.018 + C 0.069 0.057 -0.169 0.074 0.051 0.166 -0.043 -0.075 0.020 + C 0.052 -0.072 0.003 0.112 -0.075 0.008 -0.024 -0.099 0.047 + O 0.102 0.165 0.070 0.006 0.047 -0.024 0.044 0.111 -0.022 + H -0.027 -0.192 -0.144 -0.115 -0.318 0.203 0.020 -0.075 -0.040 + H -0.188 -0.407 -0.019 0.125 0.178 0.014 0.038 -0.108 -0.004 + H 0.014 -0.065 -0.115 -0.015 -0.148 0.161 0.164 0.251 -0.127 + H -0.309 -0.117 0.078 0.155 0.030 -0.109 -0.106 -0.097 0.015 + H -0.170 0.293 -0.037 0.156 -0.112 0.032 0.058 -0.071 -0.014 + H -0.004 0.185 -0.122 -0.226 0.305 0.197 0.033 -0.042 -0.008 + H 0.151 -0.035 -0.123 -0.043 0.113 0.143 0.068 -0.074 -0.017 + H 0.241 0.059 -0.147 -0.066 0.145 0.148 -0.192 0.257 0.006 + H 0.186 -0.284 0.018 -0.181 0.114 -0.020 -0.107 0.329 0.018 + H -0.083 0.018 0.125 0.023 -0.103 -0.132 0.513 -0.395 -0.300 + H 0.022 -0.096 0.087 0.273 -0.325 -0.209 -0.015 0.181 -0.131 + TransDip 0.022 -0.022 0.011 -0.007 -0.018 0.002 -0.001 0.033 0.000 + + Mode: 13 14 15 + Frequency: 908.85 914.20 952.22 + Force Cnst: 1.0234 0.6139 0.7740 + Red. Mass: 2.1030 1.2468 1.4488 + IR Active: YES YES YES + IR Intens: 1.772 2.903 1.668 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.018 -0.127 0.051 0.018 -0.047 -0.064 0.118 -0.006 0.032 + C 0.129 0.036 -0.038 0.025 -0.014 -0.004 0.053 -0.044 -0.007 + C -0.008 0.151 -0.011 -0.023 -0.007 0.067 -0.082 0.036 0.013 + C 0.042 -0.130 -0.038 0.014 -0.062 -0.010 -0.066 0.049 -0.018 + C -0.113 0.032 0.030 -0.045 0.003 0.023 0.041 -0.056 0.005 + O 0.012 0.044 -0.015 0.016 0.038 -0.010 -0.010 -0.014 0.007 + H -0.006 0.004 -0.028 -0.080 0.035 0.184 0.137 0.611 -0.219 + H -0.112 -0.207 0.040 0.102 0.426 -0.023 -0.260 -0.102 0.005 + H -0.119 -0.191 0.030 -0.168 -0.320 0.270 -0.297 -0.258 -0.037 + H 0.206 -0.130 -0.028 -0.010 0.398 -0.007 -0.065 -0.176 -0.025 + H -0.015 -0.219 -0.003 -0.240 0.381 0.019 0.022 0.107 0.031 + H -0.022 -0.180 0.086 0.095 -0.005 -0.165 -0.136 0.263 0.066 + H -0.486 0.423 0.221 0.138 -0.154 -0.210 0.106 -0.041 0.017 + H -0.021 -0.056 -0.052 -0.010 0.023 -0.015 -0.241 0.106 -0.030 + H 0.004 0.123 0.033 -0.031 0.096 0.019 -0.061 0.088 -0.009 + H 0.192 -0.088 -0.043 0.130 -0.082 -0.059 0.110 -0.118 -0.102 + H -0.184 0.271 0.059 -0.063 0.118 -0.001 0.072 -0.016 -0.094 + TransDip -0.025 0.028 0.019 -0.014 0.052 0.009 -0.031 0.009 -0.026 + + Mode: 16 17 18 + Frequency: 972.56 1005.34 1093.99 + Force Cnst: 0.7008 1.5581 1.2997 + Red. Mass: 1.2574 2.6165 1.8432 + IR Active: YES YES YES + IR Intens: 4.004 1.188 19.560 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C 0.019 0.027 -0.022 0.034 0.096 -0.002 -0.014 -0.005 -0.039 + C -0.020 -0.020 0.026 -0.039 -0.094 -0.037 0.014 0.003 0.063 + C -0.072 -0.030 -0.051 -0.087 0.002 0.011 -0.010 0.007 -0.039 + C 0.028 -0.028 0.040 0.199 -0.195 -0.029 0.039 0.094 -0.158 + C -0.067 -0.009 -0.042 -0.055 0.152 0.108 -0.013 -0.019 0.095 + O 0.015 0.028 -0.010 0.004 0.016 -0.009 -0.053 -0.103 0.061 + H -0.002 0.069 0.027 0.074 0.101 -0.112 -0.048 -0.086 0.087 + H 0.033 0.103 -0.015 -0.005 -0.042 -0.017 0.088 0.145 -0.021 + H -0.019 -0.016 0.020 0.071 0.178 -0.133 0.017 -0.037 0.082 + H 0.289 -0.066 0.074 -0.311 -0.291 -0.082 0.146 0.021 0.076 + H 0.265 -0.098 0.011 -0.012 0.120 0.021 0.127 -0.124 -0.010 + H -0.242 0.389 0.189 -0.136 0.259 0.044 -0.077 0.053 0.087 + H 0.224 -0.119 0.079 0.126 -0.098 -0.026 0.001 0.035 0.081 + H 0.366 -0.129 0.065 0.027 -0.134 -0.049 0.549 0.356 -0.079 + H 0.281 -0.129 -0.009 -0.409 0.203 0.076 -0.304 0.380 0.053 + H 0.144 -0.019 0.103 -0.276 0.169 -0.028 0.065 -0.144 -0.206 + H -0.246 0.293 0.202 0.159 -0.256 -0.145 0.070 0.105 -0.189 + TransDip 0.047 0.012 0.042 -0.002 0.032 -0.014 0.134 0.034 0.033 + + Mode: 19 20 21 + Frequency: 1135.22 1160.21 1177.12 + Force Cnst: 1.6480 1.6269 1.3757 + Red. Mass: 2.1704 2.0513 1.6851 + IR Active: YES YES YES + IR Intens: 3.320 4.309 1.723 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.003 -0.082 0.109 -0.014 0.039 0.005 -0.095 0.022 0.063 + C -0.034 0.217 -0.090 0.012 -0.104 -0.133 0.168 0.005 -0.048 + C 0.014 -0.102 -0.037 0.004 0.034 0.091 -0.090 -0.033 0.063 + C 0.114 0.019 0.020 0.121 0.143 0.070 -0.023 0.003 -0.058 + C -0.030 -0.006 0.028 -0.070 -0.062 -0.028 0.003 0.000 -0.005 + O -0.032 -0.036 -0.001 -0.032 -0.052 0.017 -0.007 -0.013 0.009 + H 0.049 0.069 -0.107 0.020 -0.052 -0.070 -0.011 -0.308 -0.051 + H -0.270 -0.386 0.075 0.026 -0.058 -0.007 0.068 -0.307 0.043 + H -0.148 -0.102 -0.079 0.064 0.131 -0.094 0.170 0.265 -0.099 + H -0.307 0.524 -0.132 -0.336 -0.364 -0.188 0.519 0.080 0.001 + H 0.162 -0.032 -0.020 -0.298 0.247 0.031 -0.065 0.336 0.059 + H 0.000 0.108 -0.050 0.123 -0.089 -0.130 -0.061 0.269 -0.055 + H 0.231 -0.202 -0.075 -0.111 0.024 -0.122 0.190 -0.188 -0.094 + H 0.091 -0.166 0.016 0.225 0.011 0.083 -0.239 0.104 -0.079 + H -0.038 0.144 0.025 0.187 0.129 -0.010 -0.007 -0.010 -0.008 + H 0.070 -0.044 -0.006 0.223 -0.105 0.074 -0.026 0.005 -0.019 + H -0.045 0.118 -0.006 -0.230 0.355 0.101 0.005 0.002 -0.016 + TransDip 0.036 0.037 -0.027 0.063 -0.002 -0.021 0.041 0.007 0.005 + + Mode: 22 23 24 + Frequency: 1251.74 1275.83 1329.94 + Force Cnst: 1.1683 1.3905 1.4910 + Red. Mass: 1.2656 1.4499 1.4308 + IR Active: YES YES YES + IR Intens: 8.602 2.697 0.615 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.004 -0.005 -0.020 0.039 0.006 0.063 -0.015 0.021 0.048 + C 0.015 0.015 0.041 -0.103 -0.028 -0.103 0.018 -0.173 0.012 + C -0.007 -0.007 -0.033 0.028 0.013 0.046 0.013 0.027 -0.056 + C 0.093 -0.036 0.007 -0.044 -0.072 0.015 0.007 0.025 -0.002 + C -0.021 0.020 -0.067 0.004 0.038 -0.009 -0.004 -0.015 -0.004 + O -0.024 -0.039 0.032 0.007 0.006 0.018 0.006 0.004 -0.001 + H -0.026 -0.023 0.045 0.091 0.155 -0.138 0.063 0.101 -0.163 + H 0.024 0.040 -0.012 -0.126 -0.099 0.038 0.067 -0.008 0.041 + H 0.007 -0.030 0.052 -0.073 0.029 -0.152 0.104 0.184 -0.126 + H -0.230 0.037 0.005 0.417 0.168 -0.026 -0.141 0.834 -0.007 + H 0.065 -0.050 -0.015 -0.137 0.018 0.010 -0.042 -0.058 -0.054 + H -0.061 0.057 0.058 0.099 -0.119 -0.072 -0.121 0.064 0.175 + H 0.012 0.013 0.058 -0.052 -0.007 -0.124 -0.142 0.150 0.130 + H -0.406 0.795 -0.004 0.475 0.544 0.079 -0.055 -0.086 -0.011 + H 0.180 -0.158 -0.043 0.051 -0.179 -0.003 -0.018 0.062 -0.005 + H 0.017 0.070 0.095 -0.008 0.021 -0.046 -0.002 0.000 0.034 + H -0.098 0.025 0.112 0.044 -0.125 -0.002 -0.036 0.056 0.026 + TransDip 0.060 0.063 -0.035 -0.027 -0.011 0.044 -0.005 -0.024 -0.007 + + Mode: 25 26 27 + Frequency: 1354.09 1363.03 1383.78 + Force Cnst: 1.6392 1.3944 1.4948 + Red. Mass: 1.5173 1.2739 1.3250 + IR Active: YES YES YES + IR Intens: 3.169 7.869 11.031 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C 0.033 -0.002 0.006 -0.010 -0.024 0.000 -0.029 -0.085 0.017 + C -0.149 -0.014 0.019 -0.018 0.000 0.011 -0.006 0.061 -0.004 + C 0.032 0.004 0.016 0.017 -0.018 -0.005 0.070 -0.100 -0.018 + C 0.125 0.041 -0.045 0.037 0.056 -0.019 -0.014 -0.019 0.003 + C -0.005 -0.038 -0.004 -0.092 0.081 0.038 0.025 -0.015 -0.008 + O -0.009 -0.014 0.003 -0.012 -0.027 0.004 0.000 0.004 -0.001 + H 0.009 0.074 0.031 -0.019 0.114 -0.007 -0.009 0.286 -0.118 + H -0.141 0.071 0.006 0.024 0.079 0.007 0.110 0.330 0.040 + H -0.046 -0.002 -0.092 0.085 0.056 -0.016 0.202 0.161 -0.147 + H 0.648 0.002 0.138 0.085 0.003 0.028 0.008 -0.159 -0.002 + H -0.115 -0.049 -0.006 -0.051 0.060 -0.014 -0.227 0.396 -0.062 + H 0.038 -0.088 0.017 -0.019 0.077 0.037 -0.087 0.396 0.145 + H -0.026 -0.003 -0.069 -0.080 0.035 0.024 -0.377 0.160 0.157 + H -0.528 -0.154 -0.102 -0.110 -0.150 -0.035 0.057 0.044 0.010 + H 0.005 0.258 -0.012 0.377 -0.337 0.073 -0.102 0.080 -0.018 + H -0.079 0.053 0.142 0.485 -0.206 -0.210 -0.104 0.052 0.057 + H -0.055 0.172 -0.012 0.187 -0.448 -0.246 -0.031 0.062 0.066 + TransDip -0.006 0.036 -0.044 0.076 0.025 -0.041 -0.028 0.101 0.018 + + Mode: 28 29 30 + Frequency: 1399.15 1457.28 1463.93 + Force Cnst: 1.4487 1.3158 1.3269 + Red. Mass: 1.2560 1.0516 1.0509 + IR Active: YES YES YES + IR Intens: 8.301 9.414 1.016 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.052 -0.102 0.032 0.006 0.004 -0.017 -0.036 0.010 -0.013 + C 0.017 0.015 -0.003 0.007 -0.005 -0.004 -0.010 0.018 0.001 + C -0.061 0.060 0.024 -0.006 -0.007 0.005 0.035 0.013 0.016 + C 0.006 -0.001 0.000 -0.027 -0.012 -0.015 0.007 0.003 -0.004 + C -0.001 -0.004 -0.008 -0.024 -0.012 -0.041 0.008 0.006 -0.008 + O -0.002 -0.002 0.000 0.002 0.004 0.001 -0.002 -0.002 0.000 + H 0.008 0.378 -0.236 -0.073 0.087 0.175 0.033 0.189 -0.210 + H 0.229 0.404 0.066 -0.113 -0.130 -0.023 0.401 -0.268 -0.009 + H 0.293 0.251 -0.192 0.111 0.026 0.111 0.084 -0.102 0.397 + H -0.013 -0.036 -0.012 -0.001 0.030 -0.006 0.028 -0.026 0.006 + H 0.233 -0.253 0.069 0.089 0.031 0.017 -0.330 -0.327 -0.047 + H 0.099 -0.267 -0.189 0.038 0.051 -0.090 -0.100 0.159 0.211 + H 0.288 -0.143 -0.131 -0.065 0.023 0.008 -0.021 -0.091 -0.384 + H -0.021 0.006 0.002 0.097 0.029 -0.007 -0.013 -0.018 -0.008 + H -0.014 0.060 -0.008 0.061 0.476 -0.035 -0.138 -0.014 -0.014 + H 0.015 0.020 0.068 0.297 0.124 0.578 0.076 -0.012 0.012 + H -0.013 -0.023 0.035 0.044 -0.423 0.093 -0.043 -0.057 0.144 + TransDip 0.076 0.024 -0.046 0.049 0.003 0.085 0.014 -0.028 0.008 + + Mode: 31 32 33 + Frequency: 1471.48 1476.21 1481.40 + Force Cnst: 1.3457 1.3434 1.3772 + Red. Mass: 1.0548 1.0463 1.0651 + IR Active: YES YES YES + IR Intens: 1.292 12.953 3.993 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.009 0.005 0.022 0.011 -0.009 0.003 -0.020 0.028 0.013 + C 0.011 0.027 -0.004 0.005 0.006 -0.010 -0.047 -0.005 0.003 + C 0.012 0.012 -0.033 0.003 0.012 -0.023 -0.018 -0.023 -0.009 + C -0.018 -0.017 0.002 0.011 0.020 -0.010 0.018 0.011 -0.005 + C -0.022 -0.016 0.004 0.021 0.028 -0.025 0.004 0.008 -0.011 + O 0.002 0.004 -0.001 -0.003 -0.005 0.001 -0.001 -0.003 0.001 + H 0.109 -0.166 -0.257 -0.031 -0.048 0.108 0.151 -0.046 -0.411 + H 0.186 0.102 0.026 -0.171 0.081 0.001 0.442 -0.100 0.015 + H -0.205 -0.088 -0.100 -0.005 0.048 -0.134 -0.196 -0.184 0.170 + H -0.023 -0.072 -0.009 0.034 -0.033 -0.010 0.081 -0.011 0.023 + H -0.318 0.089 -0.075 -0.215 0.099 -0.049 0.322 0.304 0.045 + H -0.168 -0.271 0.384 -0.113 -0.244 0.266 0.128 -0.112 -0.243 + H 0.313 -0.065 0.185 0.256 -0.046 0.174 -0.059 0.107 0.335 + H 0.044 0.028 0.007 -0.004 -0.037 -0.015 -0.037 -0.021 -0.007 + H 0.299 0.225 0.018 -0.454 -0.152 -0.045 -0.142 -0.020 -0.016 + H -0.058 0.079 0.202 0.297 -0.082 -0.045 0.123 -0.022 0.021 + H 0.111 -0.041 -0.266 -0.151 -0.186 0.486 -0.050 -0.078 0.167 + TransDip 0.016 -0.030 0.012 -0.025 -0.062 0.094 0.064 -0.006 -0.003 + + Mode: 34 35 36 + Frequency: 1491.46 2901.71 2966.93 + Force Cnst: 1.3726 5.3449 5.3974 + Red. Mass: 1.0473 1.0774 1.0407 + IR Active: YES YES YES + IR Intens: 9.872 25.340 15.088 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.012 -0.010 -0.033 -0.001 0.000 0.000 0.018 0.034 -0.036 + C -0.020 -0.005 -0.029 0.000 0.000 0.006 -0.002 -0.001 0.014 + C -0.009 0.002 -0.023 0.000 0.000 0.000 -0.002 0.002 0.000 + C 0.006 -0.005 0.008 0.005 -0.001 -0.079 -0.001 0.000 0.001 + C 0.002 -0.007 0.013 0.000 -0.001 0.004 0.000 -0.001 0.000 + O 0.000 0.001 0.000 0.002 0.003 -0.002 0.000 0.000 0.000 + H -0.139 0.390 0.220 0.007 -0.001 0.005 -0.421 -0.036 -0.167 + H -0.009 -0.315 -0.039 -0.003 -0.003 -0.003 -0.024 -0.039 0.752 + H 0.375 0.078 0.390 -0.002 0.003 0.002 0.237 -0.326 -0.159 + H 0.055 0.015 -0.023 0.015 0.001 -0.093 0.026 0.003 -0.170 + H -0.009 0.249 -0.017 -0.003 0.002 -0.005 0.005 0.002 -0.034 + H -0.026 -0.280 0.089 0.005 0.003 0.005 0.039 0.007 0.022 + H 0.194 0.016 0.329 -0.003 -0.006 0.001 -0.019 -0.034 0.012 + H 0.014 0.016 0.009 -0.091 -0.036 0.986 0.003 0.001 -0.009 + H 0.081 -0.040 0.015 0.001 0.000 -0.039 0.001 0.000 0.000 + H -0.154 0.005 -0.095 0.010 0.024 -0.008 0.003 0.008 -0.004 + H 0.020 0.140 -0.124 -0.016 -0.008 -0.007 -0.004 -0.002 -0.002 + TransDip 0.036 0.033 0.088 0.037 0.022 -0.155 0.034 0.112 -0.042 + + Mode: 37 38 39 + Frequency: 2969.90 2980.65 2998.09 + Force Cnst: 5.4119 5.6393 5.4678 + Red. Mass: 1.0414 1.0773 1.0325 + IR Active: YES YES YES + IR Intens: 13.744 25.069 10.202 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C 0.000 0.000 -0.003 0.005 0.012 0.006 -0.002 0.002 0.003 + C -0.004 0.001 0.021 0.011 0.000 -0.075 0.000 0.000 0.000 + C 0.028 -0.029 -0.031 0.010 -0.012 0.004 0.000 0.001 0.000 + C -0.001 0.000 0.002 0.001 0.000 -0.009 0.000 -0.001 0.000 + C 0.000 0.000 0.000 0.000 -0.001 0.002 0.027 -0.033 -0.020 + O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 + H 0.011 -0.001 0.003 -0.157 -0.011 -0.057 0.004 0.002 0.003 + H -0.001 -0.004 0.033 -0.003 -0.004 0.050 0.001 0.002 -0.026 + H -0.008 0.006 0.004 0.099 -0.129 -0.060 0.016 -0.023 -0.012 + H 0.039 0.000 -0.255 -0.134 -0.004 0.903 0.003 0.000 -0.003 + H -0.113 0.000 0.717 -0.016 0.001 0.098 0.001 0.000 -0.006 + H -0.390 -0.055 -0.216 -0.182 -0.028 -0.096 0.003 0.000 0.001 + H 0.178 0.390 -0.126 0.081 0.170 -0.051 -0.005 -0.010 0.003 + H 0.003 0.000 -0.014 -0.005 -0.002 0.089 -0.001 -0.001 0.000 + H 0.000 0.000 0.009 -0.002 0.002 -0.011 -0.040 0.012 0.645 + H 0.001 0.005 -0.002 0.005 0.012 -0.005 0.169 0.503 -0.201 + H -0.004 -0.002 -0.003 -0.006 -0.002 -0.001 -0.447 -0.128 -0.202 + TransDip 0.089 -0.071 -0.034 0.078 -0.002 -0.140 0.064 -0.076 -0.025 + + Mode: 40 41 42 + Frequency: 3035.49 3040.95 3051.86 + Force Cnst: 5.9622 5.9864 6.0449 + Red. Mass: 1.0982 1.0987 1.1016 + IR Active: YES YES YES + IR Intens: 11.103 39.135 24.625 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.031 -0.024 -0.075 -0.014 -0.007 -0.026 0.078 -0.045 -0.017 + C 0.001 0.000 -0.008 0.002 0.000 -0.017 0.002 0.000 -0.004 + C 0.009 -0.008 0.030 -0.017 0.025 -0.078 -0.004 -0.002 -0.003 + C 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 + C 0.002 0.001 -0.001 0.001 0.000 0.000 0.005 0.005 -0.006 + O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + H 0.588 0.053 0.204 0.230 0.023 0.080 -0.516 -0.062 -0.204 + H -0.028 -0.039 0.587 -0.011 -0.017 0.209 0.013 -0.017 0.130 + H -0.198 0.265 0.106 -0.050 0.067 0.026 -0.429 0.618 0.283 + H -0.014 -0.004 0.089 -0.030 0.001 0.186 -0.008 -0.001 0.046 + H 0.039 -0.001 -0.228 -0.107 0.009 0.613 -0.005 0.001 0.021 + H -0.204 -0.031 -0.102 0.472 0.066 0.232 0.043 0.007 0.023 + H 0.058 0.122 -0.029 -0.169 -0.372 0.096 0.009 0.021 -0.008 + H 0.001 0.001 0.006 0.002 0.000 0.013 0.000 0.000 0.010 + H -0.002 0.000 0.025 -0.001 0.001 0.003 -0.005 0.003 0.075 + H 0.000 -0.003 0.001 0.000 -0.001 0.000 -0.019 -0.058 0.022 + H -0.020 -0.005 -0.009 -0.008 -0.002 -0.003 -0.037 -0.008 -0.019 + TransDip -0.021 -0.067 -0.080 -0.062 0.020 -0.189 0.128 -0.080 -0.050 + + Mode: 43 44 45 + Frequency: 3057.70 3082.65 3089.78 + Force Cnst: 6.0735 6.1768 6.2043 + Red. Mass: 1.1026 1.1032 1.1030 + IR Active: YES YES YES + IR Intens: 17.518 10.717 7.873 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.005 0.002 -0.002 -0.006 0.005 0.002 0.004 -0.003 -0.002 + C -0.001 -0.001 0.000 0.000 0.000 0.000 0.001 0.000 0.000 + C -0.071 -0.060 -0.003 0.000 0.000 0.000 -0.001 0.000 0.000 + C 0.000 0.000 0.000 0.001 0.000 -0.006 -0.001 0.000 -0.001 + C 0.001 0.000 0.000 -0.002 0.037 -0.085 -0.070 -0.056 -0.024 + O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + H 0.048 0.008 0.018 0.030 0.003 0.012 -0.018 -0.002 -0.007 + H -0.002 0.000 0.013 -0.002 0.002 -0.014 0.000 -0.002 0.017 + H 0.015 -0.020 -0.009 0.044 -0.061 -0.028 -0.029 0.042 0.018 + H 0.001 0.000 -0.003 0.002 0.000 0.007 0.000 0.000 0.004 + H -0.005 -0.013 -0.065 -0.001 0.000 0.001 -0.001 0.000 0.001 + H 0.565 0.064 0.305 -0.001 0.000 0.000 0.006 0.001 0.003 + H 0.285 0.666 -0.205 0.000 0.000 0.000 0.002 0.004 -0.001 + H 0.001 0.000 -0.001 -0.005 0.001 0.050 0.000 0.000 0.007 + H 0.000 0.000 0.001 -0.051 0.026 0.730 -0.025 -0.007 0.160 + H 0.000 0.002 -0.001 -0.180 -0.550 0.198 0.145 0.484 -0.197 + H -0.008 -0.002 -0.003 0.240 0.074 0.089 0.726 0.191 0.322 + TransDip -0.117 -0.065 -0.014 -0.015 0.025 -0.101 -0.081 -0.027 -0.027 + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + This Molecule has 0 Imaginary Frequencies + Zero point vibrational energy: 93.327 kcal/mol + + Atom 1 Element C Has Mass 12.00000 + Atom 2 Element C Has Mass 12.00000 + Atom 3 Element C Has Mass 12.00000 + Atom 4 Element C Has Mass 12.00000 + Atom 5 Element C Has Mass 12.00000 + Atom 6 Element O Has Mass 15.99491 + Atom 7 Element H Has Mass 1.00783 + Atom 8 Element H Has Mass 1.00783 + Atom 9 Element H Has Mass 1.00783 + Atom 10 Element H Has Mass 1.00783 + Atom 11 Element H Has Mass 1.00783 + Atom 12 Element H Has Mass 1.00783 + Atom 13 Element H Has Mass 1.00783 + Atom 14 Element H Has Mass 1.00783 + Atom 15 Element H Has Mass 1.00783 + Atom 16 Element H Has Mass 1.00783 + Atom 17 Element H Has Mass 1.00783 + Molecular Mass: 87.081040 amu + Principal axes and moments of inertia in amu*Bohr^2: + 1 2 3 + Eigenvalues -- 391.33556 601.43892 908.95044 + X 0.99535 -0.09633 -0.00291 + Y 0.09633 0.99535 0.00190 + Z 0.00271 -0.00217 0.99999 + Rotational Symmetry Number is 1 + The Molecule is an Asymmetric Top + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.889 kcal/mol + Vibrational Enthalpy: 96.507 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 39.306 cal/mol.K + Rotational Entropy: 26.861 cal/mol.K + Vibrational Entropy: 18.375 cal/mol.K + + Total Enthalpy: 98.877 kcal/mol + Total Entropy: 84.542 cal/mol.K +Archival summary: +1\1\node24\FREQ\ProcedureUnspecified\BasisUnspecified\1511(2)\edames\TueJul1512:51:272014TueJul1512:51:272014\0\\#,FREQ,ProcedureUnspecified,BasisUnspecified,\\0,2\C\H,1,1.11073\O,1,1.37105,2,110.419\C,1,1.53881,2,109.89,3,124.47,0\H,4,1.10172,1,106.827,2,177.198,0\C,4,1.53114,1,111.227,2,57.3685,0\H,6,1.09683,4,112.45,1,66.8917,0\H,6,1.0974,4,110.481,1,-172.703,0\H,6,1.10064,4,110.37,1,-53.9835,0\C,4,1.53205,1,109.061,2,-65.0484,0\H,10,1.09704,4,110.922,1,-56.2434,0\H,10,1.09715,4,111.042,1,-177.013,0\H,10,1.10035,4,110.223,1,63.5387,0\C,1,1.5519,2,107.566,3,-112.709,0\H,14,1.09408,1,110.405,2,63.4936,0\H,14,1.09541,1,108.665,2,-56.1418,0\H,14,1.09586,1,109.67,2,-175.954,0\\\@ + + Total job time: 73927.82s(wall), 73407.50s(cpu) + Tue Jul 15 12:51:27 2014 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +cleanup process ... done +remove work dirs /scratch/edames/qchem4135.0 -- /scratch/edames/qchem4135.7 +rm -rf /scratch/edames/qchem4135.0 +rm -rf /scratch/edames/qchem4135.1 +rm -rf /scratch/edames/qchem4135.2 +rm -rf /scratch/edames/qchem4135.3 +rm -rf /scratch/edames/qchem4135.4 +rm -rf /scratch/edames/qchem4135.5 +rm -rf /scratch/edames/qchem4135.6 +rm -rf /scratch/edames/qchem4135.7 +rm -rf /scratch/edames/qchem4135 diff --git a/examples/cantherm/reactions/23dimethylpropoxy/dimetpropoxy.py b/examples/cantherm/reactions/23dimethylpropoxy/dimetpropoxy.py new file mode 100644 index 0000000000..b39b2a0370 --- /dev/null +++ b/examples/cantherm/reactions/23dimethylpropoxy/dimetpropoxy.py @@ -0,0 +1,38 @@ + +#!/usr/bin/env python +# encoding: utf-8 + +atoms = { + 'C': 5, + 'H': 11, + 'O': 1 +} + +bonds = {} +linear = False + +externalSymmetry = 1 + +spinMultiplicity = 2 + +opticalIsomers = 1 + +energy = { + 'M08SO': QchemLog('dimetpropoxy.out'), +} + +geometry = QchemLog('dimetpropoxy.out') +frequencies = QchemLog('dimetpropoxy.out') + +frequencyScaleFactor = 0.983 + +"""pivot are the two atoms that are attached to the rotor +top contains the atoms that are being rotated including one of the atoms from pivots +symmetry is the symmetry number of the scan +fit is fit of the scan data. It defaults to 'best', but can also be assigned as 'cosine' or 'fourier' +rotors = [ + HinderedRotor(scanLog=QchemLog('c5h11o1scan2.out'), pivots=[1,3], top=[3,4,5,6], symmetry=3, fit='best'), + HinderedRotor(scanLog=QchemLog('c5h11o1scan3.out'), pivots=[1,7], top=[7,8,9,10], symmetry=3, fit='best'), +] + +""" \ No newline at end of file diff --git a/examples/cantherm/reactions/23dimethylpropoxy/dimetpropoxy_betasci.out b/examples/cantherm/reactions/23dimethylpropoxy/dimetpropoxy_betasci.out new file mode 100644 index 0000000000..53718e7895 --- /dev/null +++ b/examples/cantherm/reactions/23dimethylpropoxy/dimetpropoxy_betasci.out @@ -0,0 +1,43521 @@ + +Running Job 1 of 2 dimetpropoxy_betasci.in +qchem dimetpropoxy_betasci.in_27044.0 /scratch/edames/qchem27044/ 8 +/opt/qchem/bin/mpi/mpirun_qchem -machinefile /tmp/321154.1.normal1/hostfile -np 8 /opt/qchem/exe/qcprog.exe dimetpropoxy_betasci.in_27044.0 /scratch/edames/qchem27044/ + +Process 0 of 8 is on node11.cluster - thread support 0 +Process 3 of 8 is on node11.cluster - thread support 0 +Process 1 of 8 is on node11.cluster - thread support 0 +Process 5 of 8 is on node11.cluster - thread support 0 +Process 6 of 8 is on node11.cluster - thread support 0 +Process 2 of 8 is on node11.cluster - thread support 0 +Process 4 of 8 is on node11.cluster - thread support 0 +Process 7 of 8 is on node11.cluster - thread support 0 +initial socket setup ...start +initial socket setup ...done +now start server 0 ... +set process cleaner +set process cleaner +set process cleaner +set process cleaner +set process cleaner +set process cleaner +set process cleaner + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014). + + Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, + T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, + M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, + P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, + G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, + K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, + S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, + R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, + L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, + Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, + Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, + C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, + C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, + S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, + N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, + J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, + D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, + S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, + A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, + M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, + S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, + B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, + W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, + H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, + J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, + C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, + V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, + J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, + G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, + A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, + D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, + N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang + + Q-Chem 4.2.0 for Intel X86 Linux + + Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser). + http://arma.sourceforge.net/ + + Q-Chem begins on Thu Jul 17 10:24:12 2014 + +Host: +0 + + Scratch files written to /scratch/edames/qchem27044.0// + May2514 8580_ilyak 4150 + Parallel job on 8 processors +Processing $rem in /opt/qchem/config/preferences. + MEM_TOTAL 2000 +Warning: disabling incdft. + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/forms1/BasisType.C, line 1209: + + Setting pure/cartesian flag to 2111 for general basis + + +Finally everything over in PARseQInput + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$rem +XC_GRID 000075000434 +JOBTYPE ts +EXCHANGE M08SO +SCF_ALGORITHM DIIS_GDM +BASIS gen +GUI=2 +UNRESTRICTED TRUE +CORRELATION NONE +$end + +$comment +c5h11o-2 +$end + +$molecule +0 2 +C -1.25740 -1.45929 0.09504 +C -0.81284 -0.10410 -0.38119 +C -1.60850 1.08480 0.07877 +C 1.15469 0.31653 0.42688 +C 1.97581 -0.88408 -0.01577 +O 1.39079 1.44796 -0.05552 +H -2.28211 -1.65918 -0.25728 +H -1.28687 -1.51264 1.19095 +H -0.62437 -2.26909 -0.27815 +H -0.45857 -0.05469 -1.41074 +H -1.75153 1.07460 1.16670 +H -2.60999 1.07111 -0.37902 +H -1.11604 2.01997 -0.19784 +H 0.72580 0.24450 1.44776 +H 2.13928 -0.85837 -1.09705 +H 1.50704 -1.82743 0.27094 +H 2.95367 -0.82662 0.47863 +$end + +$basis +H 0 +S 3 1.00 +3.386500000000E+01 2.549380000000E-02 +5.094790000000E+00 1.903730000000E-01 +1.158790000000E+00 8.521610000000E-01 +S 1 1.00 +3.258400000000E-01 1.000000000000E+00 +S 1 1.00 +1.027410000000E-01 1.000000000000E+00 +S 1 1.00 +3.600000000000E-02 1.000000000000E+00 +P 1 1.00 +1.500000000000E+00 1.000000000000E+00 +P 1 1.00 +3.750000000000E-01 1.000000000000E+00 +**** +C 0 +S 6 1.00 +4.563240000000E+03 1.966650000000E-03 +6.820240000000E+02 1.523060000000E-02 +1.549730000000E+02 7.612690000000E-02 +4.445530000000E+01 2.608010000000E-01 +1.302900000000E+01 6.164620000000E-01 +1.827730000000E+00 2.210060000000E-01 +S 3 1.00 +2.096420000000E+01 1.146600000000E-01 +4.803310000000E+00 9.199990000000E-01 +1.459330000000E+00 -3.030680000000E-03 +S 1 1.00 +4.834560000000E-01 1.000000000000E+00 +S 1 1.00 +1.455850000000E-01 1.000000000000E+00 +S 1 1.00 +4.380000000000E-02 1.000000000000E+00 +P 3 1.00 +2.096420000000E+01 4.024870000000E-02 +4.803310000000E+00 2.375940000000E-01 +1.459330000000E+00 8.158540000000E-01 +P 1 1.00 +4.834560000000E-01 1.000000000000E+00 +P 1 1.00 +1.455850000000E-01 1.000000000000E+00 +P 1 1.00 +4.380000000000E-02 1.000000000000E+00 +D 1 1.00 +1.252000000000E+00 1.000000000000E+00 +D 1 1.00 +3.130000000000E-01 1.000000000000E+00 +F 1 1.00 +8.000000000000E-01 1.000000000000E+00 +**** +O 0 +S 6 1.00 +8.588500000000E+03 1.895150000000E-03 +1.297230000000E+03 1.438590000000E-02 +2.992960000000E+02 7.073200000000E-02 +8.737710000000E+01 2.400010000000E-01 +2.567890000000E+01 5.947970000000E-01 +3.740040000000E+00 2.808020000000E-01 +S 3 1.00 +4.211750000000E+01 1.138890000000E-01 +9.628370000000E+00 9.208110000000E-01 +2.853320000000E+00 -3.274470000000E-03 +S 1 1.00 +9.056610000000E-01 1.000000000000E+00 +S 1 1.00 +2.556110000000E-01 1.000000000000E+00 +S 1 1.00 +8.450000000000E-02 1.000000000000E+00 +P 3 1.00 +4.211750000000E+01 3.651140000000E-02 +9.628370000000E+00 2.371530000000E-01 +2.853320000000E+00 8.197020000000E-01 +P 1 1.00 +9.056610000000E-01 1.000000000000E+00 +P 1 1.00 +2.556110000000E-01 1.000000000000E+00 +P 1 1.00 +8.450000000000E-02 1.000000000000E+00 +D 1 1.00 +2.584000000000E+00 1.000000000000E+00 +D 1 1.00 +6.460000000000E-01 1.000000000000E+00 +F 1 1.00 +1.400000000000E+00 1.000000000000E+00 +**** +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.4261068951 -1.4081232664 0.0943692303 + 2 C -0.9280405342 -0.0774517388 -0.3977808774 + 3 C -1.6581229433 1.1495214308 0.0708743946 + 4 C 1.0723857964 0.2542367930 0.3699158311 + 5 C 1.8276855187 -0.9855467983 -0.0818589192 + 6 O 1.3516774801 1.3711351537 -0.1231572084 + 7 H -2.4657167232 -1.5613982176 -0.2370431614 + 8 H -1.4366654153 -1.4550012388 1.1909203713 + 9 H -0.8390287974 -2.2483985793 -0.2864857325 + 10 H -0.5919893714 -0.0494226824 -1.4342198633 + 11 H -1.7802337489 1.1510296471 1.1613971969 + 12 H -2.6678931507 1.1806678007 -0.3674580730 + 13 H -1.1279641695 2.0593109862 -0.2203085581 + 14 H 0.6605837834 0.2070692092 1.3992482597 + 15 H 1.9710649209 -0.9724893608 -1.1662120599 + 16 H 1.3210007972 -1.9045708652 0.2190106823 + 17 H 2.8166163791 -0.9716964506 0.3932906492 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 243.4763751499 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + +Total QAlloc Memory Limit 2000 MB +Mega-Array Size 61 MB +MEM_STATIC part 62 MB + A cutoff of 1.0D-12 yielded 9114 shell pairs + There are 47220 function pairs ( 56815 Cartesian) + Smallest overlap matrix eigenvalue = 2.48E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000073 hartrees + Guess MOs from core Hamiltonian diagonalization + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -195.7811791348 9.01E-02 + 2 -175.5861248288 5.05E-02 + 3 -219.8784566835 5.32E-02 + 4 -255.2510882753 2.67E-02 + 5 -261.8806473339 2.31E-02 + 6 -269.9093083602 1.06E-02 + 7 -271.3833482099 8.46E-03 Done DIIS. Switching to GDM + 8 -272.0636686754 2.51E-01 Descent step + 9 -272.1583572408 7.08E-02 Normal BFGS step + 10 -272.1737849112 5.47E-02 Normal BFGS step + 11 -272.1824447855 2.11E-02 Normal BFGS step + 12 -272.1842901769 3.91E-03 Normal BFGS step + 13 -272.1845378979 2.73E-03 Normal BFGS step + 14 -272.1846130866 7.75E-04 Normal BFGS step + 15 -272.1846180970 5.41E-04 Normal BFGS step + 16 -272.1846193726 3.78E-04 Normal BFGS step + 17 -272.1846197236 2.16E-04 Normal BFGS step + 18 -272.1846198712 6.57E-05 Normal BFGS step + 19 -272.1846199122 1.97E-05 Normal BFGS step + 20 -272.1846199181 7.01E-06 Normal BFGS step + 21 -272.1846199189 4.79E-06 Normal BFGS step + 22 -272.1846199192 2.53E-06 Normal BFGS step + 23 -272.1846199192 1.40E-06 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.068372305207399E-008 + 24 -272.1846199192 5.98E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.068372305207399E-008 + 25 -272.1846199191 1.83E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.068372305207399E-008 + 26 -272.1846199191 1.87E-07 Normal BFGS step + 27 -272.1846199192 3.31E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.068372305207399E-008 + 28 -272.1846199191 2.04E-08 Normal BFGS step + 29 -272.1846199192 6.14E-09 Convergence criterion met + --------------------------------------- + = 0.7691 + SCF time: CPU 3449.02 s wall 3458.57 s + SCF energy in the final basis set = -272.1846199192 + Total energy in the final basis set = -272.1846199192 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.578 -10.544 -10.508 -10.495 -10.495 -1.130 -0.905 + -0.835 -0.798 -0.684 -0.658 -0.552 -0.549 -0.535 -0.506 + -0.494 -0.487 -0.474 -0.458 -0.436 -0.430 -0.426 -0.327 + -0.277 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.013 0.014 0.019 0.024 + 0.030 0.034 0.050 0.053 0.065 0.066 0.077 0.083 + 0.092 0.101 0.112 0.119 0.122 0.125 0.127 0.132 + 0.134 0.141 0.148 0.154 0.161 0.165 0.172 0.183 + 0.191 0.206 0.216 0.219 0.222 0.244 0.248 0.270 + 0.287 0.290 0.299 0.304 0.312 0.326 0.334 0.336 + 0.355 0.373 0.398 0.415 0.437 0.458 0.459 0.470 + 0.497 0.515 0.519 0.533 0.538 0.551 0.558 0.564 + 0.571 0.578 0.580 0.587 0.610 0.616 0.620 0.626 + 0.641 0.649 0.670 0.681 0.689 0.692 0.705 0.720 + 0.750 0.766 0.776 0.793 0.828 0.835 0.867 0.881 + 0.902 0.908 0.931 0.957 1.001 1.022 1.031 1.054 + 1.061 1.073 1.074 1.089 1.100 1.120 1.131 1.145 + 1.149 1.173 1.179 1.187 1.210 1.215 1.232 1.269 + 1.271 1.276 1.301 1.308 1.313 1.320 1.335 1.344 + 1.352 1.367 1.378 1.405 1.414 1.435 1.444 1.463 + 1.469 1.475 1.502 1.521 1.526 1.533 1.550 1.563 + 1.576 1.602 1.603 1.615 1.664 1.681 1.703 1.808 + 1.833 1.921 2.120 2.254 2.347 2.408 2.424 2.474 + 2.485 2.513 2.544 2.564 2.570 2.577 2.668 2.671 + 2.687 2.704 2.777 2.785 2.797 2.838 2.859 2.888 + 2.899 2.910 2.934 2.939 2.971 2.983 3.002 3.025 + 3.052 3.075 3.108 3.114 3.143 3.161 3.169 3.187 + 3.211 3.222 3.239 3.254 3.274 3.285 3.320 3.331 + 3.351 3.366 3.376 3.406 3.421 3.437 3.459 3.475 + 3.490 3.539 3.543 3.561 3.571 3.590 3.607 3.618 + 3.676 3.690 3.715 3.731 3.743 3.776 3.818 3.841 + 3.871 3.876 3.893 3.916 3.928 3.955 3.971 3.985 + 4.014 4.020 4.040 4.063 4.115 4.120 4.141 4.149 + 4.166 4.180 4.190 4.224 4.246 4.253 4.282 4.289 + 4.334 4.357 4.368 4.394 4.418 4.429 4.447 4.475 + 4.491 4.530 4.538 4.556 4.586 4.608 4.656 4.760 + 4.798 5.018 5.054 5.102 5.154 5.224 5.281 5.354 + 5.377 5.405 5.455 5.506 5.565 5.593 5.607 5.620 + 5.640 5.645 5.680 6.134 6.350 6.858 6.889 6.963 + 7.268 7.385 7.616 23.965 24.145 24.161 24.262 24.418 + 49.919 + + Beta MOs + -- Occupied -- +-19.535 -10.580 -10.531 -10.508 -10.496 -10.494 -1.113 -0.897 + -0.832 -0.796 -0.670 -0.650 -0.546 -0.543 -0.518 -0.499 + -0.489 -0.481 -0.468 -0.454 -0.435 -0.430 -0.391 -0.319 + -- Virtual -- + -0.066 -0.032 -0.016 -0.015 -0.007 0.010 0.013 0.018 + 0.022 0.028 0.040 0.047 0.057 0.064 0.067 0.076 + 0.083 0.099 0.107 0.112 0.118 0.121 0.124 0.125 + 0.130 0.133 0.140 0.147 0.153 0.159 0.163 0.172 + 0.184 0.193 0.209 0.217 0.220 0.224 0.246 0.252 + 0.272 0.290 0.295 0.303 0.310 0.320 0.330 0.335 + 0.340 0.355 0.373 0.400 0.418 0.439 0.457 0.461 + 0.471 0.514 0.517 0.521 0.536 0.544 0.553 0.560 + 0.567 0.571 0.579 0.581 0.591 0.613 0.625 0.633 + 0.637 0.648 0.651 0.672 0.682 0.692 0.696 0.707 + 0.724 0.750 0.767 0.777 0.800 0.832 0.843 0.870 + 0.882 0.903 0.911 0.935 0.961 1.005 1.025 1.036 + 1.057 1.066 1.076 1.078 1.095 1.103 1.126 1.135 + 1.150 1.153 1.179 1.189 1.195 1.219 1.222 1.243 + 1.274 1.281 1.288 1.306 1.314 1.323 1.335 1.346 + 1.355 1.361 1.375 1.387 1.409 1.420 1.441 1.447 + 1.465 1.475 1.480 1.506 1.528 1.535 1.543 1.556 + 1.569 1.585 1.606 1.614 1.626 1.676 1.695 1.713 + 1.821 1.845 1.925 2.132 2.253 2.355 2.414 2.433 + 2.485 2.490 2.522 2.549 2.569 2.576 2.606 2.677 + 2.688 2.749 2.773 2.804 2.818 2.841 2.870 2.880 + 2.901 2.912 2.928 2.942 2.955 2.977 3.003 3.005 + 3.046 3.064 3.078 3.118 3.126 3.150 3.165 3.183 + 3.195 3.225 3.247 3.256 3.262 3.276 3.292 3.331 + 3.337 3.366 3.369 3.376 3.419 3.435 3.455 3.470 + 3.482 3.496 3.539 3.547 3.575 3.585 3.614 3.628 + 3.664 3.683 3.712 3.730 3.758 3.784 3.795 3.839 + 3.844 3.870 3.878 3.904 3.919 3.930 3.957 3.980 + 3.990 4.020 4.033 4.045 4.092 4.121 4.130 4.146 + 4.164 4.182 4.192 4.205 4.234 4.256 4.287 4.306 + 4.313 4.346 4.363 4.376 4.403 4.430 4.437 4.465 + 4.492 4.502 4.568 4.580 4.593 4.609 4.654 4.707 + 4.851 4.876 5.023 5.084 5.118 5.196 5.254 5.291 + 5.360 5.423 5.493 5.512 5.528 5.569 5.590 5.607 + 5.627 5.639 5.651 5.676 6.132 6.327 6.876 6.906 + 6.962 7.283 7.377 7.604 23.973 24.145 24.165 24.279 + 24.415 49.916 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.666600 -0.030365 + 2 C -0.124523 0.710806 + 3 C -0.612929 -0.026673 + 4 C -0.062406 -0.077778 + 5 C -0.590443 0.002908 + 6 O -0.304674 0.315032 + 7 H 0.208370 0.045775 + 8 H 0.227537 0.012031 + 9 H 0.194526 0.004170 + 10 H 0.279515 -0.036457 + 11 H 0.197899 0.008080 + 12 H 0.195853 0.033474 + 13 H 0.223936 0.005082 + 14 H 0.233836 0.023567 + 15 H 0.218391 0.004602 + 16 H 0.180720 0.000260 + 17 H 0.200992 0.005484 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0767 Y -2.8707 Z 0.4923 + Tot 3.5771 + Quadrupole Moments (Debye-Ang) + XX -39.6797 XY -4.4479 YY -43.6156 + XZ 1.3192 YZ 0.6755 ZZ -38.9512 + Octopole Moments (Debye-Ang^2) + XXX 1.2519 XXY -5.7103 XYY -6.3094 + YYY -2.7419 XXZ 1.0939 XYZ 1.2201 + YYZ -0.1740 XZZ 1.4146 YZZ 1.1101 + ZZZ -0.2424 + Hexadecapole Moments (Debye-Ang^3) + XXXX -566.7505 XXXY -4.7212 XXYY -165.6554 + XYYY -3.8411 YYYY -356.4093 XXXZ 10.8809 + XXYZ 1.5813 XYYZ 1.4752 YYYZ -0.9290 + XXZZ -112.5728 XYZZ 0.5740 YYZZ -75.5291 + XZZZ -3.2288 YZZZ 0.9338 ZZZZ -89.4561 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8723217 3.6082117 2.9938996 -1.7112251 -3.7071382 -6.4341959 + 2 2.4932948 0.7554011 -1.7813937 5.6578173 2.3254245 -13.9798095 + 3 0.0113661 1.2678035 -0.8601541 -4.1986263 0.5200017 4.6649910 + 7 8 9 10 11 12 + 1 3.7452154 0.4101608 -1.5988453 -1.2649029 1.0316419 3.7138039 + 2 1.1208455 0.9749205 3.4619907 -0.1894660 -0.7521902 -0.7426961 + 3 0.8763401 -3.7119558 1.0441971 4.8516502 -3.6897203 1.2289562 + 13 14 15 16 17 + 1 -1.1262604 1.2912480 -0.9858452 1.0406180 -3.8787081 + 2 -3.7942584 -0.2709012 0.6925410 3.5972402 0.4312397 + 3 0.8882179 -4.4696731 3.9304045 -0.7880791 -1.5657197 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0034222 0.0077195 -0.0036513 -0.0183998 0.0053589 0.0105334 + 2 -0.0019016 0.0005845 0.0016378 -0.0222945 -0.0003942 0.0212396 + 3 -0.0010658 0.0017583 -0.0004543 0.0072049 0.0013941 -0.0087044 + 7 8 9 10 11 12 + 1 0.0009155 -0.0003288 -0.0010143 -0.0023661 -0.0001635 0.0005597 + 2 -0.0006980 -0.0005202 0.0007001 -0.0000138 0.0006729 0.0007052 + 3 0.0005466 -0.0013772 0.0007021 0.0008735 -0.0012734 0.0006982 + 13 14 15 16 17 + 1 -0.0012706 0.0049096 0.0001652 0.0008694 -0.0004148 + 2 -0.0010917 0.0002515 -0.0006381 0.0026385 -0.0008780 + 3 0.0004082 -0.0002586 0.0010913 -0.0008226 -0.0007209 + Max gradient component = 2.229E-02 + RMS gradient = 5.784E-03 + Gradient time: CPU 127.81 s wall 127.72 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.4261068951 -1.4081232664 0.0943692303 + 2 C -0.9280405342 -0.0774517388 -0.3977808774 + 3 C -1.6581229433 1.1495214308 0.0708743946 + 4 C 1.0723857964 0.2542367930 0.3699158311 + 5 C 1.8276855187 -0.9855467983 -0.0818589192 + 6 O 1.3516774801 1.3711351537 -0.1231572084 + 7 H -2.4657167232 -1.5613982176 -0.2370431614 + 8 H -1.4366654153 -1.4550012388 1.1909203713 + 9 H -0.8390287974 -2.2483985793 -0.2864857325 + 10 H -0.5919893714 -0.0494226824 -1.4342198633 + 11 H -1.7802337489 1.1510296471 1.1613971969 + 12 H -2.6678931507 1.1806678007 -0.3674580730 + 13 H -1.1279641695 2.0593109862 -0.2203085581 + 14 H 0.6605837834 0.2070692092 1.3992482597 + 15 H 1.9710649209 -0.9724893608 -1.1662120599 + 16 H 1.3210007972 -1.9045708652 0.2190106823 + 17 H 2.8166163791 -0.9716964506 0.3932906492 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.184619919 + + + Attempting to Generate Delocalized Internal Coordinates + GETINT wrote B to file, NVib is 45 + calling HSSCONV + HCONV 3*NATOMS: 51 + wrote HINT to file + writing hessian + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003639 0.008145 0.008821 0.010630 0.026688 0.029899 + 0.036667 0.038915 0.044141 0.052154 0.054808 0.057993 + 0.059147 0.059682 0.062347 0.063163 0.072244 0.080135 + 0.094830 0.099567 0.111855 0.114685 0.125159 0.144335 + 0.147382 0.154135 0.160000 0.160000 0.160000 0.182444 + 0.296287 0.307350 0.320952 0.326367 0.334762 0.335448 + 0.337530 0.338770 0.339485 0.339781 0.339888 0.343693 + 0.345245 0.348221 0.823446 +**WARNING** Hessian does not have the Desired Local Structure + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00377409 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00255847 + Calculated Step too Large. Step scaled by 0.056749 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.013542 0.000300 NO + Displacement 0.093302 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.403310 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.4136848266 -1.4097528412 0.0656284204 + 2 C -0.9326585421 -0.0653575955 -0.4068962674 + 3 C -1.6654405416 1.1446312092 0.0991468730 + 4 C 1.0817416615 0.2720383737 0.3377219845 + 5 C 1.8180776658 -1.0003534713 -0.0524265006 + 6 O 1.3753245723 1.3567854682 -0.2131589254 + 7 H -2.4527586812 -1.5715575151 -0.2636784985 + 8 H -1.4181596299 -1.4732596584 1.1615030227 + 9 H -0.8151473736 -2.2345610930 -0.3290864105 + 10 H -0.6120501455 -0.0115702111 -1.4473434011 + 11 H -1.7706699612 1.1212854496 1.1912890069 + 12 H -2.6820743757 1.1761613251 -0.3231732154 + 13 H -1.1472241193 2.0650892154 -0.1802986900 + 14 H 0.6703511295 0.2853366584 1.3684167328 + 15 H 1.9716175276 -1.0354897343 -1.1349897429 + 16 H 1.2893937449 -1.8951890163 0.2799814419 + 17 H 2.8026148222 -0.9853647407 0.4318663315 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 243.3450286096 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000073 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9117 shell pairs + There are 47219 function pairs ( 56812 Cartesian) + Smallest overlap matrix eigenvalue = 2.44E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 49 + Numerical integral = 48.987791467447 + Relative error = -0.0249153726 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1780238567 8.71E-04 Done DIIS. Switching to GDM + 2 -272.1843346880 2.83E-03 Normal BFGS step + 3 -272.1844468955 4.05E-03 Normal BFGS step + 4 -272.1845051080 2.30E-03 Normal BFGS step + 5 -272.1845146588 5.95E-04 Normal BFGS step + 6 -272.1845180916 1.14E-04 Normal BFGS step + 7 -272.1845183769 1.02E-04 Normal BFGS step + 8 -272.1845184373 6.67E-05 Normal BFGS step + 9 -272.1845184551 2.06E-05 Normal BFGS step + 10 -272.1845184582 8.59E-06 Normal BFGS step + 11 -272.1845184590 5.77E-06 Normal BFGS step + 12 -272.1845184592 1.11E-06 Normal BFGS step + 13 -272.1845184592 6.10E-07 Normal BFGS step + 14 -272.1845184592 8.61E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.784077510198379E-009 + 15 -272.1845184592 3.49E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.784077510198379E-009 + 16 -272.1845184591 2.72E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.784077510198379E-009 + 17 -272.1845184589 1.82E-08 Normal BFGS step + 18 -272.1845184593 1.11E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.784077510198379E-009 + 19 -272.1845184589 3.95E-09 Convergence criterion met + --------------------------------------- + = 0.7690 + SCF time: CPU 2255.72 s wall 2261.45 s + SCF energy in the final basis set = -272.1845184589 + Total energy in the final basis set = -272.1845184589 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.578 -10.544 -10.508 -10.496 -10.495 -1.130 -0.905 + -0.835 -0.798 -0.684 -0.658 -0.552 -0.549 -0.535 -0.506 + -0.494 -0.487 -0.475 -0.457 -0.437 -0.431 -0.425 -0.327 + -0.277 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.013 0.014 0.019 0.024 + 0.031 0.034 0.050 0.053 0.065 0.066 0.076 0.084 + 0.093 0.101 0.111 0.118 0.122 0.125 0.127 0.132 + 0.135 0.141 0.148 0.152 0.161 0.165 0.171 0.183 + 0.191 0.207 0.216 0.219 0.220 0.243 0.250 0.270 + 0.288 0.289 0.298 0.305 0.312 0.325 0.334 0.335 + 0.357 0.373 0.400 0.413 0.435 0.458 0.461 0.470 + 0.496 0.514 0.520 0.533 0.537 0.550 0.558 0.563 + 0.571 0.578 0.580 0.587 0.607 0.616 0.619 0.625 + 0.640 0.648 0.670 0.681 0.690 0.696 0.705 0.723 + 0.748 0.764 0.774 0.796 0.828 0.836 0.867 0.880 + 0.895 0.908 0.927 0.958 0.999 1.025 1.037 1.054 + 1.062 1.073 1.079 1.091 1.101 1.116 1.130 1.144 + 1.153 1.171 1.177 1.187 1.214 1.216 1.232 1.265 + 1.273 1.277 1.301 1.305 1.316 1.321 1.335 1.346 + 1.353 1.367 1.378 1.403 1.412 1.434 1.445 1.462 + 1.470 1.474 1.498 1.521 1.524 1.531 1.550 1.563 + 1.579 1.601 1.605 1.616 1.666 1.682 1.700 1.807 + 1.836 1.919 2.120 2.256 2.349 2.405 2.425 2.471 + 2.485 2.515 2.541 2.563 2.573 2.582 2.668 2.671 + 2.687 2.704 2.777 2.781 2.801 2.838 2.858 2.891 + 2.898 2.911 2.936 2.939 2.969 2.982 3.000 3.027 + 3.050 3.074 3.108 3.115 3.140 3.160 3.165 3.188 + 3.207 3.219 3.239 3.258 3.274 3.286 3.319 3.326 + 3.352 3.369 3.378 3.400 3.418 3.436 3.459 3.478 + 3.489 3.539 3.544 3.562 3.567 3.589 3.607 3.622 + 3.669 3.694 3.717 3.729 3.744 3.781 3.817 3.837 + 3.869 3.876 3.891 3.918 3.925 3.956 3.970 3.987 + 4.012 4.018 4.040 4.063 4.111 4.118 4.137 4.150 + 4.168 4.180 4.188 4.223 4.244 4.247 4.283 4.290 + 4.334 4.357 4.372 4.398 4.417 4.432 4.451 4.474 + 4.498 4.531 4.537 4.555 4.589 4.609 4.655 4.761 + 4.799 5.018 5.055 5.101 5.155 5.223 5.281 5.354 + 5.377 5.405 5.454 5.505 5.563 5.593 5.607 5.619 + 5.643 5.646 5.682 6.136 6.352 6.856 6.890 6.964 + 7.268 7.384 7.616 23.965 24.147 24.161 24.262 24.420 + 49.920 + + Beta MOs + -- Occupied -- +-19.535 -10.580 -10.531 -10.508 -10.497 -10.494 -1.114 -0.897 + -0.832 -0.797 -0.670 -0.650 -0.546 -0.543 -0.519 -0.499 + -0.489 -0.481 -0.468 -0.453 -0.435 -0.431 -0.391 -0.319 + -- Virtual -- + -0.066 -0.032 -0.016 -0.015 -0.006 0.010 0.013 0.018 + 0.022 0.028 0.040 0.047 0.058 0.063 0.067 0.075 + 0.084 0.098 0.106 0.112 0.117 0.121 0.124 0.126 + 0.130 0.133 0.140 0.147 0.151 0.159 0.163 0.172 + 0.184 0.193 0.209 0.217 0.220 0.222 0.245 0.253 + 0.272 0.289 0.296 0.302 0.312 0.320 0.330 0.335 + 0.339 0.357 0.373 0.402 0.416 0.437 0.457 0.462 + 0.471 0.512 0.518 0.522 0.536 0.543 0.553 0.560 + 0.567 0.572 0.580 0.582 0.591 0.610 0.625 0.633 + 0.637 0.647 0.650 0.671 0.684 0.693 0.699 0.707 + 0.726 0.749 0.766 0.775 0.803 0.833 0.843 0.870 + 0.881 0.897 0.911 0.932 0.962 1.003 1.027 1.043 + 1.058 1.067 1.077 1.082 1.099 1.103 1.121 1.135 + 1.149 1.158 1.178 1.187 1.193 1.220 1.226 1.242 + 1.273 1.280 1.288 1.305 1.314 1.327 1.335 1.346 + 1.355 1.363 1.375 1.386 1.406 1.419 1.441 1.449 + 1.465 1.475 1.478 1.504 1.528 1.532 1.542 1.555 + 1.567 1.589 1.607 1.615 1.628 1.679 1.695 1.710 + 1.820 1.848 1.923 2.131 2.254 2.357 2.412 2.434 + 2.482 2.490 2.524 2.548 2.568 2.580 2.608 2.676 + 2.689 2.749 2.773 2.803 2.818 2.846 2.869 2.881 + 2.903 2.910 2.932 2.940 2.957 2.974 3.000 3.005 + 3.049 3.061 3.077 3.118 3.127 3.148 3.164 3.178 + 3.198 3.219 3.246 3.253 3.267 3.275 3.294 3.326 + 3.336 3.367 3.371 3.377 3.415 3.433 3.461 3.469 + 3.482 3.494 3.542 3.545 3.574 3.585 3.615 3.629 + 3.662 3.681 3.712 3.732 3.757 3.788 3.797 3.837 + 3.841 3.867 3.878 3.904 3.922 3.923 3.957 3.982 + 3.990 4.018 4.035 4.044 4.092 4.118 4.128 4.144 + 4.165 4.184 4.192 4.202 4.232 4.253 4.277 4.309 + 4.315 4.346 4.363 4.379 4.408 4.429 4.441 4.473 + 4.491 4.506 4.568 4.581 4.593 4.610 4.650 4.708 + 4.851 4.878 5.023 5.085 5.117 5.198 5.254 5.288 + 5.359 5.423 5.492 5.512 5.526 5.567 5.590 5.606 + 5.626 5.641 5.651 5.677 6.134 6.330 6.874 6.906 + 6.963 7.282 7.376 7.604 23.974 24.146 24.165 24.279 + 24.416 49.917 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.693939 -0.031542 + 2 C -0.106061 0.714341 + 3 C -0.613438 -0.026210 + 4 C -0.062133 -0.077058 + 5 C -0.593695 0.001768 + 6 O -0.304377 0.310735 + 7 H 0.208430 0.046106 + 8 H 0.233165 0.011808 + 9 H 0.197630 0.004545 + 10 H 0.284096 -0.036255 + 11 H 0.196525 0.008152 + 12 H 0.195323 0.034249 + 13 H 0.224856 0.005415 + 14 H 0.229332 0.023776 + 15 H 0.219952 0.004589 + 16 H 0.184537 0.000407 + 17 H 0.199797 0.005174 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.1142 Y -2.8189 Z 0.6477 + Tot 3.5827 + Quadrupole Moments (Debye-Ang) + XX -39.7880 XY -4.4735 YY -43.5059 + XZ 1.6120 YZ 0.9968 ZZ -39.0635 + Octopole Moments (Debye-Ang^2) + XXX 0.5726 XXY -5.7966 XYY -6.3185 + YYY -2.3863 XXZ 1.9632 XYZ 1.6822 + YYZ 0.7290 XZZ 1.1530 YZZ 1.0136 + ZZZ 1.1945 + Hexadecapole Moments (Debye-Ang^3) + XXXX -567.7812 XXXY -4.8178 XXYY -165.7273 + XYYY -3.3908 YYYY -356.9018 XXXZ 12.8340 + XXYZ 2.5650 XYYZ 2.3537 YYYZ 0.7404 + XXZZ -113.0568 XYZZ 0.4928 YYZZ -75.3950 + XZZZ -1.7282 YZZZ 2.0354 ZZZZ -89.8757 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9679146 3.4916889 2.9823683 -1.6694471 -3.7066540 -6.5337268 + 2 2.4793625 0.8555966 -1.8498545 5.5017273 2.3418056 -13.6961524 + 3 0.0407495 1.1609214 -0.8878589 -4.4660482 0.3827367 5.4492837 + 7 8 9 10 11 12 + 1 3.7511072 0.3640857 -1.6685791 -1.1795707 0.9724925 3.7352541 + 2 1.1522147 1.0292140 3.4058139 -0.3182988 -0.6695963 -0.7294103 + 3 0.8887064 -3.6864136 1.0783180 4.8904056 -3.6956973 1.1554677 + 13 14 15 16 17 + 1 -1.0815926 1.2898548 -1.0031229 1.1480349 -3.8601081 + 2 -3.8041624 -0.5519785 0.8832216 3.5404146 0.4300826 + 3 0.7912048 -4.4625532 3.8961427 -0.9119558 -1.6234097 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0036319 0.0084071 -0.0039120 -0.0195825 0.0056627 0.0110471 + 2 -0.0024404 0.0011855 0.0014517 -0.0212548 -0.0008063 0.0200264 + 3 -0.0012308 0.0018689 -0.0005225 0.0082244 0.0015175 -0.0097938 + 7 8 9 10 11 12 + 1 0.0008061 -0.0002989 -0.0008362 -0.0023574 -0.0000358 0.0004806 + 2 -0.0007001 -0.0004938 0.0011317 0.0001523 0.0007108 0.0004908 + 3 0.0005852 -0.0013883 0.0010508 0.0006935 -0.0011774 0.0006867 + 13 14 15 16 17 + 1 -0.0012049 0.0048721 0.0001853 0.0007262 -0.0003276 + 2 -0.0012045 0.0004648 -0.0006427 0.0028499 -0.0009212 + 3 0.0005146 -0.0001101 0.0010786 -0.0012531 -0.0007440 + Max gradient component = 2.125E-02 + RMS gradient = 5.819E-03 + Gradient time: CPU 127.63 s wall 127.73 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.000053 Powell + 0.999947 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.4136848266 -1.4097528412 0.0656284204 + 2 C -0.9326585421 -0.0653575955 -0.4068962674 + 3 C -1.6654405416 1.1446312092 0.0991468730 + 4 C 1.0817416615 0.2720383737 0.3377219845 + 5 C 1.8180776658 -1.0003534713 -0.0524265006 + 6 O 1.3753245723 1.3567854682 -0.2131589254 + 7 H -2.4527586812 -1.5715575151 -0.2636784985 + 8 H -1.4181596299 -1.4732596584 1.1615030227 + 9 H -0.8151473736 -2.2345610930 -0.3290864105 + 10 H -0.6120501455 -0.0115702111 -1.4473434011 + 11 H -1.7706699612 1.1212854496 1.1912890069 + 12 H -2.6820743757 1.1761613251 -0.3231732154 + 13 H -1.1472241193 2.0650892154 -0.1802986900 + 14 H 0.6703511295 0.2853366584 1.3684167328 + 15 H 1.9716175276 -1.0354897343 -1.1349897429 + 16 H 1.2893937449 -1.8951890163 0.2799814419 + 17 H 2.8026148222 -0.9853647407 0.4318663315 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.184518459 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.816882 Powell + 0.183118 Murtagh-Sargent + + 44 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.000535 0.008149 0.008826 0.010629 0.026689 0.029899 + 0.036662 0.038856 0.043993 0.052153 0.054792 0.057986 + 0.059147 0.059679 0.062342 0.063147 0.072235 0.080133 + 0.094805 0.099463 0.111854 0.114684 0.125141 0.144253 + 0.146953 0.154039 0.159977 0.160000 0.182314 0.296180 + 0.307095 0.320947 0.326366 0.334761 0.335447 0.337496 + 0.338683 0.339481 0.339781 0.339888 0.343693 0.345224 + 0.348212 0.822826 +**WARNING** Hessian does not have the Desired Local Structure + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00067144 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00264787 + Calculated Step too Large. Step scaled by 0.134492 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.013404 0.000300 NO + Displacement 0.097568 0.001200 NO + Energy change 0.000101 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.394812 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3986401754 -1.4129239308 0.0378264126 + 2 C -0.9380359219 -0.0559820536 -0.4167654814 + 3 C -1.6672769613 1.1391315782 0.1267196875 + 4 C 1.0910195150 0.2902649261 0.3070432226 + 5 C 1.8031497413 -1.0118170632 -0.0232461947 + 6 O 1.3891758004 1.3405737282 -0.2991921136 + 7 H -2.4373537950 -1.5843302472 -0.2880804805 + 8 H -1.3946857961 -1.4920100201 1.1331042639 + 9 H -0.7880834972 -2.2210272053 -0.3729420396 + 10 H -0.6301978352 0.0222124447 -1.4596007420 + 11 H -1.7589904626 1.0894053770 1.2194591360 + 12 H -2.6892109057 1.1778165892 -0.2822287990 + 13 H -1.1550737727 2.0678309653 -0.1386452375 + 14 H 0.6743841753 0.3598403120 1.3337067627 + 15 H 1.9616991375 -1.0943583980 -1.1027427544 + 16 H 1.2526660728 -1.8804568411 0.3428709271 + 17 H 2.7847076077 -0.9952983389 0.4672155923 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 243.4222744912 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000073 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9123 shell pairs + There are 47273 function pairs ( 56872 Cartesian) + Smallest overlap matrix eigenvalue = 2.40E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 49 + Numerical integral = 48.986252261312 + Relative error = -0.0280566096 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1774581043 8.54E-04 Done DIIS. Switching to GDM + 2 -272.1845494907 4.35E-03 Normal BFGS step + 3 -272.1846542474 4.57E-03 Normal BFGS step + 4 -272.1847330285 2.33E-03 Normal BFGS step + 5 -272.1847426037 5.50E-04 Normal BFGS step + 6 -272.1847465336 2.67E-04 Normal BFGS step + 7 -272.1847469956 2.07E-04 Normal BFGS step + 8 -272.1847471842 1.07E-04 Normal BFGS step + 9 -272.1847472258 1.96E-05 Normal BFGS step + 10 -272.1847472307 1.29E-05 Normal BFGS step + 11 -272.1847472322 4.43E-06 Normal BFGS step + 12 -272.1847472325 1.34E-06 Normal BFGS step + 13 -272.1847472325 6.51E-07 Normal BFGS step + 14 -272.1847472325 4.60E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.075438390065521E-009 + 15 -272.1847472325 3.41E-07 Normal BFGS step + 16 -272.1847472325 1.67E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.075438390065521E-009 + 17 -272.1847472324 3.80E-08 Normal BFGS step + 18 -272.1847472326 7.87E-09 Convergence criterion met + --------------------------------------- + = 0.7685 + SCF time: CPU 2145.76 s wall 2150.76 s + SCF energy in the final basis set = -272.1847472326 + Total energy in the final basis set = -272.1847472326 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.543 -10.578 -10.543 -10.508 -10.497 -10.495 -1.132 -0.905 + -0.835 -0.798 -0.684 -0.658 -0.553 -0.550 -0.535 -0.507 + -0.494 -0.487 -0.476 -0.457 -0.438 -0.432 -0.425 -0.327 + -0.275 + -- Virtual -- + -0.028 -0.013 -0.012 -0.004 0.012 0.014 0.020 0.023 + 0.031 0.034 0.050 0.053 0.065 0.066 0.076 0.084 + 0.093 0.101 0.110 0.118 0.122 0.126 0.127 0.131 + 0.135 0.141 0.148 0.151 0.161 0.165 0.171 0.184 + 0.191 0.208 0.217 0.219 0.220 0.242 0.251 0.271 + 0.287 0.290 0.297 0.306 0.312 0.324 0.335 0.335 + 0.359 0.373 0.402 0.412 0.432 0.457 0.462 0.470 + 0.495 0.515 0.521 0.534 0.535 0.548 0.558 0.563 + 0.572 0.577 0.581 0.589 0.606 0.616 0.620 0.625 + 0.639 0.647 0.669 0.680 0.692 0.698 0.705 0.726 + 0.748 0.761 0.774 0.799 0.827 0.836 0.865 0.878 + 0.889 0.910 0.924 0.959 0.997 1.029 1.041 1.054 + 1.065 1.073 1.085 1.093 1.103 1.113 1.130 1.143 + 1.161 1.167 1.177 1.187 1.214 1.224 1.233 1.261 + 1.273 1.279 1.299 1.303 1.318 1.322 1.335 1.349 + 1.356 1.367 1.379 1.402 1.413 1.435 1.445 1.461 + 1.468 1.473 1.495 1.520 1.522 1.531 1.550 1.562 + 1.582 1.599 1.607 1.618 1.669 1.681 1.696 1.807 + 1.839 1.921 2.118 2.260 2.351 2.402 2.427 2.468 + 2.484 2.520 2.538 2.562 2.578 2.588 2.662 2.672 + 2.692 2.706 2.778 2.780 2.805 2.839 2.856 2.891 + 2.899 2.912 2.938 2.941 2.968 2.983 3.000 3.027 + 3.051 3.073 3.108 3.115 3.137 3.157 3.160 3.189 + 3.203 3.217 3.239 3.258 3.272 3.289 3.315 3.326 + 3.351 3.373 3.377 3.395 3.414 3.433 3.457 3.484 + 3.492 3.538 3.545 3.567 3.567 3.588 3.609 3.628 + 3.663 3.697 3.719 3.726 3.746 3.786 3.817 3.833 + 3.866 3.876 3.887 3.916 3.926 3.957 3.969 3.988 + 4.007 4.018 4.041 4.065 4.109 4.116 4.132 4.150 + 4.171 4.181 4.186 4.220 4.237 4.249 4.283 4.292 + 4.336 4.357 4.376 4.401 4.416 4.437 4.452 4.473 + 4.505 4.533 4.536 4.555 4.595 4.610 4.656 4.763 + 4.805 5.016 5.057 5.099 5.157 5.224 5.283 5.358 + 5.380 5.407 5.452 5.504 5.561 5.592 5.606 5.618 + 5.642 5.648 5.686 6.144 6.365 6.856 6.892 6.970 + 7.266 7.384 7.617 23.967 24.147 24.161 24.262 24.425 + 49.923 + + Beta MOs + -- Occupied -- +-19.535 -10.580 -10.529 -10.508 -10.497 -10.495 -1.115 -0.897 + -0.832 -0.797 -0.669 -0.650 -0.546 -0.543 -0.519 -0.499 + -0.489 -0.481 -0.469 -0.453 -0.435 -0.431 -0.392 -0.319 + -- Virtual -- + -0.064 -0.032 -0.016 -0.015 -0.006 0.010 0.013 0.018 + 0.021 0.029 0.040 0.047 0.058 0.063 0.066 0.075 + 0.084 0.098 0.105 0.112 0.117 0.121 0.124 0.126 + 0.130 0.133 0.140 0.148 0.149 0.159 0.163 0.171 + 0.185 0.193 0.209 0.218 0.220 0.221 0.245 0.254 + 0.272 0.287 0.296 0.302 0.313 0.320 0.330 0.336 + 0.339 0.360 0.373 0.405 0.415 0.434 0.457 0.463 + 0.471 0.511 0.520 0.522 0.536 0.542 0.551 0.560 + 0.566 0.573 0.581 0.583 0.591 0.608 0.624 0.635 + 0.637 0.646 0.649 0.669 0.685 0.694 0.701 0.707 + 0.730 0.748 0.763 0.775 0.806 0.834 0.841 0.868 + 0.880 0.891 0.912 0.929 0.964 1.001 1.031 1.047 + 1.059 1.069 1.076 1.088 1.099 1.105 1.118 1.136 + 1.148 1.165 1.176 1.187 1.193 1.219 1.235 1.242 + 1.269 1.280 1.288 1.302 1.314 1.329 1.335 1.346 + 1.356 1.365 1.376 1.387 1.404 1.421 1.442 1.450 + 1.464 1.473 1.478 1.502 1.527 1.530 1.542 1.556 + 1.566 1.592 1.606 1.616 1.630 1.682 1.694 1.706 + 1.819 1.851 1.924 2.129 2.259 2.359 2.408 2.437 + 2.479 2.489 2.528 2.546 2.568 2.585 2.612 2.671 + 2.694 2.749 2.775 2.804 2.817 2.852 2.868 2.883 + 2.905 2.909 2.937 2.938 2.960 2.972 3.000 3.005 + 3.048 3.062 3.077 3.117 3.129 3.145 3.162 3.174 + 3.200 3.214 3.242 3.252 3.268 3.273 3.296 3.320 + 3.336 3.364 3.374 3.377 3.410 3.432 3.462 3.470 + 3.486 3.495 3.541 3.548 3.575 3.587 3.617 3.631 + 3.659 3.681 3.711 3.735 3.757 3.791 3.798 3.835 + 3.840 3.863 3.877 3.903 3.918 3.926 3.956 3.983 + 3.991 4.014 4.037 4.046 4.092 4.115 4.126 4.140 + 4.163 4.186 4.193 4.200 4.228 4.251 4.273 4.312 + 4.317 4.347 4.364 4.383 4.412 4.427 4.447 4.479 + 4.489 4.510 4.567 4.587 4.593 4.613 4.647 4.711 + 4.853 4.885 5.021 5.085 5.115 5.200 5.256 5.288 + 5.362 5.425 5.492 5.514 5.525 5.565 5.589 5.605 + 5.626 5.643 5.650 5.680 6.141 6.343 6.874 6.909 + 6.967 7.280 7.377 7.605 23.975 24.147 24.165 24.280 + 24.422 49.921 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.726634 -0.033465 + 2 C -0.083121 0.724203 + 3 C -0.615616 -0.026515 + 4 C -0.059902 -0.074345 + 5 C -0.597181 0.000304 + 6 O -0.304791 0.299892 + 7 H 0.208310 0.046743 + 8 H 0.239257 0.011883 + 9 H 0.201925 0.005146 + 10 H 0.287008 -0.036739 + 11 H 0.195326 0.008161 + 12 H 0.194946 0.035186 + 13 H 0.226465 0.006056 + 14 H 0.222986 0.023092 + 15 H 0.222654 0.004676 + 16 H 0.189493 0.000669 + 17 H 0.198875 0.005054 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.1155 Y -2.7654 Z 0.7968 + Tot 3.5718 + Quadrupole Moments (Debye-Ang) + XX -39.8794 XY -4.4634 YY -43.3820 + XZ 1.8862 YZ 1.2911 ZZ -39.2165 + Octopole Moments (Debye-Ang^2) + XXX 0.2080 XXY -5.7558 XYY -6.1775 + YYY -1.9414 XXZ 2.8169 XYZ 2.1119 + YYZ 1.5694 XZZ 0.8886 YZZ 0.8680 + ZZZ 2.5734 + Hexadecapole Moments (Debye-Ang^3) + XXXX -565.8876 XXXY -4.8905 XXYY -165.1502 + XYYY -3.0653 YYYY -357.1768 XXXZ 14.6757 + XXYZ 3.4700 XYYZ 3.1840 YYYZ 2.3623 + XXZZ -113.2605 XYZZ 0.3064 YYZZ -75.4209 + XZZZ -0.2609 YZZZ 3.0331 ZZZZ -91.2228 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.0573722 3.4009799 2.9931985 -1.7603420 -3.7014869 -6.5479162 + 2 2.4979726 0.9523173 -1.9210902 5.3554951 2.3745206 -13.4406616 + 3 0.0795893 1.0221527 -0.8869362 -4.7686673 0.2298608 6.2370707 + 7 8 9 10 11 12 + 1 3.7615227 0.3021211 -1.7435117 -1.1124726 0.9176193 3.7515142 + 2 1.1822598 1.0770536 3.3373078 -0.4354108 -0.5824476 -0.7388061 + 3 0.9051220 -3.6619907 1.1139125 4.9186190 -3.7016180 1.0968509 + 13 14 15 16 17 + 1 -1.0621889 1.3251797 -0.9927505 1.2578200 -3.8466588 + 2 -3.8061912 -0.8124547 1.0657316 3.4723613 0.4220425 + 3 0.6869167 -4.4146640 3.8602045 -1.0384014 -1.6780216 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0035446 0.0092604 -0.0037815 -0.0191490 0.0054090 0.0101482 + 2 -0.0026430 0.0015126 0.0012636 -0.0198564 -0.0010078 0.0182699 + 3 -0.0012169 0.0021233 -0.0003821 0.0086110 0.0014921 -0.0104341 + 7 8 9 10 11 12 + 1 0.0007523 -0.0002705 -0.0003670 -0.0022347 0.0000031 0.0004766 + 2 -0.0005294 -0.0003617 0.0012881 0.0002705 0.0006775 0.0002895 + 3 0.0005153 -0.0011913 0.0011099 0.0005174 -0.0009813 0.0006419 + 13 14 15 16 17 + 1 -0.0010607 0.0042943 0.0001470 0.0002743 -0.0003574 + 2 -0.0010568 0.0006765 -0.0004902 0.0024787 -0.0007818 + 3 0.0004426 -0.0001159 0.0009389 -0.0014225 -0.0006483 + Max gradient component = 1.986E-02 + RMS gradient = 5.580E-03 + Gradient time: CPU 127.25 s wall 127.02 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.981905 Powell + 0.018095 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3986401754 -1.4129239308 0.0378264126 + 2 C -0.9380359219 -0.0559820536 -0.4167654814 + 3 C -1.6672769613 1.1391315782 0.1267196875 + 4 C 1.0910195150 0.2902649261 0.3070432226 + 5 C 1.8031497413 -1.0118170632 -0.0232461947 + 6 O 1.3891758004 1.3405737282 -0.2991921136 + 7 H -2.4373537950 -1.5843302472 -0.2880804805 + 8 H -1.3946857961 -1.4920100201 1.1331042639 + 9 H -0.7880834972 -2.2210272053 -0.3729420396 + 10 H -0.6301978352 0.0222124447 -1.4596007420 + 11 H -1.7589904626 1.0894053770 1.2194591360 + 12 H -2.6892109057 1.1778165892 -0.2822287990 + 13 H -1.1550737727 2.0678309653 -0.1386452375 + 14 H 0.6743841753 0.3598403120 1.3337067627 + 15 H 1.9616991375 -1.0943583980 -1.1027427544 + 16 H 1.2526660728 -1.8804568411 0.3428709271 + 17 H 2.7847076077 -0.9952983389 0.4672155923 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.184747233 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.999433 Powell + 0.000567 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.000037 0.008144 0.008830 0.010622 0.026870 0.029880 + 0.036746 0.038824 0.043899 0.052156 0.054792 0.057986 + 0.059155 0.059680 0.062341 0.063294 0.072267 0.080143 + 0.094806 0.099531 0.111856 0.114687 0.125140 0.144248 + 0.146937 0.154036 0.159981 0.159999 0.160000 0.182303 + 0.296178 0.307085 0.320943 0.326365 0.334761 0.335446 + 0.337495 0.338682 0.339481 0.339781 0.339887 0.343693 + 0.345224 0.348212 0.822599 +**WARNING** Magnitude of eigenvalue 1 too small. Replaced by 0.000100 +**WARNING** Hessian does not have the Desired Local Structure + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00011518 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00221909 + Calculated Step too Large. Step scaled by 0.108642 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.012641 0.000300 NO + Displacement 0.097986 0.001200 NO + Energy change -0.000229 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.390850 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3867592900 -1.4166969440 0.0097972433 + 2 C -0.9491429984 -0.0474909970 -0.4274526610 + 3 C -1.6721891661 1.1333880122 0.1527012188 + 4 C 1.1070644510 0.3088562548 0.2774670516 + 5 C 1.7906285612 -1.0208187797 0.0062455264 + 6 O 1.4114121615 1.3223816302 -0.3792339114 + 7 H -2.4250037448 -1.6012333184 -0.3108996866 + 8 H -1.3721912468 -1.5113806161 1.1040585163 + 9 H -0.7628602987 -2.2059081588 -0.4180105178 + 10 H -0.6540283091 0.0540934805 -1.4718383724 + 11 H -1.7522143781 1.0569404386 1.2449749834 + 12 H -2.6986584907 1.1831875555 -0.2439452703 + 13 H -1.1626815015 2.0685349384 -0.0969933493 + 14 H 0.6888183868 0.4315779069 1.2987519939 + 15 H 1.9500356223 -1.1519337268 -1.0684540586 + 16 H 1.2163261194 -1.8585918687 0.4072124998 + 17 H 2.7706970489 -1.0060339849 0.5001209560 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 243.2074821589 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000072 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9113 shell pairs + There are 47225 function pairs ( 56814 Cartesian) + Smallest overlap matrix eigenvalue = 2.39E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 49 + Numerical integral = 48.987872624040 + Relative error = -0.0247497469 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1767760821 8.46E-04 Done DIIS. Switching to GDM + 2 -272.1847579228 6.36E-03 Normal BFGS step + 3 -272.1848446517 5.47E-03 Normal BFGS step + 4 -272.1849677552 2.21E-03 Normal BFGS step + 5 -272.1849776113 6.08E-04 Normal BFGS step + 6 -272.1849823608 4.68E-04 Normal BFGS step + 7 -272.1849835641 2.42E-04 Normal BFGS step + 8 -272.1849839501 4.99E-05 Normal BFGS step + 9 -272.1849839839 3.90E-05 Normal BFGS step + 10 -272.1849839927 1.21E-05 Normal BFGS step + 11 -272.1849839944 8.03E-06 Normal BFGS step + 12 -272.1849839947 4.64E-06 Normal BFGS step + 13 -272.1849839948 2.84E-06 Normal BFGS step + 14 -272.1849839948 8.35E-07 Normal BFGS step + 15 -272.1849839948 1.58E-07 Normal BFGS step + 16 -272.1849839948 6.06E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.291384825463648E-009 + 17 -272.1849839948 1.79E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.291384825463648E-009 + 18 -272.1849839946 6.68E-09 Convergence criterion met + --------------------------------------- + = 0.7675 + SCF time: CPU 2153.25 s wall 2158.65 s + SCF energy in the final basis set = -272.1849839946 + Total energy in the final basis set = -272.1849839946 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.543 -10.579 -10.541 -10.507 -10.497 -10.495 -1.133 -0.905 + -0.836 -0.798 -0.682 -0.658 -0.553 -0.549 -0.536 -0.507 + -0.495 -0.488 -0.476 -0.456 -0.438 -0.432 -0.424 -0.327 + -0.274 + -- Virtual -- + -0.028 -0.013 -0.012 -0.004 0.012 0.014 0.020 0.023 + 0.031 0.034 0.050 0.053 0.065 0.066 0.075 0.084 + 0.093 0.101 0.110 0.118 0.122 0.126 0.127 0.130 + 0.135 0.142 0.148 0.150 0.160 0.164 0.171 0.184 + 0.191 0.207 0.217 0.218 0.221 0.241 0.253 0.271 + 0.287 0.291 0.296 0.308 0.313 0.323 0.335 0.336 + 0.362 0.372 0.405 0.412 0.430 0.457 0.463 0.471 + 0.494 0.515 0.520 0.533 0.534 0.547 0.558 0.562 + 0.571 0.577 0.584 0.592 0.604 0.615 0.620 0.625 + 0.638 0.646 0.667 0.679 0.693 0.698 0.705 0.729 + 0.747 0.759 0.775 0.801 0.825 0.836 0.862 0.875 + 0.885 0.913 0.921 0.960 0.995 1.032 1.043 1.053 + 1.066 1.075 1.088 1.091 1.102 1.115 1.131 1.142 + 1.162 1.168 1.178 1.189 1.213 1.229 1.236 1.254 + 1.273 1.281 1.295 1.299 1.319 1.324 1.335 1.354 + 1.359 1.366 1.381 1.400 1.416 1.435 1.445 1.460 + 1.465 1.474 1.493 1.516 1.521 1.530 1.552 1.561 + 1.584 1.596 1.610 1.617 1.671 1.679 1.690 1.806 + 1.840 1.921 2.118 2.263 2.353 2.399 2.429 2.464 + 2.483 2.522 2.536 2.562 2.582 2.592 2.657 2.673 + 2.695 2.706 2.780 2.780 2.810 2.839 2.853 2.890 + 2.898 2.913 2.938 2.945 2.966 2.982 3.000 3.023 + 3.057 3.073 3.104 3.114 3.131 3.152 3.155 3.187 + 3.201 3.213 3.238 3.255 3.268 3.291 3.311 3.327 + 3.347 3.372 3.376 3.392 3.409 3.429 3.453 3.490 + 3.495 3.537 3.542 3.569 3.572 3.584 3.611 3.629 + 3.657 3.699 3.715 3.725 3.746 3.786 3.817 3.830 + 3.862 3.877 3.884 3.914 3.928 3.956 3.967 3.988 + 4.002 4.019 4.042 4.068 4.103 4.114 4.125 4.149 + 4.172 4.180 4.187 4.214 4.232 4.250 4.282 4.296 + 4.336 4.357 4.378 4.403 4.416 4.439 4.453 4.473 + 4.511 4.533 4.535 4.555 4.599 4.610 4.657 4.764 + 4.811 5.015 5.058 5.096 5.157 5.224 5.285 5.361 + 5.382 5.409 5.450 5.504 5.561 5.591 5.605 5.617 + 5.639 5.651 5.690 6.154 6.380 6.855 6.892 6.977 + 7.263 7.382 7.617 23.969 24.148 24.160 24.263 24.431 + 49.926 + + Beta MOs + -- Occupied -- +-19.535 -10.581 -10.527 -10.508 -10.498 -10.495 -1.118 -0.896 + -0.833 -0.797 -0.668 -0.651 -0.547 -0.543 -0.520 -0.499 + -0.490 -0.481 -0.470 -0.453 -0.436 -0.432 -0.394 -0.320 + -- Virtual -- + -0.061 -0.032 -0.016 -0.015 -0.006 0.010 0.013 0.018 + 0.020 0.029 0.040 0.047 0.058 0.063 0.066 0.075 + 0.084 0.099 0.103 0.111 0.117 0.121 0.124 0.126 + 0.129 0.133 0.141 0.147 0.149 0.159 0.162 0.171 + 0.185 0.192 0.209 0.218 0.219 0.222 0.244 0.256 + 0.273 0.286 0.295 0.303 0.314 0.320 0.330 0.336 + 0.339 0.363 0.372 0.408 0.415 0.432 0.456 0.464 + 0.472 0.509 0.521 0.521 0.535 0.541 0.550 0.560 + 0.566 0.573 0.582 0.586 0.593 0.605 0.623 0.636 + 0.638 0.645 0.648 0.668 0.685 0.694 0.702 0.707 + 0.732 0.747 0.761 0.776 0.808 0.834 0.838 0.866 + 0.878 0.888 0.915 0.926 0.965 0.999 1.034 1.049 + 1.058 1.069 1.078 1.091 1.096 1.104 1.120 1.138 + 1.148 1.168 1.177 1.187 1.194 1.219 1.241 1.245 + 1.264 1.280 1.288 1.298 1.313 1.330 1.337 1.347 + 1.359 1.368 1.376 1.388 1.403 1.423 1.443 1.451 + 1.463 1.468 1.480 1.500 1.524 1.527 1.541 1.557 + 1.564 1.594 1.604 1.617 1.630 1.683 1.692 1.701 + 1.818 1.852 1.924 2.129 2.262 2.361 2.405 2.439 + 2.476 2.488 2.529 2.544 2.568 2.590 2.615 2.666 + 2.699 2.750 2.779 2.805 2.817 2.858 2.868 2.886 + 2.905 2.908 2.934 2.941 2.961 2.971 2.999 3.006 + 3.043 3.066 3.078 3.115 3.130 3.140 3.158 3.168 + 3.200 3.209 3.234 3.250 3.266 3.270 3.299 3.313 + 3.337 3.360 3.374 3.377 3.406 3.429 3.455 3.472 + 3.492 3.497 3.540 3.550 3.576 3.590 3.613 3.634 + 3.654 3.679 3.709 3.737 3.752 3.791 3.797 3.833 + 3.840 3.859 3.876 3.900 3.913 3.929 3.954 3.984 + 3.989 4.010 4.039 4.049 4.092 4.112 4.122 4.136 + 4.159 4.187 4.192 4.200 4.223 4.248 4.269 4.311 + 4.320 4.347 4.364 4.385 4.414 4.427 4.450 4.479 + 4.489 4.515 4.564 4.589 4.595 4.611 4.644 4.716 + 4.856 4.894 5.019 5.084 5.111 5.202 5.256 5.286 + 5.365 5.426 5.492 5.518 5.524 5.565 5.589 5.604 + 5.625 5.643 5.650 5.684 6.150 6.359 6.872 6.910 + 6.971 7.276 7.375 7.606 23.978 24.147 24.165 24.281 + 24.428 49.923 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.764204 -0.036379 + 2 C -0.052619 0.743662 + 3 C -0.619151 -0.027226 + 4 C -0.060860 -0.071879 + 5 C -0.601182 -0.001045 + 6 O -0.304654 0.279738 + 7 H 0.208042 0.047933 + 8 H 0.245255 0.012302 + 9 H 0.207318 0.005930 + 10 H 0.287386 -0.037544 + 11 H 0.194158 0.008207 + 12 H 0.194190 0.036851 + 13 H 0.227890 0.006916 + 14 H 0.218504 0.021860 + 15 H 0.226540 0.004787 + 16 H 0.195094 0.000993 + 17 H 0.198293 0.004893 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.1035 Y -2.7084 Z 0.9425 + Tot 3.5565 + Quadrupole Moments (Debye-Ang) + XX -39.9733 XY -4.4742 YY -43.2531 + XZ 2.1609 YZ 1.5501 ZZ -39.3889 + Octopole Moments (Debye-Ang^2) + XXX -0.1897 XXY -5.7769 XYY -6.0471 + YYY -1.4324 XXZ 3.6912 XYZ 2.5150 + YYZ 2.3316 XZZ 0.5803 YZZ 0.6883 + ZZZ 3.9293 + Hexadecapole Moments (Debye-Ang^3) + XXXX -566.7774 XXXY -5.5214 XXYY -164.9937 + XYYY -3.0637 YYYY -357.3566 XXXZ 16.3580 + XXYZ 4.2954 XYYZ 3.8901 YYYZ 3.8416 + XXZZ -114.1235 XYZZ -0.0146 YYZZ -75.5584 + XZZZ 1.0839 YZZZ 3.8904 ZZZZ -93.2441 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.1485082 3.2213547 3.0316143 -1.7318620 -3.6923187 -6.5753732 + 2 2.5300361 0.9920070 -1.9867955 5.2493219 2.3998208 -13.1862223 + 3 0.1597613 0.7992244 -0.8546926 -5.0009003 0.0389292 6.9879555 + 7 8 9 10 11 12 + 1 3.7725148 0.2223404 -1.8230147 -1.0445830 0.8613086 3.7599973 + 2 1.2203112 1.1203307 3.2490068 -0.5409034 -0.4922672 -0.7605621 + 3 0.9185407 -3.6317049 1.1459671 4.9315242 -3.7017456 1.0453807 + 13 14 15 16 17 + 1 -1.0638745 1.3376974 -0.9600922 1.3764932 -3.8407108 + 2 -3.7913577 -1.0500335 1.2434971 3.3756527 0.4281575 + 3 0.5814891 -4.3515697 3.8165726 -1.1640062 -1.7207256 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0034932 0.0110201 -0.0038154 -0.0208010 0.0054955 0.0099517 + 2 -0.0027831 0.0019045 0.0013042 -0.0195739 -0.0008998 0.0172568 + 3 -0.0011206 0.0024906 -0.0003180 0.0084863 0.0016796 -0.0110618 + 7 8 9 10 11 12 + 1 0.0006944 -0.0002547 0.0001411 -0.0023756 0.0000225 0.0004590 + 2 -0.0004107 -0.0002297 0.0014582 0.0002993 0.0005961 0.0001568 + 3 0.0004899 -0.0010604 0.0010869 0.0003636 -0.0008536 0.0006280 + 13 14 15 16 17 + 1 -0.0009366 0.0043173 0.0000909 -0.0002510 -0.0002651 + 2 -0.0010396 0.0008039 -0.0002998 0.0022760 -0.0008194 + 3 0.0003693 0.0000405 0.0008693 -0.0014658 -0.0006238 + Max gradient component = 2.080E-02 + RMS gradient = 5.694E-03 + Gradient time: CPU 126.76 s wall 126.86 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.987038 Powell + 0.012962 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3867592900 -1.4166969440 0.0097972433 + 2 C -0.9491429984 -0.0474909970 -0.4274526610 + 3 C -1.6721891661 1.1333880122 0.1527012188 + 4 C 1.1070644510 0.3088562548 0.2774670516 + 5 C 1.7906285612 -1.0208187797 0.0062455264 + 6 O 1.4114121615 1.3223816302 -0.3792339114 + 7 H -2.4250037448 -1.6012333184 -0.3108996866 + 8 H -1.3721912468 -1.5113806161 1.1040585163 + 9 H -0.7628602987 -2.2059081588 -0.4180105178 + 10 H -0.6540283091 0.0540934805 -1.4718383724 + 11 H -1.7522143781 1.0569404386 1.2449749834 + 12 H -2.6986584907 1.1831875555 -0.2439452703 + 13 H -1.1626815015 2.0685349384 -0.0969933493 + 14 H 0.6888183868 0.4315779069 1.2987519939 + 15 H 1.9500356223 -1.1519337268 -1.0684540586 + 16 H 1.2163261194 -1.8585918687 0.4072124998 + 17 H 2.7706970489 -1.0060339849 0.5001209560 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.184983995 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.997631 Powell + 0.002369 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.000957 0.008140 0.008829 0.010621 0.027019 0.029866 + 0.036756 0.038835 0.043830 0.052159 0.054792 0.057986 + 0.059174 0.059681 0.062341 0.063451 0.072283 0.080181 + 0.094807 0.099583 0.111856 0.114688 0.125141 0.144239 + 0.146925 0.154033 0.159982 0.160000 0.160001 0.182286 + 0.296179 0.307081 0.320940 0.326365 0.334761 0.335446 + 0.337495 0.338682 0.339481 0.339781 0.339887 0.343693 + 0.345223 0.348212 0.822317 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00055823 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00221837 + Calculated Step too Large. Step scaled by 0.469940 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.012454 0.000300 NO + Displacement 0.117664 0.001200 NO + Energy change -0.000237 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.417752 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3891238100 -1.4139702068 0.0390498451 + 2 C -0.9354768529 -0.0595795167 -0.4230250955 + 3 C -1.6532670083 1.1369332477 0.1258888376 + 4 C 1.0840711558 0.2936367864 0.3115082670 + 5 C 1.7890924850 -1.0089249581 -0.0234302966 + 6 O 1.3617295943 1.3401189359 -0.2961759999 + 7 H -2.4300590544 -1.5857704213 -0.2816187022 + 8 H -1.3785529327 -1.4870564411 1.1356620536 + 9 H -0.7795332193 -2.2228224769 -0.3739821095 + 10 H -0.6187577824 0.0182962191 -1.4641439911 + 11 H -1.7455310352 1.0792525730 1.2190237921 + 12 H -2.6747493872 1.1853126164 -0.2845578229 + 13 H -1.1312280521 2.0629316281 -0.1345547573 + 14 H 0.6440658740 0.3586911596 1.3302224602 + 15 H 1.9416772712 -1.0876553044 -1.1047594771 + 16 H 1.2415573975 -1.8798285489 0.3466427473 + 17 H 2.7733382836 -0.9906934693 0.4627524112 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 244.3033013363 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000072 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9126 shell pairs + There are 47292 function pairs ( 56894 Cartesian) + Smallest overlap matrix eigenvalue = 2.34E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 49 + Numerical integral = 48.985426006401 + Relative error = -0.0297428441 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1814115134 8.84E-04 Done DIIS. Switching to GDM + 2 -272.1853997771 5.54E-03 Normal BFGS step + 3 -272.1854766394 6.84E-03 Normal BFGS step + 4 -272.1855925299 1.44E-03 Normal BFGS step + 5 -272.1855986312 4.14E-04 Normal BFGS step + 6 -272.1856028913 3.05E-04 Normal BFGS step + 7 -272.1856033009 2.08E-04 Normal BFGS step + 8 -272.1856035302 8.16E-05 Normal BFGS step + 9 -272.1856035683 2.68E-05 Normal BFGS step + 10 -272.1856035738 1.57E-05 Normal BFGS step + 11 -272.1856035757 5.82E-06 Normal BFGS step + 12 -272.1856035760 3.55E-06 Normal BFGS step + 13 -272.1856035760 2.04E-06 Normal BFGS step + 14 -272.1856035761 4.02E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.741701760495014E-009 + 15 -272.1856035761 1.83E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.741701760495014E-009 + 16 -272.1856035760 3.98E-08 Normal BFGS step + 17 -272.1856035761 1.26E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.741701760495014E-009 + 18 -272.1856035760 5.88E-09 Convergence criterion met + --------------------------------------- + = 0.7674 + SCF time: CPU 2167.56 s wall 2169.51 s + SCF energy in the final basis set = -272.1856035760 + Total energy in the final basis set = -272.1856035760 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.543 -10.578 -10.541 -10.507 -10.496 -10.495 -1.135 -0.905 + -0.836 -0.798 -0.683 -0.658 -0.554 -0.550 -0.536 -0.507 + -0.495 -0.487 -0.476 -0.457 -0.438 -0.431 -0.425 -0.327 + -0.273 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.013 0.014 0.020 0.023 + 0.031 0.035 0.050 0.054 0.065 0.066 0.076 0.084 + 0.093 0.101 0.111 0.118 0.123 0.126 0.127 0.131 + 0.135 0.142 0.148 0.151 0.161 0.164 0.171 0.184 + 0.191 0.208 0.217 0.218 0.221 0.243 0.252 0.271 + 0.287 0.290 0.298 0.307 0.313 0.325 0.335 0.337 + 0.360 0.375 0.403 0.413 0.432 0.458 0.462 0.472 + 0.496 0.516 0.523 0.534 0.536 0.547 0.558 0.562 + 0.572 0.577 0.583 0.589 0.607 0.617 0.621 0.626 + 0.639 0.649 0.667 0.680 0.692 0.698 0.705 0.729 + 0.750 0.761 0.773 0.800 0.828 0.835 0.863 0.879 + 0.890 0.910 0.924 0.959 0.998 1.030 1.043 1.060 + 1.067 1.076 1.086 1.095 1.102 1.114 1.131 1.145 + 1.163 1.166 1.179 1.186 1.214 1.226 1.234 1.264 + 1.275 1.281 1.300 1.304 1.320 1.323 1.336 1.352 + 1.354 1.370 1.381 1.403 1.415 1.436 1.445 1.458 + 1.469 1.473 1.499 1.521 1.522 1.533 1.550 1.563 + 1.583 1.598 1.609 1.620 1.670 1.682 1.700 1.811 + 1.838 1.934 2.116 2.270 2.351 2.403 2.431 2.472 + 2.488 2.525 2.538 2.565 2.583 2.592 2.664 2.674 + 2.697 2.709 2.782 2.785 2.807 2.842 2.856 2.893 + 2.900 2.915 2.938 2.944 2.975 2.986 3.003 3.028 + 3.049 3.075 3.108 3.115 3.137 3.153 3.161 3.192 + 3.204 3.220 3.238 3.261 3.271 3.291 3.318 3.325 + 3.350 3.370 3.376 3.400 3.412 3.435 3.458 3.490 + 3.496 3.543 3.547 3.569 3.572 3.590 3.612 3.635 + 3.663 3.699 3.720 3.728 3.746 3.788 3.818 3.834 + 3.866 3.874 3.889 3.918 3.928 3.957 3.970 3.990 + 4.006 4.023 4.044 4.066 4.113 4.116 4.131 4.150 + 4.172 4.183 4.188 4.220 4.238 4.252 4.286 4.292 + 4.338 4.361 4.380 4.402 4.415 4.442 4.454 4.474 + 4.508 4.536 4.541 4.557 4.606 4.613 4.660 4.769 + 4.816 5.013 5.058 5.098 5.157 5.228 5.289 5.368 + 5.388 5.412 5.453 5.503 5.559 5.590 5.605 5.618 + 5.638 5.650 5.697 6.167 6.398 6.859 6.900 6.989 + 7.268 7.390 7.619 23.966 24.145 24.160 24.267 24.441 + 49.934 + + Beta MOs + -- Occupied -- +-19.535 -10.580 -10.527 -10.508 -10.497 -10.495 -1.120 -0.897 + -0.833 -0.796 -0.668 -0.650 -0.548 -0.543 -0.519 -0.500 + -0.490 -0.480 -0.470 -0.453 -0.435 -0.431 -0.394 -0.320 + -- Virtual -- + -0.061 -0.032 -0.016 -0.015 -0.006 0.010 0.013 0.018 + 0.021 0.029 0.041 0.047 0.058 0.063 0.066 0.075 + 0.084 0.099 0.105 0.112 0.118 0.121 0.124 0.126 + 0.130 0.133 0.141 0.147 0.149 0.159 0.162 0.172 + 0.185 0.193 0.210 0.218 0.219 0.222 0.245 0.255 + 0.273 0.287 0.297 0.302 0.314 0.321 0.331 0.336 + 0.340 0.361 0.375 0.405 0.416 0.433 0.457 0.463 + 0.472 0.512 0.521 0.524 0.536 0.543 0.550 0.560 + 0.566 0.574 0.581 0.585 0.592 0.610 0.624 0.635 + 0.638 0.648 0.650 0.668 0.684 0.694 0.701 0.708 + 0.732 0.750 0.762 0.773 0.807 0.834 0.839 0.867 + 0.881 0.892 0.912 0.929 0.964 1.002 1.033 1.048 + 1.065 1.070 1.079 1.088 1.101 1.105 1.119 1.138 + 1.150 1.168 1.176 1.189 1.191 1.219 1.237 1.244 + 1.273 1.279 1.292 1.303 1.316 1.330 1.337 1.347 + 1.359 1.365 1.379 1.389 1.406 1.423 1.443 1.449 + 1.461 1.473 1.478 1.505 1.528 1.529 1.546 1.556 + 1.566 1.592 1.605 1.618 1.632 1.683 1.695 1.710 + 1.823 1.850 1.937 2.126 2.269 2.360 2.409 2.442 + 2.484 2.493 2.532 2.546 2.570 2.591 2.618 2.675 + 2.697 2.753 2.780 2.809 2.822 2.854 2.870 2.887 + 2.906 2.910 2.938 2.939 2.963 2.978 3.002 3.009 + 3.047 3.060 3.079 3.118 3.131 3.141 3.162 3.176 + 3.200 3.218 3.242 3.251 3.268 3.276 3.298 3.321 + 3.339 3.359 3.376 3.376 3.416 3.432 3.464 3.472 + 3.493 3.499 3.544 3.551 3.580 3.591 3.624 3.635 + 3.657 3.686 3.713 3.738 3.758 3.790 3.799 3.835 + 3.840 3.864 3.875 3.903 3.919 3.929 3.956 3.983 + 3.993 4.014 4.039 4.051 4.092 4.119 4.126 4.139 + 4.164 4.186 4.197 4.202 4.229 4.257 4.273 4.314 + 4.320 4.350 4.367 4.386 4.413 4.426 4.451 4.480 + 4.491 4.513 4.570 4.592 4.598 4.621 4.651 4.718 + 4.861 4.898 5.017 5.084 5.114 5.202 5.261 5.291 + 5.374 5.429 5.492 5.521 5.527 5.564 5.589 5.605 + 5.625 5.643 5.650 5.689 6.163 6.377 6.877 6.919 + 6.982 7.281 7.383 7.608 23.975 24.145 24.165 24.286 + 24.438 49.932 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.723865 -0.034291 + 2 C -0.101788 0.732950 + 3 C -0.615133 -0.027864 + 4 C -0.045753 -0.067774 + 5 C -0.599644 -0.000889 + 6 O -0.304966 0.287512 + 7 H 0.207881 0.047372 + 8 H 0.240511 0.012401 + 9 H 0.202903 0.005584 + 10 H 0.288244 -0.038213 + 11 H 0.194909 0.008290 + 12 H 0.195585 0.035383 + 13 H 0.228545 0.006647 + 14 H 0.218788 0.021428 + 15 H 0.223494 0.004940 + 16 H 0.190903 0.000971 + 17 H 0.199387 0.005552 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0265 Y -2.7539 Z 0.7854 + Tot 3.5082 + Quadrupole Moments (Debye-Ang) + XX -39.8606 XY -4.3661 YY -43.3902 + XZ 1.8342 YZ 1.2772 ZZ -39.2361 + Octopole Moments (Debye-Ang^2) + XXX 1.0315 XXY -5.4689 XYY -5.7859 + YYY -1.8690 XXZ 2.7281 XYZ 2.0790 + YYZ 1.5465 XZZ 1.0557 YZZ 0.8746 + ZZZ 2.4514 + Hexadecapole Moments (Debye-Ang^3) + XXXX -557.0505 XXXY -4.2760 XXYY -163.5261 + XYYY -2.9459 YYYY -356.7470 XXXZ 14.2432 + XXYZ 3.3138 XYYZ 3.1282 YYYZ 2.3010 + XXZZ -111.8509 XYZZ 0.3144 YYZZ -75.4388 + XZZZ -0.6267 YZZZ 2.9233 ZZZZ -91.7003 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.0304984 3.6178923 2.9724532 -2.1411199 -3.6862828 -6.3696114 + 2 2.5058101 1.0187585 -1.9171848 5.3454330 2.3983369 -13.5136331 + 3 0.0166212 1.2386227 -0.9466622 -5.0436986 0.2664859 6.3436817 + 7 8 9 10 11 12 + 1 3.7717647 0.2721770 -1.7538657 -1.1694208 0.9075353 3.7588026 + 2 1.1755701 1.0571425 3.3393859 -0.4388865 -0.5596657 -0.7613308 + 3 0.8981574 -3.6705308 1.1141236 4.9149317 -3.7089680 1.1136297 + 13 14 15 16 17 + 1 -1.0971000 1.4543719 -0.9661676 1.2505690 -3.8524961 + 2 -3.8073593 -0.7991191 1.0559176 3.4947158 0.4061090 + 3 0.6608471 -4.3459180 3.8757332 -1.0506626 -1.6763939 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0024861 0.0087719 -0.0025504 -0.0137466 0.0035771 0.0056490 + 2 -0.0019292 0.0019322 0.0004508 -0.0149044 -0.0004895 0.0122003 + 3 -0.0007264 0.0028167 -0.0000725 0.0056790 0.0006941 -0.0074681 + 7 8 9 10 11 12 + 1 0.0005385 -0.0002376 0.0001117 -0.0015312 0.0000923 0.0003371 + 2 -0.0000818 -0.0001881 0.0009648 0.0003865 0.0004317 -0.0000940 + 3 0.0001001 -0.0006189 0.0007548 -0.0000442 -0.0005169 0.0002707 + 13 14 15 16 17 + 1 -0.0005471 0.0024985 0.0001266 -0.0001936 -0.0004101 + 2 -0.0004993 0.0011302 -0.0002810 0.0012505 -0.0002798 + 3 0.0001676 -0.0002455 0.0004614 -0.0009933 -0.0002584 + Max gradient component = 1.490E-02 + RMS gradient = 4.000E-03 + Gradient time: CPU 128.75 s wall 128.72 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.900807 Powell + 0.099193 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3891238100 -1.4139702068 0.0390498451 + 2 C -0.9354768529 -0.0595795167 -0.4230250955 + 3 C -1.6532670083 1.1369332477 0.1258888376 + 4 C 1.0840711558 0.2936367864 0.3115082670 + 5 C 1.7890924850 -1.0089249581 -0.0234302966 + 6 O 1.3617295943 1.3401189359 -0.2961759999 + 7 H -2.4300590544 -1.5857704213 -0.2816187022 + 8 H -1.3785529327 -1.4870564411 1.1356620536 + 9 H -0.7795332193 -2.2228224769 -0.3739821095 + 10 H -0.6187577824 0.0182962191 -1.4641439911 + 11 H -1.7455310352 1.0792525730 1.2190237921 + 12 H -2.6747493872 1.1853126164 -0.2845578229 + 13 H -1.1312280521 2.0629316281 -0.1345547573 + 14 H 0.6440658740 0.3586911596 1.3302224602 + 15 H 1.9416772712 -1.0876553044 -1.1047594771 + 16 H 1.2415573975 -1.8798285489 0.3466427473 + 17 H 2.7733382836 -0.9906934693 0.4627524112 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185603576 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.997474 Powell + 0.002526 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.000257 0.008015 0.008803 0.010521 0.026989 0.029658 + 0.036925 0.038801 0.043322 0.052169 0.054797 0.057987 + 0.059164 0.059681 0.062337 0.063475 0.072341 0.080052 + 0.094783 0.099802 0.111867 0.114693 0.125126 0.144246 + 0.146910 0.154002 0.159990 0.159999 0.160004 0.182191 + 0.296179 0.307059 0.320943 0.326348 0.334757 0.335445 + 0.337495 0.338684 0.339480 0.339779 0.339884 0.343693 + 0.345224 0.348216 0.821083 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000573 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00118292 + Step Taken. Stepsize is 0.231149 + + Maximum Tolerance Cnvgd? + Gradient 0.008343 0.000300 NO + Displacement 0.109588 0.001200 NO + Energy change -0.000620 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.203862 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3819666510 -1.4186536414 0.0266959638 + 2 C -0.9518176300 -0.0610171038 -0.4393406790 + 3 C -1.6501004946 1.1326013633 0.1334445953 + 4 C 1.1030254627 0.3110467009 0.3092123447 + 5 C 1.7777393655 -1.0087541884 -0.0098617915 + 6 O 1.3636302614 1.3360921852 -0.3204927744 + 7 H -2.4259539551 -1.6029780758 -0.2794714831 + 8 H -1.3534058670 -1.4908573746 1.1240446729 + 9 H -0.7667640340 -2.2190913899 -0.3975889357 + 10 H -0.6266634666 0.0259034908 -1.4776406555 + 11 H -1.7422926311 1.0517032781 1.2259177684 + 12 H -2.6714407476 1.2059244547 -0.2755052684 + 13 H -1.1127983110 2.0562562765 -0.1094038170 + 14 H 0.6329353627 0.3885087267 1.3153180254 + 15 H 1.9156996070 -1.1075473941 -1.0922025931 + 16 H 1.2212862220 -1.8647431791 0.3860466119 + 17 H 2.7681404336 -0.9955223064 0.4653301773 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 244.3441329857 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000072 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9127 shell pairs + There are 47305 function pairs ( 56912 Cartesian) + Smallest overlap matrix eigenvalue = 2.33E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 49 + Numerical integral = 48.986167404669 + Relative error = -0.0282297864 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1750766282 6.02E-04 Done DIIS. Switching to GDM + 2 -272.1864678112 1.05E-02 Normal BFGS step + 3 -272.1865501540 6.19E-03 Normal BFGS step + 4 -272.1867392271 2.45E-03 Normal BFGS step + 5 -272.1867637588 1.31E-03 Normal BFGS step + 6 -272.1867773104 7.42E-04 Normal BFGS step + 7 -272.1867793783 1.50E-04 Normal BFGS step + 8 -272.1867796693 3.48E-05 Normal BFGS step + 9 -272.1867797185 1.75E-05 Normal BFGS step + 10 -272.1867797271 9.42E-06 Normal BFGS step + 11 -272.1867797283 5.14E-06 Normal BFGS step + 12 -272.1867797285 3.89E-06 Normal BFGS step + 13 -272.1867797285 2.16E-06 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.122614549931011E-009 + 14 -272.1867797285 6.53E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.122614549931011E-009 + 15 -272.1867797285 1.85E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.122614549931011E-009 + 16 -272.1867797285 4.59E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.570512608850549E-009 + 17 -272.1867797285 1.60E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.570512608850549E-009 + 18 -272.1867797284 5.80E-09 Convergence criterion met + --------------------------------------- + = 0.7647 + SCF time: CPU 2172.94 s wall 2180.97 s + SCF energy in the final basis set = -272.1867797284 + Total energy in the final basis set = -272.1867797284 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.543 -10.580 -10.536 -10.506 -10.497 -10.495 -1.140 -0.904 + -0.837 -0.797 -0.680 -0.658 -0.556 -0.549 -0.536 -0.507 + -0.496 -0.488 -0.476 -0.458 -0.437 -0.430 -0.424 -0.328 + -0.269 + -- Virtual -- + -0.027 -0.013 -0.011 -0.003 0.013 0.014 0.020 0.023 + 0.031 0.033 0.050 0.053 0.065 0.066 0.076 0.084 + 0.093 0.101 0.111 0.119 0.123 0.125 0.127 0.131 + 0.135 0.142 0.148 0.150 0.161 0.164 0.172 0.183 + 0.191 0.208 0.216 0.219 0.221 0.242 0.253 0.272 + 0.287 0.292 0.297 0.309 0.315 0.326 0.335 0.338 + 0.360 0.375 0.406 0.414 0.429 0.458 0.461 0.472 + 0.497 0.517 0.524 0.533 0.536 0.546 0.558 0.561 + 0.572 0.575 0.585 0.591 0.608 0.616 0.623 0.627 + 0.639 0.650 0.665 0.678 0.692 0.697 0.706 0.729 + 0.751 0.760 0.773 0.797 0.824 0.832 0.859 0.877 + 0.890 0.912 0.923 0.957 0.997 1.030 1.044 1.063 + 1.066 1.076 1.088 1.093 1.100 1.116 1.130 1.146 + 1.161 1.170 1.181 1.184 1.212 1.231 1.233 1.262 + 1.274 1.283 1.295 1.303 1.322 1.325 1.337 1.353 + 1.357 1.373 1.384 1.402 1.416 1.436 1.443 1.452 + 1.468 1.472 1.500 1.517 1.523 1.533 1.550 1.562 + 1.581 1.595 1.612 1.618 1.673 1.680 1.698 1.812 + 1.836 1.945 2.111 2.282 2.352 2.401 2.436 2.472 + 2.489 2.529 2.540 2.568 2.587 2.597 2.665 2.675 + 2.700 2.713 2.784 2.797 2.813 2.843 2.854 2.894 + 2.898 2.916 2.936 2.947 2.979 2.989 3.005 3.022 + 3.054 3.076 3.098 3.108 3.132 3.142 3.154 3.189 + 3.201 3.217 3.234 3.259 3.268 3.290 3.313 3.326 + 3.340 3.359 3.375 3.401 3.402 3.432 3.449 3.496 + 3.500 3.537 3.545 3.572 3.574 3.582 3.614 3.639 + 3.656 3.698 3.706 3.724 3.743 3.785 3.817 3.829 + 3.861 3.873 3.887 3.914 3.928 3.955 3.967 3.990 + 4.001 4.027 4.043 4.066 4.109 4.113 4.124 4.148 + 4.168 4.183 4.189 4.215 4.233 4.251 4.286 4.293 + 4.339 4.360 4.383 4.400 4.413 4.444 4.452 4.476 + 4.510 4.535 4.540 4.557 4.613 4.619 4.664 4.774 + 4.836 5.006 5.059 5.091 5.153 5.231 5.295 5.381 + 5.396 5.417 5.451 5.499 5.558 5.586 5.602 5.617 + 5.633 5.652 5.715 6.197 6.446 6.859 6.904 7.012 + 7.264 7.392 7.620 23.968 24.143 24.160 24.272 24.460 + 49.946 + + Beta MOs + -- Occupied -- +-19.536 -10.581 -10.522 -10.507 -10.497 -10.496 -1.127 -0.895 + -0.835 -0.795 -0.666 -0.651 -0.551 -0.542 -0.520 -0.501 + -0.491 -0.480 -0.471 -0.453 -0.435 -0.430 -0.400 -0.321 + -- Virtual -- + -0.053 -0.031 -0.016 -0.015 -0.007 0.010 0.013 0.018 + 0.021 0.029 0.040 0.047 0.057 0.063 0.065 0.075 + 0.084 0.099 0.103 0.111 0.117 0.121 0.124 0.126 + 0.129 0.133 0.141 0.147 0.148 0.159 0.161 0.172 + 0.185 0.192 0.210 0.216 0.220 0.222 0.244 0.256 + 0.273 0.287 0.297 0.304 0.315 0.321 0.333 0.336 + 0.342 0.362 0.376 0.408 0.417 0.431 0.458 0.462 + 0.473 0.512 0.522 0.525 0.535 0.543 0.550 0.560 + 0.566 0.574 0.580 0.588 0.593 0.610 0.623 0.637 + 0.641 0.650 0.651 0.666 0.684 0.694 0.701 0.709 + 0.733 0.751 0.761 0.774 0.805 0.832 0.834 0.863 + 0.880 0.891 0.914 0.928 0.962 1.001 1.033 1.049 + 1.067 1.069 1.079 1.089 1.097 1.104 1.122 1.137 + 1.151 1.167 1.177 1.189 1.192 1.218 1.240 1.246 + 1.271 1.277 1.293 1.299 1.316 1.330 1.339 1.348 + 1.362 1.367 1.383 1.391 1.404 1.423 1.443 1.449 + 1.454 1.472 1.478 1.506 1.526 1.529 1.546 1.555 + 1.565 1.590 1.603 1.620 1.631 1.684 1.693 1.708 + 1.822 1.846 1.948 2.121 2.281 2.362 2.406 2.448 + 2.485 2.493 2.534 2.549 2.573 2.596 2.623 2.675 + 2.700 2.757 2.791 2.818 2.827 2.862 2.872 2.891 + 2.907 2.911 2.936 2.942 2.967 2.982 3.004 3.012 + 3.037 3.065 3.082 3.112 3.125 3.135 3.158 3.171 + 3.198 3.216 3.229 3.246 3.264 3.274 3.297 3.315 + 3.342 3.346 3.372 3.375 3.418 3.425 3.453 3.474 + 3.501 3.503 3.545 3.548 3.581 3.593 3.620 3.639 + 3.651 3.686 3.709 3.738 3.746 3.781 3.794 3.832 + 3.839 3.861 3.872 3.899 3.915 3.931 3.953 3.981 + 3.992 4.010 4.042 4.056 4.090 4.118 4.121 4.134 + 4.157 4.188 4.195 4.203 4.225 4.255 4.266 4.311 + 4.322 4.353 4.367 4.390 4.411 4.424 4.453 4.478 + 4.492 4.515 4.569 4.594 4.601 4.623 4.654 4.731 + 4.871 4.922 5.007 5.079 5.105 5.202 5.263 5.292 + 5.387 5.430 5.490 5.525 5.532 5.563 5.587 5.602 + 5.626 5.639 5.651 5.707 6.192 6.427 6.874 6.923 + 7.002 7.274 7.385 7.611 23.976 24.143 24.165 24.292 + 24.457 49.944 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.737559 -0.039006 + 2 C -0.113336 0.777612 + 3 C -0.616703 -0.030866 + 4 C -0.029846 -0.058250 + 5 C -0.602664 -0.003588 + 6 O -0.302703 0.238748 + 7 H 0.206881 0.050228 + 8 H 0.244339 0.014281 + 9 H 0.206218 0.006871 + 10 H 0.288956 -0.041251 + 11 H 0.192457 0.008693 + 12 H 0.195603 0.038317 + 13 H 0.230755 0.008334 + 14 H 0.214265 0.016916 + 15 H 0.227288 0.005386 + 16 H 0.195634 0.001748 + 17 H 0.200413 0.005827 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.8627 Y -2.7168 Z 0.8482 + Tot 3.4015 + Quadrupole Moments (Debye-Ang) + XX -39.8976 XY -4.3599 YY -43.3779 + XZ 1.9055 YZ 1.3515 ZZ -39.3121 + Octopole Moments (Debye-Ang^2) + XXX 1.7383 XXY -5.4040 XYY -5.3781 + YYY -1.7083 XXZ 3.0673 XYZ 2.2134 + YYZ 1.7934 XZZ 1.1431 YZZ 0.7839 + ZZZ 2.8623 + Hexadecapole Moments (Debye-Ang^3) + XXXX -555.9475 XXXY -5.2931 XXYY -163.3893 + XYYY -3.7520 YYYY -357.6032 XXXZ 13.9572 + XXYZ 3.4122 XYYZ 3.1677 YYYZ 2.6608 + XXZZ -112.0947 XYZZ -0.0499 YYZZ -75.6391 + XZZZ -1.0777 YZZZ 3.0156 ZZZZ -93.0187 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9874866 3.6712068 2.9210168 -2.3618504 -3.6193069 -6.1689040 + 2 2.5196182 1.0175353 -1.9278213 5.3679761 2.4142242 -13.5293590 + 3 0.0258553 1.3081941 -0.9928671 -5.4424202 0.2062515 6.8201372 + 7 8 9 10 11 12 + 1 3.7831566 0.1683086 -1.7987584 -1.2197099 0.8769343 3.7552989 + 2 1.1989774 1.0399023 3.2840517 -0.4716629 -0.4830556 -0.8258372 + 3 0.8767149 -3.6534065 1.1253873 4.8842242 -3.6998649 1.1217494 + 13 14 15 16 17 + 1 -1.1551352 1.6089072 -0.8814371 1.3018195 -3.8690334 + 2 -3.7718164 -0.8425564 1.1288460 3.4583924 0.4225852 + 3 0.5660747 -4.2183771 3.8738224 -1.1420368 -1.6594383 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015380 0.0114699 -0.0019139 -0.0127657 0.0022239 0.0023418 + 2 -0.0013356 0.0031227 0.0000500 -0.0115220 0.0001572 0.0073944 + 3 -0.0000180 0.0040714 0.0001935 0.0023400 0.0003086 -0.0054141 + 7 8 9 10 11 12 + 1 0.0003623 -0.0001462 0.0007803 -0.0014103 0.0001874 0.0002049 + 2 0.0004165 0.0000571 0.0006150 0.0003480 0.0001376 -0.0004763 + 3 -0.0003545 -0.0001673 0.0003636 -0.0006916 -0.0001049 -0.0000642 + 13 14 15 16 17 + 1 -0.0000412 0.0013063 0.0000453 -0.0007280 -0.0003788 + 2 -0.0001271 0.0012018 -0.0000420 -0.0000235 0.0000263 + 3 -0.0000616 0.0000671 -0.0000620 -0.0004591 0.0000530 + Max gradient component = 1.277E-02 + RMS gradient = 3.343E-03 + Gradient time: CPU 128.57 s wall 128.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.430800 Powell + 0.569200 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3819666510 -1.4186536414 0.0266959638 + 2 C -0.9518176300 -0.0610171038 -0.4393406790 + 3 C -1.6501004946 1.1326013633 0.1334445953 + 4 C 1.1030254627 0.3110467009 0.3092123447 + 5 C 1.7777393655 -1.0087541884 -0.0098617915 + 6 O 1.3636302614 1.3360921852 -0.3204927744 + 7 H -2.4259539551 -1.6029780758 -0.2794714831 + 8 H -1.3534058670 -1.4908573746 1.1240446729 + 9 H -0.7667640340 -2.2190913899 -0.3975889357 + 10 H -0.6266634666 0.0259034908 -1.4776406555 + 11 H -1.7422926311 1.0517032781 1.2259177684 + 12 H -2.6714407476 1.2059244547 -0.2755052684 + 13 H -1.1127983110 2.0562562765 -0.1094038170 + 14 H 0.6329353627 0.3885087267 1.3153180254 + 15 H 1.9156996070 -1.1075473941 -1.0922025931 + 16 H 1.2212862220 -1.8647431791 0.3860466119 + 17 H 2.7681404336 -0.9955223064 0.4653301773 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.186779728 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.863690 Powell + 0.136310 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.009661 0.004590 0.008698 0.009851 0.024868 0.028584 + 0.035363 0.037415 0.040807 0.052200 0.054779 0.057987 + 0.059192 0.059680 0.062191 0.062998 0.071992 0.079099 + 0.094716 0.100485 0.111875 0.114700 0.125101 0.144164 + 0.146970 0.153803 0.159940 0.159999 0.160048 0.181204 + 0.296187 0.306931 0.320886 0.326298 0.334736 0.335435 + 0.337498 0.338693 0.339467 0.339770 0.339867 0.343696 + 0.345217 0.348221 0.806999 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00325919 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00147479 + Calculated Step too Large. Step scaled by 0.505405 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.005555 0.000300 NO + Displacement 0.108058 0.001200 NO + Energy change -0.001176 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.379406 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3803796650 -1.4127007974 0.0543015053 + 2 C -0.9279481471 -0.0671366383 -0.4276821962 + 3 C -1.6359733725 1.1377760221 0.1099971442 + 4 C 1.0670867026 0.2883383019 0.3322595104 + 5 C 1.7759290665 -1.0006677457 -0.0375458646 + 6 O 1.3229791291 1.3483573339 -0.2471278958 + 7 H -2.4251345030 -1.5824400132 -0.2572221048 + 8 H -1.3612382907 -1.4695455324 1.1525871391 + 9 H -0.7773269504 -2.2297828747 -0.3550172655 + 10 H -0.5949635909 -0.0020467921 -1.4654357343 + 11 H -1.7381205598 1.0810930664 1.2031326579 + 12 H -2.6533889578 1.1953646852 -0.3106446649 + 13 H -1.0987316671 2.0567528679 -0.1479704029 + 14 H 0.6028045466 0.3161712070 1.3439041674 + 15 H 1.9137955763 -1.0531652199 -1.1231259594 + 16 H 1.2426893459 -1.8858339731 0.3243542691 + 17 H 2.7671742640 -0.9816620749 0.4357378571 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 245.4378644089 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000071 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9139 shell pairs + There are 47451 function pairs ( 57128 Cartesian) + Smallest overlap matrix eigenvalue = 2.27E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 49 + Numerical integral = 48.992090438464 + Relative error = -0.0161419623 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1884019748 8.90E-04 Done DIIS. Switching to GDM + 2 -272.1856499553 1.18E-02 Normal BFGS step + 3 -272.1857410735 7.50E-03 Normal BFGS step + 4 -272.1859992748 2.57E-03 Normal BFGS step + 5 -272.1860222902 1.78E-03 Normal BFGS step + 6 -272.1860367335 8.62E-04 Normal BFGS step + 7 -272.1860398375 1.43E-04 Normal BFGS step + 8 -272.1860401447 5.56E-05 Normal BFGS step + 9 -272.1860402087 4.01E-05 Normal BFGS step + 10 -272.1860402235 2.35E-05 Normal BFGS step + 11 -272.1860402259 1.43E-05 Normal BFGS step + 12 -272.1860402265 8.13E-06 Normal BFGS step + 13 -272.1860402268 2.36E-06 Normal BFGS step + 14 -272.1860402269 5.51E-07 Normal BFGS step + 15 -272.1860402269 2.09E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 7.214149382039903E-010 + 16 -272.1860402269 5.48E-08 Normal BFGS step + 17 -272.1860402269 2.29E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 7.214149382039903E-010 + 18 -272.1860402269 6.30E-09 Convergence criterion met + --------------------------------------- + = 0.7666 + SCF time: CPU 2195.37 s wall 2197.07 s + SCF energy in the final basis set = -272.1860402269 + Total energy in the final basis set = -272.1860402269 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.543 -10.577 -10.540 -10.507 -10.496 -10.495 -1.139 -0.906 + -0.836 -0.797 -0.682 -0.658 -0.556 -0.550 -0.536 -0.508 + -0.496 -0.486 -0.476 -0.457 -0.437 -0.430 -0.426 -0.327 + -0.272 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.013 0.014 0.020 0.024 + 0.031 0.035 0.051 0.054 0.066 0.066 0.076 0.084 + 0.094 0.102 0.112 0.119 0.123 0.126 0.127 0.132 + 0.136 0.142 0.148 0.151 0.161 0.164 0.172 0.184 + 0.191 0.208 0.217 0.218 0.221 0.244 0.252 0.272 + 0.288 0.290 0.299 0.308 0.315 0.328 0.335 0.339 + 0.358 0.377 0.402 0.414 0.432 0.458 0.461 0.473 + 0.497 0.517 0.525 0.534 0.538 0.547 0.558 0.562 + 0.573 0.576 0.584 0.589 0.610 0.618 0.622 0.627 + 0.640 0.651 0.666 0.679 0.691 0.697 0.706 0.730 + 0.753 0.761 0.771 0.799 0.829 0.833 0.862 0.881 + 0.893 0.909 0.926 0.958 1.001 1.029 1.044 1.067 + 1.069 1.077 1.085 1.097 1.104 1.116 1.132 1.147 + 1.163 1.167 1.181 1.185 1.213 1.225 1.235 1.269 + 1.278 1.285 1.303 1.306 1.320 1.324 1.337 1.351 + 1.355 1.373 1.384 1.406 1.416 1.438 1.443 1.457 + 1.471 1.473 1.505 1.522 1.523 1.536 1.552 1.565 + 1.582 1.598 1.611 1.622 1.671 1.684 1.707 1.816 + 1.836 1.948 2.114 2.280 2.351 2.406 2.434 2.479 + 2.492 2.530 2.538 2.570 2.587 2.594 2.668 2.675 + 2.700 2.714 2.785 2.792 2.808 2.845 2.857 2.896 + 2.902 2.917 2.937 2.945 2.984 2.990 3.005 3.033 + 3.046 3.077 3.110 3.116 3.138 3.153 3.163 3.193 + 3.209 3.227 3.238 3.264 3.273 3.293 3.325 3.325 + 3.349 3.367 3.377 3.407 3.413 3.439 3.460 3.496 + 3.499 3.547 3.550 3.572 3.576 3.595 3.615 3.645 + 3.667 3.699 3.723 3.731 3.745 3.789 3.819 3.837 + 3.868 3.875 3.891 3.921 3.928 3.956 3.973 3.990 + 4.007 4.028 4.047 4.067 4.117 4.119 4.134 4.152 + 4.173 4.181 4.196 4.225 4.242 4.259 4.287 4.293 + 4.341 4.366 4.383 4.401 4.413 4.446 4.455 4.477 + 4.510 4.538 4.545 4.559 4.611 4.617 4.664 4.776 + 4.827 5.010 5.058 5.098 5.158 5.234 5.295 5.378 + 5.395 5.416 5.456 5.503 5.557 5.588 5.603 5.618 + 5.635 5.653 5.709 6.188 6.429 6.864 6.907 7.007 + 7.272 7.397 7.622 23.965 24.143 24.160 24.272 24.455 + 49.945 + + Beta MOs + -- Occupied -- +-19.534 -10.579 -10.526 -10.508 -10.496 -10.495 -1.124 -0.897 + -0.833 -0.796 -0.668 -0.650 -0.550 -0.543 -0.519 -0.500 + -0.491 -0.479 -0.470 -0.453 -0.435 -0.430 -0.396 -0.320 + -- Virtual -- + -0.060 -0.031 -0.016 -0.015 -0.006 0.010 0.013 0.018 + 0.021 0.029 0.041 0.048 0.057 0.063 0.066 0.075 + 0.084 0.099 0.106 0.113 0.118 0.121 0.124 0.126 + 0.130 0.133 0.141 0.147 0.150 0.159 0.162 0.172 + 0.185 0.193 0.210 0.217 0.219 0.222 0.246 0.255 + 0.273 0.288 0.298 0.303 0.314 0.322 0.333 0.336 + 0.344 0.359 0.377 0.404 0.417 0.433 0.458 0.461 + 0.474 0.513 0.521 0.526 0.536 0.544 0.550 0.560 + 0.567 0.575 0.580 0.587 0.592 0.613 0.625 0.635 + 0.639 0.650 0.652 0.667 0.683 0.694 0.700 0.708 + 0.733 0.753 0.763 0.772 0.806 0.834 0.839 0.865 + 0.884 0.895 0.911 0.932 0.963 1.005 1.032 1.049 + 1.071 1.072 1.082 1.085 1.103 1.107 1.120 1.139 + 1.152 1.168 1.177 1.190 1.192 1.219 1.235 1.247 + 1.277 1.281 1.297 1.306 1.318 1.329 1.338 1.348 + 1.362 1.364 1.382 1.392 1.409 1.425 1.443 1.447 + 1.459 1.477 1.478 1.509 1.529 1.532 1.550 1.557 + 1.569 1.591 1.605 1.621 1.634 1.684 1.697 1.717 + 1.828 1.848 1.951 2.125 2.278 2.362 2.411 2.445 + 2.489 2.499 2.537 2.547 2.574 2.595 2.623 2.682 + 2.696 2.758 2.784 2.816 2.826 2.854 2.873 2.889 + 2.908 2.912 2.937 2.940 2.966 2.987 3.002 3.014 + 3.049 3.059 3.081 3.120 3.133 3.138 3.165 3.181 + 3.199 3.225 3.244 3.252 3.268 3.280 3.299 3.326 + 3.345 3.355 3.376 3.378 3.423 3.433 3.469 3.473 + 3.499 3.504 3.546 3.555 3.586 3.595 3.634 3.638 + 3.659 3.693 3.716 3.740 3.761 3.785 3.802 3.838 + 3.840 3.868 3.876 3.902 3.922 3.932 3.957 3.982 + 3.995 4.016 4.041 4.056 4.093 4.123 4.128 4.139 + 4.167 4.186 4.197 4.212 4.234 4.266 4.277 4.316 + 4.323 4.354 4.371 4.389 4.412 4.425 4.454 4.480 + 4.494 4.516 4.573 4.593 4.603 4.628 4.657 4.724 + 4.868 4.910 5.013 5.083 5.115 5.204 5.268 5.297 + 5.385 5.433 5.493 5.524 5.530 5.563 5.588 5.604 + 5.626 5.642 5.652 5.700 6.184 6.408 6.881 6.929 + 6.998 7.284 7.390 7.611 23.974 24.143 24.165 24.291 + 24.452 49.943 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.705269 -0.034504 + 2 C -0.136956 0.735403 + 3 C -0.611877 -0.029513 + 4 C -0.030920 -0.062050 + 5 C -0.600797 -0.001504 + 6 O -0.304923 0.282927 + 7 H 0.207838 0.047448 + 8 H 0.240072 0.012991 + 9 H 0.202777 0.005716 + 10 H 0.287733 -0.039702 + 11 H 0.194468 0.008249 + 12 H 0.196726 0.034793 + 13 H 0.229896 0.007060 + 14 H 0.216470 0.019970 + 15 H 0.223100 0.005252 + 16 H 0.190569 0.001246 + 17 H 0.201090 0.006219 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9394 Y -2.7645 Z 0.6889 + Tot 3.4465 + Quadrupole Moments (Debye-Ang) + XX -39.8201 XY -4.2519 YY -43.4641 + XZ 1.6332 YZ 1.1036 ZZ -39.1813 + Octopole Moments (Debye-Ang^2) + XXX 2.0686 XXY -5.1595 XYY -5.4261 + YYY -2.0152 XXZ 2.2147 XYZ 1.8163 + YYZ 1.0950 XZZ 1.3717 YZZ 0.9552 + ZZZ 1.5914 + Hexadecapole Moments (Debye-Ang^3) + XXXX -546.0077 XXXY -3.3224 XXYY -161.5991 + XYYY -2.7244 YYYY -356.1708 XXXZ 12.7497 + XXYZ 2.6775 XYYZ 2.6302 YYYZ 1.4272 + XXZZ -109.8713 XYZZ 0.4988 YYZZ -75.4458 + XZZZ -1.8434 YZZZ 2.2983 ZZZZ -91.5617 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9630293 3.9668168 2.9401787 -2.5039378 -3.7032945 -6.2046668 + 2 2.5056760 1.0609263 -1.8786535 5.3761377 2.3937422 -13.7299541 + 3 -0.0719971 1.6187079 -1.0284600 -5.1984834 0.3698667 6.0365526 + 7 8 9 10 11 12 + 1 3.7857819 0.2464767 -1.7375311 -1.2703071 0.9361624 3.7578538 + 2 1.1617118 1.0071027 3.3747415 -0.3820779 -0.5674951 -0.7920624 + 3 0.8681788 -3.6938608 1.0983206 4.9037732 -3.7157516 1.1695952 + 13 14 15 16 17 + 1 -1.1513352 1.5769698 -0.9173782 1.1942799 -3.8790985 + 2 -3.8131991 -0.6237743 0.9583009 3.5522263 0.3966511 + 3 0.6686507 -4.2871824 3.9124895 -1.0165678 -1.6338323 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013419 0.0075973 -0.0010822 -0.0077672 0.0014918 0.0010159 + 2 -0.0009273 0.0019941 -0.0001875 -0.0084766 0.0002214 0.0051554 + 3 -0.0000245 0.0030740 0.0003294 0.0017448 0.0000314 -0.0037849 + 7 8 9 10 11 12 + 1 0.0002591 -0.0001795 0.0005803 -0.0007125 0.0001184 0.0001452 + 2 0.0002870 0.0000292 0.0004724 0.0003814 0.0001582 -0.0003705 + 3 -0.0003310 -0.0001275 0.0002787 -0.0004615 -0.0000789 -0.0000769 + 13 14 15 16 17 + 1 0.0000231 0.0007137 0.0000393 -0.0005928 -0.0003080 + 2 -0.0000260 0.0010671 0.0000466 0.0000922 0.0000830 + 3 -0.0000709 -0.0002700 0.0000230 -0.0004163 0.0001612 + Max gradient component = 8.477E-03 + RMS gradient = 2.253E-03 + Gradient time: CPU 129.51 s wall 129.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.740969 Powell + 0.259031 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3803796650 -1.4127007974 0.0543015053 + 2 C -0.9279481471 -0.0671366383 -0.4276821962 + 3 C -1.6359733725 1.1377760221 0.1099971442 + 4 C 1.0670867026 0.2883383019 0.3322595104 + 5 C 1.7759290665 -1.0006677457 -0.0375458646 + 6 O 1.3229791291 1.3483573339 -0.2471278958 + 7 H -2.4251345030 -1.5824400132 -0.2572221048 + 8 H -1.3612382907 -1.4695455324 1.1525871391 + 9 H -0.7773269504 -2.2297828747 -0.3550172655 + 10 H -0.5949635909 -0.0020467921 -1.4654357343 + 11 H -1.7381205598 1.0810930664 1.2031326579 + 12 H -2.6533889578 1.1953646852 -0.3106446649 + 13 H -1.0987316671 2.0567528679 -0.1479704029 + 14 H 0.6028045466 0.3161712070 1.3439041674 + 15 H 1.9137955763 -1.0531652199 -1.1231259594 + 16 H 1.2426893459 -1.8858339731 0.3243542691 + 17 H 2.7671742640 -0.9816620749 0.4357378571 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.186040227 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.995743 Powell + 0.004257 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.007653 0.003434 0.008696 0.009796 0.024510 0.028554 + 0.035366 0.037439 0.040718 0.052199 0.054776 0.057987 + 0.059197 0.059679 0.062037 0.062649 0.071880 0.078943 + 0.094719 0.100315 0.111873 0.114695 0.125098 0.144164 + 0.146970 0.153784 0.159931 0.159999 0.160044 0.181161 + 0.296181 0.306932 0.320887 0.326289 0.334735 0.335435 + 0.337498 0.338693 0.339467 0.339770 0.339867 0.343696 + 0.345217 0.348220 0.806587 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00169902 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00127758 + Calculated Step too Large. Step scaled by 0.506588 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.003649 0.000300 NO + Displacement 0.113762 0.001200 NO + Energy change 0.000740 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.405410 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3760158552 -1.4056573221 0.0826802751 + 2 C -0.9112921060 -0.0724262214 -0.4222204876 + 3 C -1.6276199577 1.1441512958 0.0793619092 + 4 C 1.0385271854 0.2661851284 0.3619860960 + 5 C 1.7724845858 -0.9918231224 -0.0654070324 + 6 O 1.2969836111 1.3619108709 -0.1508208191 + 7 H -2.4243610738 -1.5683509657 -0.2203535245 + 8 H -1.3521356677 -1.4435204505 1.1816454701 + 9 H -0.7845225265 -2.2363268056 -0.3163837990 + 10 H -0.5689212751 -0.0318726837 -1.4582525948 + 11 H -1.7422167096 1.1091040410 1.1722770961 + 12 H -2.6402102003 1.1901754974 -0.3539209332 + 13 H -1.0874603711 2.0572912640 -0.1902348336 + 14 H 0.5776219931 0.2327028613 1.3761086119 + 15 H 1.8988218107 -0.9977955186 -1.1537761242 + 16 H 1.2599885073 -1.9010739805 0.2660083803 + 17 H 2.7695809766 -0.9738020656 0.3958044717 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 246.1979156442 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000071 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9150 shell pairs + There are 47526 function pairs ( 57222 Cartesian) + Smallest overlap matrix eigenvalue = 2.26E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 49 + Numerical integral = 48.992945124015 + Relative error = -0.0143977061 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1864947474 1.01E-03 Done DIIS. Switching to GDM + 2 -272.1855459432 9.89E-03 Normal BFGS step + 3 -272.1856712462 6.67E-03 Normal BFGS step + 4 -272.1858454179 2.49E-03 Normal BFGS step + 5 -272.1858597699 1.22E-03 Normal BFGS step + 6 -272.1858680182 6.21E-04 Normal BFGS step + 7 -272.1858700619 1.87E-04 Normal BFGS step + 8 -272.1858704439 4.96E-05 Normal BFGS step + 9 -272.1858704908 3.43E-05 Normal BFGS step + 10 -272.1858705045 2.27E-05 Normal BFGS step + 11 -272.1858705068 1.44E-05 Normal BFGS step + 12 -272.1858705074 8.33E-06 Normal BFGS step + 13 -272.1858705076 3.42E-06 Normal BFGS step + 14 -272.1858705077 4.95E-07 Normal BFGS step + 15 -272.1858705078 2.07E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.283293609739445E-009 + 16 -272.1858705078 5.38E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.283293609739445E-009 + 17 -272.1858705078 2.23E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.283293609739445E-009 + 18 -272.1858705076 7.63E-09 Convergence criterion met + --------------------------------------- + = 0.7675 + SCF time: CPU 2196.97 s wall 2203.60 s + SCF energy in the final basis set = -272.1858705076 + Total energy in the final basis set = -272.1858705076 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.543 -10.576 -10.543 -10.508 -10.495 -10.495 -1.139 -0.907 + -0.835 -0.797 -0.684 -0.658 -0.556 -0.551 -0.535 -0.508 + -0.496 -0.485 -0.475 -0.458 -0.437 -0.430 -0.427 -0.327 + -0.274 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.013 0.015 0.020 0.024 + 0.031 0.036 0.051 0.054 0.066 0.066 0.077 0.084 + 0.095 0.102 0.113 0.119 0.123 0.125 0.127 0.132 + 0.135 0.142 0.148 0.153 0.161 0.164 0.172 0.184 + 0.192 0.208 0.218 0.219 0.222 0.245 0.251 0.272 + 0.288 0.289 0.301 0.306 0.315 0.329 0.335 0.341 + 0.355 0.377 0.398 0.414 0.434 0.458 0.460 0.474 + 0.498 0.517 0.524 0.533 0.541 0.548 0.559 0.562 + 0.573 0.577 0.585 0.589 0.612 0.618 0.622 0.627 + 0.641 0.653 0.668 0.678 0.691 0.695 0.706 0.727 + 0.755 0.763 0.770 0.800 0.831 0.834 0.863 0.884 + 0.899 0.908 0.931 0.959 1.006 1.026 1.042 1.066 + 1.070 1.075 1.087 1.093 1.106 1.123 1.132 1.148 + 1.159 1.171 1.181 1.187 1.214 1.218 1.238 1.271 + 1.280 1.286 1.309 1.311 1.319 1.323 1.336 1.348 + 1.357 1.374 1.384 1.409 1.418 1.439 1.443 1.461 + 1.473 1.476 1.508 1.522 1.528 1.538 1.555 1.569 + 1.580 1.598 1.611 1.623 1.668 1.687 1.713 1.818 + 1.836 1.950 2.117 2.277 2.353 2.411 2.432 2.482 + 2.496 2.526 2.540 2.573 2.585 2.589 2.670 2.673 + 2.699 2.715 2.785 2.790 2.803 2.846 2.859 2.896 + 2.904 2.916 2.939 2.943 2.984 2.995 3.006 3.034 + 3.049 3.076 3.114 3.122 3.143 3.159 3.169 3.191 + 3.216 3.234 3.243 3.270 3.275 3.293 3.326 3.338 + 3.354 3.371 3.378 3.412 3.421 3.442 3.470 3.495 + 3.500 3.547 3.554 3.573 3.580 3.606 3.614 3.647 + 3.678 3.698 3.726 3.740 3.750 3.788 3.821 3.845 + 3.873 3.878 3.895 3.926 3.930 3.955 3.978 3.989 + 4.012 4.030 4.048 4.068 4.121 4.125 4.142 4.155 + 4.177 4.178 4.203 4.233 4.253 4.268 4.283 4.297 + 4.342 4.370 4.380 4.400 4.415 4.445 4.456 4.478 + 4.510 4.539 4.547 4.560 4.602 4.616 4.663 4.778 + 4.822 5.013 5.056 5.103 5.162 5.235 5.295 5.374 + 5.394 5.416 5.459 5.507 5.557 5.588 5.604 5.619 + 5.636 5.654 5.703 6.184 6.418 6.868 6.905 7.005 + 7.277 7.399 7.623 23.964 24.143 24.161 24.272 24.450 + 49.944 + + Beta MOs + -- Occupied -- +-19.534 -10.578 -10.529 -10.508 -10.496 -10.495 -1.122 -0.899 + -0.832 -0.796 -0.670 -0.650 -0.549 -0.544 -0.519 -0.500 + -0.491 -0.478 -0.469 -0.454 -0.434 -0.430 -0.394 -0.319 + -- Virtual -- + -0.064 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.018 + 0.022 0.028 0.041 0.048 0.057 0.064 0.067 0.076 + 0.084 0.100 0.108 0.115 0.119 0.122 0.124 0.126 + 0.130 0.133 0.141 0.148 0.151 0.160 0.162 0.172 + 0.185 0.195 0.210 0.218 0.220 0.223 0.246 0.255 + 0.273 0.289 0.297 0.304 0.313 0.322 0.334 0.335 + 0.345 0.355 0.378 0.401 0.417 0.435 0.459 0.460 + 0.475 0.513 0.521 0.526 0.536 0.545 0.551 0.560 + 0.567 0.574 0.580 0.586 0.592 0.616 0.626 0.633 + 0.638 0.651 0.654 0.668 0.681 0.694 0.698 0.708 + 0.731 0.755 0.766 0.771 0.806 0.835 0.841 0.866 + 0.886 0.900 0.910 0.937 0.964 1.009 1.029 1.046 + 1.070 1.073 1.079 1.090 1.101 1.109 1.126 1.139 + 1.153 1.164 1.180 1.192 1.192 1.221 1.228 1.250 + 1.277 1.287 1.298 1.314 1.320 1.327 1.337 1.348 + 1.361 1.364 1.381 1.393 1.414 1.426 1.443 1.447 + 1.463 1.479 1.481 1.511 1.528 1.537 1.550 1.561 + 1.574 1.589 1.605 1.622 1.634 1.682 1.699 1.722 + 1.831 1.848 1.953 2.130 2.276 2.363 2.417 2.442 + 2.491 2.505 2.534 2.548 2.577 2.592 2.621 2.684 + 2.695 2.758 2.781 2.815 2.822 2.847 2.875 2.886 + 2.908 2.914 2.930 2.944 2.965 2.989 3.003 3.017 + 3.054 3.058 3.080 3.124 3.135 3.144 3.171 3.189 + 3.197 3.235 3.250 3.258 3.274 3.284 3.299 3.333 + 3.354 3.364 3.375 3.381 3.427 3.438 3.468 3.479 + 3.498 3.510 3.545 3.560 3.587 3.597 3.636 3.644 + 3.667 3.698 3.720 3.740 3.769 3.784 3.806 3.842 + 3.846 3.874 3.880 3.904 3.924 3.938 3.961 3.983 + 3.996 4.020 4.040 4.055 4.093 4.127 4.133 4.144 + 4.173 4.184 4.202 4.218 4.243 4.280 4.286 4.315 + 4.330 4.354 4.373 4.386 4.409 4.427 4.454 4.476 + 4.495 4.518 4.574 4.592 4.599 4.627 4.661 4.719 + 4.869 4.902 5.016 5.084 5.121 5.207 5.269 5.301 + 5.382 5.436 5.497 5.521 5.530 5.563 5.589 5.605 + 5.626 5.643 5.653 5.694 6.181 6.395 6.887 6.929 + 6.995 7.291 7.392 7.611 23.972 24.142 24.165 24.290 + 24.446 49.941 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.675585 -0.032297 + 2 C -0.167988 0.706589 + 3 C -0.604184 -0.028814 + 4 C -0.034909 -0.064202 + 5 C -0.597812 0.000410 + 6 O -0.304304 0.312968 + 7 H 0.208798 0.045403 + 8 H 0.236960 0.012639 + 9 H 0.201563 0.004771 + 10 H 0.283688 -0.038851 + 11 H 0.196173 0.007860 + 12 H 0.197149 0.032332 + 13 H 0.227907 0.006266 + 14 H 0.222137 0.022227 + 15 H 0.220609 0.005174 + 16 H 0.186905 0.000959 + 17 H 0.202895 0.006564 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9808 Y -2.8033 Z 0.5012 + Tot 3.4689 + Quadrupole Moments (Debye-Ang) + XX -39.7877 XY -4.1942 YY -43.5608 + XZ 1.3191 YZ 0.7597 ZZ -39.0586 + Octopole Moments (Debye-Ang^2) + XXX 2.3582 XXY -5.0444 XYY -5.4764 + YYY -2.3216 XXZ 1.3208 XYZ 1.3336 + YYZ 0.1783 XZZ 1.6035 YZZ 1.1030 + ZZZ 0.0818 + Hexadecapole Moments (Debye-Ang^3) + XXXX -538.4319 XXXY -1.9099 XXYY -160.2937 + XYYY -1.9396 YYYY -355.1140 XXXZ 10.6613 + XXYZ 1.6988 XYYZ 1.7119 YYYZ -0.2765 + XXZZ -108.3335 XYZZ 0.9936 YYZZ -75.4384 + XZZZ -3.3701 YZZZ 1.2166 ZZZZ -90.8211 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9113878 4.2420793 2.9638157 -2.4945812 -3.7774687 -6.2892345 + 2 2.4865890 1.0566169 -1.8416021 5.4630679 2.3451693 -13.9968989 + 3 -0.1182788 1.9477943 -1.0518251 -4.8456237 0.4887735 5.0848672 + 7 8 9 10 11 12 + 1 3.8034066 0.2564394 -1.6895126 -1.3396647 0.9939471 3.7546143 + 2 1.1428765 0.9568121 3.4405772 -0.2731671 -0.6372271 -0.7715293 + 3 0.8191537 -3.7277112 1.0718903 4.8966806 -3.7211362 1.2298647 + 13 14 15 16 17 + 1 -1.1717603 1.5471821 -0.8980703 1.1045660 -3.9171459 + 2 -3.8355177 -0.3392305 0.7765773 3.6231890 0.4036975 + 3 0.7683246 -4.3223521 3.9468025 -0.8989185 -1.5683060 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010131 0.0047395 -0.0005092 -0.0051882 0.0011137 0.0006230 + 2 -0.0004205 0.0006973 0.0001344 -0.0055554 0.0003209 0.0035571 + 3 0.0000558 0.0020179 0.0002971 -0.0000573 0.0003242 -0.0020951 + 7 8 9 10 11 12 + 1 0.0000869 -0.0001684 0.0005859 -0.0003922 -0.0000099 0.0000699 + 2 0.0001314 0.0001391 0.0003121 0.0002481 0.0000094 -0.0002062 + 3 -0.0002433 -0.0000849 0.0000613 -0.0002012 -0.0000427 -0.0000158 + 13 14 15 16 17 + 1 0.0000762 0.0006503 -0.0000249 -0.0006463 0.0000068 + 2 -0.0000982 0.0005029 0.0002543 0.0001073 -0.0001340 + 3 -0.0000678 -0.0000143 0.0000870 -0.0001404 0.0001195 + Max gradient component = 5.555E-03 + RMS gradient = 1.451E-03 + Gradient time: CPU 130.41 s wall 130.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.951088 Powell + 0.048912 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3760158552 -1.4056573221 0.0826802751 + 2 C -0.9112921060 -0.0724262214 -0.4222204876 + 3 C -1.6276199577 1.1441512958 0.0793619092 + 4 C 1.0385271854 0.2661851284 0.3619860960 + 5 C 1.7724845858 -0.9918231224 -0.0654070324 + 6 O 1.2969836111 1.3619108709 -0.1508208191 + 7 H -2.4243610738 -1.5683509657 -0.2203535245 + 8 H -1.3521356677 -1.4435204505 1.1816454701 + 9 H -0.7845225265 -2.2363268056 -0.3163837990 + 10 H -0.5689212751 -0.0318726837 -1.4582525948 + 11 H -1.7422167096 1.1091040410 1.1722770961 + 12 H -2.6402102003 1.1901754974 -0.3539209332 + 13 H -1.0874603711 2.0572912640 -0.1902348336 + 14 H 0.5776219931 0.2327028613 1.3761086119 + 15 H 1.8988218107 -0.9977955186 -1.1537761242 + 16 H 1.2599885073 -1.9010739805 0.2660083803 + 17 H 2.7695809766 -0.9738020656 0.3958044717 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185870508 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.999829 Powell + 0.000171 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.006823 0.003278 0.008705 0.009754 0.024343 0.028533 + 0.035305 0.037474 0.040668 0.052199 0.054774 0.057987 + 0.059204 0.059680 0.061995 0.062599 0.071909 0.078860 + 0.094734 0.100234 0.111873 0.114694 0.125101 0.144166 + 0.146971 0.153778 0.159934 0.160001 0.160043 0.181156 + 0.296181 0.306941 0.320887 0.326288 0.334736 0.335435 + 0.337498 0.338693 0.339467 0.339770 0.339869 0.343696 + 0.345217 0.348220 0.806543 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00079044 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00065242 + Calculated Step too Large. Step scaled by 0.649915 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.002441 0.000300 NO + Displacement 0.114086 0.001200 NO + Energy change 0.000170 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.411234 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3686307970 -1.3971744617 0.1108855124 + 2 C -0.8940092679 -0.0754055226 -0.4167013686 + 3 C -1.6209204505 1.1505450831 0.0473952007 + 4 C 1.0127238801 0.2426448041 0.3949105990 + 5 C 1.7663965514 -0.9834747817 -0.0931850809 + 6 O 1.2758092493 1.3687948914 -0.0495863960 + 7 H -2.4212442721 -1.5525718045 -0.1800996067 + 8 H -1.3362007453 -1.4182775715 1.2100780838 + 9 H -0.7904073977 -2.2409843443 -0.2796635049 + 10 H -0.5434052162 -0.0588782106 -1.4509079436 + 11 H -1.7446977400 1.1400836465 1.1398820432 + 12 H -2.6296703612 1.1797281502 -0.3959346062 + 13 H -1.0825944119 2.0595723932 -0.2370656941 + 14 H 0.5513771800 0.1495803719 1.4061853852 + 15 H 1.8820046029 -0.9431971074 -1.1823495957 + 16 H 1.2743042486 -1.9155295063 0.2041275569 + 17 H 2.7684178745 -0.9665842072 0.3565315776 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 246.9066717632 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000070 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9158 shell pairs + There are 47558 function pairs ( 57254 Cartesian) + Smallest overlap matrix eigenvalue = 2.29E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 49 + Numerical integral = 48.993738320686 + Relative error = -0.0127789374 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1868751527 9.94E-04 Done DIIS. Switching to GDM + 2 -272.1854834447 9.78E-03 Normal BFGS step + 3 -272.1856068711 6.88E-03 Normal BFGS step + 4 -272.1857682745 2.37E-03 Normal BFGS step + 5 -272.1857812543 1.12E-03 Normal BFGS step + 6 -272.1857877125 5.34E-04 Normal BFGS step + 7 -272.1857891974 1.88E-04 Normal BFGS step + 8 -272.1857895196 4.77E-05 Normal BFGS step + 9 -272.1857895520 2.64E-05 Normal BFGS step + 10 -272.1857895623 1.05E-05 Normal BFGS step + 11 -272.1857895637 7.05E-06 Normal BFGS step + 12 -272.1857895639 5.08E-06 Normal BFGS step + 13 -272.1857895640 3.16E-06 Normal BFGS step + 14 -272.1857895640 1.37E-06 Normal BFGS step + 15 -272.1857895640 2.35E-07 Normal BFGS step + 16 -272.1857895640 4.78E-08 Normal BFGS step + 17 -272.1857895640 2.11E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.606951688717164E-009 + 18 -272.1857895640 8.11E-09 Convergence criterion met + --------------------------------------- + = 0.7679 + SCF time: CPU 2212.42 s wall 2219.58 s + SCF energy in the final basis set = -272.1857895640 + Total energy in the final basis set = -272.1857895640 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.575 -10.545 -10.508 -10.495 -10.494 -1.139 -0.908 + -0.835 -0.797 -0.685 -0.658 -0.556 -0.552 -0.535 -0.509 + -0.496 -0.484 -0.475 -0.458 -0.437 -0.430 -0.428 -0.327 + -0.276 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.020 0.025 + 0.030 0.037 0.051 0.055 0.066 0.067 0.078 0.084 + 0.096 0.102 0.113 0.119 0.123 0.125 0.127 0.132 + 0.134 0.142 0.148 0.154 0.161 0.165 0.172 0.184 + 0.192 0.206 0.217 0.219 0.223 0.246 0.251 0.272 + 0.287 0.290 0.302 0.304 0.316 0.329 0.334 0.343 + 0.353 0.376 0.395 0.415 0.435 0.456 0.460 0.475 + 0.498 0.518 0.523 0.532 0.543 0.547 0.559 0.563 + 0.573 0.577 0.585 0.589 0.614 0.618 0.623 0.626 + 0.642 0.653 0.669 0.676 0.689 0.694 0.706 0.724 + 0.757 0.767 0.771 0.800 0.832 0.835 0.863 0.886 + 0.905 0.908 0.937 0.960 1.009 1.025 1.037 1.066 + 1.068 1.076 1.087 1.096 1.107 1.130 1.132 1.151 + 1.155 1.176 1.181 1.190 1.212 1.217 1.241 1.269 + 1.281 1.289 1.312 1.313 1.319 1.322 1.336 1.346 + 1.358 1.374 1.386 1.409 1.423 1.440 1.445 1.464 + 1.475 1.477 1.511 1.521 1.532 1.540 1.560 1.573 + 1.579 1.598 1.612 1.624 1.666 1.688 1.718 1.817 + 1.835 1.952 2.119 2.275 2.354 2.414 2.429 2.483 + 2.501 2.522 2.542 2.574 2.581 2.586 2.668 2.672 + 2.697 2.716 2.781 2.789 2.799 2.845 2.861 2.894 + 2.905 2.916 2.942 2.944 2.984 2.998 3.008 3.031 + 3.058 3.076 3.117 3.126 3.148 3.164 3.175 3.189 + 3.221 3.237 3.250 3.275 3.277 3.291 3.328 3.350 + 3.357 3.374 3.380 3.418 3.426 3.445 3.477 3.497 + 3.504 3.545 3.556 3.575 3.589 3.614 3.619 3.647 + 3.687 3.699 3.725 3.743 3.761 3.785 3.824 3.854 + 3.874 3.882 3.897 3.923 3.937 3.954 3.984 3.988 + 4.015 4.031 4.050 4.068 4.126 4.129 4.148 4.158 + 4.177 4.179 4.208 4.240 4.267 4.273 4.282 4.303 + 4.342 4.372 4.376 4.400 4.417 4.444 4.455 4.479 + 4.511 4.541 4.548 4.561 4.597 4.614 4.664 4.780 + 4.815 5.014 5.054 5.106 5.164 5.237 5.294 5.372 + 5.394 5.417 5.461 5.510 5.559 5.588 5.605 5.619 + 5.637 5.657 5.698 6.180 6.407 6.870 6.903 7.003 + 7.279 7.399 7.624 23.964 24.141 24.161 24.271 24.443 + 49.942 + + Beta MOs + -- Occupied -- +-19.534 -10.577 -10.532 -10.509 -10.495 -10.494 -1.120 -0.901 + -0.831 -0.796 -0.672 -0.650 -0.548 -0.545 -0.519 -0.500 + -0.491 -0.478 -0.469 -0.454 -0.434 -0.430 -0.392 -0.318 + -- Virtual -- + -0.068 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.018 + 0.023 0.028 0.041 0.049 0.057 0.064 0.067 0.076 + 0.084 0.100 0.110 0.115 0.120 0.122 0.124 0.127 + 0.130 0.133 0.141 0.148 0.153 0.160 0.163 0.172 + 0.185 0.196 0.209 0.218 0.220 0.224 0.247 0.255 + 0.273 0.290 0.296 0.305 0.311 0.322 0.334 0.335 + 0.347 0.353 0.377 0.398 0.418 0.436 0.457 0.460 + 0.476 0.513 0.521 0.526 0.535 0.546 0.551 0.560 + 0.568 0.574 0.579 0.586 0.592 0.618 0.626 0.632 + 0.638 0.652 0.654 0.670 0.678 0.692 0.698 0.709 + 0.728 0.757 0.769 0.772 0.807 0.836 0.841 0.866 + 0.888 0.906 0.911 0.942 0.965 1.013 1.028 1.040 + 1.069 1.072 1.079 1.094 1.099 1.112 1.133 1.140 + 1.156 1.161 1.184 1.191 1.195 1.219 1.226 1.253 + 1.275 1.291 1.296 1.316 1.324 1.326 1.337 1.349 + 1.360 1.365 1.379 1.396 1.416 1.429 1.443 1.449 + 1.466 1.481 1.484 1.512 1.527 1.543 1.550 1.566 + 1.579 1.587 1.604 1.622 1.634 1.679 1.700 1.727 + 1.831 1.847 1.955 2.132 2.274 2.364 2.421 2.439 + 2.491 2.510 2.531 2.548 2.578 2.590 2.620 2.677 + 2.698 2.756 2.778 2.813 2.817 2.842 2.876 2.883 + 2.907 2.916 2.925 2.949 2.966 2.989 3.006 3.020 + 3.049 3.066 3.080 3.125 3.137 3.150 3.177 3.192 + 3.198 3.241 3.251 3.265 3.280 3.288 3.298 3.338 + 3.363 3.372 3.375 3.385 3.431 3.439 3.466 3.484 + 3.501 3.518 3.544 3.565 3.587 3.603 3.634 3.651 + 3.673 3.705 3.725 3.738 3.775 3.781 3.812 3.844 + 3.853 3.879 3.883 3.905 3.922 3.946 3.964 3.986 + 3.996 4.023 4.040 4.056 4.094 4.131 4.138 4.149 + 4.173 4.183 4.207 4.224 4.251 4.289 4.298 4.315 + 4.339 4.351 4.377 4.382 4.408 4.429 4.453 4.472 + 4.497 4.521 4.574 4.593 4.598 4.627 4.665 4.715 + 4.869 4.894 5.019 5.086 5.125 5.209 5.268 5.305 + 5.380 5.439 5.499 5.517 5.531 5.565 5.590 5.606 + 5.626 5.644 5.656 5.689 6.178 6.383 6.892 6.929 + 6.993 7.295 7.391 7.611 23.972 24.141 24.165 24.289 + 24.440 49.939 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.652835 -0.030932 + 2 C -0.189017 0.681551 + 3 C -0.600935 -0.027877 + 4 C -0.039069 -0.065755 + 5 C -0.593799 0.002239 + 6 O -0.302280 0.339551 + 7 H 0.209338 0.043231 + 8 H 0.233737 0.012510 + 9 H 0.201624 0.003853 + 10 H 0.278065 -0.038208 + 11 H 0.199607 0.007557 + 12 H 0.196695 0.030074 + 13 H 0.225566 0.005516 + 14 H 0.225748 0.024101 + 15 H 0.219004 0.005024 + 16 H 0.184122 0.000713 + 17 H 0.204430 0.006851 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0086 Y -2.8236 Z 0.3128 + Tot 3.4793 + Quadrupole Moments (Debye-Ang) + XX -39.7875 XY -4.1417 YY -43.6092 + XZ 1.0008 YZ 0.3940 ZZ -38.9727 + Octopole Moments (Debye-Ang^2) + XXX 2.5725 XXY -4.8842 XYY -5.4717 + YYY -2.4709 XXZ 0.4153 XYZ 0.8493 + YYZ -0.8276 XZZ 1.7788 YZZ 1.2304 + ZZZ -1.4873 + Hexadecapole Moments (Debye-Ang^3) + XXXX -531.2408 XXXY -0.3530 XXYY -158.9056 + XYYY -0.9377 YYYY -353.2366 XXXZ 8.4424 + XXYZ 0.7135 XYYZ 0.6560 YYYZ -2.0820 + XXZZ -107.0751 XYZZ 1.4883 YYZZ -75.5237 + XZZZ -4.9463 YZZZ 0.0301 ZZZZ -91.0894 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8457916 4.4280213 3.0420866 -2.4941252 -3.8084577 -6.3810720 + 2 2.4639481 1.0286603 -1.8350691 5.5832278 2.2820594 -14.2244060 + 3 -0.1244238 2.1885953 -1.0023419 -4.5227298 0.5958013 4.1179935 + 7 8 9 10 11 12 + 1 3.8283734 0.2497253 -1.6382518 -1.4019368 1.0282210 3.7538112 + 2 1.1201619 0.9179099 3.5047333 -0.1692083 -0.7160548 -0.7276269 + 3 0.7611997 -3.7582463 1.0418050 4.8787644 -3.7247980 1.2854555 + 13 14 15 16 17 + 1 -1.1861931 1.5520267 -0.8812628 1.0181746 -3.9549323 + 2 -3.8533707 -0.0754940 0.6023154 3.6916260 0.4065876 + 3 0.8779226 -4.3275088 3.9748974 -0.7580227 -1.5043635 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003550 0.0024431 -0.0000847 -0.0026619 0.0006378 0.0002403 + 2 -0.0001124 -0.0000793 0.0003840 -0.0025008 0.0001670 0.0017410 + 3 0.0000730 0.0011077 0.0001123 -0.0004256 0.0002105 -0.0008869 + 7 8 9 10 11 12 + 1 0.0000442 -0.0001157 0.0004449 -0.0002262 -0.0000766 0.0000481 + 2 0.0000433 0.0001644 0.0001531 0.0001439 -0.0001063 -0.0000902 + 3 -0.0000980 -0.0000330 -0.0000000 -0.0001211 -0.0000230 0.0000007 + 13 14 15 16 17 + 1 0.0000550 0.0001402 0.0000835 -0.0005887 -0.0000284 + 2 -0.0001288 0.0001111 0.0001102 0.0000947 -0.0000948 + 3 -0.0000127 0.0002286 -0.0000540 -0.0000575 -0.0000210 + Max gradient component = 2.662E-03 + RMS gradient = 7.178E-04 + Gradient time: CPU 130.20 s wall 130.19 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.992145 Powell + 0.007855 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3686307970 -1.3971744617 0.1108855124 + 2 C -0.8940092679 -0.0754055226 -0.4167013686 + 3 C -1.6209204505 1.1505450831 0.0473952007 + 4 C 1.0127238801 0.2426448041 0.3949105990 + 5 C 1.7663965514 -0.9834747817 -0.0931850809 + 6 O 1.2758092493 1.3687948914 -0.0495863960 + 7 H -2.4212442721 -1.5525718045 -0.1800996067 + 8 H -1.3362007453 -1.4182775715 1.2100780838 + 9 H -0.7904073977 -2.2409843443 -0.2796635049 + 10 H -0.5434052162 -0.0588782106 -1.4509079436 + 11 H -1.7446977400 1.1400836465 1.1398820432 + 12 H -2.6296703612 1.1797281502 -0.3959346062 + 13 H -1.0825944119 2.0595723932 -0.2370656941 + 14 H 0.5513771800 0.1495803719 1.4061853852 + 15 H 1.8820046029 -0.9431971074 -1.1823495957 + 16 H 1.2743042486 -1.9155295063 0.2041275569 + 17 H 2.7684178745 -0.9665842072 0.3565315776 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185789564 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.980899 Powell + 0.019101 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.005756 0.003223 0.008720 0.009722 0.024303 0.028533 + 0.035265 0.037472 0.040654 0.052199 0.054773 0.057987 + 0.059206 0.059681 0.061965 0.062578 0.071911 0.078838 + 0.094737 0.100254 0.111878 0.114694 0.125101 0.144165 + 0.146974 0.153800 0.159939 0.160001 0.160046 0.181154 + 0.296184 0.306954 0.320888 0.326318 0.334736 0.335436 + 0.337498 0.338693 0.339467 0.339770 0.339871 0.343701 + 0.345219 0.348220 0.806607 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00027783 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00016173 + Step Taken. Stepsize is 0.269567 + + Maximum Tolerance Cnvgd? + Gradient 0.001346 0.000300 NO + Displacement 0.094822 0.001200 NO + Energy change 0.000081 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.347651 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3625624714 -1.3883350033 0.1342672331 + 2 C -0.8753871696 -0.0754689382 -0.4080849357 + 3 C -1.6159002266 1.1555103013 0.0216932173 + 4 C 0.9886143883 0.2191022888 0.4196364550 + 5 C 1.7615085686 -0.9770801777 -0.1158454178 + 6 O 1.2593008825 1.3681127289 0.0340850824 + 7 H -2.4178353966 -1.5335347392 -0.1512006512 + 8 H -1.3268296477 -1.3993030514 1.2334229371 + 9 H -0.7967376792 -2.2437564231 -0.2483320726 + 10 H -0.5219768161 -0.0791200790 -1.4417596694 + 11 H -1.7396924530 1.1734263442 1.1140666036 + 12 H -2.6242049198 1.1598960926 -0.4233401354 + 13 H -1.0876585516 2.0627586584 -0.2850509149 + 14 H 0.5334631459 0.0803908419 1.4283705574 + 15 H 1.8732518212 -0.8951929731 -1.2030600879 + 16 H 1.2869966333 -1.9287434886 0.1452844608 + 17 H 2.7649028186 -0.9597905599 0.3303495001 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.5480608652 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9161 shell pairs + There are 47589 function pairs ( 57296 Cartesian) + Smallest overlap matrix eigenvalue = 2.33E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1896343879 8.53E-04 Done DIIS. Switching to GDM + 2 -272.1854430080 1.07E-02 Normal BFGS step + 3 -272.1855377445 6.57E-03 Normal BFGS step + 4 -272.1856978297 2.19E-03 Normal BFGS step + 5 -272.1857108692 1.34E-03 Normal BFGS step + 6 -272.1857165985 5.29E-04 Normal BFGS step + 7 -272.1857179429 8.00E-05 Normal BFGS step + 8 -272.1857181093 4.44E-05 Normal BFGS step + 9 -272.1857181326 1.60E-05 Normal BFGS step + 10 -272.1857181379 8.46E-06 Normal BFGS step + 11 -272.1857181385 2.64E-06 Normal BFGS step + 12 -272.1857181386 1.91E-06 Normal BFGS step + 13 -272.1857181386 1.37E-06 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.078735762856999E-009 + 14 -272.1857181386 8.55E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.078735762856999E-009 + 15 -272.1857181385 3.83E-07 Normal BFGS step + 16 -272.1857181386 5.50E-08 Normal BFGS step + 17 -272.1857181387 2.28E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.078735762856999E-009 + 18 -272.1857181386 7.49E-09 Convergence criterion met + --------------------------------------- + = 0.7683 + SCF time: CPU 2220.69 s wall 2228.96 s + SCF energy in the final basis set = -272.1857181386 + Total energy in the final basis set = -272.1857181386 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.573 -10.546 -10.509 -10.495 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.658 -0.556 -0.553 -0.535 -0.509 + -0.495 -0.483 -0.474 -0.459 -0.437 -0.430 -0.429 -0.328 + -0.279 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.020 0.026 + 0.030 0.039 0.052 0.056 0.066 0.067 0.079 0.085 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.132 + 0.134 0.142 0.149 0.156 0.161 0.166 0.172 0.184 + 0.193 0.205 0.217 0.219 0.226 0.246 0.252 0.271 + 0.286 0.291 0.300 0.305 0.315 0.327 0.335 0.344 + 0.353 0.375 0.393 0.415 0.437 0.455 0.460 0.475 + 0.498 0.518 0.522 0.531 0.544 0.546 0.559 0.563 + 0.574 0.577 0.584 0.589 0.615 0.617 0.625 0.626 + 0.642 0.653 0.670 0.674 0.689 0.695 0.707 0.721 + 0.757 0.770 0.774 0.802 0.833 0.835 0.863 0.887 + 0.906 0.914 0.942 0.961 1.010 1.026 1.034 1.063 + 1.067 1.075 1.090 1.101 1.109 1.133 1.134 1.152 + 1.158 1.179 1.182 1.192 1.209 1.221 1.243 1.265 + 1.281 1.291 1.310 1.315 1.319 1.325 1.336 1.347 + 1.358 1.374 1.388 1.408 1.427 1.441 1.451 1.467 + 1.476 1.479 1.510 1.522 1.534 1.544 1.564 1.578 + 1.580 1.598 1.612 1.625 1.662 1.689 1.721 1.816 + 1.834 1.950 2.121 2.271 2.354 2.415 2.428 2.481 + 2.504 2.519 2.542 2.573 2.579 2.587 2.662 2.674 + 2.695 2.716 2.774 2.787 2.796 2.843 2.863 2.890 + 2.908 2.917 2.945 2.946 2.983 2.999 3.010 3.030 + 3.068 3.075 3.120 3.129 3.152 3.171 3.182 3.189 + 3.225 3.242 3.255 3.273 3.285 3.289 3.330 3.356 + 3.363 3.376 3.382 3.421 3.429 3.453 3.482 3.503 + 3.509 3.542 3.558 3.579 3.599 3.616 3.629 3.647 + 3.692 3.706 3.722 3.747 3.772 3.792 3.828 3.860 + 3.875 3.886 3.900 3.921 3.943 3.954 3.988 3.992 + 4.017 4.032 4.053 4.069 4.129 4.132 4.153 4.160 + 4.178 4.184 4.213 4.244 4.268 4.283 4.289 4.307 + 4.342 4.368 4.381 4.403 4.420 4.443 4.454 4.479 + 4.513 4.545 4.548 4.562 4.595 4.614 4.665 4.781 + 4.805 5.017 5.053 5.110 5.167 5.237 5.292 5.369 + 5.393 5.417 5.463 5.513 5.560 5.590 5.606 5.618 + 5.638 5.659 5.690 6.173 6.392 6.872 6.899 6.998 + 7.281 7.397 7.625 23.964 24.140 24.162 24.269 24.437 + 49.939 + + Beta MOs + -- Occupied -- +-19.534 -10.575 -10.534 -10.509 -10.496 -10.493 -1.119 -0.902 + -0.830 -0.796 -0.674 -0.649 -0.548 -0.545 -0.519 -0.500 + -0.490 -0.477 -0.468 -0.455 -0.434 -0.430 -0.390 -0.318 + -- Virtual -- + -0.073 -0.031 -0.015 -0.015 -0.006 0.012 0.013 0.018 + 0.024 0.027 0.042 0.049 0.058 0.064 0.068 0.077 + 0.084 0.101 0.112 0.116 0.120 0.122 0.124 0.128 + 0.130 0.133 0.142 0.148 0.154 0.160 0.164 0.172 + 0.185 0.197 0.208 0.218 0.220 0.226 0.247 0.256 + 0.273 0.289 0.296 0.306 0.309 0.322 0.331 0.336 + 0.347 0.354 0.376 0.396 0.418 0.438 0.456 0.461 + 0.477 0.512 0.521 0.525 0.534 0.547 0.549 0.561 + 0.568 0.574 0.579 0.586 0.592 0.620 0.626 0.632 + 0.638 0.652 0.654 0.671 0.676 0.691 0.699 0.709 + 0.725 0.757 0.772 0.775 0.808 0.836 0.842 0.867 + 0.889 0.908 0.916 0.946 0.965 1.013 1.030 1.036 + 1.067 1.069 1.079 1.094 1.106 1.114 1.136 1.141 + 1.157 1.164 1.187 1.189 1.199 1.217 1.229 1.256 + 1.271 1.291 1.297 1.315 1.324 1.326 1.340 1.349 + 1.359 1.364 1.379 1.397 1.418 1.433 1.444 1.454 + 1.470 1.482 1.486 1.513 1.527 1.545 1.552 1.571 + 1.584 1.589 1.604 1.622 1.636 1.676 1.700 1.730 + 1.831 1.847 1.955 2.135 2.270 2.364 2.423 2.438 + 2.490 2.514 2.528 2.548 2.576 2.590 2.620 2.671 + 2.698 2.755 2.774 2.804 2.813 2.837 2.877 2.881 + 2.904 2.920 2.923 2.953 2.965 2.990 3.008 3.019 + 3.046 3.072 3.081 3.126 3.139 3.153 3.183 3.193 + 3.203 3.246 3.253 3.273 3.278 3.296 3.297 3.344 + 3.369 3.376 3.378 3.390 3.436 3.437 3.469 3.486 + 3.506 3.526 3.544 3.567 3.589 3.611 3.632 3.655 + 3.682 3.714 3.730 3.736 3.779 3.782 3.821 3.848 + 3.859 3.885 3.887 3.908 3.921 3.952 3.966 3.991 + 3.997 4.026 4.039 4.056 4.094 4.132 4.141 4.153 + 4.172 4.185 4.213 4.230 4.256 4.294 4.305 4.319 + 4.348 4.351 4.376 4.383 4.412 4.433 4.452 4.468 + 4.500 4.526 4.573 4.593 4.600 4.630 4.665 4.709 + 4.867 4.881 5.024 5.088 5.130 5.210 5.266 5.310 + 5.379 5.443 5.501 5.513 5.532 5.566 5.591 5.606 + 5.626 5.645 5.658 5.681 6.172 6.366 6.896 6.928 + 6.989 7.299 7.388 7.611 23.971 24.140 24.166 24.286 + 24.433 49.936 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.638584 -0.028781 + 2 C -0.193481 0.648723 + 3 C -0.602824 -0.025881 + 4 C -0.047613 -0.067404 + 5 C -0.589058 0.004258 + 6 O -0.298306 0.371708 + 7 H 0.209268 0.040690 + 8 H 0.230191 0.012011 + 9 H 0.201615 0.002959 + 10 H 0.273404 -0.036814 + 11 H 0.205088 0.007402 + 12 H 0.195332 0.027490 + 13 H 0.223179 0.004572 + 14 H 0.228101 0.027062 + 15 H 0.217572 0.004732 + 16 H 0.181495 0.000353 + 17 H 0.204622 0.006920 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0401 Y -2.8212 Z 0.1576 + Tot 3.4851 + Quadrupole Moments (Debye-Ang) + XX -39.7972 XY -4.0763 YY -43.5983 + XZ 0.7498 YZ 0.0870 ZZ -38.9346 + Octopole Moments (Debye-Ang^2) + XXX 2.6500 XXY -4.6631 XYY -5.4199 + YYY -2.4118 XXZ -0.3171 XYZ 0.4454 + YYZ -1.6743 XZZ 1.8611 YZZ 1.3343 + ZZZ -2.7718 + Hexadecapole Moments (Debye-Ang^3) + XXXX -525.4702 XXXY 1.3159 XXYY -157.6009 + XYYY 0.2225 YYYY -350.6304 XXXZ 6.8854 + XXYZ -0.0350 XYYZ -0.1888 YYYZ -3.5161 + XXZZ -106.1769 XYZZ 1.9584 YYZZ -75.5596 + XZZZ -6.0037 YZZZ -0.9342 ZZZZ -91.8639 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.7958281 4.5020773 3.1649845 -2.4866297 -3.8138365 -6.4726388 + 2 2.4410142 0.9894463 -1.8512856 5.6675948 2.2370968 -14.3368291 + 3 -0.0979135 2.2652026 -0.8811504 -4.1578214 0.6499279 3.2585180 + 7 8 9 10 11 12 + 1 3.8502990 0.2610421 -1.5870084 -1.4354909 1.0247252 3.7636738 + 2 1.0885297 0.9032850 3.5630510 -0.0842419 -0.8098534 -0.6505332 + 3 0.7256783 -3.7857045 1.0126768 4.8569294 -3.7317078 1.3067344 + 13 14 15 16 17 + 1 -1.1769741 1.5343141 -0.8851710 0.9395477 -3.9787424 + 2 -3.8655366 0.1120129 0.4443981 3.7503789 0.4014723 + 3 1.0025237 -4.3355098 3.9898933 -0.6064303 -1.4718466 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002843 -0.0000376 0.0001012 -0.0000863 0.0001156 0.0000252 + 2 0.0000643 -0.0003356 0.0002069 0.0006789 -0.0000633 -0.0005998 + 3 -0.0000537 0.0001228 -0.0001445 -0.0003516 0.0000602 0.0003352 + 7 8 9 10 11 12 + 1 0.0000209 -0.0000185 0.0001859 -0.0001135 -0.0000815 0.0000181 + 2 0.0000130 0.0000614 0.0000246 0.0000494 -0.0000921 -0.0000409 + 3 0.0000590 0.0000335 0.0000828 -0.0000288 0.0000128 -0.0000288 + 13 14 15 16 17 + 1 0.0000058 -0.0000825 0.0000774 -0.0003836 -0.0000309 + 2 -0.0001030 -0.0000004 -0.0000311 0.0001203 0.0000473 + 3 0.0000213 0.0001174 0.0000131 -0.0001879 -0.0000630 + Max gradient component = 6.789E-04 + RMS gradient = 1.829E-04 + Gradient time: CPU 132.10 s wall 131.92 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.986903 Powell + 0.013097 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3625624714 -1.3883350033 0.1342672331 + 2 C -0.8753871696 -0.0754689382 -0.4080849357 + 3 C -1.6159002266 1.1555103013 0.0216932173 + 4 C 0.9886143883 0.2191022888 0.4196364550 + 5 C 1.7615085686 -0.9770801777 -0.1158454178 + 6 O 1.2593008825 1.3681127289 0.0340850824 + 7 H -2.4178353966 -1.5335347392 -0.1512006512 + 8 H -1.3268296477 -1.3993030514 1.2334229371 + 9 H -0.7967376792 -2.2437564231 -0.2483320726 + 10 H -0.5219768161 -0.0791200790 -1.4417596694 + 11 H -1.7396924530 1.1734263442 1.1140666036 + 12 H -2.6242049198 1.1598960926 -0.4233401354 + 13 H -1.0876585516 2.0627586584 -0.2850509149 + 14 H 0.5334631459 0.0803908419 1.4283705574 + 15 H 1.8732518212 -0.8951929731 -1.2030600879 + 16 H 1.2869966333 -1.9287434886 0.1452844608 + 17 H 2.7649028186 -0.9597905599 0.3303495001 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185718139 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.989827 Powell + 0.010173 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.005915 0.003660 0.008722 0.009727 0.024371 0.028490 + 0.035217 0.037476 0.040671 0.052199 0.054775 0.057987 + 0.059205 0.059682 0.061959 0.062565 0.071937 0.078903 + 0.094735 0.100289 0.111878 0.114694 0.125102 0.144165 + 0.146997 0.153832 0.159939 0.160001 0.160048 0.181157 + 0.296188 0.306958 0.320891 0.326325 0.334736 0.335436 + 0.337499 0.338708 0.339467 0.339770 0.339872 0.343701 + 0.345222 0.348221 0.806826 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000058 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00001105 + Step Taken. Stepsize is 0.033013 + + Maximum Tolerance Cnvgd? + Gradient 0.000393 0.000300 NO + Displacement 0.011480 0.001200 NO + Energy change 0.000071 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.042795 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3643649501 -1.3887872249 0.1318149248 + 2 C -0.8744087495 -0.0748174811 -0.4067950964 + 3 C -1.6156002342 1.1552128763 0.0250642128 + 4 C 0.9882719237 0.2195697705 0.4160057050 + 5 C 1.7630799785 -0.9779414219 -0.1137919037 + 6 O 1.2579199250 1.3675718460 0.0241023027 + 7 H -2.4185587645 -1.5323660081 -0.1584794702 + 8 H -1.3329283329 -1.4022278126 1.2310030868 + 9 H -0.7981755119 -2.2444067773 -0.2498367638 + 10 H -0.5224992075 -0.0772387150 -1.4410240602 + 11 H -1.7341766074 1.1747818758 1.1179285006 + 12 H -2.6259300118 1.1571007601 -0.4153557082 + 13 H -1.0908203806 2.0633906391 -0.2852797754 + 14 H 0.5356838587 0.0860511098 1.4262764813 + 15 H 1.8773284532 -0.8988657319 -1.2009626583 + 16 H 1.2892485239 -1.9295527150 0.1484983811 + 17 H 2.7651830142 -0.9586031671 0.3353340031 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.5424022912 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9162 shell pairs + There are 47598 function pairs ( 57305 Cartesian) + Smallest overlap matrix eigenvalue = 2.32E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1862499717 9.07E-05 Done DIIS. Switching to GDM + 2 -272.1857233373 8.06E-04 Normal BFGS step + 3 -272.1857257041 3.63E-04 Normal BFGS step + 4 -272.1857261948 4.63E-04 Normal BFGS step + 5 -272.1857266107 1.04E-04 Normal BFGS step + 6 -272.1857266554 5.02E-05 Normal BFGS step + 7 -272.1857266712 1.31E-05 Normal BFGS step + 8 -272.1857266734 8.24E-06 Normal BFGS step + 9 -272.1857266738 6.65E-06 Normal BFGS step + 10 -272.1857266740 4.28E-06 Normal BFGS step + 11 -272.1857266740 2.06E-06 Normal BFGS step + 12 -272.1857266741 8.09E-07 Normal BFGS step + 13 -272.1857266741 3.03E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.922503765905414E-008 + 14 -272.1857266741 6.50E-08 Normal BFGS step + 15 -272.1857266741 2.49E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.922503765905414E-008 + 16 -272.1857266740 5.78E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1977.17 s wall 1983.91 s + SCF energy in the final basis set = -272.1857266740 + Total energy in the final basis set = -272.1857266740 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.545 -10.573 -10.547 -10.509 -10.495 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.687 -0.658 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.474 -0.459 -0.437 -0.430 -0.429 -0.328 + -0.279 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.020 0.026 + 0.030 0.039 0.052 0.056 0.066 0.067 0.079 0.085 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.132 + 0.134 0.142 0.149 0.156 0.161 0.166 0.172 0.184 + 0.193 0.205 0.217 0.219 0.225 0.246 0.252 0.271 + 0.286 0.291 0.300 0.305 0.315 0.327 0.334 0.344 + 0.354 0.375 0.393 0.415 0.437 0.456 0.460 0.475 + 0.498 0.517 0.522 0.531 0.544 0.547 0.559 0.564 + 0.574 0.577 0.584 0.589 0.615 0.617 0.625 0.626 + 0.643 0.653 0.671 0.674 0.689 0.695 0.707 0.721 + 0.757 0.769 0.774 0.802 0.833 0.836 0.864 0.887 + 0.906 0.914 0.942 0.961 1.010 1.026 1.034 1.063 + 1.067 1.075 1.090 1.101 1.108 1.133 1.135 1.151 + 1.157 1.178 1.181 1.192 1.209 1.221 1.243 1.265 + 1.282 1.291 1.311 1.315 1.319 1.325 1.336 1.346 + 1.358 1.374 1.387 1.409 1.426 1.441 1.451 1.467 + 1.477 1.479 1.510 1.523 1.534 1.544 1.564 1.578 + 1.581 1.598 1.611 1.626 1.662 1.689 1.721 1.817 + 1.834 1.950 2.121 2.270 2.353 2.414 2.428 2.481 + 2.505 2.519 2.542 2.573 2.580 2.587 2.663 2.674 + 2.696 2.716 2.773 2.786 2.796 2.843 2.863 2.890 + 2.909 2.918 2.945 2.945 2.983 2.998 3.010 3.030 + 3.068 3.075 3.121 3.129 3.152 3.172 3.183 3.190 + 3.225 3.243 3.255 3.273 3.286 3.290 3.329 3.356 + 3.364 3.377 3.382 3.420 3.429 3.452 3.483 3.504 + 3.509 3.542 3.559 3.579 3.599 3.616 3.629 3.647 + 3.693 3.706 3.722 3.748 3.773 3.794 3.827 3.860 + 3.876 3.885 3.900 3.921 3.943 3.954 3.987 3.993 + 4.018 4.032 4.052 4.069 4.129 4.131 4.153 4.159 + 4.178 4.184 4.213 4.244 4.268 4.282 4.290 4.307 + 4.342 4.368 4.380 4.403 4.420 4.443 4.454 4.479 + 4.512 4.545 4.548 4.562 4.595 4.614 4.665 4.781 + 4.804 5.018 5.053 5.111 5.167 5.237 5.292 5.369 + 5.392 5.416 5.464 5.512 5.560 5.590 5.606 5.618 + 5.639 5.658 5.689 6.170 6.388 6.872 6.899 6.995 + 7.281 7.397 7.625 23.963 24.141 24.161 24.268 24.435 + 49.938 + + Beta MOs + -- Occupied -- +-19.534 -10.575 -10.534 -10.509 -10.496 -10.493 -1.118 -0.902 + -0.830 -0.796 -0.674 -0.649 -0.548 -0.545 -0.519 -0.500 + -0.490 -0.477 -0.468 -0.455 -0.434 -0.430 -0.390 -0.318 + -- Virtual -- + -0.073 -0.031 -0.015 -0.015 -0.006 0.011 0.013 0.018 + 0.024 0.027 0.042 0.049 0.058 0.064 0.068 0.077 + 0.084 0.101 0.112 0.116 0.120 0.122 0.124 0.128 + 0.130 0.133 0.141 0.148 0.154 0.160 0.164 0.171 + 0.185 0.197 0.208 0.218 0.219 0.226 0.247 0.256 + 0.273 0.289 0.296 0.306 0.309 0.321 0.331 0.336 + 0.347 0.354 0.376 0.396 0.418 0.438 0.456 0.461 + 0.477 0.512 0.520 0.525 0.534 0.547 0.549 0.561 + 0.568 0.574 0.579 0.586 0.592 0.620 0.626 0.632 + 0.637 0.652 0.654 0.671 0.676 0.691 0.698 0.709 + 0.726 0.757 0.771 0.775 0.808 0.836 0.843 0.868 + 0.888 0.907 0.916 0.946 0.966 1.013 1.030 1.036 + 1.068 1.069 1.079 1.094 1.106 1.113 1.135 1.142 + 1.157 1.163 1.187 1.189 1.198 1.217 1.229 1.256 + 1.272 1.291 1.296 1.315 1.324 1.326 1.339 1.348 + 1.359 1.364 1.378 1.397 1.418 1.432 1.444 1.454 + 1.470 1.483 1.486 1.513 1.527 1.545 1.551 1.570 + 1.584 1.589 1.604 1.621 1.636 1.675 1.701 1.730 + 1.831 1.847 1.954 2.135 2.269 2.363 2.422 2.437 + 2.490 2.514 2.528 2.548 2.576 2.590 2.620 2.672 + 2.698 2.755 2.773 2.804 2.812 2.836 2.877 2.881 + 2.904 2.920 2.923 2.953 2.964 2.990 3.008 3.019 + 3.046 3.072 3.081 3.126 3.139 3.153 3.183 3.193 + 3.203 3.247 3.253 3.274 3.279 3.297 3.298 3.343 + 3.368 3.376 3.379 3.391 3.436 3.437 3.469 3.486 + 3.507 3.526 3.544 3.568 3.589 3.610 3.632 3.655 + 3.682 3.714 3.731 3.735 3.780 3.783 3.822 3.847 + 3.859 3.885 3.887 3.908 3.921 3.953 3.966 3.992 + 3.996 4.026 4.039 4.055 4.094 4.132 4.141 4.153 + 4.171 4.185 4.213 4.230 4.256 4.294 4.305 4.319 + 4.348 4.352 4.376 4.382 4.412 4.433 4.452 4.467 + 4.500 4.525 4.573 4.593 4.600 4.631 4.663 4.708 + 4.866 4.879 5.025 5.089 5.131 5.210 5.266 5.310 + 5.379 5.442 5.500 5.512 5.532 5.566 5.591 5.606 + 5.625 5.645 5.657 5.681 6.170 6.363 6.896 6.928 + 6.988 7.300 7.388 7.611 23.971 24.140 24.165 24.285 + 24.432 49.935 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.637820 -0.028199 + 2 C -0.195204 0.643978 + 3 C -0.602535 -0.025479 + 4 C -0.049004 -0.067587 + 5 C -0.589254 0.004374 + 6 O -0.297379 0.375699 + 7 H 0.209198 0.040541 + 8 H 0.230115 0.011753 + 9 H 0.201250 0.002934 + 10 H 0.274346 -0.036458 + 11 H 0.205620 0.007494 + 12 H 0.195145 0.027195 + 13 H 0.223347 0.004399 + 14 H 0.229206 0.027519 + 15 H 0.217394 0.004695 + 16 H 0.181319 0.000302 + 17 H 0.204257 0.006841 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0395 Y -2.8177 Z 0.1748 + Tot 3.4828 + Quadrupole Moments (Debye-Ang) + XX -39.7905 XY -4.0645 YY -43.5873 + XZ 0.7794 YZ 0.1231 ZZ -38.9374 + Octopole Moments (Debye-Ang^2) + XXX 2.6567 XXY -4.6408 XYY -5.4050 + YYY -2.3985 XXZ -0.2434 XYZ 0.4838 + YYZ -1.5774 XZZ 1.8617 YZZ 1.3387 + ZZZ -2.6238 + Hexadecapole Moments (Debye-Ang^3) + XXXX -525.8160 XXXY 1.4103 XXYY -157.6414 + XYYY 0.2523 YYYY -350.6781 XXXZ 7.2218 + XXYZ 0.0799 XYYZ -0.0515 YYYZ -3.3627 + XXZZ -106.2004 XYZZ 1.9725 YYZZ -75.4984 + XZZZ -5.7567 YZZZ -0.8106 ZZZZ -91.6439 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.7918438 4.5088673 3.1627926 -2.5150265 -3.8075228 -6.4551265 + 2 2.4331890 0.9871316 -1.8321029 5.6220740 2.2485506 -14.2943108 + 3 -0.1062489 2.2551933 -0.8924491 -4.1746611 0.6479679 3.3316605 + 7 8 9 10 11 12 + 1 3.8460801 0.2763866 -1.5842817 -1.4301813 1.0051167 3.7701756 + 2 1.0862687 0.9121597 3.5644748 -0.0896694 -0.8172986 -0.6428181 + 3 0.7426631 -3.7835500 1.0104877 4.8591812 -3.7359481 1.2881721 + 13 14 15 16 17 + 1 -1.1643976 1.5274133 -0.8944375 0.9335682 -3.9712701 + 2 -3.8687833 0.0923776 0.4543523 3.7504678 0.3939368 + 3 1.0123805 -4.3430064 3.9863605 -0.6131096 -1.4850938 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001177 -0.0002470 0.0000401 0.0002487 0.0001192 0.0000044 + 2 -0.0000401 -0.0001183 0.0000067 0.0005565 -0.0001518 -0.0003533 + 3 -0.0000884 0.0000468 -0.0000132 -0.0000441 0.0000689 0.0001859 + 7 8 9 10 11 12 + 1 0.0000103 -0.0000140 0.0001132 -0.0000398 -0.0000503 0.0000068 + 2 -0.0000046 -0.0000106 -0.0000290 0.0000112 -0.0000283 -0.0000074 + 3 0.0000325 0.0000070 0.0001442 -0.0000112 -0.0000188 -0.0000509 + 13 14 15 16 17 + 1 0.0000169 -0.0000654 0.0000445 -0.0002676 -0.0000376 + 2 -0.0000091 0.0000295 -0.0000259 0.0001280 0.0000463 + 3 -0.0000025 -0.0000262 0.0000054 -0.0002434 0.0000079 + Max gradient component = 5.565E-04 + RMS gradient = 1.314E-04 + Gradient time: CPU 130.98 s wall 131.19 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.644682 Powell + 0.355318 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3643649501 -1.3887872249 0.1318149248 + 2 C -0.8744087495 -0.0748174811 -0.4067950964 + 3 C -1.6156002342 1.1552128763 0.0250642128 + 4 C 0.9882719237 0.2195697705 0.4160057050 + 5 C 1.7630799785 -0.9779414219 -0.1137919037 + 6 O 1.2579199250 1.3675718460 0.0241023027 + 7 H -2.4185587645 -1.5323660081 -0.1584794702 + 8 H -1.3329283329 -1.4022278126 1.2310030868 + 9 H -0.7981755119 -2.2444067773 -0.2498367638 + 10 H -0.5224992075 -0.0772387150 -1.4410240602 + 11 H -1.7341766074 1.1747818758 1.1179285006 + 12 H -2.6259300118 1.1571007601 -0.4153557082 + 13 H -1.0908203806 2.0633906391 -0.2852797754 + 14 H 0.5356838587 0.0860511098 1.4262764813 + 15 H 1.8773284532 -0.8988657319 -1.2009626583 + 16 H 1.2892485239 -1.9295527150 0.1484983811 + 17 H 2.7651830142 -0.9586031671 0.3353340031 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185726674 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.905722 Powell + 0.094278 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.007856 0.003658 0.007423 0.009724 0.023523 0.027076 + 0.035172 0.037523 0.040609 0.052191 0.054728 0.057954 + 0.059249 0.059690 0.062043 0.062622 0.071514 0.078132 + 0.094674 0.099925 0.111877 0.114700 0.125100 0.144146 + 0.146163 0.153180 0.159933 0.159983 0.160030 0.181060 + 0.296035 0.306936 0.320847 0.326328 0.334732 0.335435 + 0.337483 0.338543 0.339466 0.339769 0.339852 0.343701 + 0.345224 0.348220 0.804412 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000315 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000982 + Step Taken. Stepsize is 0.045411 + + Maximum Tolerance Cnvgd? + Gradient 0.000251 0.000300 YES + Displacement 0.015363 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.061317 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3665608778 -1.3898043652 0.1267302020 + 2 C -0.8766758643 -0.0745589830 -0.4084816744 + 3 C -1.6159626982 1.1544993817 0.0294585535 + 4 C 0.9911486847 0.2222372425 0.4121938685 + 5 C 1.7648656186 -0.9790571235 -0.1092666056 + 6 O 1.2588053872 1.3671686481 0.0104757558 + 7 H -2.4200139643 -1.5337519506 -0.1663203956 + 8 H -1.3371130373 -1.4054467384 1.2259467819 + 9 H -0.7988497353 -2.2441723609 -0.2557904477 + 10 H -0.5250645644 -0.0738120303 -1.4427761776 + 11 H -1.7288936177 1.1719227987 1.1229849570 + 12 H -2.6286446045 1.1575806975 -0.4055165743 + 13 H -1.0929226134 2.0634397214 -0.2817037552 + 14 H 0.5390037417 0.0958772191 1.4235872341 + 15 H 1.8778030078 -0.9077387258 -1.1970908332 + 16 H 1.2908967459 -1.9283694768 0.1611005214 + 17 H 2.7674313182 -0.9571421321 0.3389707514 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.4555065325 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9162 shell pairs + There are 47598 function pairs ( 57305 Cartesian) + Smallest overlap matrix eigenvalue = 2.31E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1843233145 1.37E-04 Done DIIS. Switching to GDM + 2 -272.1857258480 9.27E-04 Normal BFGS step + 3 -272.1857294379 5.09E-04 Normal BFGS step + 4 -272.1857308714 4.84E-04 Normal BFGS step + 5 -272.1857312813 6.05E-05 Normal BFGS step + 6 -272.1857313568 5.78E-05 Normal BFGS step + 7 -272.1857313802 3.39E-05 Normal BFGS step + 8 -272.1857313851 1.06E-05 Normal BFGS step + 9 -272.1857313857 3.48E-06 Normal BFGS step + 10 -272.1857313859 1.38E-06 Normal BFGS step + 11 -272.1857313859 6.91E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.038782813054308E-009 + 12 -272.1857313859 4.80E-07 Normal BFGS step + 13 -272.1857313859 3.38E-07 Normal BFGS step + 14 -272.1857313860 1.91E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.420097888923168E-009 + 15 -272.1857313859 5.07E-08 Normal BFGS step + 16 -272.1857313859 1.59E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.420097888923168E-009 + 17 -272.1857313857 4.87E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 2097.48 s wall 2099.70 s + SCF energy in the final basis set = -272.1857313857 + Total energy in the final basis set = -272.1857313857 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.545 -10.574 -10.546 -10.509 -10.495 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.658 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.474 -0.458 -0.437 -0.430 -0.429 -0.328 + -0.279 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.020 0.026 + 0.030 0.038 0.051 0.056 0.066 0.067 0.079 0.085 + 0.097 0.103 0.114 0.119 0.123 0.125 0.127 0.132 + 0.134 0.142 0.149 0.156 0.161 0.166 0.171 0.185 + 0.193 0.206 0.217 0.219 0.225 0.246 0.252 0.271 + 0.286 0.291 0.300 0.305 0.315 0.327 0.334 0.343 + 0.354 0.375 0.393 0.415 0.436 0.456 0.460 0.475 + 0.498 0.518 0.522 0.531 0.544 0.547 0.559 0.564 + 0.574 0.577 0.584 0.588 0.615 0.617 0.625 0.626 + 0.643 0.653 0.671 0.674 0.689 0.695 0.707 0.722 + 0.757 0.769 0.773 0.802 0.833 0.836 0.864 0.886 + 0.906 0.913 0.941 0.961 1.009 1.027 1.035 1.064 + 1.066 1.076 1.090 1.100 1.107 1.133 1.134 1.151 + 1.156 1.178 1.181 1.192 1.209 1.220 1.242 1.267 + 1.282 1.290 1.311 1.314 1.319 1.325 1.336 1.346 + 1.359 1.374 1.387 1.409 1.425 1.440 1.451 1.467 + 1.477 1.479 1.510 1.522 1.534 1.543 1.563 1.577 + 1.581 1.598 1.611 1.626 1.662 1.689 1.720 1.817 + 1.833 1.950 2.120 2.271 2.353 2.414 2.428 2.481 + 2.504 2.519 2.542 2.573 2.580 2.587 2.664 2.674 + 2.696 2.716 2.774 2.786 2.796 2.843 2.863 2.890 + 2.909 2.917 2.944 2.945 2.983 2.998 3.010 3.029 + 3.067 3.075 3.121 3.129 3.151 3.171 3.182 3.190 + 3.226 3.243 3.255 3.273 3.285 3.290 3.328 3.355 + 3.363 3.377 3.382 3.420 3.429 3.451 3.482 3.503 + 3.508 3.542 3.559 3.577 3.598 3.615 3.628 3.646 + 3.692 3.705 3.722 3.748 3.772 3.793 3.827 3.859 + 3.875 3.884 3.900 3.921 3.943 3.954 3.987 3.992 + 4.018 4.032 4.051 4.069 4.129 4.130 4.152 4.158 + 4.178 4.183 4.212 4.244 4.269 4.282 4.288 4.306 + 4.342 4.368 4.380 4.402 4.419 4.443 4.454 4.479 + 4.511 4.544 4.548 4.562 4.595 4.614 4.664 4.781 + 4.805 5.017 5.053 5.111 5.166 5.237 5.292 5.369 + 5.392 5.416 5.464 5.512 5.560 5.590 5.606 5.618 + 5.639 5.657 5.689 6.170 6.389 6.872 6.900 6.996 + 7.281 7.397 7.625 23.963 24.141 24.161 24.268 24.436 + 49.938 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.493 -1.118 -0.902 + -0.830 -0.795 -0.673 -0.649 -0.548 -0.545 -0.519 -0.500 + -0.490 -0.477 -0.468 -0.454 -0.434 -0.430 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.015 -0.015 -0.006 0.011 0.013 0.018 + 0.024 0.027 0.042 0.049 0.058 0.064 0.068 0.077 + 0.084 0.101 0.111 0.116 0.120 0.122 0.124 0.128 + 0.130 0.133 0.141 0.148 0.154 0.160 0.164 0.171 + 0.185 0.197 0.208 0.218 0.219 0.226 0.247 0.256 + 0.273 0.289 0.296 0.306 0.309 0.321 0.332 0.336 + 0.347 0.354 0.377 0.396 0.418 0.438 0.457 0.461 + 0.477 0.512 0.520 0.525 0.534 0.547 0.549 0.561 + 0.569 0.574 0.579 0.586 0.592 0.620 0.626 0.632 + 0.637 0.652 0.654 0.671 0.677 0.691 0.698 0.709 + 0.726 0.757 0.771 0.774 0.808 0.836 0.843 0.868 + 0.888 0.907 0.915 0.946 0.966 1.012 1.031 1.037 + 1.068 1.069 1.080 1.094 1.105 1.112 1.135 1.142 + 1.157 1.162 1.186 1.189 1.197 1.217 1.229 1.256 + 1.273 1.292 1.296 1.316 1.324 1.326 1.339 1.348 + 1.359 1.365 1.378 1.397 1.418 1.432 1.443 1.454 + 1.469 1.483 1.485 1.513 1.527 1.545 1.551 1.570 + 1.584 1.589 1.604 1.621 1.636 1.675 1.701 1.729 + 1.832 1.847 1.954 2.135 2.269 2.363 2.422 2.437 + 2.490 2.514 2.528 2.548 2.576 2.591 2.620 2.673 + 2.699 2.755 2.773 2.805 2.812 2.836 2.877 2.882 + 2.904 2.919 2.924 2.952 2.964 2.990 3.008 3.019 + 3.046 3.072 3.081 3.126 3.139 3.153 3.182 3.193 + 3.202 3.246 3.254 3.273 3.279 3.296 3.298 3.342 + 3.367 3.376 3.378 3.390 3.435 3.437 3.468 3.485 + 3.506 3.525 3.544 3.567 3.588 3.609 3.632 3.654 + 3.681 3.713 3.730 3.735 3.779 3.783 3.821 3.847 + 3.858 3.885 3.886 3.908 3.921 3.953 3.966 3.992 + 3.996 4.026 4.039 4.055 4.094 4.131 4.141 4.152 + 4.171 4.185 4.212 4.229 4.255 4.294 4.305 4.317 + 4.348 4.351 4.376 4.382 4.411 4.433 4.452 4.468 + 4.500 4.524 4.573 4.592 4.599 4.631 4.663 4.709 + 4.867 4.880 5.024 5.089 5.130 5.209 5.266 5.310 + 5.379 5.442 5.500 5.513 5.532 5.566 5.591 5.606 + 5.625 5.645 5.656 5.681 6.170 6.364 6.896 6.928 + 6.988 7.300 7.388 7.611 23.971 24.140 24.165 24.285 + 24.433 49.935 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.638319 -0.028399 + 2 C -0.196701 0.647165 + 3 C -0.602256 -0.025635 + 4 C -0.048575 -0.067687 + 5 C -0.589763 0.004189 + 6 O -0.297471 0.372773 + 7 H 0.209207 0.040905 + 8 H 0.230441 0.011757 + 9 H 0.201165 0.003040 + 10 H 0.275142 -0.036572 + 11 H 0.205498 0.007646 + 12 H 0.195132 0.027413 + 13 H 0.223709 0.004362 + 14 H 0.229402 0.027205 + 15 H 0.217411 0.004722 + 16 H 0.181668 0.000329 + 17 H 0.204308 0.006787 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0326 Y -2.8169 Z 0.1997 + Tot 3.4794 + Quadrupole Moments (Debye-Ang) + XX -39.7801 XY -4.0676 YY -43.5863 + XZ 0.8224 YZ 0.1727 ZZ -38.9418 + Octopole Moments (Debye-Ang^2) + XXX 2.6834 XXY -4.6536 XYY -5.3952 + YYY -2.3846 XXZ -0.1236 XYZ 0.5416 + YYZ -1.4373 XZZ 1.8627 YZZ 1.3293 + ZZZ -2.4082 + Hexadecapole Moments (Debye-Ang^3) + XXXX -526.6808 XXXY 1.2727 XXYY -157.8245 + XYYY 0.1358 YYYY -350.9511 XXXZ 7.4235 + XXYZ 0.2117 XYYZ 0.0692 YYYZ -3.1847 + XXZZ -106.3833 XYZZ 1.9355 YYZZ -75.4501 + XZZZ -5.6478 YZZZ -0.6696 ZZZZ -91.4788 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.7969586 4.5041350 3.1529977 -2.5238356 -3.8112201 -6.4314554 + 2 2.4312830 0.9967059 -1.8220298 5.5956877 2.2582494 -14.2677667 + 3 -0.1190524 2.2628251 -0.9129805 -4.2331969 0.6424667 3.4656149 + 7 8 9 10 11 12 + 1 3.8414814 0.2798313 -1.5888079 -1.4276690 0.9839859 3.7765621 + 2 1.0884918 0.9179990 3.5575638 -0.1037261 -0.8113961 -0.6465915 + 3 0.7557895 -3.7786540 1.0145927 4.8640206 -3.7391576 1.2652201 + 13 14 15 16 17 + 1 -1.1567719 1.5248995 -0.8870697 0.9358926 -3.9699144 + 2 -3.8700625 0.0646048 0.4822108 3.7426789 0.3860978 + 3 1.0085560 -4.3454585 3.9834742 -0.6480181 -1.4860419 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000828 0.0000189 -0.0000330 -0.0000051 0.0001852 0.0000195 + 2 -0.0000059 -0.0000535 -0.0000456 -0.0000105 -0.0000350 0.0000258 + 3 -0.0000414 0.0000642 0.0000599 -0.0000812 0.0001277 -0.0000226 + 7 8 9 10 11 12 + 1 0.0000040 -0.0000077 0.0001210 -0.0000153 -0.0000276 0.0000009 + 2 -0.0000088 -0.0000087 -0.0000516 -0.0000057 -0.0000101 0.0000206 + 3 -0.0000228 0.0000035 0.0001183 -0.0000222 -0.0000176 -0.0000341 + 13 14 15 16 17 + 1 0.0000069 0.0000293 0.0000086 -0.0002361 0.0000134 + 2 0.0000080 0.0000176 0.0000457 0.0001336 -0.0000157 + 3 -0.0000121 0.0000032 0.0000125 -0.0001855 0.0000501 + Max gradient component = 2.361E-04 + RMS gradient = 6.760E-05 + Gradient time: CPU 131.34 s wall 131.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.902779 Powell + 0.097221 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3665608778 -1.3898043652 0.1267302020 + 2 C -0.8766758643 -0.0745589830 -0.4084816744 + 3 C -1.6159626982 1.1544993817 0.0294585535 + 4 C 0.9911486847 0.2222372425 0.4121938685 + 5 C 1.7648656186 -0.9790571235 -0.1092666056 + 6 O 1.2588053872 1.3671686481 0.0104757558 + 7 H -2.4200139643 -1.5337519506 -0.1663203956 + 8 H -1.3371130373 -1.4054467384 1.2259467819 + 9 H -0.7988497353 -2.2441723609 -0.2557904477 + 10 H -0.5250645644 -0.0738120303 -1.4427761776 + 11 H -1.7288936177 1.1719227987 1.1229849570 + 12 H -2.6286446045 1.1575806975 -0.4055165743 + 13 H -1.0929226134 2.0634397214 -0.2817037552 + 14 H 0.5390037417 0.0958772191 1.4235872341 + 15 H 1.8778030078 -0.9077387258 -1.1970908332 + 16 H 1.2908967459 -1.9283694768 0.1611005214 + 17 H 2.7674313182 -0.9571421321 0.3389707514 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185731386 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.963821 Powell + 0.036179 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.007694 0.003039 0.007139 0.009755 0.023157 0.026861 + 0.035185 0.037466 0.040627 0.052186 0.054755 0.057949 + 0.059226 0.059688 0.061713 0.062591 0.071408 0.078089 + 0.094468 0.099916 0.111855 0.114700 0.125087 0.144098 + 0.145721 0.153157 0.159933 0.159979 0.160026 0.181062 + 0.296026 0.306910 0.320846 0.326326 0.334731 0.335435 + 0.337482 0.338531 0.339465 0.339769 0.339844 0.343701 + 0.345220 0.348218 0.804413 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000409 + Step Taken. Stepsize is 0.028053 + + Maximum Tolerance Cnvgd? + Gradient 0.000121 0.000300 YES + Displacement 0.011394 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.031750 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3670740228 -1.3897666901 0.1242509865 + 2 C -0.8762335526 -0.0739794282 -0.4088141398 + 3 C -1.6153846858 1.1545359299 0.0308727953 + 4 C 0.9904918937 0.2221406709 0.4113918460 + 5 C 1.7651313049 -0.9797179327 -0.1074581281 + 6 O 1.2576752519 1.3664525148 0.0072458117 + 7 H -2.4201070625 -1.5328803524 -0.1706859722 + 8 H -1.3393552229 -1.4066823966 1.2234741038 + 9 H -0.7994816299 -2.2440738271 -0.2585441545 + 10 H -0.5250340074 -0.0718250305 -1.4432128012 + 11 H -1.7220200253 1.1737725466 1.1250250146 + 12 H -2.6305904665 1.1546243502 -0.3981326092 + 13 H -1.0960104927 2.0639794747 -0.2847888273 + 14 H 0.5388323744 0.0979309677 1.4232797340 + 15 H 1.8768368246 -0.9118952070 -1.1956360305 + 16 H 1.2934294360 -1.9290551891 0.1667198479 + 17 H 2.7681470099 -0.9546885784 0.3395146851 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.4781526964 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9162 shell pairs + There are 47598 function pairs ( 57305 Cartesian) + Smallest overlap matrix eigenvalue = 2.31E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1856678130 4.44E-05 Done DIIS. Switching to GDM + 2 -272.1857338158 2.72E-04 Normal BFGS step + 3 -272.1857346671 1.10E-04 Normal BFGS step + 4 -272.1857347020 2.74E-04 Normal BFGS step + 5 -272.1857348035 1.99E-05 Normal BFGS step + 6 -272.1857348103 1.94E-05 Normal BFGS step + 7 -272.1857348138 1.20E-05 Normal BFGS step + 8 -272.1857348145 2.11E-06 Normal BFGS step + 9 -272.1857348145 1.51E-06 Normal BFGS step + 10 -272.1857348146 1.07E-06 Normal BFGS step + 11 -272.1857348146 6.41E-07 Normal BFGS step + 12 -272.1857348146 3.85E-07 Normal BFGS step + 13 -272.1857348146 1.86E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 14 -272.1857348146 4.16E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 15 -272.1857348145 1.92E-08 Normal BFGS step + 16 -272.1857348145 6.37E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1980.42 s wall 1986.26 s + SCF energy in the final basis set = -272.1857348145 + Total energy in the final basis set = -272.1857348145 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.545 -10.573 -10.546 -10.508 -10.495 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.658 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.474 -0.458 -0.437 -0.429 -0.429 -0.328 + -0.279 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.020 0.026 + 0.030 0.038 0.051 0.056 0.066 0.067 0.079 0.085 + 0.097 0.103 0.114 0.119 0.123 0.125 0.127 0.132 + 0.134 0.142 0.149 0.155 0.161 0.166 0.171 0.185 + 0.193 0.205 0.217 0.219 0.225 0.246 0.252 0.271 + 0.286 0.291 0.300 0.305 0.314 0.327 0.334 0.343 + 0.354 0.375 0.393 0.415 0.436 0.456 0.460 0.475 + 0.498 0.518 0.522 0.531 0.544 0.547 0.559 0.564 + 0.574 0.577 0.584 0.588 0.615 0.617 0.625 0.626 + 0.643 0.653 0.671 0.675 0.689 0.695 0.707 0.722 + 0.757 0.768 0.773 0.802 0.833 0.836 0.865 0.886 + 0.905 0.913 0.941 0.961 1.009 1.027 1.035 1.064 + 1.066 1.076 1.090 1.100 1.107 1.132 1.135 1.152 + 1.155 1.177 1.181 1.191 1.209 1.220 1.242 1.267 + 1.282 1.290 1.311 1.314 1.319 1.325 1.336 1.346 + 1.359 1.373 1.387 1.409 1.425 1.440 1.451 1.467 + 1.478 1.479 1.510 1.523 1.535 1.543 1.563 1.577 + 1.581 1.598 1.610 1.626 1.661 1.690 1.719 1.817 + 1.833 1.950 2.120 2.271 2.352 2.414 2.428 2.481 + 2.505 2.519 2.542 2.573 2.581 2.587 2.665 2.674 + 2.697 2.716 2.774 2.785 2.796 2.843 2.863 2.890 + 2.909 2.917 2.944 2.945 2.983 2.999 3.010 3.029 + 3.067 3.074 3.121 3.129 3.151 3.171 3.182 3.190 + 3.226 3.244 3.255 3.274 3.285 3.290 3.328 3.355 + 3.363 3.377 3.382 3.420 3.429 3.450 3.482 3.503 + 3.508 3.542 3.560 3.577 3.598 3.615 3.628 3.646 + 3.693 3.706 3.721 3.749 3.773 3.793 3.827 3.858 + 3.875 3.884 3.900 3.921 3.944 3.954 3.987 3.993 + 4.018 4.032 4.051 4.070 4.129 4.130 4.152 4.157 + 4.179 4.183 4.212 4.244 4.269 4.282 4.289 4.306 + 4.342 4.367 4.380 4.402 4.419 4.443 4.454 4.479 + 4.511 4.543 4.548 4.562 4.595 4.615 4.664 4.781 + 4.804 5.017 5.053 5.111 5.166 5.236 5.292 5.369 + 5.392 5.416 5.464 5.512 5.560 5.590 5.606 5.618 + 5.639 5.657 5.689 6.170 6.389 6.872 6.900 6.995 + 7.281 7.397 7.625 23.963 24.141 24.161 24.268 24.436 + 49.938 + + Beta MOs + -- Occupied -- +-19.534 -10.575 -10.534 -10.509 -10.496 -10.493 -1.118 -0.902 + -0.830 -0.795 -0.674 -0.649 -0.548 -0.545 -0.519 -0.500 + -0.490 -0.477 -0.468 -0.454 -0.434 -0.430 -0.390 -0.318 + -- Virtual -- + -0.073 -0.031 -0.015 -0.015 -0.006 0.011 0.013 0.018 + 0.024 0.027 0.042 0.049 0.058 0.064 0.068 0.077 + 0.084 0.101 0.111 0.116 0.120 0.122 0.124 0.128 + 0.130 0.133 0.141 0.148 0.154 0.160 0.164 0.171 + 0.185 0.198 0.208 0.218 0.219 0.226 0.247 0.256 + 0.273 0.289 0.296 0.306 0.309 0.321 0.332 0.336 + 0.346 0.354 0.377 0.396 0.418 0.438 0.457 0.461 + 0.477 0.513 0.520 0.525 0.534 0.547 0.549 0.561 + 0.569 0.574 0.579 0.586 0.592 0.620 0.626 0.632 + 0.637 0.652 0.654 0.671 0.677 0.691 0.698 0.709 + 0.726 0.757 0.770 0.774 0.808 0.836 0.843 0.869 + 0.888 0.907 0.915 0.946 0.966 1.012 1.031 1.037 + 1.069 1.069 1.080 1.095 1.104 1.111 1.134 1.142 + 1.157 1.161 1.186 1.189 1.197 1.217 1.229 1.255 + 1.273 1.292 1.296 1.316 1.324 1.326 1.339 1.348 + 1.359 1.365 1.377 1.397 1.418 1.432 1.443 1.454 + 1.469 1.484 1.485 1.513 1.527 1.546 1.551 1.570 + 1.584 1.589 1.605 1.621 1.636 1.674 1.702 1.728 + 1.832 1.846 1.954 2.135 2.269 2.362 2.422 2.437 + 2.490 2.514 2.527 2.548 2.576 2.591 2.621 2.674 + 2.699 2.756 2.773 2.805 2.812 2.836 2.877 2.882 + 2.904 2.919 2.924 2.952 2.964 2.990 3.008 3.019 + 3.046 3.071 3.080 3.126 3.139 3.152 3.182 3.193 + 3.202 3.247 3.255 3.273 3.279 3.295 3.298 3.342 + 3.367 3.377 3.378 3.390 3.435 3.438 3.468 3.485 + 3.507 3.525 3.544 3.568 3.587 3.609 3.631 3.654 + 3.681 3.713 3.731 3.734 3.780 3.784 3.822 3.846 + 3.858 3.884 3.886 3.908 3.921 3.953 3.966 3.992 + 3.996 4.026 4.039 4.055 4.094 4.131 4.140 4.153 + 4.170 4.186 4.212 4.229 4.256 4.295 4.306 4.316 + 4.348 4.351 4.375 4.382 4.411 4.433 4.452 4.468 + 4.500 4.524 4.572 4.592 4.599 4.632 4.663 4.709 + 4.867 4.880 5.024 5.089 5.131 5.209 5.265 5.310 + 5.379 5.442 5.500 5.512 5.533 5.566 5.591 5.606 + 5.626 5.646 5.655 5.681 6.169 6.363 6.896 6.928 + 6.988 7.300 7.388 7.611 23.971 24.141 24.165 24.285 + 24.433 49.935 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.637672 -0.028271 + 2 C -0.198737 0.645545 + 3 C -0.602253 -0.025489 + 4 C -0.048640 -0.067782 + 5 C -0.590444 0.004270 + 6 O -0.296863 0.374214 + 7 H 0.209218 0.040905 + 8 H 0.230374 0.011681 + 9 H 0.201260 0.003040 + 10 H 0.275546 -0.036488 + 11 H 0.206189 0.007790 + 12 H 0.194810 0.027265 + 13 H 0.223771 0.004204 + 14 H 0.229784 0.027335 + 15 H 0.217410 0.004712 + 16 H 0.181823 0.000319 + 17 H 0.204423 0.006751 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0303 Y -2.8144 Z 0.2050 + Tot 3.4763 + Quadrupole Moments (Debye-Ang) + XX -39.7767 XY -4.0600 YY -43.5790 + XZ 0.8322 YZ 0.1855 ZZ -38.9431 + Octopole Moments (Debye-Ang^2) + XXX 2.7097 XXY -4.6382 XYY -5.3755 + YYY -2.3647 XXZ -0.0977 XYZ 0.5542 + YYZ -1.4078 XZZ 1.8715 YZZ 1.3330 + ZZZ -2.3571 + Hexadecapole Moments (Debye-Ang^3) + XXXX -526.5315 XXXY 1.3916 XXYY -157.7978 + XYYY 0.1954 YYYY -350.9056 XXXZ 7.4176 + XXYZ 0.2571 XYYZ 0.0804 YYYZ -3.1940 + XXZZ -106.4013 XYZZ 1.9616 YYZZ -75.4046 + XZZZ -5.6651 YZZZ -0.6615 ZZZZ -91.4292 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.7916375 4.5152258 3.1565078 -2.5395816 -3.8085489 -6.4234110 + 2 2.4235139 1.0089404 -1.8187729 5.5787194 2.2605122 -14.2513994 + 3 -0.1266601 2.2712947 -0.9142239 -4.2488779 0.6461028 3.4921441 + 7 8 9 10 11 12 + 1 3.8396242 0.2862359 -1.5874940 -1.4269486 0.9597776 3.7849636 + 2 1.0878023 0.9233750 3.5585713 -0.1131437 -0.8180248 -0.6360237 + 3 0.7638458 -3.7770435 1.0167118 4.8664027 -3.7433410 1.2423058 + 13 14 15 16 17 + 1 -1.1465796 1.5254405 -0.8835663 0.9281775 -3.9714604 + 2 -3.8727032 0.0548589 0.4953806 3.7430307 0.3753630 + 3 1.0236481 -4.3468767 3.9816929 -0.6638233 -1.4833023 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000792 -0.0001194 0.0000056 0.0002086 0.0001586 -0.0000809 + 2 -0.0000026 -0.0000332 -0.0000694 0.0001184 -0.0000267 -0.0001232 + 3 -0.0000547 0.0000386 0.0000430 -0.0000311 0.0000887 -0.0000003 + 7 8 9 10 11 12 + 1 0.0000218 -0.0000185 0.0000562 0.0000028 -0.0000053 0.0000002 + 2 -0.0000129 -0.0000036 -0.0000697 0.0000152 -0.0000118 0.0000078 + 3 -0.0000359 -0.0000011 0.0001154 0.0000046 -0.0000152 -0.0000226 + 13 14 15 16 17 + 1 -0.0000056 0.0000118 0.0000316 -0.0001662 -0.0000220 + 2 0.0000169 0.0000508 0.0000346 0.0001256 -0.0000162 + 3 -0.0000223 0.0000040 0.0000120 -0.0001772 0.0000542 + Max gradient component = 2.086E-04 + RMS gradient = 7.085E-05 + Gradient time: CPU 130.82 s wall 130.81 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.721940 Powell + 0.278060 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 13 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3670740228 -1.3897666901 0.1242509865 + 2 C -0.8762335526 -0.0739794282 -0.4088141398 + 3 C -1.6153846858 1.1545359299 0.0308727953 + 4 C 0.9904918937 0.2221406709 0.4113918460 + 5 C 1.7651313049 -0.9797179327 -0.1074581281 + 6 O 1.2576752519 1.3664525148 0.0072458117 + 7 H -2.4201070625 -1.5328803524 -0.1706859722 + 8 H -1.3393552229 -1.4066823966 1.2234741038 + 9 H -0.7994816299 -2.2440738271 -0.2585441545 + 10 H -0.5250340074 -0.0718250305 -1.4432128012 + 11 H -1.7220200253 1.1737725466 1.1250250146 + 12 H -2.6305904665 1.1546243502 -0.3981326092 + 13 H -1.0960104927 2.0639794747 -0.2847888273 + 14 H 0.5388323744 0.0979309677 1.4232797340 + 15 H 1.8768368246 -0.9118952070 -1.1956360305 + 16 H 1.2934294360 -1.9290551891 0.1667198479 + 17 H 2.7681470099 -0.9546885784 0.3395146851 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185734815 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.915555 Powell + 0.084445 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.008053 0.001287 0.006467 0.009729 0.022714 0.026830 + 0.035142 0.037360 0.040608 0.052180 0.054697 0.057937 + 0.058888 0.059676 0.060964 0.062550 0.071278 0.078007 + 0.093972 0.099916 0.111820 0.114700 0.125034 0.144076 + 0.145069 0.153139 0.159918 0.159980 0.160026 0.181058 + 0.295991 0.306873 0.320818 0.326322 0.334730 0.335435 + 0.337482 0.338522 0.339465 0.339766 0.339844 0.343701 + 0.345202 0.348218 0.803925 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000038 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00001165 + Step Taken. Stepsize is 0.087621 + + Maximum Tolerance Cnvgd? + Gradient 0.000125 0.000300 YES + Displacement 0.040707 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.083676 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3671195020 -1.3897366116 0.1173586229 + 2 C -0.8761052435 -0.0723030573 -0.4112081876 + 3 C -1.6146567839 1.1551875197 0.0329241245 + 4 C 0.9898055493 0.2222233643 0.4118443432 + 5 C 1.7645901767 -0.9815451120 -0.1023492237 + 6 O 1.2580445783 1.3653873836 0.0052626698 + 7 H -2.4199155600 -1.5322009396 -0.1790300244 + 8 H -1.3405949774 -1.4101056632 1.2165520753 + 9 H -0.7993499987 -2.2427801138 -0.2679615152 + 10 H -0.5247193195 -0.0665632241 -1.4454891180 + 11 H -1.7052911523 1.1796274527 1.1285108201 + 12 H -2.6362654530 1.1480829257 -0.3805116088 + 13 H -1.1043387436 2.0654458106 -0.2944494883 + 14 H 0.5373178592 0.1004623992 1.4237460518 + 15 H 1.8672039733 -0.9243883730 -1.1920286556 + 16 H 1.2993414869 -1.9299824525 0.1855922123 + 17 H 2.7713060373 -0.9479394862 0.3357390637 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.4796161561 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9162 shell pairs + There are 47598 function pairs ( 57305 Cartesian) + Smallest overlap matrix eigenvalue = 2.30E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1848375243 9.15E-05 Done DIIS. Switching to GDM + 2 -272.1857365608 2.80E-04 Normal BFGS step + 3 -272.1857413547 3.84E-04 Normal BFGS step + 4 -272.1857413473 2.10E-04 Line search: overstep + 5 -272.1857419304 7.42E-05 Normal BFGS step + 6 -272.1857419670 5.82E-05 Normal BFGS step + 7 -272.1857419820 7.57E-06 Normal BFGS step + 8 -272.1857419829 4.36E-06 Normal BFGS step + 9 -272.1857419832 3.19E-06 Normal BFGS step + 10 -272.1857419832 1.73E-06 Normal BFGS step + 11 -272.1857419833 9.13E-07 Normal BFGS step + 12 -272.1857419833 5.27E-07 Normal BFGS step + 13 -272.1857419833 2.92E-07 Normal BFGS step + 14 -272.1857419833 1.62E-07 Normal BFGS step + 15 -272.1857419834 7.18E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 16 -272.1857419832 2.00E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 17 -272.1857419831 6.31E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 2104.77 s wall 2106.14 s + SCF energy in the final basis set = -272.1857419831 + Total energy in the final basis set = -272.1857419831 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.545 -10.574 -10.546 -10.508 -10.495 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.658 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.474 -0.458 -0.437 -0.430 -0.429 -0.328 + -0.279 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.020 0.026 + 0.030 0.038 0.051 0.056 0.066 0.067 0.079 0.085 + 0.097 0.103 0.114 0.119 0.123 0.125 0.127 0.132 + 0.135 0.142 0.149 0.155 0.162 0.166 0.171 0.185 + 0.194 0.205 0.218 0.219 0.224 0.246 0.253 0.270 + 0.286 0.291 0.300 0.305 0.314 0.327 0.334 0.343 + 0.355 0.375 0.393 0.415 0.436 0.456 0.460 0.474 + 0.498 0.518 0.522 0.531 0.544 0.547 0.560 0.565 + 0.574 0.578 0.585 0.588 0.614 0.617 0.625 0.626 + 0.644 0.652 0.671 0.675 0.689 0.695 0.707 0.722 + 0.756 0.768 0.772 0.802 0.832 0.837 0.866 0.886 + 0.904 0.913 0.941 0.962 1.008 1.028 1.036 1.065 + 1.067 1.078 1.090 1.099 1.105 1.132 1.135 1.152 + 1.154 1.177 1.181 1.191 1.209 1.221 1.242 1.268 + 1.283 1.289 1.311 1.314 1.319 1.326 1.336 1.346 + 1.360 1.372 1.387 1.409 1.424 1.440 1.453 1.467 + 1.478 1.479 1.509 1.523 1.536 1.542 1.563 1.578 + 1.582 1.599 1.610 1.627 1.660 1.691 1.718 1.818 + 1.832 1.951 2.120 2.272 2.351 2.414 2.428 2.481 + 2.505 2.517 2.541 2.573 2.582 2.588 2.666 2.674 + 2.698 2.716 2.775 2.784 2.797 2.844 2.863 2.890 + 2.910 2.915 2.943 2.945 2.984 3.000 3.012 3.030 + 3.066 3.073 3.121 3.129 3.149 3.171 3.182 3.190 + 3.228 3.244 3.255 3.274 3.284 3.292 3.326 3.354 + 3.364 3.377 3.383 3.421 3.430 3.449 3.481 3.504 + 3.508 3.541 3.561 3.575 3.599 3.615 3.628 3.646 + 3.693 3.706 3.720 3.750 3.773 3.794 3.826 3.857 + 3.875 3.883 3.901 3.920 3.944 3.955 3.987 3.995 + 4.019 4.031 4.050 4.070 4.128 4.129 4.152 4.155 + 4.179 4.183 4.212 4.245 4.270 4.283 4.289 4.305 + 4.341 4.365 4.381 4.401 4.419 4.441 4.454 4.479 + 4.511 4.542 4.549 4.563 4.595 4.615 4.664 4.781 + 4.805 5.016 5.053 5.111 5.165 5.236 5.292 5.369 + 5.392 5.416 5.465 5.513 5.560 5.590 5.606 5.618 + 5.640 5.656 5.689 6.170 6.389 6.872 6.901 6.996 + 7.281 7.397 7.625 23.963 24.141 24.161 24.268 24.437 + 49.938 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.493 -1.118 -0.902 + -0.830 -0.795 -0.673 -0.649 -0.548 -0.545 -0.519 -0.500 + -0.490 -0.477 -0.468 -0.454 -0.434 -0.430 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.015 -0.015 -0.006 0.011 0.013 0.018 + 0.024 0.027 0.042 0.049 0.058 0.064 0.068 0.077 + 0.084 0.101 0.111 0.116 0.120 0.122 0.124 0.128 + 0.130 0.133 0.141 0.148 0.154 0.161 0.164 0.171 + 0.186 0.198 0.208 0.218 0.219 0.226 0.247 0.257 + 0.273 0.289 0.296 0.307 0.309 0.320 0.332 0.336 + 0.346 0.355 0.376 0.396 0.418 0.437 0.457 0.461 + 0.476 0.513 0.521 0.524 0.534 0.547 0.549 0.561 + 0.569 0.574 0.580 0.587 0.592 0.620 0.626 0.632 + 0.637 0.653 0.654 0.671 0.677 0.691 0.698 0.709 + 0.727 0.756 0.770 0.773 0.808 0.835 0.843 0.870 + 0.887 0.905 0.915 0.946 0.967 1.011 1.032 1.038 + 1.068 1.071 1.082 1.095 1.104 1.109 1.133 1.142 + 1.158 1.159 1.185 1.189 1.196 1.217 1.229 1.255 + 1.274 1.292 1.295 1.316 1.325 1.327 1.339 1.349 + 1.359 1.366 1.376 1.397 1.418 1.432 1.443 1.456 + 1.469 1.484 1.485 1.512 1.527 1.547 1.551 1.570 + 1.585 1.589 1.605 1.620 1.637 1.673 1.703 1.727 + 1.833 1.845 1.955 2.135 2.271 2.361 2.422 2.438 + 2.489 2.514 2.526 2.548 2.576 2.593 2.622 2.675 + 2.699 2.756 2.774 2.805 2.813 2.836 2.877 2.882 + 2.904 2.917 2.924 2.953 2.964 2.991 3.009 3.020 + 3.046 3.070 3.079 3.126 3.140 3.151 3.182 3.193 + 3.202 3.247 3.256 3.273 3.280 3.294 3.299 3.341 + 3.366 3.377 3.378 3.390 3.435 3.439 3.468 3.484 + 3.507 3.525 3.544 3.567 3.587 3.608 3.631 3.654 + 3.682 3.714 3.731 3.734 3.780 3.784 3.822 3.846 + 3.857 3.884 3.885 3.909 3.920 3.955 3.966 3.993 + 3.996 4.027 4.039 4.054 4.095 4.130 4.139 4.153 + 4.167 4.186 4.212 4.229 4.256 4.296 4.307 4.314 + 4.348 4.351 4.372 4.383 4.410 4.432 4.451 4.469 + 4.500 4.525 4.571 4.593 4.600 4.632 4.663 4.709 + 4.868 4.879 5.023 5.089 5.131 5.209 5.265 5.310 + 5.380 5.442 5.501 5.512 5.533 5.567 5.591 5.606 + 5.626 5.646 5.655 5.681 6.169 6.363 6.896 6.929 + 6.988 7.300 7.388 7.611 23.971 24.141 24.165 24.285 + 24.433 49.935 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.637099 -0.028469 + 2 C -0.201958 0.645563 + 3 C -0.603280 -0.025455 + 4 C -0.049007 -0.068169 + 5 C -0.592029 0.004393 + 6 O -0.296019 0.374656 + 7 H 0.209232 0.041039 + 8 H 0.230613 0.011693 + 9 H 0.202045 0.003060 + 10 H 0.276101 -0.036562 + 11 H 0.207901 0.008182 + 12 H 0.193814 0.027129 + 13 H 0.223775 0.003850 + 14 H 0.230230 0.027319 + 15 H 0.217737 0.004735 + 16 H 0.182764 0.000354 + 17 H 0.205179 0.006683 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0291 Y -2.8112 Z 0.2087 + Tot 3.4733 + Quadrupole Moments (Debye-Ang) + XX -39.7797 XY -4.0591 YY -43.5699 + XZ 0.8414 YZ 0.1953 ZZ -38.9448 + Octopole Moments (Debye-Ang^2) + XXX 2.7173 XXY -4.6356 XYY -5.3642 + YYY -2.3361 XXZ -0.0620 XYZ 0.5601 + YYZ -1.3875 XZZ 1.8826 YZZ 1.3324 + ZZZ -2.3159 + Hexadecapole Moments (Debye-Ang^3) + XXXX -526.1204 XXXY 1.5713 XXYY -157.8043 + XYYY 0.2681 YYYY -351.0306 XXXZ 7.0534 + XXYZ 0.2980 XYYZ -0.0320 YYYZ -3.3888 + XXZZ -106.5293 XYZZ 2.0108 YYZZ -75.3278 + XZZZ -5.9977 YZZZ -0.7595 ZZZZ -91.4206 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.7814604 4.5396603 3.1707674 -2.5485748 -3.8115380 -6.4270722 + 2 2.4049851 1.0460558 -1.8239105 5.5616639 2.2589163 -14.2386369 + 3 -0.1318063 2.2941063 -0.9140212 -4.2721603 0.6472750 3.5200189 + 7 8 9 10 11 12 + 1 3.8379273 0.2884568 -1.5905941 -1.4301886 0.8986180 3.8052740 + 2 1.0892978 0.9390635 3.5557856 -0.1374277 -0.8370562 -0.6102331 + 3 0.7744794 -3.7716041 1.0262335 4.8706764 -3.7522234 1.1827089 + 13 14 15 16 17 + 1 -1.1224074 1.5321153 -0.8490786 0.9129537 -3.9877796 + 2 -3.8752315 0.0439833 0.5353279 3.7411367 0.3462800 + 3 1.0641371 -4.3428517 3.9784710 -0.7169097 -1.4565298 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000197 -0.0001847 0.0000268 0.0002752 0.0000712 -0.0000869 + 2 0.0000226 -0.0001237 0.0000304 0.0002090 -0.0000090 -0.0001986 + 3 -0.0000616 -0.0000470 -0.0000021 -0.0001120 0.0000911 0.0000524 + 7 8 9 10 11 12 + 1 -0.0000028 -0.0000485 -0.0000301 0.0000117 0.0000142 -0.0000288 + 2 -0.0000409 0.0000159 -0.0000825 0.0000488 0.0000080 -0.0000219 + 3 -0.0000469 -0.0000055 0.0000843 0.0000082 0.0000132 0.0000377 + 13 14 15 16 17 + 1 -0.0000450 0.0000668 0.0000357 -0.0000689 0.0000138 + 2 -0.0000126 0.0000149 0.0000538 0.0001143 -0.0000285 + 3 -0.0000458 0.0000537 0.0000394 -0.0001236 0.0000643 + Max gradient component = 2.752E-04 + RMS gradient = 8.118E-05 + Gradient time: CPU 132.40 s wall 132.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.899406 Powell + 0.100594 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 14 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3671195020 -1.3897366116 0.1173586229 + 2 C -0.8761052435 -0.0723030573 -0.4112081876 + 3 C -1.6146567839 1.1551875197 0.0329241245 + 4 C 0.9898055493 0.2222233643 0.4118443432 + 5 C 1.7645901767 -0.9815451120 -0.1023492237 + 6 O 1.2580445783 1.3653873836 0.0052626698 + 7 H -2.4199155600 -1.5322009396 -0.1790300244 + 8 H -1.3405949774 -1.4101056632 1.2165520753 + 9 H -0.7993499987 -2.2427801138 -0.2679615152 + 10 H -0.5247193195 -0.0665632241 -1.4454891180 + 11 H -1.7052911523 1.1796274527 1.1285108201 + 12 H -2.6362654530 1.1480829257 -0.3805116088 + 13 H -1.1043387436 2.0654458106 -0.2944494883 + 14 H 0.5373178592 0.1004623992 1.4237460518 + 15 H 1.8672039733 -0.9243883730 -1.1920286556 + 16 H 1.2993414869 -1.9299824525 0.1855922123 + 17 H 2.7713060373 -0.9479394862 0.3357390637 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185741983 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.993849 Powell + 0.006151 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.008005 0.000947 0.006423 0.009731 0.022666 0.026844 + 0.035089 0.037354 0.040610 0.052180 0.054687 0.057934 + 0.058840 0.059677 0.060874 0.062542 0.071256 0.077996 + 0.093946 0.099915 0.111819 0.114699 0.125035 0.144076 + 0.145032 0.153139 0.159916 0.159980 0.160026 0.181058 + 0.295983 0.306872 0.320817 0.326322 0.334730 0.335435 + 0.337482 0.338522 0.339465 0.339765 0.339843 0.343700 + 0.345202 0.348218 0.803828 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000057 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000529 + Step Taken. Stepsize is 0.052030 + + Maximum Tolerance Cnvgd? + Gradient 0.000164 0.000300 YES + Displacement 0.024397 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.044155 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3660475059 -1.3898035756 0.1141353817 + 2 C -0.8757024027 -0.0713705476 -0.4123278390 + 3 C -1.6139754710 1.1556474189 0.0333277636 + 4 C 0.9889973165 0.2223586505 0.4133112883 + 5 C 1.7630450454 -0.9824509953 -0.1000425764 + 6 O 1.2582146063 1.3651182172 0.0066544302 + 7 H -2.4190306075 -1.5321120070 -0.1816130509 + 8 H -1.3386122677 -1.4124276635 1.2132874980 + 9 H -0.7980991499 -2.2417078746 -0.2734114035 + 10 H -0.5234520734 -0.0640270637 -1.4462754042 + 11 H -1.6981540866 1.1825028994 1.1293746331 + 12 H -2.6380136380 1.1456552398 -0.3739788978 + 13 H -1.1071906084 2.0661264659 -0.2988327990 + 14 H 0.5344174895 0.1010620234 1.4243352138 + 15 H 1.8583524181 -0.9316554126 -1.1907598979 + 16 H 1.3018856679 -1.9302341484 0.1964874465 + 17 H 2.7726181945 -0.9438098043 0.3308303755 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.5118410191 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9162 shell pairs + There are 47598 function pairs ( 57305 Cartesian) + Smallest overlap matrix eigenvalue = 2.30E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1853754513 4.57E-05 Done DIIS. Switching to GDM + 2 -272.1857439797 1.54E-04 Normal BFGS step + 3 -272.1857453413 1.81E-04 Normal BFGS step + 4 -272.1857453579 2.92E-04 Normal BFGS step + 5 -272.1857455284 2.26E-05 Normal BFGS step + 6 -272.1857455316 1.47E-05 Normal BFGS step + 7 -272.1857455350 1.06E-05 Normal BFGS step + 8 -272.1857455353 7.98E-06 Normal BFGS step + 9 -272.1857455355 3.99E-06 Normal BFGS step + 10 -272.1857455356 9.40E-07 Normal BFGS step + 11 -272.1857455356 7.02E-07 Normal BFGS step + 12 -272.1857455356 2.72E-07 Normal BFGS step + 13 -272.1857455356 1.10E-07 Normal BFGS step + 14 -272.1857455357 7.50E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 15 -272.1857455356 3.47E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 16 -272.1857455355 4.24E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1980.25 s wall 1985.07 s + SCF energy in the final basis set = -272.1857455355 + Total energy in the final basis set = -272.1857455355 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.545 -10.574 -10.546 -10.508 -10.495 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.658 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.484 -0.474 -0.458 -0.437 -0.430 -0.429 -0.328 + -0.279 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.020 0.026 + 0.030 0.038 0.051 0.056 0.066 0.067 0.079 0.085 + 0.097 0.103 0.114 0.119 0.123 0.125 0.127 0.132 + 0.135 0.142 0.149 0.155 0.162 0.166 0.171 0.185 + 0.194 0.205 0.218 0.219 0.224 0.246 0.253 0.270 + 0.287 0.291 0.301 0.305 0.313 0.328 0.334 0.343 + 0.355 0.375 0.392 0.415 0.435 0.456 0.460 0.474 + 0.498 0.518 0.522 0.531 0.544 0.547 0.560 0.565 + 0.574 0.578 0.586 0.588 0.614 0.617 0.625 0.626 + 0.644 0.652 0.671 0.675 0.689 0.695 0.706 0.723 + 0.756 0.767 0.772 0.802 0.832 0.837 0.867 0.885 + 0.904 0.913 0.941 0.962 1.007 1.028 1.036 1.065 + 1.068 1.079 1.089 1.099 1.105 1.131 1.135 1.152 + 1.154 1.176 1.181 1.190 1.208 1.221 1.242 1.268 + 1.283 1.289 1.312 1.314 1.319 1.327 1.337 1.346 + 1.361 1.371 1.387 1.409 1.424 1.440 1.453 1.467 + 1.478 1.479 1.509 1.523 1.537 1.542 1.563 1.578 + 1.582 1.599 1.610 1.627 1.659 1.691 1.717 1.818 + 1.831 1.952 2.120 2.273 2.350 2.414 2.428 2.481 + 2.506 2.517 2.541 2.573 2.583 2.589 2.666 2.674 + 2.698 2.716 2.775 2.784 2.797 2.844 2.863 2.890 + 2.910 2.914 2.943 2.945 2.984 3.001 3.013 3.031 + 3.066 3.072 3.121 3.130 3.149 3.170 3.182 3.189 + 3.228 3.244 3.255 3.275 3.283 3.292 3.325 3.354 + 3.364 3.377 3.383 3.421 3.429 3.449 3.481 3.504 + 3.509 3.540 3.561 3.575 3.599 3.615 3.628 3.647 + 3.694 3.706 3.720 3.750 3.773 3.794 3.826 3.857 + 3.875 3.883 3.901 3.920 3.944 3.955 3.987 3.995 + 4.020 4.031 4.050 4.071 4.128 4.129 4.152 4.155 + 4.179 4.183 4.212 4.246 4.270 4.282 4.288 4.306 + 4.341 4.364 4.383 4.400 4.420 4.441 4.455 4.479 + 4.512 4.542 4.549 4.563 4.596 4.616 4.664 4.781 + 4.806 5.016 5.053 5.111 5.165 5.236 5.292 5.370 + 5.392 5.416 5.466 5.514 5.561 5.590 5.606 5.617 + 5.640 5.656 5.689 6.170 6.390 6.872 6.901 6.996 + 7.281 7.397 7.625 23.963 24.141 24.161 24.268 24.437 + 49.938 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.493 -1.119 -0.902 + -0.830 -0.795 -0.673 -0.650 -0.548 -0.545 -0.519 -0.500 + -0.490 -0.477 -0.468 -0.454 -0.434 -0.430 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.015 -0.015 -0.006 0.011 0.013 0.018 + 0.024 0.027 0.042 0.049 0.058 0.064 0.068 0.077 + 0.084 0.101 0.111 0.116 0.120 0.122 0.124 0.128 + 0.130 0.133 0.142 0.148 0.154 0.161 0.164 0.171 + 0.186 0.199 0.207 0.218 0.219 0.225 0.247 0.257 + 0.272 0.289 0.296 0.307 0.309 0.319 0.332 0.336 + 0.346 0.355 0.376 0.396 0.418 0.437 0.457 0.461 + 0.476 0.513 0.521 0.524 0.534 0.547 0.548 0.561 + 0.570 0.574 0.580 0.587 0.592 0.620 0.626 0.632 + 0.638 0.653 0.654 0.671 0.677 0.691 0.698 0.709 + 0.727 0.756 0.769 0.774 0.808 0.835 0.843 0.870 + 0.887 0.905 0.915 0.946 0.967 1.010 1.032 1.039 + 1.068 1.072 1.083 1.095 1.103 1.109 1.133 1.142 + 1.158 1.159 1.185 1.190 1.195 1.217 1.229 1.255 + 1.275 1.292 1.295 1.316 1.325 1.327 1.339 1.349 + 1.360 1.367 1.375 1.397 1.418 1.432 1.442 1.456 + 1.469 1.485 1.486 1.511 1.527 1.547 1.550 1.570 + 1.585 1.589 1.606 1.620 1.637 1.672 1.704 1.726 + 1.833 1.845 1.956 2.135 2.272 2.361 2.422 2.438 + 2.489 2.515 2.525 2.547 2.576 2.594 2.622 2.675 + 2.699 2.756 2.774 2.805 2.813 2.836 2.877 2.883 + 2.904 2.916 2.925 2.953 2.964 2.991 3.010 3.021 + 3.047 3.069 3.079 3.126 3.141 3.151 3.182 3.193 + 3.202 3.247 3.257 3.273 3.281 3.293 3.300 3.340 + 3.366 3.377 3.379 3.390 3.434 3.439 3.468 3.484 + 3.507 3.526 3.543 3.567 3.587 3.608 3.631 3.654 + 3.683 3.714 3.732 3.733 3.780 3.784 3.822 3.846 + 3.856 3.884 3.885 3.908 3.920 3.955 3.966 3.994 + 3.997 4.027 4.039 4.055 4.095 4.130 4.139 4.153 + 4.166 4.187 4.212 4.229 4.257 4.297 4.307 4.313 + 4.348 4.352 4.371 4.384 4.409 4.432 4.450 4.470 + 4.500 4.525 4.570 4.593 4.600 4.632 4.663 4.710 + 4.869 4.880 5.022 5.089 5.131 5.208 5.265 5.310 + 5.380 5.442 5.501 5.512 5.534 5.567 5.591 5.606 + 5.626 5.646 5.655 5.681 6.169 6.364 6.896 6.929 + 6.989 7.300 7.388 7.611 23.971 24.141 24.165 24.285 + 24.433 49.935 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.637366 -0.028634 + 2 C -0.203400 0.645989 + 3 C -0.604158 -0.025505 + 4 C -0.048611 -0.068218 + 5 C -0.593377 0.004442 + 6 O -0.295724 0.374464 + 7 H 0.209191 0.041063 + 8 H 0.230945 0.011762 + 9 H 0.202740 0.003065 + 10 H 0.276386 -0.036676 + 11 H 0.208625 0.008352 + 12 H 0.193331 0.027088 + 13 H 0.223809 0.003722 + 14 H 0.230191 0.027255 + 15 H 0.218119 0.004767 + 16 H 0.183519 0.000397 + 17 H 0.205779 0.006668 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0290 Y -2.8101 Z 0.2067 + Tot 3.4722 + Quadrupole Moments (Debye-Ang) + XX -39.7876 XY -4.0604 YY -43.5678 + XZ 0.8377 YZ 0.1929 ZZ -38.9449 + Octopole Moments (Debye-Ang^2) + XXX 2.7188 XXY -4.6342 XYY -5.3603 + YYY -2.3275 XXZ -0.0691 XYZ 0.5578 + YYZ -1.4013 XZZ 1.8848 YZZ 1.3278 + ZZZ -2.3407 + Hexadecapole Moments (Debye-Ang^3) + XXXX -525.4307 XXXY 1.6635 XXYY -157.7438 + XYYY 0.2970 YYYY -351.1702 XXXZ 6.7797 + XXYZ 0.2925 XYYZ -0.1302 YYYZ -3.5418 + XXZZ -106.5309 XYZZ 2.0313 YYZZ -75.2995 + XZZZ -6.2300 YZZZ -0.8491 ZZZZ -91.4596 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.7793060 4.5633975 3.1774169 -2.5621521 -3.8152966 -6.4339646 + 2 2.3939807 1.0694177 -1.8295835 5.5596438 2.2526042 -14.2386870 + 3 -0.1265032 2.3022169 -0.9138476 -4.2893234 0.6498327 3.5217314 + 7 8 9 10 11 12 + 1 3.8394226 0.2827806 -1.5949025 -1.4365998 0.8728954 3.8133045 + 2 1.0899897 0.9498179 3.5527221 -0.1487126 -0.8463478 -0.5997800 + 3 0.7759496 -3.7687721 1.0329664 4.8709884 -3.7555635 1.1604784 + 13 14 15 16 17 + 1 -1.1132692 1.5454289 -0.8213265 0.9052150 -4.0016561 + 2 -3.8756679 0.0412321 0.5608511 3.7401025 0.3284170 + 3 1.0805855 -4.3369822 3.9776147 -0.7471603 -1.4342118 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000059 -0.0002289 0.0000741 0.0003688 0.0000328 -0.0001489 + 2 0.0000338 -0.0001415 0.0000196 0.0003450 -0.0000387 -0.0002984 + 3 -0.0000762 -0.0000455 -0.0000050 -0.0000077 0.0000282 0.0000765 + 7 8 9 10 11 12 + 1 0.0000008 -0.0000507 -0.0000314 0.0000272 0.0000407 -0.0000315 + 2 -0.0000371 0.0000122 -0.0000704 0.0000569 0.0000212 -0.0000432 + 3 -0.0000392 -0.0000023 0.0000752 0.0000173 0.0000014 0.0000504 + 13 14 15 16 17 + 1 -0.0000430 -0.0000025 0.0000511 -0.0000532 -0.0000113 + 2 -0.0000070 0.0000177 0.0000213 0.0001098 -0.0000013 + 3 -0.0000584 0.0000297 0.0000157 -0.0001102 0.0000500 + Max gradient component = 3.688E-04 + RMS gradient = 1.021E-04 + Gradient time: CPU 132.23 s wall 132.24 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.916553 Powell + 0.083447 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 15 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3660475059 -1.3898035756 0.1141353817 + 2 C -0.8757024027 -0.0713705476 -0.4123278390 + 3 C -1.6139754710 1.1556474189 0.0333277636 + 4 C 0.9889973165 0.2223586505 0.4133112883 + 5 C 1.7630450454 -0.9824509953 -0.1000425764 + 6 O 1.2582146063 1.3651182172 0.0066544302 + 7 H -2.4190306075 -1.5321120070 -0.1816130509 + 8 H -1.3386122677 -1.4124276635 1.2132874980 + 9 H -0.7980991499 -2.2417078746 -0.2734114035 + 10 H -0.5234520734 -0.0640270637 -1.4462754042 + 11 H -1.6981540866 1.1825028994 1.1293746331 + 12 H -2.6380136380 1.1456552398 -0.3739788978 + 13 H -1.1071906084 2.0661264659 -0.2988327990 + 14 H 0.5344174895 0.1010620234 1.4243352138 + 15 H 1.8583524181 -0.9316554126 -1.1907598979 + 16 H 1.3018856679 -1.9302341484 0.1964874465 + 17 H 2.7726181945 -0.9438098043 0.3308303755 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185745536 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.990908 Powell + 0.009092 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.007784 0.000664 0.006361 0.009736 0.022519 0.026794 + 0.034809 0.037354 0.040605 0.052180 0.054659 0.057924 + 0.058715 0.059675 0.060600 0.062499 0.071164 0.077967 + 0.093909 0.099919 0.111818 0.114698 0.125036 0.144073 + 0.144975 0.153132 0.159916 0.159980 0.160026 0.181058 + 0.295980 0.306872 0.320817 0.326320 0.334728 0.335435 + 0.337482 0.338517 0.339465 0.339765 0.339843 0.343700 + 0.345202 0.348217 0.803395 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000064 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000664 + Step Taken. Stepsize is 0.077445 + + Maximum Tolerance Cnvgd? + Gradient 0.000200 0.000300 YES + Displacement 0.037329 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.064580 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3641746961 -1.3898414126 0.1093307158 + 2 C -0.8753106446 -0.0695892429 -0.4137949290 + 3 C -1.6140340707 1.1563104757 0.0342180836 + 4 C 0.9883765523 0.2228570943 0.4144937314 + 5 C 1.7608693089 -0.9842394289 -0.0962468650 + 6 O 1.2603954599 1.3647106009 0.0072807397 + 7 H -2.4175755665 -1.5320446516 -0.1848573857 + 8 H -1.3345554564 -1.4162585264 1.2083795209 + 9 H -0.7957638211 -2.2396628088 -0.2821181208 + 10 H -0.5220829535 -0.0597806707 -1.4473557158 + 11 H -1.6922728409 1.1846945093 1.1306913021 + 12 H -2.6402933374 1.1435714138 -0.3673660835 + 13 H -1.1110197105 2.0674748658 -0.3016810190 + 14 H 0.5320196495 0.1033160724 1.4248725829 + 15 H 1.8440376300 -0.9440561850 -1.1884383521 + 16 H 1.3055547931 -1.9303645333 0.2143717589 + 17 H 2.7750826310 -0.9382257494 0.3227221976 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.5239987880 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9162 shell pairs + There are 47596 function pairs ( 57303 Cartesian) + Smallest overlap matrix eigenvalue = 2.30E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1853387343 7.28E-05 Done DIIS. Switching to GDM + 2 -272.1857463844 2.67E-04 Normal BFGS step + 3 -272.1857492569 3.96E-04 Normal BFGS step + 4 -272.1857493032 4.52E-04 Normal BFGS step + 5 -272.1857497691 2.65E-05 Normal BFGS step + 6 -272.1857497746 1.94E-05 Normal BFGS step + 7 -272.1857497787 1.39E-05 Normal BFGS step + 8 -272.1857497792 1.03E-05 Normal BFGS step + 9 -272.1857497795 4.84E-06 Normal BFGS step + 10 -272.1857497796 1.56E-06 Normal BFGS step + 11 -272.1857497796 8.47E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 12 -272.1857497796 1.90E-07 Normal BFGS step + 13 -272.1857497797 4.92E-08 Normal BFGS step + 14 -272.1857497797 1.99E-08 Normal BFGS step + 15 -272.1857497799 1.01E-08 Normal BFGS step + 16 -272.1857497796 4.57E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1986.99 s wall 1992.58 s + SCF energy in the final basis set = -272.1857497796 + Total energy in the final basis set = -272.1857497796 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.545 -10.574 -10.546 -10.508 -10.495 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.658 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.484 -0.474 -0.459 -0.437 -0.430 -0.429 -0.328 + -0.279 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.020 0.026 + 0.030 0.038 0.051 0.056 0.066 0.067 0.079 0.085 + 0.097 0.103 0.114 0.119 0.123 0.125 0.127 0.132 + 0.135 0.142 0.149 0.155 0.162 0.166 0.171 0.186 + 0.195 0.205 0.218 0.219 0.224 0.246 0.253 0.270 + 0.287 0.291 0.301 0.306 0.313 0.328 0.334 0.342 + 0.355 0.374 0.392 0.414 0.435 0.456 0.461 0.473 + 0.498 0.519 0.522 0.531 0.544 0.547 0.560 0.565 + 0.574 0.578 0.586 0.588 0.614 0.616 0.625 0.626 + 0.644 0.652 0.671 0.675 0.689 0.695 0.706 0.723 + 0.755 0.766 0.773 0.803 0.832 0.838 0.867 0.885 + 0.904 0.913 0.941 0.963 1.006 1.028 1.037 1.065 + 1.069 1.081 1.088 1.099 1.105 1.131 1.135 1.151 + 1.155 1.176 1.182 1.190 1.208 1.221 1.242 1.268 + 1.283 1.289 1.312 1.313 1.319 1.328 1.337 1.347 + 1.362 1.370 1.386 1.409 1.424 1.439 1.453 1.467 + 1.478 1.480 1.508 1.522 1.538 1.541 1.563 1.579 + 1.582 1.600 1.610 1.627 1.658 1.691 1.716 1.818 + 1.831 1.953 2.120 2.275 2.350 2.414 2.428 2.480 + 2.506 2.515 2.540 2.573 2.583 2.590 2.666 2.674 + 2.698 2.716 2.776 2.784 2.797 2.844 2.864 2.890 + 2.910 2.913 2.943 2.946 2.984 3.002 3.014 3.032 + 3.065 3.071 3.121 3.130 3.147 3.170 3.183 3.188 + 3.229 3.244 3.255 3.276 3.281 3.294 3.325 3.353 + 3.364 3.378 3.383 3.421 3.429 3.448 3.480 3.504 + 3.510 3.539 3.561 3.574 3.599 3.614 3.628 3.647 + 3.694 3.706 3.720 3.751 3.773 3.794 3.826 3.856 + 3.875 3.883 3.901 3.919 3.944 3.956 3.988 3.996 + 4.020 4.030 4.051 4.072 4.127 4.129 4.152 4.154 + 4.180 4.183 4.212 4.247 4.271 4.282 4.288 4.306 + 4.340 4.363 4.384 4.399 4.420 4.439 4.456 4.479 + 4.512 4.541 4.550 4.564 4.596 4.616 4.665 4.781 + 4.806 5.015 5.053 5.110 5.164 5.236 5.292 5.370 + 5.392 5.416 5.466 5.515 5.561 5.590 5.606 5.617 + 5.640 5.657 5.689 6.170 6.390 6.872 6.901 6.996 + 7.281 7.397 7.625 23.964 24.141 24.161 24.268 24.437 + 49.938 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.500 + -0.490 -0.477 -0.468 -0.454 -0.434 -0.430 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.015 -0.015 -0.006 0.011 0.013 0.018 + 0.024 0.027 0.042 0.049 0.058 0.064 0.067 0.077 + 0.084 0.101 0.112 0.116 0.120 0.122 0.124 0.128 + 0.130 0.133 0.142 0.148 0.153 0.161 0.164 0.171 + 0.186 0.199 0.207 0.218 0.220 0.225 0.247 0.257 + 0.273 0.289 0.297 0.307 0.309 0.319 0.332 0.336 + 0.346 0.355 0.376 0.395 0.417 0.436 0.457 0.461 + 0.475 0.514 0.521 0.524 0.534 0.547 0.548 0.562 + 0.570 0.575 0.581 0.588 0.592 0.619 0.626 0.632 + 0.638 0.653 0.654 0.672 0.677 0.691 0.698 0.709 + 0.727 0.755 0.768 0.774 0.809 0.836 0.844 0.871 + 0.886 0.904 0.916 0.946 0.967 1.009 1.031 1.040 + 1.069 1.073 1.084 1.095 1.103 1.109 1.133 1.142 + 1.157 1.159 1.185 1.190 1.195 1.217 1.229 1.255 + 1.275 1.292 1.295 1.316 1.325 1.328 1.340 1.349 + 1.360 1.368 1.374 1.397 1.417 1.431 1.442 1.456 + 1.469 1.484 1.486 1.510 1.527 1.548 1.550 1.570 + 1.586 1.589 1.606 1.620 1.637 1.672 1.703 1.726 + 1.833 1.844 1.957 2.134 2.274 2.360 2.422 2.439 + 2.488 2.515 2.523 2.547 2.576 2.596 2.623 2.675 + 2.699 2.756 2.775 2.804 2.814 2.836 2.877 2.883 + 2.905 2.914 2.925 2.954 2.965 2.991 3.010 3.022 + 3.048 3.067 3.078 3.126 3.141 3.149 3.182 3.192 + 3.203 3.247 3.258 3.273 3.281 3.291 3.301 3.340 + 3.365 3.377 3.379 3.391 3.434 3.439 3.468 3.484 + 3.507 3.526 3.543 3.567 3.586 3.607 3.632 3.654 + 3.684 3.714 3.732 3.733 3.781 3.785 3.822 3.845 + 3.856 3.884 3.885 3.908 3.919 3.956 3.967 3.994 + 3.997 4.027 4.039 4.055 4.095 4.129 4.138 4.153 + 4.165 4.187 4.212 4.229 4.258 4.297 4.307 4.311 + 4.348 4.353 4.370 4.386 4.408 4.431 4.449 4.472 + 4.500 4.526 4.569 4.594 4.601 4.633 4.663 4.711 + 4.869 4.880 5.021 5.089 5.131 5.208 5.265 5.309 + 5.381 5.442 5.502 5.511 5.535 5.567 5.592 5.606 + 5.626 5.646 5.655 5.681 6.169 6.364 6.895 6.929 + 6.989 7.300 7.388 7.611 23.971 24.141 24.165 24.285 + 24.433 49.935 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.638382 -0.028816 + 2 C -0.204456 0.646210 + 3 C -0.605119 -0.025571 + 4 C -0.049192 -0.068446 + 5 C -0.595278 0.004544 + 6 O -0.295515 0.374500 + 7 H 0.209116 0.041081 + 8 H 0.231736 0.011863 + 9 H 0.203857 0.003061 + 10 H 0.276983 -0.036782 + 11 H 0.209064 0.008509 + 12 H 0.192843 0.027079 + 13 H 0.223797 0.003607 + 14 H 0.230355 0.027281 + 15 H 0.218799 0.004812 + 16 H 0.184735 0.000458 + 17 H 0.206658 0.006610 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0341 Y -2.8080 Z 0.2059 + Tot 3.4734 + Quadrupole Moments (Debye-Ang) + XX -39.8027 XY -4.0695 YY -43.5642 + XZ 0.8387 YZ 0.1931 ZZ -38.9465 + Octopole Moments (Debye-Ang^2) + XXX 2.6744 XXY -4.6421 XYY -5.3735 + YYY -2.3121 XXZ -0.0657 XYZ 0.5612 + YYZ -1.4017 XZZ 1.8684 YZZ 1.3148 + ZZZ -2.3517 + Hexadecapole Moments (Debye-Ang^3) + XXXX -524.7413 XXXY 1.7631 XXYY -157.7216 + XYYY 0.3477 YYYY -351.4352 XXXZ 6.4272 + XXYZ 0.2928 XYYZ -0.2538 YYYZ -3.7193 + XXZZ -106.5793 XYZZ 2.0618 YYZZ -75.2601 + XZZZ -6.5319 YZZZ -0.9482 ZZZZ -91.4801 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.7850691 4.5914978 3.1810703 -2.5638966 -3.8247585 -6.4563082 + 2 2.3809265 1.0985991 -1.8406127 5.5567119 2.2425719 -14.2331844 + 3 -0.1072532 2.2981323 -0.9197196 -4.2957604 0.6423115 3.5321067 + 7 8 9 10 11 12 + 1 3.8424968 0.2694395 -1.6026057 -1.4450159 0.8505188 3.8207048 + 2 1.0905856 0.9662893 3.5462390 -0.1640807 -0.8529424 -0.5898156 + 3 0.7758945 -3.7644271 1.0445285 4.8710387 -3.7579213 1.1389046 + 13 14 15 16 17 + 1 -1.1020308 1.5560873 -0.7736605 0.8960231 -4.0246313 + 2 -3.8763514 0.0339510 0.6020159 3.7362098 0.3028873 + 3 1.0924539 -4.3317814 3.9749716 -0.7963632 -1.3971161 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000327 -0.0003032 0.0000685 0.0003299 0.0000456 -0.0000815 + 2 0.0000398 -0.0001908 0.0000330 0.0003863 -0.0000358 -0.0002993 + 3 -0.0001078 -0.0000720 -0.0000399 -0.0000460 0.0000525 0.0001505 + 7 8 9 10 11 12 + 1 0.0000019 -0.0000405 -0.0000035 0.0000491 0.0000645 -0.0000407 + 2 -0.0000306 0.0000004 -0.0000522 0.0000401 0.0000500 -0.0000518 + 3 -0.0000234 0.0000014 0.0000672 0.0000290 0.0000069 0.0000729 + 13 14 15 16 17 + 1 -0.0000586 0.0000201 0.0000242 -0.0000531 0.0000100 + 2 -0.0000149 -0.0000022 0.0000230 0.0001021 0.0000028 + 3 -0.0000607 -0.0000013 0.0000329 -0.0000867 0.0000244 + Max gradient component = 3.863E-04 + RMS gradient = 1.088E-04 + Gradient time: CPU 131.41 s wall 131.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.966851 Powell + 0.033149 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 16 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3641746961 -1.3898414126 0.1093307158 + 2 C -0.8753106446 -0.0695892429 -0.4137949290 + 3 C -1.6140340707 1.1563104757 0.0342180836 + 4 C 0.9883765523 0.2228570943 0.4144937314 + 5 C 1.7608693089 -0.9842394289 -0.0962468650 + 6 O 1.2603954599 1.3647106009 0.0072807397 + 7 H -2.4175755665 -1.5320446516 -0.1848573857 + 8 H -1.3345554564 -1.4162585264 1.2083795209 + 9 H -0.7957638211 -2.2396628088 -0.2821181208 + 10 H -0.5220829535 -0.0597806707 -1.4473557158 + 11 H -1.6922728409 1.1846945093 1.1306913021 + 12 H -2.6402933374 1.1435714138 -0.3673660835 + 13 H -1.1110197105 2.0674748658 -0.3016810190 + 14 H 0.5320196495 0.1033160724 1.4248725829 + 15 H 1.8440376300 -0.9440561850 -1.1884383521 + 16 H 1.3055547931 -1.9303645333 0.2143717589 + 17 H 2.7750826310 -0.9382257494 0.3227221976 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185749780 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.996473 Powell + 0.003527 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.007680 0.000452 0.006423 0.009736 0.022376 0.026772 + 0.034672 0.037350 0.040592 0.052180 0.054653 0.057921 + 0.058662 0.059674 0.060513 0.062489 0.071128 0.077947 + 0.093897 0.099921 0.111817 0.114697 0.125033 0.144075 + 0.144957 0.153121 0.159916 0.159980 0.160026 0.181051 + 0.295980 0.306872 0.320818 0.326320 0.334728 0.335435 + 0.337482 0.338515 0.339465 0.339764 0.339843 0.343699 + 0.345202 0.348217 0.803209 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000100 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000761 + Step Taken. Stepsize is 0.093931 + + Maximum Tolerance Cnvgd? + Gradient 0.000195 0.000300 YES + Displacement 0.045937 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.085021 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3613880767 -1.3901968599 0.1028809405 + 2 C -0.8749249624 -0.0672085663 -0.4154033708 + 3 C -1.6141403702 1.1566315659 0.0370971406 + 4 C 0.9881541177 0.2247518849 0.4138012961 + 5 C 1.7578294739 -0.9869329855 -0.0908195958 + 6 O 1.2625550624 1.3639498258 0.0010712209 + 7 H -2.4152549247 -1.5324542357 -0.1894843552 + 8 H -1.3290488196 -1.4217732540 1.2017577112 + 9 H -0.7922587079 -2.2370342226 -0.2939444898 + 10 H -0.5211698285 -0.0531990035 -1.4486947748 + 11 H -1.6894738292 1.1827958636 1.1338385150 + 12 H -2.6414858639 1.1434612005 -0.3616554854 + 13 H -1.1131925795 2.0691487028 -0.2983196901 + 14 H 0.5297694125 0.1110126515 1.4239686308 + 15 H 1.8269218940 -0.9624527680 -1.1845674135 + 16 H 1.3091229701 -1.9297344610 0.2390127762 + 17 H 2.7772379589 -0.9318935160 0.3139631063 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.5576451258 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9164 shell pairs + There are 47614 function pairs ( 57324 Cartesian) + Smallest overlap matrix eigenvalue = 2.29E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1850934565 1.15E-04 Done DIIS. Switching to GDM + 2 -272.1857491359 4.06E-04 Normal BFGS step + 3 -272.1857538252 6.33E-04 Normal BFGS step + 4 -272.1857542588 5.38E-04 Normal BFGS step + 5 -272.1857549768 3.14E-05 Normal BFGS step + 6 -272.1857549877 2.92E-05 Normal BFGS step + 7 -272.1857549968 2.09E-05 Normal BFGS step + 8 -272.1857549976 1.58E-05 Normal BFGS step + 9 -272.1857549982 6.37E-06 Normal BFGS step + 10 -272.1857549984 1.45E-06 Normal BFGS step + 11 -272.1857549984 5.70E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 12 -272.1857549984 2.63E-07 Normal BFGS step + 13 -272.1857549984 8.56E-08 Normal BFGS step + 14 -272.1857549984 6.44E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 15 -272.1857549984 3.01E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 16 -272.1857549983 1.26E-08 Normal BFGS step + 17 -272.1857549985 3.59E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 2107.24 s wall 2109.00 s + SCF energy in the final basis set = -272.1857549985 + Total energy in the final basis set = -272.1857549985 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.545 -10.574 -10.546 -10.508 -10.495 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.484 -0.474 -0.459 -0.437 -0.430 -0.429 -0.328 + -0.279 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.020 0.025 + 0.030 0.038 0.051 0.056 0.066 0.067 0.079 0.085 + 0.097 0.103 0.114 0.119 0.123 0.125 0.127 0.132 + 0.135 0.142 0.149 0.154 0.162 0.166 0.171 0.186 + 0.195 0.204 0.217 0.219 0.224 0.247 0.254 0.270 + 0.287 0.291 0.301 0.306 0.312 0.329 0.334 0.342 + 0.354 0.374 0.392 0.414 0.434 0.456 0.461 0.473 + 0.498 0.519 0.522 0.531 0.544 0.546 0.560 0.565 + 0.574 0.579 0.587 0.589 0.614 0.616 0.625 0.626 + 0.645 0.652 0.671 0.675 0.689 0.695 0.706 0.723 + 0.755 0.764 0.773 0.803 0.832 0.839 0.867 0.885 + 0.903 0.913 0.941 0.964 1.006 1.028 1.038 1.065 + 1.071 1.083 1.088 1.100 1.105 1.131 1.135 1.150 + 1.155 1.175 1.183 1.189 1.209 1.221 1.242 1.269 + 1.283 1.289 1.312 1.313 1.320 1.329 1.337 1.347 + 1.364 1.369 1.386 1.410 1.423 1.438 1.452 1.467 + 1.478 1.481 1.507 1.522 1.539 1.541 1.563 1.579 + 1.582 1.600 1.610 1.627 1.658 1.690 1.715 1.818 + 1.830 1.954 2.119 2.278 2.350 2.415 2.429 2.480 + 2.506 2.514 2.539 2.572 2.584 2.591 2.667 2.674 + 2.699 2.717 2.776 2.784 2.799 2.845 2.865 2.891 + 2.909 2.913 2.943 2.947 2.985 3.004 3.015 3.032 + 3.064 3.069 3.121 3.130 3.146 3.169 3.183 3.188 + 3.230 3.244 3.255 3.276 3.280 3.296 3.325 3.352 + 3.365 3.379 3.384 3.420 3.428 3.447 3.480 3.504 + 3.511 3.538 3.561 3.573 3.598 3.614 3.629 3.649 + 3.695 3.706 3.721 3.752 3.773 3.795 3.826 3.855 + 3.875 3.882 3.900 3.919 3.944 3.957 3.988 3.996 + 4.019 4.030 4.051 4.073 4.126 4.128 4.151 4.153 + 4.181 4.183 4.212 4.248 4.272 4.280 4.288 4.307 + 4.340 4.362 4.386 4.398 4.419 4.438 4.457 4.479 + 4.513 4.540 4.550 4.564 4.597 4.617 4.665 4.782 + 4.807 5.013 5.053 5.110 5.163 5.236 5.291 5.370 + 5.393 5.416 5.467 5.516 5.562 5.590 5.605 5.617 + 5.639 5.657 5.689 6.170 6.391 6.871 6.902 6.997 + 7.282 7.397 7.626 23.964 24.141 24.161 24.269 24.437 + 49.938 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.500 + -0.490 -0.477 -0.468 -0.454 -0.434 -0.430 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.015 -0.015 -0.006 0.011 0.013 0.018 + 0.024 0.027 0.042 0.049 0.058 0.064 0.067 0.077 + 0.084 0.101 0.112 0.116 0.120 0.122 0.124 0.128 + 0.130 0.133 0.142 0.148 0.153 0.161 0.164 0.171 + 0.187 0.200 0.207 0.218 0.220 0.225 0.248 0.257 + 0.273 0.289 0.297 0.307 0.309 0.318 0.333 0.336 + 0.346 0.354 0.376 0.395 0.417 0.435 0.458 0.461 + 0.475 0.514 0.521 0.524 0.534 0.547 0.548 0.562 + 0.570 0.575 0.581 0.588 0.593 0.619 0.626 0.632 + 0.637 0.652 0.654 0.672 0.677 0.691 0.698 0.709 + 0.727 0.754 0.766 0.775 0.809 0.836 0.845 0.871 + 0.886 0.904 0.916 0.946 0.968 1.009 1.030 1.041 + 1.069 1.075 1.086 1.095 1.103 1.109 1.132 1.143 + 1.156 1.160 1.184 1.191 1.194 1.218 1.229 1.255 + 1.276 1.293 1.294 1.316 1.325 1.328 1.340 1.350 + 1.360 1.369 1.373 1.397 1.417 1.431 1.441 1.456 + 1.469 1.484 1.487 1.509 1.527 1.549 1.550 1.569 + 1.586 1.588 1.607 1.620 1.637 1.671 1.703 1.725 + 1.833 1.843 1.958 2.134 2.277 2.360 2.423 2.439 + 2.488 2.515 2.522 2.546 2.576 2.597 2.624 2.675 + 2.700 2.756 2.777 2.804 2.814 2.836 2.878 2.884 + 2.905 2.912 2.925 2.954 2.966 2.992 3.011 3.023 + 3.049 3.066 3.077 3.126 3.141 3.148 3.182 3.192 + 3.203 3.247 3.258 3.272 3.280 3.290 3.303 3.339 + 3.364 3.376 3.381 3.391 3.432 3.439 3.467 3.485 + 3.507 3.527 3.542 3.567 3.586 3.606 3.632 3.654 + 3.684 3.714 3.733 3.734 3.781 3.786 3.822 3.845 + 3.855 3.883 3.884 3.908 3.919 3.957 3.967 3.994 + 3.997 4.027 4.039 4.056 4.096 4.128 4.138 4.153 + 4.164 4.188 4.212 4.229 4.259 4.297 4.305 4.310 + 4.348 4.354 4.369 4.387 4.407 4.431 4.448 4.474 + 4.499 4.526 4.569 4.595 4.601 4.633 4.663 4.711 + 4.869 4.881 5.019 5.089 5.130 5.207 5.265 5.309 + 5.381 5.442 5.502 5.511 5.536 5.568 5.592 5.606 + 5.626 5.645 5.655 5.682 6.169 6.365 6.895 6.930 + 6.989 7.300 7.388 7.611 23.972 24.141 24.165 24.286 + 24.433 49.936 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.640700 -0.028917 + 2 C -0.206480 0.646141 + 3 C -0.605286 -0.025630 + 4 C -0.048569 -0.068449 + 5 C -0.598925 0.004602 + 6 O -0.295432 0.374428 + 7 H 0.209038 0.041153 + 8 H 0.233027 0.011948 + 9 H 0.205316 0.003082 + 10 H 0.278350 -0.036857 + 11 H 0.208687 0.008582 + 12 H 0.192671 0.027121 + 13 H 0.223947 0.003585 + 14 H 0.230400 0.027276 + 15 H 0.219875 0.004866 + 16 H 0.186422 0.000536 + 17 H 0.207660 0.006532 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0379 Y -2.8037 Z 0.2167 + Tot 3.4729 + Quadrupole Moments (Debye-Ang) + XX -39.8205 XY -4.0763 YY -43.5565 + XZ 0.8581 YZ 0.2181 ZZ -38.9511 + Octopole Moments (Debye-Ang^2) + XXX 2.6331 XXY -4.6424 XYY -5.3759 + YYY -2.2870 XXZ -0.0155 XYZ 0.6010 + YYZ -1.3341 XZZ 1.8375 YZZ 1.2901 + ZZZ -2.2662 + Hexadecapole Moments (Debye-Ang^3) + XXXX -523.8469 XXXY 1.8883 XXYY -157.6622 + XYYY 0.4311 YYYY -351.8136 XXXZ 6.2152 + XXYZ 0.3591 XYYZ -0.3000 YYYZ -3.7637 + XXZZ -106.5832 XYZZ 2.0874 YYZZ -75.2013 + XZZZ -6.7086 YZZZ -0.9576 ZZZZ -91.4435 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.7999242 4.6300779 3.1685643 -2.5856518 -3.8329875 -6.4740646 + 2 2.3683418 1.1350318 -1.8522219 5.5361405 2.2320112 -14.2072305 + 3 -0.0817734 2.2856413 -0.9405563 -4.3352644 0.6312987 3.6118843 + 7 8 9 10 11 12 + 1 3.8459091 0.2518536 -1.6125107 -1.4527112 0.8414161 3.8250142 + 2 1.0920977 0.9861811 3.5369161 -0.1870432 -0.8470115 -0.5874261 + 3 0.7760704 -3.7588003 1.0609918 4.8731237 -3.7590301 1.1268828 + 13 14 15 16 17 + 1 -1.0933744 1.5699868 -0.7185958 0.8866669 -4.0495170 + 2 -3.8793945 0.0117847 0.6631158 3.7275262 0.2711808 + 3 1.0862422 -4.3276282 3.9693119 -0.8636011 -1.3547934 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000800 -0.0003791 0.0001179 0.0004686 0.0000308 -0.0001499 + 2 0.0000271 -0.0001933 0.0000024 0.0004752 -0.0000549 -0.0003679 + 3 -0.0001146 -0.0000720 -0.0000539 0.0000374 0.0000071 0.0001623 + 7 8 9 10 11 12 + 1 0.0000103 -0.0000372 0.0000205 0.0000957 0.0000897 -0.0000387 + 2 -0.0000254 -0.0000041 -0.0000218 0.0000380 0.0000636 -0.0000633 + 3 -0.0000154 0.0000035 0.0000535 0.0000467 0.0000041 0.0000841 + 13 14 15 16 17 + 1 -0.0000598 -0.0000612 0.0000322 -0.0000391 -0.0000208 + 2 -0.0000001 -0.0000014 0.0000002 0.0001055 0.0000202 + 3 -0.0000680 -0.0000183 0.0000093 -0.0000622 -0.0000036 + Max gradient component = 4.752E-04 + RMS gradient = 1.352E-04 + Gradient time: CPU 131.78 s wall 131.74 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.952666 Powell + 0.047334 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 17 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3613880767 -1.3901968599 0.1028809405 + 2 C -0.8749249624 -0.0672085663 -0.4154033708 + 3 C -1.6141403702 1.1566315659 0.0370971406 + 4 C 0.9881541177 0.2247518849 0.4138012961 + 5 C 1.7578294739 -0.9869329855 -0.0908195958 + 6 O 1.2625550624 1.3639498258 0.0010712209 + 7 H -2.4152549247 -1.5324542357 -0.1894843552 + 8 H -1.3290488196 -1.4217732540 1.2017577112 + 9 H -0.7922587079 -2.2370342226 -0.2939444898 + 10 H -0.5211698285 -0.0531990035 -1.4486947748 + 11 H -1.6894738292 1.1827958636 1.1338385150 + 12 H -2.6414858639 1.1434612005 -0.3616554854 + 13 H -1.1131925795 2.0691487028 -0.2983196901 + 14 H 0.5297694125 0.1110126515 1.4239686308 + 15 H 1.8269218940 -0.9624527680 -1.1845674135 + 16 H 1.3091229701 -1.9297344610 0.2390127762 + 17 H 2.7772379589 -0.9318935160 0.3139631063 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185754999 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.995679 Powell + 0.004321 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.007571 0.000240 0.006423 0.009725 0.022246 0.026756 + 0.034579 0.037351 0.040582 0.052180 0.054652 0.057919 + 0.058592 0.059673 0.060431 0.062476 0.071099 0.077924 + 0.093890 0.099926 0.111817 0.114697 0.125026 0.144073 + 0.144948 0.153110 0.159916 0.159979 0.160025 0.181033 + 0.295980 0.306872 0.320816 0.326320 0.334728 0.335435 + 0.337482 0.338511 0.339465 0.339764 0.339842 0.343699 + 0.345202 0.348217 0.802994 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000128 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00001593 + Step Taken. Stepsize is 0.201880 + + Maximum Tolerance Cnvgd? + Gradient 0.000236 0.000300 YES + Displacement 0.097366 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.196366 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3545713463 -1.3909458613 0.0882635936 + 2 C -0.8747302280 -0.0613484726 -0.4189278268 + 3 C -1.6162304171 1.1568259555 0.0450118705 + 4 C 0.9893452736 0.2302374660 0.4090691303 + 5 C 1.7513694907 -0.9936725285 -0.0778432040 + 6 O 1.2704482010 1.3620195340 -0.0191158301 + 7 H -2.4095550547 -1.5340522698 -0.1995351687 + 8 H -1.3156470613 -1.4341703546 1.1866036483 + 9 H -0.7834861111 -2.2304954769 -0.3211453884 + 10 H -0.5220293854 -0.0370778547 -1.4523061342 + 11 H -1.6909481158 1.1734481864 1.1420076803 + 12 H -2.6439518981 1.1454180154 -0.3528189371 + 13 H -1.1173663027 2.0731021971 -0.2833338804 + 14 H 0.5298171488 0.1329958543 1.4204320079 + 15 H 1.7911462338 -1.0054138396 -1.1734081357 + 16 H 1.3144796273 -1.9261333317 0.2947590690 + 17 H 2.7811628722 -0.9218653963 0.2967896676 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.5694761435 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9165 shell pairs + There are 47615 function pairs ( 57324 Cartesian) + Smallest overlap matrix eigenvalue = 2.26E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1836626483 2.93E-04 Done DIIS. Switching to GDM + 2 -272.1857313339 1.11E-03 Normal BFGS step + 3 -272.1857555221 1.82E-03 Normal BFGS step + 4 -272.1857611549 1.07E-03 Normal BFGS step + 5 -272.1857642191 1.09E-04 Normal BFGS step + 6 -272.1857643362 4.23E-05 Normal BFGS step + 7 -272.1857643994 2.43E-05 Normal BFGS step + 8 -272.1857644013 1.88E-05 Normal BFGS step + 9 -272.1857644023 1.39E-05 Normal BFGS step + 10 -272.1857644028 4.18E-06 Normal BFGS step + 11 -272.1857644029 2.19E-06 Normal BFGS step + 12 -272.1857644030 8.65E-07 Normal BFGS step + 13 -272.1857644030 1.49E-07 Normal BFGS step + 14 -272.1857644030 7.31E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.891489979401195E-009 + 15 -272.1857644030 4.88E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.891489979401195E-009 + 16 -272.1857644029 2.90E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.891489979401195E-009 + 17 -272.1857644028 9.75E-09 Convergence criterion met + --------------------------------------- + = 0.7685 + SCF time: CPU 2107.42 s wall 2112.16 s + SCF energy in the final basis set = -272.1857644028 + Total energy in the final basis set = -272.1857644028 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.545 -10.574 -10.546 -10.508 -10.495 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.484 -0.475 -0.458 -0.437 -0.430 -0.429 -0.328 + -0.279 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.020 0.025 + 0.030 0.037 0.051 0.056 0.066 0.067 0.078 0.085 + 0.097 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.136 0.142 0.149 0.153 0.162 0.166 0.171 0.187 + 0.196 0.203 0.217 0.220 0.223 0.248 0.254 0.271 + 0.287 0.291 0.302 0.306 0.311 0.330 0.334 0.341 + 0.353 0.374 0.391 0.414 0.433 0.457 0.462 0.472 + 0.498 0.518 0.523 0.532 0.544 0.546 0.561 0.565 + 0.575 0.580 0.589 0.590 0.613 0.616 0.625 0.626 + 0.644 0.651 0.671 0.676 0.689 0.696 0.706 0.724 + 0.753 0.761 0.774 0.804 0.831 0.842 0.867 0.884 + 0.902 0.914 0.939 0.965 1.004 1.025 1.042 1.066 + 1.074 1.085 1.086 1.102 1.104 1.131 1.136 1.147 + 1.156 1.173 1.185 1.187 1.211 1.222 1.242 1.271 + 1.283 1.288 1.311 1.313 1.320 1.330 1.338 1.347 + 1.367 1.369 1.385 1.410 1.421 1.436 1.450 1.468 + 1.477 1.482 1.506 1.522 1.539 1.541 1.560 1.578 + 1.583 1.600 1.611 1.628 1.657 1.687 1.714 1.819 + 1.830 1.956 2.118 2.283 2.351 2.416 2.429 2.480 + 2.506 2.511 2.538 2.572 2.586 2.594 2.669 2.674 + 2.701 2.718 2.776 2.783 2.801 2.846 2.867 2.892 + 2.905 2.914 2.943 2.948 2.986 3.006 3.016 3.034 + 3.061 3.067 3.122 3.131 3.142 3.168 3.184 3.188 + 3.230 3.243 3.255 3.270 3.283 3.301 3.325 3.349 + 3.366 3.382 3.386 3.419 3.425 3.445 3.480 3.503 + 3.514 3.537 3.561 3.572 3.595 3.615 3.629 3.651 + 3.695 3.707 3.721 3.753 3.772 3.796 3.825 3.853 + 3.875 3.880 3.900 3.919 3.944 3.958 3.989 3.994 + 4.018 4.031 4.052 4.077 4.124 4.127 4.150 4.153 + 4.182 4.183 4.211 4.249 4.271 4.276 4.288 4.308 + 4.339 4.363 4.389 4.395 4.419 4.436 4.460 4.479 + 4.513 4.539 4.551 4.564 4.599 4.617 4.666 4.782 + 4.809 5.011 5.054 5.109 5.162 5.236 5.290 5.370 + 5.393 5.415 5.467 5.518 5.563 5.591 5.605 5.618 + 5.639 5.659 5.689 6.169 6.391 6.869 6.903 6.997 + 7.282 7.397 7.625 23.966 24.141 24.161 24.269 24.437 + 49.939 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.468 -0.454 -0.434 -0.430 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.015 -0.015 -0.006 0.011 0.013 0.018 + 0.024 0.027 0.042 0.048 0.058 0.064 0.067 0.077 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.152 0.161 0.164 0.171 + 0.188 0.200 0.206 0.217 0.221 0.224 0.249 0.258 + 0.273 0.289 0.298 0.307 0.309 0.318 0.334 0.336 + 0.346 0.353 0.375 0.394 0.417 0.434 0.458 0.462 + 0.474 0.514 0.521 0.525 0.534 0.546 0.549 0.562 + 0.569 0.576 0.583 0.589 0.594 0.618 0.626 0.632 + 0.637 0.652 0.654 0.672 0.678 0.691 0.698 0.709 + 0.728 0.753 0.763 0.776 0.811 0.835 0.846 0.870 + 0.886 0.902 0.916 0.944 0.970 1.007 1.027 1.046 + 1.070 1.077 1.088 1.096 1.105 1.108 1.132 1.143 + 1.153 1.161 1.184 1.190 1.194 1.220 1.230 1.254 + 1.278 1.293 1.293 1.317 1.326 1.328 1.340 1.350 + 1.360 1.371 1.374 1.396 1.416 1.430 1.438 1.453 + 1.469 1.483 1.489 1.508 1.527 1.548 1.552 1.567 + 1.585 1.588 1.608 1.621 1.638 1.671 1.700 1.724 + 1.834 1.843 1.960 2.133 2.282 2.360 2.424 2.440 + 2.487 2.515 2.518 2.545 2.577 2.600 2.625 2.675 + 2.702 2.756 2.779 2.804 2.814 2.837 2.879 2.885 + 2.906 2.909 2.926 2.955 2.969 2.993 3.013 3.024 + 3.050 3.063 3.075 3.126 3.141 3.145 3.182 3.193 + 3.204 3.246 3.258 3.271 3.274 3.293 3.308 3.338 + 3.360 3.377 3.386 3.393 3.429 3.439 3.466 3.487 + 3.506 3.528 3.541 3.567 3.586 3.602 3.634 3.654 + 3.686 3.713 3.734 3.736 3.781 3.788 3.822 3.845 + 3.854 3.882 3.884 3.908 3.919 3.957 3.968 3.992 + 3.997 4.026 4.040 4.058 4.099 4.126 4.136 4.153 + 4.163 4.190 4.212 4.228 4.259 4.292 4.303 4.312 + 4.347 4.355 4.370 4.390 4.405 4.429 4.445 4.479 + 4.498 4.526 4.569 4.596 4.602 4.635 4.663 4.711 + 4.869 4.882 5.016 5.089 5.129 5.206 5.266 5.307 + 5.380 5.441 5.504 5.510 5.537 5.568 5.593 5.606 + 5.627 5.645 5.656 5.682 6.169 6.365 6.894 6.931 + 6.990 7.301 7.389 7.611 23.973 24.141 24.165 24.286 + 24.433 49.936 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.647177 -0.029036 + 2 C -0.210148 0.645623 + 3 C -0.604082 -0.025707 + 4 C -0.047290 -0.068670 + 5 C -0.608863 0.004761 + 6 O -0.295678 0.374438 + 7 H 0.208878 0.041374 + 8 H 0.236380 0.012082 + 9 H 0.208718 0.003133 + 10 H 0.281824 -0.036877 + 11 H 0.206741 0.008550 + 12 H 0.192732 0.027351 + 13 H 0.224199 0.003673 + 14 H 0.230883 0.027366 + 15 H 0.223043 0.004947 + 16 H 0.190282 0.000686 + 17 H 0.209559 0.006307 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0534 Y -2.7926 Z 0.2512 + Tot 3.4754 + Quadrupole Moments (Debye-Ang) + XX -39.8637 XY -4.0990 YY -43.5380 + XZ 0.9239 YZ 0.2932 ZZ -38.9639 + Octopole Moments (Debye-Ang^2) + XXX 2.4611 XXY -4.6616 XYY -5.4088 + YYY -2.2226 XXZ 0.1521 XYZ 0.7148 + YYZ -1.1156 XZZ 1.7351 YZZ 1.2228 + ZZZ -1.9630 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5814 XXXY 2.0761 XXYY -157.6432 + XYYY 0.6307 YYYY -352.7287 XXXZ 5.9465 + XXYZ 0.5527 XYYZ -0.3030 YYYZ -3.6652 + XXZZ -106.6576 XYZZ 2.1319 YYZZ -75.0645 + XZZZ -6.9084 YZZZ -0.8662 ZZZZ -91.3114 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8428465 4.6948172 3.1266833 -2.6042518 -3.8542066 -6.5264612 + 2 2.3547831 1.1970154 -1.8824844 5.4842806 2.2149460 -14.1309657 + 3 -0.0118645 2.2282627 -0.9948706 -4.3945912 0.5793016 3.8339223 + 7 8 9 10 11 12 + 1 3.8534290 0.2092036 -1.6359530 -1.4583990 0.8478631 3.8275955 + 2 1.0967203 1.0271233 3.5120433 -0.2371498 -0.8172113 -0.5911286 + 3 0.7735434 -3.7460392 1.0991515 4.8807103 -3.7582794 1.1169437 + 13 14 15 16 17 + 1 -1.0783736 1.5792586 -0.6006889 0.8762887 -4.0996514 + 2 -3.8865120 -0.0496737 0.7996901 3.6958610 0.2126624 + 3 1.0489860 -4.3270806 3.9486600 -1.0114392 -1.2653168 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002218 -0.0004753 0.0001216 0.0004745 0.0000288 -0.0000952 + 2 0.0000008 -0.0002697 0.0000331 0.0004386 -0.0000780 -0.0003605 + 3 -0.0001231 -0.0001309 -0.0001080 -0.0000602 0.0000467 0.0002485 + 7 8 9 10 11 12 + 1 0.0000055 -0.0000436 0.0000943 0.0001340 0.0001082 -0.0000537 + 2 -0.0000297 0.0000035 0.0000381 0.0000280 0.0000838 -0.0000721 + 3 0.0000063 0.0000034 -0.0000024 0.0000800 0.0000221 0.0001163 + 13 14 15 16 17 + 1 -0.0000835 0.0000028 0.0000199 -0.0000419 0.0000255 + 2 -0.0000139 -0.0000235 0.0000373 0.0001815 0.0000028 + 3 -0.0000726 -0.0000255 0.0000247 0.0000271 -0.0000525 + Max gradient component = 4.753E-04 + RMS gradient = 1.516E-04 + Gradient time: CPU 131.31 s wall 131.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.986608 Powell + 0.013392 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 18 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3545713463 -1.3909458613 0.0882635936 + 2 C -0.8747302280 -0.0613484726 -0.4189278268 + 3 C -1.6162304171 1.1568259555 0.0450118705 + 4 C 0.9893452736 0.2302374660 0.4090691303 + 5 C 1.7513694907 -0.9936725285 -0.0778432040 + 6 O 1.2704482010 1.3620195340 -0.0191158301 + 7 H -2.4095550547 -1.5340522698 -0.1995351687 + 8 H -1.3156470613 -1.4341703546 1.1866036483 + 9 H -0.7834861111 -2.2304954769 -0.3211453884 + 10 H -0.5220293854 -0.0370778547 -1.4523061342 + 11 H -1.6909481158 1.1734481864 1.1420076803 + 12 H -2.6439518981 1.1454180154 -0.3528189371 + 13 H -1.1173663027 2.0731021971 -0.2833338804 + 14 H 0.5298171488 0.1329958543 1.4204320079 + 15 H 1.7911462338 -1.0054138396 -1.1734081357 + 16 H 1.3144796273 -1.9261333317 0.2947590690 + 17 H 2.7811628722 -0.9218653963 0.2967896676 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185764403 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.999626 Powell + 0.000374 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.007542 0.000224 0.006418 0.009721 0.022202 0.026753 + 0.034551 0.037353 0.040579 0.052180 0.054652 0.057919 + 0.058579 0.059673 0.060421 0.062476 0.071094 0.077919 + 0.093889 0.099925 0.111817 0.114697 0.125023 0.144073 + 0.144946 0.153110 0.159916 0.159979 0.160025 0.181029 + 0.295980 0.306872 0.320816 0.326320 0.334728 0.335435 + 0.337482 0.338510 0.339465 0.339764 0.339842 0.343699 + 0.345202 0.348216 0.802965 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000221 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00001257 + Step Taken. Stepsize is 0.125592 + + Maximum Tolerance Cnvgd? + Gradient 0.000295 0.000300 YES + Displacement 0.055823 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.136389 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3490296317 -1.3916682887 0.0790492742 + 2 C -0.8749555832 -0.0574642517 -0.4212530747 + 3 C -1.6179173509 1.1562537228 0.0517072321 + 4 C 0.9910415772 0.2353660802 0.4036341475 + 5 C 1.7466504975 -0.9983378273 -0.0690372908 + 6 O 1.2757392712 1.3604364318 -0.0391207026 + 7 H -2.4049221075 -1.5358638325 -0.2048751723 + 8 H -1.3049101119 -1.4421427655 1.1769303248 + 9 H -0.7771332336 -2.2265443769 -0.3386463244 + 10 H -0.5243119781 -0.0255284715 -1.4551070172 + 11 H -1.6981024452 1.1617942057 1.1483972238 + 12 H -2.6437187092 1.1498581238 -0.3511715112 + 13 H -1.1169060823 2.0753348028 -0.2657188545 + 14 H 0.5304231933 0.1523596399 1.4158533043 + 15 H 1.7705931992 -1.0340369590 -1.1646544704 + 16 H 1.3150170360 -1.9226544985 0.3295676237 + 17 H 2.7816953861 -0.9182899129 0.2889474497 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.5846328880 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9164 shell pairs + There are 47610 function pairs ( 57318 Cartesian) + Smallest overlap matrix eigenvalue = 2.23E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1844554617 2.37E-04 Done DIIS. Switching to GDM + 2 -272.1857546533 1.03E-03 Normal BFGS step + 3 -272.1857670189 1.37E-03 Normal BFGS step + 4 -272.1857706095 7.63E-04 Normal BFGS step + 5 -272.1857721509 5.43E-05 Normal BFGS step + 6 -272.1857722235 3.17E-05 Normal BFGS step + 7 -272.1857722528 2.02E-05 Normal BFGS step + 8 -272.1857722554 1.54E-05 Normal BFGS step + 9 -272.1857722565 9.52E-06 Normal BFGS step + 10 -272.1857722568 4.23E-06 Normal BFGS step + 11 -272.1857722569 2.32E-06 Normal BFGS step + 12 -272.1857722570 9.53E-07 Normal BFGS step + 13 -272.1857722570 4.05E-07 Normal BFGS step + 14 -272.1857722570 2.23E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.674228794478540E-009 + 15 -272.1857722570 5.82E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.674228794478540E-009 + 16 -272.1857722569 2.42E-08 Normal BFGS step + 17 -272.1857722569 7.00E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 2117.67 s wall 2124.08 s + SCF energy in the final basis set = -272.1857722569 + Total energy in the final basis set = -272.1857722569 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.545 -10.574 -10.546 -10.508 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.534 -0.509 + -0.495 -0.484 -0.475 -0.458 -0.437 -0.430 -0.429 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.020 0.025 + 0.030 0.037 0.051 0.056 0.066 0.067 0.078 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.136 0.142 0.149 0.153 0.162 0.165 0.171 0.187 + 0.197 0.203 0.217 0.220 0.223 0.248 0.254 0.271 + 0.288 0.291 0.303 0.306 0.311 0.332 0.334 0.340 + 0.353 0.374 0.391 0.414 0.431 0.458 0.462 0.472 + 0.498 0.518 0.524 0.532 0.543 0.546 0.561 0.565 + 0.575 0.580 0.589 0.591 0.613 0.616 0.625 0.627 + 0.644 0.651 0.671 0.676 0.689 0.697 0.706 0.724 + 0.752 0.759 0.775 0.804 0.830 0.843 0.866 0.884 + 0.901 0.914 0.938 0.966 1.004 1.023 1.044 1.066 + 1.075 1.085 1.088 1.102 1.106 1.131 1.136 1.146 + 1.157 1.172 1.186 1.187 1.213 1.223 1.241 1.272 + 1.283 1.288 1.309 1.314 1.320 1.329 1.339 1.347 + 1.367 1.372 1.385 1.410 1.420 1.434 1.447 1.468 + 1.476 1.482 1.505 1.522 1.538 1.542 1.558 1.577 + 1.584 1.600 1.613 1.629 1.657 1.685 1.714 1.819 + 1.831 1.957 2.117 2.286 2.351 2.417 2.428 2.479 + 2.505 2.510 2.537 2.572 2.588 2.595 2.669 2.674 + 2.702 2.719 2.776 2.783 2.803 2.846 2.868 2.893 + 2.903 2.914 2.943 2.949 2.988 3.007 3.016 3.034 + 3.060 3.066 3.122 3.131 3.139 3.168 3.184 3.188 + 3.230 3.243 3.254 3.265 3.286 3.304 3.326 3.346 + 3.366 3.385 3.388 3.418 3.423 3.445 3.481 3.503 + 3.516 3.536 3.562 3.572 3.592 3.615 3.629 3.654 + 3.694 3.708 3.722 3.754 3.772 3.797 3.825 3.852 + 3.876 3.879 3.900 3.919 3.943 3.958 3.988 3.993 + 4.017 4.032 4.053 4.079 4.123 4.126 4.150 4.153 + 4.181 4.185 4.211 4.249 4.267 4.277 4.288 4.309 + 4.338 4.366 4.391 4.394 4.419 4.435 4.461 4.480 + 4.513 4.539 4.552 4.564 4.600 4.618 4.666 4.783 + 4.810 5.009 5.054 5.108 5.162 5.236 5.290 5.369 + 5.393 5.415 5.468 5.519 5.564 5.591 5.605 5.618 + 5.638 5.660 5.690 6.169 6.392 6.868 6.904 6.998 + 7.283 7.398 7.625 23.967 24.140 24.161 24.269 24.437 + 49.939 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.430 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.015 -0.015 -0.006 0.011 0.013 0.018 + 0.023 0.028 0.042 0.048 0.058 0.064 0.067 0.076 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.134 0.142 0.148 0.152 0.161 0.164 0.171 + 0.188 0.201 0.205 0.217 0.221 0.223 0.249 0.259 + 0.274 0.289 0.299 0.307 0.309 0.318 0.335 0.336 + 0.345 0.353 0.375 0.394 0.416 0.432 0.459 0.462 + 0.473 0.514 0.521 0.526 0.534 0.546 0.549 0.562 + 0.569 0.576 0.583 0.590 0.595 0.617 0.626 0.632 + 0.637 0.651 0.654 0.672 0.678 0.691 0.699 0.708 + 0.728 0.752 0.761 0.777 0.812 0.835 0.847 0.869 + 0.886 0.901 0.916 0.943 0.971 1.007 1.025 1.048 + 1.071 1.078 1.088 1.098 1.104 1.110 1.132 1.143 + 1.152 1.162 1.183 1.189 1.196 1.222 1.230 1.254 + 1.279 1.292 1.294 1.317 1.325 1.328 1.340 1.350 + 1.360 1.371 1.377 1.395 1.415 1.429 1.437 1.451 + 1.470 1.482 1.489 1.508 1.527 1.547 1.553 1.565 + 1.583 1.588 1.609 1.621 1.639 1.671 1.698 1.724 + 1.834 1.844 1.962 2.132 2.285 2.360 2.425 2.439 + 2.486 2.514 2.518 2.545 2.577 2.601 2.626 2.676 + 2.704 2.756 2.782 2.805 2.813 2.839 2.879 2.886 + 2.905 2.909 2.927 2.954 2.970 2.994 3.013 3.024 + 3.050 3.061 3.074 3.126 3.139 3.144 3.181 3.193 + 3.204 3.246 3.257 3.269 3.271 3.295 3.311 3.338 + 3.358 3.376 3.389 3.394 3.427 3.439 3.467 3.489 + 3.505 3.529 3.540 3.568 3.585 3.600 3.635 3.655 + 3.686 3.713 3.734 3.738 3.781 3.790 3.822 3.844 + 3.853 3.881 3.884 3.908 3.919 3.957 3.969 3.991 + 3.997 4.025 4.041 4.059 4.101 4.124 4.136 4.153 + 4.163 4.191 4.212 4.228 4.259 4.287 4.302 4.315 + 4.347 4.355 4.373 4.391 4.404 4.429 4.444 4.482 + 4.498 4.525 4.570 4.596 4.602 4.637 4.663 4.711 + 4.869 4.883 5.014 5.090 5.129 5.207 5.267 5.306 + 5.380 5.441 5.504 5.510 5.538 5.569 5.594 5.606 + 5.627 5.644 5.657 5.682 6.169 6.366 6.893 6.931 + 6.990 7.301 7.390 7.611 23.975 24.140 24.165 24.286 + 24.433 49.936 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.653234 -0.029060 + 2 C -0.212236 0.645825 + 3 C -0.602422 -0.025804 + 4 C -0.044329 -0.068468 + 5 C -0.617039 0.004708 + 6 O -0.296194 0.373604 + 7 H 0.208787 0.041575 + 8 H 0.238999 0.012142 + 9 H 0.211092 0.003192 + 10 H 0.284429 -0.036873 + 11 H 0.204587 0.008351 + 12 H 0.193277 0.027622 + 13 H 0.224570 0.003913 + 14 H 0.230693 0.027320 + 15 H 0.225684 0.004997 + 16 H 0.192874 0.000787 + 17 H 0.210462 0.006171 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0627 Y -2.7839 Z 0.2851 + Tot 3.4765 + Quadrupole Moments (Debye-Ang) + XX -39.8963 XY -4.1120 YY -43.5201 + XZ 0.9860 YZ 0.3658 ZZ -38.9771 + Octopole Moments (Debye-Ang^2) + XXX 2.3354 XXY -4.6692 XYY -5.4246 + YYY -2.1865 XXZ 0.3117 XYZ 0.8232 + YYZ -0.9101 XZZ 1.6513 YZZ 1.1704 + ZZZ -1.6655 + Hexadecapole Moments (Debye-Ang^3) + XXXX -521.8289 XXXY 2.1488 XXYY -157.6005 + XYYY 0.7751 YYYY -353.3213 XXXZ 6.0432 + XXYZ 0.7366 XYYZ -0.1903 YYYZ -3.3737 + XXZZ -106.6498 XYZZ 2.1393 YYZZ -74.9857 + XZZZ -6.8028 YZZZ -0.6818 ZZZZ -91.2243 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8750854 4.7311805 3.0830860 -2.6301667 -3.8634575 -6.5540635 + 2 2.3548157 1.2286227 -1.9030628 5.4383993 2.2082725 -14.0650193 + 3 0.0386370 2.1811360 -1.0372771 -4.4602498 0.5325288 4.0426350 + 7 8 9 10 11 12 + 1 3.8587335 0.1767368 -1.6492682 -1.4544274 0.8757122 3.8226849 + 2 1.1006454 1.0501639 3.4963313 -0.2712446 -0.7809197 -0.6061599 + 3 0.7682765 -3.7378009 1.1220686 4.8881218 -3.7549281 1.1304900 + 13 14 15 16 17 + 1 -1.0765661 1.5873318 -0.5340698 0.8760935 -4.1246255 + 2 -3.8915849 -0.1026610 0.8907411 3.6702961 0.1823640 + 3 0.9982187 -4.3263996 3.9306639 -1.0969518 -1.2191692 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002071 -0.0004717 0.0001579 0.0006059 0.0000229 -0.0001894 + 2 -0.0000417 -0.0002371 0.0000334 0.0005168 -0.0000975 -0.0003990 + 3 -0.0001193 -0.0001072 -0.0000932 0.0000201 -0.0000354 0.0002135 + 7 8 9 10 11 12 + 1 0.0000133 -0.0000461 0.0000946 0.0001506 0.0001094 -0.0000531 + 2 -0.0000332 0.0000120 0.0000539 0.0000536 0.0000774 -0.0000831 + 3 -0.0000008 -0.0000025 0.0000005 0.0000757 0.0000178 0.0001142 + 13 14 15 16 17 + 1 -0.0000806 -0.0000757 0.0000162 -0.0000598 0.0000128 + 2 -0.0000069 -0.0000137 0.0000005 0.0001424 0.0000222 + 3 -0.0000786 -0.0000116 0.0000032 0.0000553 -0.0000515 + Max gradient component = 6.059E-04 + RMS gradient = 1.661E-04 + Gradient time: CPU 130.70 s wall 130.60 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.980768 Powell + 0.019232 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 19 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3490296317 -1.3916682887 0.0790492742 + 2 C -0.8749555832 -0.0574642517 -0.4212530747 + 3 C -1.6179173509 1.1562537228 0.0517072321 + 4 C 0.9910415772 0.2353660802 0.4036341475 + 5 C 1.7466504975 -0.9983378273 -0.0690372908 + 6 O 1.2757392712 1.3604364318 -0.0391207026 + 7 H -2.4049221075 -1.5358638325 -0.2048751723 + 8 H -1.3049101119 -1.4421427655 1.1769303248 + 9 H -0.7771332336 -2.2265443769 -0.3386463244 + 10 H -0.5243119781 -0.0255284715 -1.4551070172 + 11 H -1.6981024452 1.1617942057 1.1483972238 + 12 H -2.6437187092 1.1498581238 -0.3511715112 + 13 H -1.1169060823 2.0753348028 -0.2657188545 + 14 H 0.5304231933 0.1523596399 1.4158533043 + 15 H 1.7705931992 -1.0340369590 -1.1646544704 + 16 H 1.3150170360 -1.9226544985 0.3295676237 + 17 H 2.7816953861 -0.9182899129 0.2889474497 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185772257 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.996985 Powell + 0.003015 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.007406 0.000273 0.006325 0.009707 0.022057 0.026747 + 0.034417 0.037356 0.040575 0.052179 0.054651 0.057917 + 0.058483 0.059671 0.060356 0.062451 0.071062 0.077904 + 0.093885 0.099921 0.111817 0.114697 0.125004 0.144069 + 0.144939 0.153110 0.159916 0.159978 0.160025 0.181015 + 0.295980 0.306872 0.320814 0.326320 0.334728 0.335435 + 0.337482 0.338507 0.339465 0.339764 0.339842 0.343699 + 0.345202 0.348216 0.802820 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000192 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00001595 + Step Taken. Stepsize is 0.158524 + + Maximum Tolerance Cnvgd? + Gradient 0.000259 0.000300 YES + Displacement 0.065989 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.178389 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3414334707 -1.3923680934 0.0680972330 + 2 C -0.8757900684 -0.0523898526 -0.4242710031 + 3 C -1.6213139059 1.1550964123 0.0604317675 + 4 C 0.9938720897 0.2421776589 0.3950522879 + 5 C 1.7408160334 -1.0043362381 -0.0577145406 + 6 O 1.2848864286 1.3578739459 -0.0665784957 + 7 H -2.3989660539 -1.5382735962 -0.2089007213 + 8 H -1.2886432933 -1.4518840615 1.1652241323 + 9 H -0.7690490092 -2.2211063850 -0.3609744316 + 10 H -0.5293527963 -0.0107978941 -1.4591789935 + 11 H -1.7133319581 1.1435580309 1.1560889251 + 12 H -2.6427794150 1.1578413799 -0.3533894215 + 13 H -1.1151105347 2.0777238894 -0.2385037962 + 14 H 0.5334106866 0.1786798121 1.4087208019 + 15 H 1.7466338156 -1.0692574268 -1.1523087045 + 16 H 1.3137481642 -1.9171146745 0.3716587275 + 17 H 2.7816562144 -0.9165510847 0.2810483949 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.5682897626 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9165 shell pairs + There are 47619 function pairs ( 57327 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1838987249 3.17E-04 Done DIIS. Switching to GDM + 2 -272.1857504947 1.36E-03 Normal BFGS step + 3 -272.1857714940 1.89E-03 Normal BFGS step + 4 -272.1857785248 9.59E-04 Normal BFGS step + 5 -272.1857810259 8.65E-05 Normal BFGS step + 6 -272.1857811684 4.08E-05 Normal BFGS step + 7 -272.1857812174 2.57E-05 Normal BFGS step + 8 -272.1857812216 1.96E-05 Normal BFGS step + 9 -272.1857812233 1.29E-05 Normal BFGS step + 10 -272.1857812238 5.32E-06 Normal BFGS step + 11 -272.1857812240 2.99E-06 Normal BFGS step + 12 -272.1857812241 1.23E-06 Normal BFGS step + 13 -272.1857812241 5.91E-07 Normal BFGS step + 14 -272.1857812241 3.13E-07 Normal BFGS step + 15 -272.1857812241 1.37E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.653604479040505E-009 + 16 -272.1857812240 2.80E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.821911836674683E-009 + 17 -272.1857812240 1.05E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.821911836674683E-009 + 18 -272.1857812237 2.26E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 2253.99 s wall 2261.62 s + SCF energy in the final basis set = -272.1857812237 + Total energy in the final basis set = -272.1857812237 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.545 -10.574 -10.546 -10.508 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.534 -0.510 + -0.495 -0.484 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.037 0.051 0.056 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.118 0.123 0.125 0.127 0.131 + 0.136 0.143 0.149 0.152 0.162 0.165 0.172 0.187 + 0.197 0.202 0.217 0.220 0.223 0.249 0.255 0.272 + 0.288 0.292 0.303 0.306 0.310 0.332 0.335 0.340 + 0.352 0.374 0.390 0.413 0.430 0.458 0.462 0.472 + 0.497 0.518 0.525 0.532 0.543 0.547 0.561 0.564 + 0.575 0.580 0.591 0.592 0.612 0.616 0.624 0.627 + 0.643 0.651 0.670 0.677 0.689 0.699 0.706 0.725 + 0.752 0.758 0.776 0.805 0.829 0.844 0.865 0.885 + 0.901 0.914 0.937 0.967 1.004 1.021 1.047 1.067 + 1.076 1.084 1.090 1.099 1.110 1.131 1.137 1.145 + 1.159 1.170 1.185 1.189 1.217 1.224 1.241 1.273 + 1.283 1.288 1.307 1.314 1.320 1.328 1.340 1.346 + 1.368 1.377 1.384 1.410 1.419 1.432 1.444 1.469 + 1.474 1.483 1.505 1.523 1.536 1.543 1.556 1.575 + 1.584 1.600 1.614 1.630 1.657 1.683 1.713 1.819 + 1.832 1.958 2.116 2.289 2.352 2.418 2.428 2.479 + 2.503 2.510 2.537 2.572 2.589 2.596 2.669 2.675 + 2.704 2.719 2.777 2.783 2.805 2.846 2.870 2.894 + 2.901 2.914 2.943 2.949 2.990 3.007 3.016 3.033 + 3.057 3.066 3.122 3.131 3.136 3.167 3.183 3.189 + 3.229 3.241 3.254 3.260 3.289 3.309 3.328 3.342 + 3.367 3.388 3.391 3.415 3.421 3.445 3.481 3.502 + 3.519 3.536 3.562 3.572 3.589 3.616 3.629 3.657 + 3.693 3.711 3.724 3.755 3.772 3.798 3.824 3.850 + 3.877 3.877 3.899 3.919 3.942 3.959 3.987 3.990 + 4.016 4.034 4.054 4.083 4.121 4.126 4.151 4.153 + 4.181 4.187 4.211 4.247 4.261 4.279 4.289 4.308 + 4.338 4.370 4.392 4.394 4.419 4.433 4.462 4.481 + 4.513 4.540 4.552 4.563 4.602 4.618 4.666 4.783 + 4.810 5.007 5.054 5.106 5.162 5.236 5.289 5.368 + 5.394 5.415 5.468 5.520 5.565 5.592 5.605 5.619 + 5.637 5.662 5.690 6.169 6.393 6.867 6.905 6.998 + 7.283 7.399 7.625 23.968 24.140 24.161 24.269 24.437 + 49.939 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.430 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.018 + 0.023 0.028 0.042 0.048 0.057 0.064 0.067 0.076 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.134 0.142 0.148 0.151 0.161 0.163 0.172 + 0.188 0.201 0.204 0.217 0.221 0.223 0.250 0.259 + 0.275 0.289 0.300 0.306 0.309 0.318 0.335 0.336 + 0.345 0.352 0.375 0.394 0.416 0.431 0.460 0.462 + 0.473 0.513 0.521 0.527 0.534 0.545 0.550 0.562 + 0.568 0.576 0.584 0.591 0.596 0.616 0.626 0.633 + 0.636 0.650 0.654 0.672 0.679 0.691 0.701 0.708 + 0.729 0.752 0.759 0.778 0.813 0.834 0.848 0.868 + 0.887 0.901 0.917 0.942 0.971 1.007 1.023 1.051 + 1.072 1.080 1.087 1.100 1.102 1.113 1.133 1.144 + 1.150 1.164 1.182 1.187 1.197 1.225 1.231 1.253 + 1.280 1.292 1.294 1.316 1.324 1.329 1.338 1.350 + 1.360 1.372 1.382 1.394 1.414 1.428 1.434 1.449 + 1.470 1.481 1.490 1.507 1.527 1.545 1.553 1.563 + 1.581 1.588 1.609 1.622 1.640 1.671 1.696 1.723 + 1.834 1.845 1.962 2.131 2.288 2.361 2.427 2.439 + 2.486 2.512 2.518 2.544 2.578 2.602 2.627 2.675 + 2.706 2.756 2.785 2.805 2.811 2.840 2.879 2.887 + 2.903 2.910 2.928 2.954 2.971 2.995 3.014 3.023 + 3.050 3.059 3.074 3.126 3.136 3.144 3.182 3.194 + 3.204 3.245 3.256 3.264 3.269 3.298 3.315 3.338 + 3.354 3.376 3.394 3.395 3.424 3.439 3.468 3.491 + 3.504 3.530 3.540 3.568 3.585 3.597 3.637 3.656 + 3.686 3.711 3.735 3.740 3.781 3.792 3.821 3.844 + 3.853 3.880 3.883 3.908 3.919 3.955 3.969 3.988 + 3.996 4.024 4.043 4.062 4.103 4.122 4.135 4.153 + 4.165 4.192 4.211 4.228 4.257 4.282 4.300 4.319 + 4.346 4.355 4.378 4.393 4.404 4.428 4.443 4.485 + 4.497 4.523 4.573 4.595 4.602 4.638 4.663 4.710 + 4.869 4.885 5.012 5.090 5.127 5.207 5.268 5.304 + 5.379 5.440 5.505 5.510 5.538 5.569 5.595 5.607 + 5.628 5.644 5.659 5.683 6.169 6.367 6.891 6.932 + 6.991 7.301 7.391 7.611 23.976 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.662545 -0.029045 + 2 C -0.212424 0.645949 + 3 C -0.600304 -0.025969 + 4 C -0.041385 -0.068371 + 5 C -0.627809 0.004629 + 6 O -0.297063 0.372637 + 7 H 0.208696 0.041821 + 8 H 0.242732 0.012230 + 9 H 0.214247 0.003243 + 10 H 0.287589 -0.036794 + 11 H 0.201435 0.007941 + 12 H 0.194233 0.028040 + 13 H 0.225075 0.004372 + 14 H 0.230626 0.027403 + 15 H 0.229450 0.005042 + 16 H 0.196099 0.000902 + 17 H 0.211348 0.005969 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0811 Y -2.7715 Z 0.3310 + Tot 3.4817 + Quadrupole Moments (Debye-Ang) + XX -39.9433 XY -4.1351 YY -43.4949 + XZ 1.0744 YZ 0.4626 ZZ -38.9965 + Octopole Moments (Debye-Ang^2) + XXX 2.1102 XXY -4.6889 XYY -5.4641 + YYY -2.1260 XXZ 0.5395 XYZ 0.9708 + YYZ -0.6256 XZZ 1.5215 YZZ 1.0993 + ZZZ -1.2479 + Hexadecapole Moments (Debye-Ang^3) + XXXX -521.3530 XXXY 2.1559 XXYY -157.6005 + XYYY 0.9673 YYYY -353.9984 XXXZ 6.2857 + XXYZ 0.9789 XYYZ -0.0009 YYYZ -2.8715 + XXZZ -106.6891 XYZZ 2.1367 YYZZ -74.8891 + XZZZ -6.5549 YZZZ -0.3858 ZZZZ -91.1405 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9248146 4.7562971 3.0251742 -2.6349152 -3.8775753 -6.6045869 + 2 2.3650831 1.2534742 -1.9354752 5.3875808 2.2028403 -13.9738294 + 3 0.1136125 2.1005504 -1.0872679 -4.5140801 0.4506031 4.3131587 + 7 8 9 10 11 12 + 1 3.8682467 0.1264544 -1.6651428 -1.4403098 0.9302746 3.8102437 + 2 1.1045636 1.0767357 3.4735952 -0.3101030 -0.7236890 -0.6344850 + 3 0.7536952 -3.7274404 1.1523053 4.8986459 -3.7467771 1.1637638 + 13 14 15 16 17 + 1 -1.0803951 1.5863165 -0.4539438 0.8826992 -4.1536522 + 2 -3.8947446 -0.1766602 0.9991619 3.6327163 0.1532353 + 3 0.9148779 -4.3281888 3.9036930 -1.1945223 -1.1666292 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001947 -0.0004356 0.0001079 0.0004962 0.0000761 -0.0001069 + 2 -0.0000450 -0.0002507 0.0000449 0.0004886 -0.0000632 -0.0003923 + 3 -0.0001243 -0.0001172 -0.0000883 -0.0000607 -0.0000228 0.0002285 + 7 8 9 10 11 12 + 1 0.0000039 -0.0000397 0.0001150 0.0001177 0.0000861 -0.0000581 + 2 -0.0000420 0.0000188 0.0000767 0.0000798 0.0000670 -0.0000795 + 3 -0.0000032 0.0000024 -0.0000010 0.0000660 0.0000258 0.0001119 + 13 14 15 16 17 + 1 -0.0000802 -0.0000078 -0.0000260 -0.0001044 0.0000504 + 2 -0.0000312 -0.0000043 0.0000131 0.0001058 0.0000135 + 3 -0.0000776 -0.0000050 0.0000250 0.0000934 -0.0000529 + Max gradient component = 4.962E-04 + RMS gradient = 1.530E-04 + Gradient time: CPU 131.71 s wall 131.71 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.993450 Powell + 0.006550 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 20 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3414334707 -1.3923680934 0.0680972330 + 2 C -0.8757900684 -0.0523898526 -0.4242710031 + 3 C -1.6213139059 1.1550964123 0.0604317675 + 4 C 0.9938720897 0.2421776589 0.3950522879 + 5 C 1.7408160334 -1.0043362381 -0.0577145406 + 6 O 1.2848864286 1.3578739459 -0.0665784957 + 7 H -2.3989660539 -1.5382735962 -0.2089007213 + 8 H -1.2886432933 -1.4518840615 1.1652241323 + 9 H -0.7690490092 -2.2211063850 -0.3609744316 + 10 H -0.5293527963 -0.0107978941 -1.4591789935 + 11 H -1.7133319581 1.1435580309 1.1560889251 + 12 H -2.6427794150 1.1578413799 -0.3533894215 + 13 H -1.1151105347 2.0777238894 -0.2385037962 + 14 H 0.5334106866 0.1786798121 1.4087208019 + 15 H 1.7466338156 -1.0692574268 -1.1523087045 + 16 H 1.3137481642 -1.9171146745 0.3716587275 + 17 H 2.7816562144 -0.9165510847 0.2810483949 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185781224 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.999169 Powell + 0.000831 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.007330 0.000372 0.006283 0.009703 0.021940 0.026746 + 0.034333 0.037357 0.040573 0.052178 0.054651 0.057915 + 0.058434 0.059670 0.060332 0.062442 0.071047 0.077896 + 0.093885 0.099920 0.111817 0.114697 0.124995 0.144068 + 0.144935 0.153111 0.159916 0.159978 0.160025 0.181010 + 0.295980 0.306872 0.320814 0.326320 0.334728 0.335435 + 0.337481 0.338506 0.339465 0.339764 0.339842 0.343699 + 0.345201 0.348216 0.802757 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000201 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000915 + Step Taken. Stepsize is 0.066199 + + Maximum Tolerance Cnvgd? + Gradient 0.000258 0.000300 YES + Displacement 0.033434 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.076892 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3381643459 -1.3928564412 0.0647709247 + 2 C -0.8765995051 -0.0507428382 -0.4255173811 + 3 C -1.6226798768 1.1543086084 0.0641893050 + 4 C 0.9952226339 0.2453812469 0.3906206059 + 5 C 1.7385691305 -1.0064549541 -0.0535602464 + 6 O 1.2881877454 1.3567184716 -0.0798820459 + 7 H -2.3967928959 -1.5393995682 -0.2077116704 + 8 H -1.2802280071 -1.4554549360 1.1615059231 + 9 H -0.7666032852 -2.2196219272 -0.3691395663 + 10 H -0.5324594960 -0.0055055770 -1.4610432765 + 11 H -1.7240025276 1.1330253969 1.1588157241 + 12 H -2.6405344109 1.1641873326 -0.3583521517 + 13 H -1.1113436262 2.0780789363 -0.2228144836 + 14 H 0.5339145668 0.1906071243 1.4044289591 + 15 H 1.7399543257 -1.0816647766 -1.1475628580 + 16 H 1.3120577439 -1.9148942882 0.3854326784 + 17 H 2.7807547573 -0.9168399875 0.2803217217 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.5644366494 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9164 shell pairs + There are 47610 function pairs ( 57318 Cartesian) + Smallest overlap matrix eigenvalue = 2.18E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1851103741 1.43E-04 Done DIIS. Switching to GDM + 2 -272.1857804455 7.19E-04 Normal BFGS step + 3 -272.1857848736 7.98E-04 Normal BFGS step + 4 -272.1857862351 4.67E-04 Normal BFGS step + 5 -272.1857867945 4.57E-05 Normal BFGS step + 6 -272.1857868256 3.67E-05 Normal BFGS step + 7 -272.1857868376 2.69E-05 Normal BFGS step + 8 -272.1857868405 1.80E-05 Normal BFGS step + 9 -272.1857868416 7.87E-06 Normal BFGS step + 10 -272.1857868419 3.76E-06 Normal BFGS step + 11 -272.1857868420 1.94E-06 Normal BFGS step + 12 -272.1857868420 9.29E-07 Normal BFGS step + 13 -272.1857868421 5.14E-07 Normal BFGS step + 14 -272.1857868421 1.24E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 6.910016399352958E-009 + 15 -272.1857868421 3.45E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 6.910016399352958E-009 + 16 -272.1857868419 1.55E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 6.910016399352958E-009 + 17 -272.1857868418 2.72E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 2123.60 s wall 2127.98 s + SCF energy in the final basis set = -272.1857868418 + Total energy in the final basis set = -272.1857868418 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.545 -10.574 -10.546 -10.508 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.534 -0.510 + -0.495 -0.484 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.037 0.051 0.056 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.118 0.123 0.125 0.127 0.131 + 0.136 0.143 0.149 0.152 0.162 0.165 0.172 0.187 + 0.197 0.202 0.217 0.220 0.223 0.249 0.255 0.273 + 0.288 0.292 0.303 0.306 0.310 0.333 0.335 0.340 + 0.352 0.374 0.391 0.413 0.430 0.458 0.462 0.472 + 0.497 0.518 0.525 0.532 0.543 0.547 0.561 0.563 + 0.575 0.580 0.591 0.592 0.612 0.616 0.624 0.627 + 0.642 0.651 0.670 0.678 0.689 0.700 0.706 0.725 + 0.751 0.758 0.776 0.806 0.829 0.843 0.864 0.886 + 0.900 0.914 0.936 0.967 1.005 1.021 1.048 1.067 + 1.077 1.084 1.091 1.098 1.112 1.131 1.137 1.145 + 1.159 1.170 1.184 1.189 1.218 1.224 1.241 1.273 + 1.283 1.288 1.307 1.315 1.320 1.327 1.340 1.346 + 1.368 1.379 1.383 1.410 1.418 1.431 1.442 1.469 + 1.473 1.483 1.505 1.523 1.535 1.543 1.554 1.574 + 1.584 1.599 1.615 1.630 1.657 1.682 1.713 1.819 + 1.832 1.958 2.116 2.291 2.353 2.419 2.428 2.479 + 2.502 2.511 2.536 2.571 2.590 2.596 2.669 2.675 + 2.705 2.719 2.777 2.784 2.806 2.846 2.871 2.894 + 2.901 2.915 2.943 2.949 2.991 3.006 3.016 3.033 + 3.057 3.066 3.122 3.131 3.135 3.167 3.183 3.190 + 3.228 3.241 3.253 3.258 3.289 3.310 3.329 3.341 + 3.366 3.388 3.393 3.414 3.420 3.446 3.481 3.501 + 3.520 3.536 3.562 3.573 3.587 3.617 3.630 3.659 + 3.691 3.712 3.724 3.754 3.771 3.798 3.824 3.849 + 3.876 3.878 3.899 3.919 3.942 3.959 3.986 3.989 + 4.015 4.034 4.055 4.084 4.120 4.125 4.151 4.153 + 4.180 4.188 4.210 4.245 4.259 4.280 4.289 4.307 + 4.338 4.373 4.393 4.394 4.419 4.433 4.463 4.481 + 4.512 4.541 4.552 4.562 4.602 4.618 4.667 4.784 + 4.811 5.007 5.055 5.106 5.163 5.236 5.289 5.368 + 5.394 5.415 5.467 5.520 5.565 5.592 5.605 5.619 + 5.637 5.663 5.691 6.169 6.393 6.866 6.905 6.999 + 7.283 7.400 7.625 23.969 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.453 -0.435 -0.430 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.067 0.076 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.134 0.142 0.148 0.151 0.161 0.163 0.172 + 0.188 0.201 0.204 0.216 0.221 0.223 0.250 0.259 + 0.275 0.289 0.300 0.306 0.310 0.318 0.335 0.337 + 0.346 0.352 0.375 0.394 0.416 0.431 0.460 0.462 + 0.473 0.513 0.521 0.527 0.534 0.545 0.550 0.562 + 0.568 0.577 0.584 0.591 0.597 0.616 0.626 0.633 + 0.636 0.650 0.654 0.672 0.679 0.691 0.702 0.708 + 0.729 0.751 0.759 0.778 0.813 0.834 0.848 0.867 + 0.888 0.900 0.917 0.941 0.971 1.008 1.023 1.052 + 1.072 1.080 1.087 1.100 1.101 1.115 1.134 1.144 + 1.150 1.165 1.182 1.187 1.198 1.226 1.232 1.253 + 1.279 1.292 1.294 1.316 1.324 1.329 1.337 1.350 + 1.360 1.373 1.383 1.394 1.414 1.427 1.434 1.448 + 1.470 1.480 1.490 1.507 1.527 1.544 1.553 1.562 + 1.580 1.588 1.609 1.623 1.640 1.672 1.695 1.723 + 1.834 1.846 1.962 2.131 2.289 2.362 2.428 2.438 + 2.486 2.511 2.518 2.543 2.579 2.602 2.627 2.675 + 2.707 2.756 2.786 2.806 2.810 2.841 2.879 2.887 + 2.902 2.910 2.928 2.953 2.972 2.996 3.014 3.023 + 3.049 3.059 3.074 3.126 3.135 3.143 3.182 3.195 + 3.204 3.245 3.255 3.262 3.269 3.298 3.317 3.339 + 3.353 3.376 3.393 3.397 3.423 3.439 3.470 3.492 + 3.503 3.530 3.539 3.569 3.584 3.597 3.637 3.657 + 3.686 3.711 3.736 3.740 3.781 3.793 3.821 3.843 + 3.852 3.879 3.883 3.907 3.919 3.954 3.969 3.986 + 3.996 4.023 4.044 4.063 4.103 4.121 4.135 4.153 + 4.166 4.192 4.210 4.228 4.257 4.279 4.299 4.321 + 4.346 4.354 4.381 4.394 4.404 4.428 4.443 4.486 + 4.497 4.522 4.575 4.595 4.602 4.639 4.662 4.710 + 4.868 4.886 5.011 5.090 5.127 5.207 5.269 5.303 + 5.379 5.440 5.505 5.511 5.538 5.569 5.596 5.607 + 5.628 5.643 5.660 5.684 6.169 6.368 6.890 6.932 + 6.991 7.301 7.391 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.667745 -0.029020 + 2 C -0.210922 0.646618 + 3 C -0.599674 -0.026139 + 4 C -0.039921 -0.068120 + 5 C -0.631618 0.004471 + 6 O -0.297621 0.371530 + 7 H 0.208681 0.041921 + 8 H 0.244470 0.012292 + 9 H 0.215491 0.003266 + 10 H 0.288759 -0.036780 + 11 H 0.199756 0.007647 + 12 H 0.194916 0.028258 + 13 H 0.225494 0.004718 + 14 H 0.230263 0.027399 + 15 H 0.230842 0.005072 + 16 H 0.197288 0.000955 + 17 H 0.211541 0.005912 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0872 Y -2.7665 Z 0.3532 + Tot 3.4835 + Quadrupole Moments (Debye-Ang) + XX -39.9628 XY -4.1437 YY -43.4812 + XZ 1.1159 YZ 0.5092 ZZ -39.0071 + Octopole Moments (Debye-Ang^2) + XXX 2.0293 XXY -4.6906 XYY -5.4717 + YYY -2.1084 XXZ 0.6488 XYZ 1.0448 + YYZ -0.4892 XZZ 1.4658 YZZ 1.0684 + ZZZ -1.0519 + Hexadecapole Moments (Debye-Ang^3) + XXXX -521.2485 XXXY 2.1128 XXYY -157.5798 + XYYY 1.0355 YYYY -354.2190 XXXZ 6.5332 + XXYZ 1.0914 XYYZ 0.1322 YYYZ -2.5461 + XXZZ -106.6731 XYZZ 2.1154 YYZZ -74.8698 + XZZZ -6.3299 YZZZ -0.2003 ZZZZ -91.1181 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9487095 4.7598840 2.9952349 -2.6452754 -3.8776450 -6.6195420 + 2 2.3734178 1.2590490 -1.9493654 5.3668130 2.2027812 -13.9350828 + 3 0.1445561 2.0654054 -1.1082720 -4.5490179 0.4155713 4.4413913 + 7 8 9 10 11 12 + 1 3.8739038 0.0997336 -1.6676136 -1.4302443 0.9681102 3.7993958 + 2 1.1046416 1.0844377 3.4661407 -0.3228989 -0.6906007 -0.6575772 + 3 0.7411675 -3.7233007 1.1637986 4.9040154 -3.7403781 1.1939004 + 13 14 15 16 17 + 1 -1.0898807 1.5904600 -0.4322616 0.8871676 -4.1601368 + 2 -3.8942929 -0.2109334 1.0380398 3.6199541 0.1454764 + 3 0.8626174 -4.3262320 3.8936155 -1.2231442 -1.1556939 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001386 -0.0003798 0.0001081 0.0005018 0.0000786 -0.0001328 + 2 -0.0000584 -0.0001944 0.0000204 0.0004916 -0.0000915 -0.0003686 + 3 -0.0001187 -0.0000827 -0.0000477 -0.0000006 -0.0000218 0.0001691 + 7 8 9 10 11 12 + 1 0.0000100 -0.0000282 0.0001029 0.0001000 0.0000718 -0.0000478 + 2 -0.0000403 0.0000187 0.0000625 0.0000941 0.0000534 -0.0000723 + 3 -0.0000109 0.0000009 0.0000230 0.0000486 0.0000149 0.0000883 + 13 14 15 16 17 + 1 -0.0000652 -0.0000688 -0.0000370 -0.0000842 0.0000092 + 2 -0.0000126 0.0000178 -0.0000203 0.0000774 0.0000226 + 3 -0.0000712 -0.0000091 0.0000133 0.0000513 -0.0000467 + Max gradient component = 5.018E-04 + RMS gradient = 1.420E-04 + Gradient time: CPU 131.15 s wall 131.15 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.975716 Powell + 0.024284 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 21 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3381643459 -1.3928564412 0.0647709247 + 2 C -0.8765995051 -0.0507428382 -0.4255173811 + 3 C -1.6226798768 1.1543086084 0.0641893050 + 4 C 0.9952226339 0.2453812469 0.3906206059 + 5 C 1.7385691305 -1.0064549541 -0.0535602464 + 6 O 1.2881877454 1.3567184716 -0.0798820459 + 7 H -2.3967928959 -1.5393995682 -0.2077116704 + 8 H -1.2802280071 -1.4554549360 1.1615059231 + 9 H -0.7666032852 -2.2196219272 -0.3691395663 + 10 H -0.5324594960 -0.0055055770 -1.4610432765 + 11 H -1.7240025276 1.1330253969 1.1588157241 + 12 H -2.6405344109 1.1641873326 -0.3583521517 + 13 H -1.1113436262 2.0780789363 -0.2228144836 + 14 H 0.5339145668 0.1906071243 1.4044289591 + 15 H 1.7399543257 -1.0816647766 -1.1475628580 + 16 H 1.3120577439 -1.9148942882 0.3854326784 + 17 H 2.7807547573 -0.9168399875 0.2803217217 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185786842 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.990358 Powell + 0.009642 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.006872 0.000577 0.006141 0.009693 0.021259 0.026745 + 0.033995 0.037370 0.040564 0.052177 0.054646 0.057860 + 0.058095 0.059663 0.060178 0.062402 0.070955 0.077846 + 0.093885 0.099920 0.111817 0.114696 0.124954 0.144068 + 0.144913 0.153107 0.159916 0.159978 0.160024 0.180985 + 0.295970 0.306872 0.320811 0.326319 0.334728 0.335434 + 0.337476 0.338505 0.339465 0.339763 0.339842 0.343698 + 0.345200 0.348215 0.802279 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000145 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00001091 + Step Taken. Stepsize is 0.096089 + + Maximum Tolerance Cnvgd? + Gradient 0.000252 0.000300 YES + Displacement 0.051982 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.108501 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3340449055 -1.3934778477 0.0613555783 + 2 C -0.8781591659 -0.0488253112 -0.4270566165 + 3 C -1.6251683863 1.1531111010 0.0687521016 + 4 C 0.9972499234 0.2494381699 0.3841720505 + 5 C 1.7361081967 -1.0089441860 -0.0484854219 + 6 O 1.2935485863 1.3550964803 -0.0972701622 + 7 H -2.3946818916 -1.5405401731 -0.2030101177 + 8 H -1.2671821693 -1.4602163164 1.1574061133 + 9 H -0.7645339424 -2.2175991494 -0.3802103110 + 10 H -0.5377848658 0.0005338351 -1.4636314507 + 11 H -1.7428519646 1.1172000288 1.1612691289 + 12 H -2.6364327690 1.1750121404 -0.3689402390 + 13 H -1.1047596051 2.0778528667 -0.1989819095 + 14 H 0.5359391643 0.2060185898 1.3984635291 + 15 H 1.7327243396 -1.0965394251 -1.1416051491 + 16 H 1.3094435941 -1.9115486927 0.4022151830 + 17 H 2.7798387881 -0.9177002879 0.2800598547 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.5337818325 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9164 shell pairs + There are 47616 function pairs ( 57324 Cartesian) + Smallest overlap matrix eigenvalue = 2.16E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1847602946 1.89E-04 Done DIIS. Switching to GDM + 2 -272.1857800217 9.50E-04 Normal BFGS step + 3 -272.1857889659 1.07E-03 Normal BFGS step + 4 -272.1857912636 6.79E-04 Normal BFGS step + 5 -272.1857924550 6.25E-05 Normal BFGS step + 6 -272.1857925056 4.99E-05 Normal BFGS step + 7 -272.1857925268 3.70E-05 Normal BFGS step + 8 -272.1857925318 2.44E-05 Normal BFGS step + 9 -272.1857925339 1.03E-05 Normal BFGS step + 10 -272.1857925343 4.89E-06 Normal BFGS step + 11 -272.1857925345 2.54E-06 Normal BFGS step + 12 -272.1857925345 1.24E-06 Normal BFGS step + 13 -272.1857925346 7.40E-07 Normal BFGS step + 14 -272.1857925346 1.64E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.821118185753924E-009 + 15 -272.1857925346 4.62E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.821118185753924E-009 + 16 -272.1857925345 1.75E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.821118185753924E-009 + 17 -272.1857925344 4.20E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 2121.74 s wall 2128.26 s + SCF energy in the final basis set = -272.1857925344 + Total energy in the final basis set = -272.1857925344 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.056 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.118 0.122 0.125 0.127 0.131 + 0.136 0.143 0.149 0.152 0.161 0.165 0.172 0.187 + 0.197 0.202 0.217 0.219 0.223 0.249 0.255 0.273 + 0.288 0.292 0.303 0.306 0.311 0.333 0.335 0.340 + 0.352 0.374 0.391 0.413 0.429 0.459 0.462 0.472 + 0.496 0.519 0.525 0.532 0.543 0.547 0.561 0.563 + 0.575 0.580 0.592 0.593 0.611 0.616 0.624 0.627 + 0.642 0.651 0.669 0.678 0.689 0.701 0.706 0.725 + 0.751 0.758 0.776 0.807 0.828 0.843 0.863 0.887 + 0.900 0.915 0.935 0.967 1.006 1.020 1.049 1.068 + 1.077 1.083 1.093 1.096 1.114 1.132 1.137 1.145 + 1.160 1.170 1.184 1.190 1.220 1.226 1.241 1.273 + 1.282 1.288 1.305 1.315 1.319 1.325 1.340 1.347 + 1.369 1.381 1.382 1.409 1.417 1.430 1.441 1.469 + 1.473 1.482 1.505 1.523 1.534 1.543 1.553 1.573 + 1.584 1.599 1.616 1.630 1.657 1.681 1.712 1.819 + 1.833 1.957 2.115 2.292 2.354 2.421 2.427 2.478 + 2.501 2.511 2.535 2.571 2.591 2.597 2.669 2.674 + 2.705 2.720 2.777 2.784 2.807 2.845 2.872 2.895 + 2.900 2.914 2.943 2.949 2.992 3.006 3.016 3.032 + 3.056 3.068 3.122 3.130 3.134 3.166 3.182 3.191 + 3.228 3.240 3.253 3.255 3.290 3.312 3.331 3.338 + 3.366 3.387 3.395 3.412 3.418 3.446 3.481 3.500 + 3.522 3.535 3.561 3.574 3.586 3.617 3.630 3.661 + 3.690 3.714 3.726 3.754 3.771 3.798 3.823 3.848 + 3.875 3.879 3.898 3.920 3.941 3.958 3.985 3.987 + 4.014 4.036 4.056 4.085 4.119 4.125 4.151 4.155 + 4.179 4.190 4.210 4.242 4.257 4.281 4.290 4.306 + 4.338 4.378 4.393 4.394 4.419 4.433 4.463 4.480 + 4.512 4.543 4.552 4.562 4.603 4.618 4.667 4.784 + 4.812 5.006 5.055 5.105 5.163 5.236 5.289 5.368 + 5.394 5.415 5.467 5.520 5.566 5.593 5.605 5.620 + 5.636 5.664 5.691 6.169 6.394 6.866 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.453 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.163 0.172 + 0.188 0.200 0.204 0.216 0.221 0.223 0.251 0.260 + 0.276 0.289 0.300 0.305 0.310 0.318 0.334 0.337 + 0.346 0.353 0.375 0.394 0.416 0.430 0.460 0.462 + 0.473 0.512 0.521 0.528 0.534 0.544 0.551 0.562 + 0.567 0.577 0.583 0.591 0.597 0.615 0.627 0.633 + 0.636 0.649 0.654 0.671 0.679 0.691 0.703 0.708 + 0.729 0.751 0.759 0.778 0.814 0.833 0.847 0.866 + 0.890 0.900 0.918 0.940 0.971 1.008 1.022 1.053 + 1.073 1.081 1.087 1.098 1.101 1.118 1.135 1.144 + 1.150 1.166 1.182 1.187 1.198 1.227 1.234 1.254 + 1.279 1.291 1.293 1.315 1.323 1.329 1.335 1.351 + 1.360 1.374 1.384 1.393 1.414 1.426 1.432 1.447 + 1.470 1.480 1.489 1.507 1.527 1.543 1.553 1.560 + 1.579 1.588 1.608 1.624 1.641 1.671 1.695 1.722 + 1.833 1.847 1.961 2.130 2.290 2.363 2.430 2.438 + 2.486 2.510 2.518 2.542 2.579 2.603 2.628 2.675 + 2.707 2.755 2.787 2.806 2.808 2.843 2.877 2.887 + 2.902 2.912 2.928 2.952 2.972 2.998 3.014 3.022 + 3.049 3.058 3.076 3.126 3.134 3.143 3.182 3.196 + 3.204 3.244 3.253 3.260 3.268 3.298 3.319 3.338 + 3.352 3.377 3.392 3.400 3.423 3.439 3.471 3.492 + 3.502 3.531 3.539 3.569 3.584 3.597 3.638 3.659 + 3.685 3.711 3.737 3.742 3.781 3.793 3.821 3.843 + 3.851 3.878 3.884 3.907 3.919 3.951 3.969 3.984 + 3.996 4.022 4.046 4.065 4.104 4.119 4.135 4.153 + 4.169 4.191 4.210 4.228 4.255 4.277 4.298 4.323 + 4.346 4.354 4.386 4.394 4.404 4.429 4.443 4.486 + 4.496 4.521 4.578 4.595 4.602 4.640 4.662 4.709 + 4.867 4.888 5.010 5.090 5.126 5.208 5.270 5.302 + 5.378 5.440 5.506 5.511 5.537 5.569 5.596 5.607 + 5.628 5.643 5.661 5.684 6.169 6.368 6.890 6.932 + 6.992 7.301 7.392 7.611 23.978 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.675927 -0.028959 + 2 C -0.206319 0.647502 + 3 C -0.599308 -0.026427 + 4 C -0.039965 -0.067928 + 5 C -0.635356 0.004278 + 6 O -0.298414 0.370066 + 7 H 0.208703 0.042039 + 8 H 0.247001 0.012425 + 9 H 0.217166 0.003267 + 10 H 0.290098 -0.036726 + 11 H 0.197281 0.007148 + 12 H 0.195943 0.028560 + 13 H 0.226091 0.005307 + 14 H 0.230142 0.027491 + 15 H 0.232477 0.005107 + 16 H 0.198674 0.001016 + 17 H 0.211713 0.005834 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0979 Y -2.7600 Z 0.3820 + Tot 3.4878 + Quadrupole Moments (Debye-Ang) + XX -39.9879 XY -4.1580 YY -43.4657 + XZ 1.1721 YZ 0.5684 ZZ -39.0205 + Octopole Moments (Debye-Ang^2) + XXX 1.9038 XXY -4.6956 XYY -5.4919 + YYY -2.0755 XXZ 0.7971 XYZ 1.1454 + YYZ -0.3053 XZZ 1.3845 YZZ 1.0246 + ZZZ -0.7941 + Hexadecapole Moments (Debye-Ang^3) + XXXX -521.4572 XXXY 1.9993 XXYY -157.6001 + XYYY 1.1180 YYYY -354.4794 XXXZ 6.8947 + XXYZ 1.2300 XYYZ 0.3248 YYYZ -2.0599 + XXZZ -106.6864 XYZZ 2.0726 YYZZ -74.8464 + XZZZ -5.9882 YZZZ 0.0740 ZZZZ -91.0907 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9877711 4.7500270 2.9568894 -2.6420365 -3.8779297 -6.6458504 + 2 2.3895804 1.2592876 -1.9717181 5.3489300 2.2051436 -13.8858734 + 3 0.1885556 2.0050560 -1.1329641 -4.5725574 0.3650984 4.5998135 + 7 8 9 10 11 12 + 1 3.8842003 0.0564574 -1.6681678 -1.4121538 1.0322204 3.7790234 + 2 1.1018702 1.0933952 3.4542213 -0.3342732 -0.6399449 -0.6970703 + 3 0.7164040 -3.7173265 1.1833164 4.9118877 -3.7282845 1.2476087 + 13 14 15 16 17 + 1 -1.1088282 1.5881646 -0.4077802 0.8954532 -4.1674604 + 2 -3.8898036 -0.2568753 1.0825313 3.6019920 0.1386070 + 3 0.7802640 -4.3255931 3.8815700 -1.2591358 -1.1437130 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001052 -0.0002734 0.0000498 0.0002940 0.0000954 -0.0000186 + 2 -0.0000411 -0.0001602 -0.0000063 0.0003198 -0.0000539 -0.0002695 + 3 -0.0001000 -0.0000656 -0.0000169 -0.0000403 0.0000354 0.0001304 + 7 8 9 10 11 12 + 1 0.0000049 -0.0000129 0.0001118 0.0000361 0.0000346 -0.0000382 + 2 -0.0000406 0.0000190 0.0000676 0.0000893 0.0000306 -0.0000437 + 3 -0.0000080 0.0000083 0.0000250 0.0000259 0.0000111 0.0000535 + 13 14 15 16 17 + 1 -0.0000414 -0.0000202 -0.0000576 -0.0000802 0.0000213 + 2 -0.0000179 0.0000372 -0.0000079 0.0000652 0.0000124 + 3 -0.0000516 -0.0000219 0.0000129 0.0000418 -0.0000400 + Max gradient component = 3.198E-04 + RMS gradient = 9.777E-05 + Gradient time: CPU 131.47 s wall 131.54 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.988989 Powell + 0.011011 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 22 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3340449055 -1.3934778477 0.0613555783 + 2 C -0.8781591659 -0.0488253112 -0.4270566165 + 3 C -1.6251683863 1.1531111010 0.0687521016 + 4 C 0.9972499234 0.2494381699 0.3841720505 + 5 C 1.7361081967 -1.0089441860 -0.0484854219 + 6 O 1.2935485863 1.3550964803 -0.0972701622 + 7 H -2.3946818916 -1.5405401731 -0.2030101177 + 8 H -1.2671821693 -1.4602163164 1.1574061133 + 9 H -0.7645339424 -2.2175991494 -0.3802103110 + 10 H -0.5377848658 0.0005338351 -1.4636314507 + 11 H -1.7428519646 1.1172000288 1.1612691289 + 12 H -2.6364327690 1.1750121404 -0.3689402390 + 13 H -1.1047596051 2.0778528667 -0.1989819095 + 14 H 0.5359391643 0.2060185898 1.3984635291 + 15 H 1.7327243396 -1.0965394251 -1.1416051491 + 16 H 1.3094435941 -1.9115486927 0.4022151830 + 17 H 2.7798387881 -0.9177002879 0.2800598547 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185792534 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.998489 Powell + 0.001511 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.006719 0.000757 0.006113 0.009694 0.020959 0.026745 + 0.033932 0.037366 0.040561 0.052177 0.054644 0.057798 + 0.058030 0.059661 0.060148 0.062396 0.070934 0.077829 + 0.093885 0.099923 0.111816 0.114696 0.124947 0.144067 + 0.144906 0.153105 0.159916 0.159978 0.160023 0.180980 + 0.295968 0.306872 0.320810 0.326319 0.334728 0.335434 + 0.337475 0.338503 0.339465 0.339763 0.339842 0.343698 + 0.345200 0.348215 0.802185 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000086 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000371 + Step Taken. Stepsize is 0.025478 + + Maximum Tolerance Cnvgd? + Gradient 0.000183 0.000300 YES + Displacement 0.014059 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.027101 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3335615240 -1.3937762623 0.0618582103 + 2 C -0.8786655453 -0.0489840266 -0.4271548614 + 3 C -1.6254640554 1.1528291230 0.0692174456 + 4 C 0.9975676373 0.2501740147 0.3829162358 + 5 C 1.7359974070 -1.0089433302 -0.0483084640 + 6 O 1.2936061308 1.3550235159 -0.1004038631 + 7 H -2.3949862727 -1.5403996387 -0.1995706753 + 8 H -1.2637301767 -1.4610005409 1.1577031109 + 9 H -0.7655314188 -2.2179099594 -0.3815866641 + 10 H -0.5389955479 0.0004189473 -1.4639610201 + 11 H -1.7490409048 1.1131159900 1.1609175029 + 12 H -2.6342401636 1.1789259387 -0.3739567412 + 13 H -1.1014623170 2.0773335578 -0.1925720184 + 14 H 0.5358637128 0.2082837256 1.3971208756 + 15 H 1.7337449582 -1.0970657963 -1.1413948967 + 16 H 1.3087227462 -1.9112211602 0.4024542447 + 17 H 2.7794282607 -0.9179322759 0.2812237406 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.5306118013 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9165 shell pairs + There are 47619 function pairs ( 57327 Cartesian) + Smallest overlap matrix eigenvalue = 2.16E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1856498652 3.73E-05 Done DIIS. Switching to GDM + 2 -272.1857941178 2.04E-04 Normal BFGS step + 3 -272.1857947841 1.16E-04 Normal BFGS step + 4 -272.1857948088 2.29E-04 Normal BFGS step + 5 -272.1857949086 2.36E-05 Normal BFGS step + 6 -272.1857949119 1.76E-05 Normal BFGS step + 7 -272.1857949143 1.32E-05 Normal BFGS step + 8 -272.1857949151 7.33E-06 Normal BFGS step + 9 -272.1857949152 3.04E-06 Normal BFGS step + 10 -272.1857949153 1.73E-06 Normal BFGS step + 11 -272.1857949153 7.51E-07 Normal BFGS step + 12 -272.1857949154 3.82E-07 Normal BFGS step + 13 -272.1857949154 2.13E-07 Normal BFGS step + 14 -272.1857949154 5.31E-08 Normal BFGS step + 15 -272.1857949154 1.75E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 16 -272.1857949153 4.97E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1994.02 s wall 1997.64 s + SCF energy in the final basis set = -272.1857949153 + Total energy in the final basis set = -272.1857949153 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.476 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.056 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.118 0.122 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.165 0.172 0.187 + 0.197 0.202 0.217 0.219 0.223 0.249 0.255 0.273 + 0.288 0.292 0.302 0.306 0.311 0.332 0.335 0.340 + 0.352 0.375 0.391 0.414 0.429 0.459 0.462 0.472 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.580 0.592 0.593 0.611 0.616 0.624 0.627 + 0.641 0.651 0.669 0.678 0.689 0.701 0.706 0.725 + 0.751 0.758 0.776 0.807 0.828 0.842 0.863 0.888 + 0.900 0.915 0.935 0.966 1.006 1.019 1.049 1.068 + 1.077 1.083 1.093 1.095 1.115 1.132 1.137 1.145 + 1.160 1.170 1.184 1.190 1.220 1.226 1.241 1.273 + 1.282 1.288 1.305 1.315 1.319 1.324 1.340 1.347 + 1.370 1.381 1.382 1.409 1.417 1.430 1.441 1.469 + 1.473 1.482 1.505 1.523 1.534 1.543 1.553 1.573 + 1.584 1.599 1.616 1.630 1.657 1.681 1.712 1.819 + 1.833 1.957 2.115 2.292 2.355 2.421 2.427 2.478 + 2.501 2.511 2.535 2.570 2.591 2.597 2.669 2.674 + 2.705 2.720 2.777 2.784 2.808 2.845 2.871 2.895 + 2.900 2.914 2.943 2.948 2.992 3.006 3.015 3.032 + 3.056 3.068 3.122 3.130 3.134 3.166 3.182 3.191 + 3.227 3.240 3.252 3.254 3.290 3.313 3.332 3.338 + 3.366 3.387 3.396 3.412 3.418 3.446 3.481 3.499 + 3.522 3.535 3.561 3.575 3.586 3.617 3.630 3.662 + 3.689 3.714 3.726 3.753 3.770 3.798 3.823 3.848 + 3.874 3.879 3.898 3.920 3.940 3.958 3.984 3.987 + 4.014 4.036 4.056 4.085 4.118 4.125 4.151 4.155 + 4.179 4.190 4.210 4.242 4.256 4.281 4.290 4.306 + 4.338 4.379 4.392 4.394 4.419 4.433 4.463 4.480 + 4.512 4.543 4.552 4.561 4.603 4.618 4.667 4.784 + 4.812 5.006 5.055 5.105 5.163 5.236 5.289 5.368 + 5.395 5.415 5.467 5.519 5.566 5.593 5.605 5.620 + 5.636 5.664 5.692 6.169 6.394 6.866 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.453 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.163 0.172 + 0.188 0.200 0.204 0.216 0.221 0.223 0.251 0.259 + 0.276 0.289 0.301 0.305 0.311 0.319 0.334 0.337 + 0.346 0.352 0.376 0.394 0.416 0.430 0.460 0.462 + 0.473 0.512 0.522 0.528 0.534 0.544 0.552 0.562 + 0.567 0.577 0.583 0.592 0.597 0.615 0.627 0.633 + 0.636 0.649 0.654 0.671 0.679 0.691 0.703 0.708 + 0.729 0.751 0.759 0.778 0.815 0.833 0.847 0.866 + 0.890 0.899 0.918 0.940 0.971 1.009 1.021 1.053 + 1.073 1.081 1.086 1.097 1.101 1.118 1.136 1.144 + 1.150 1.166 1.182 1.187 1.199 1.227 1.234 1.254 + 1.279 1.292 1.293 1.315 1.323 1.329 1.335 1.351 + 1.360 1.375 1.384 1.393 1.414 1.425 1.432 1.447 + 1.470 1.480 1.489 1.507 1.527 1.543 1.553 1.560 + 1.579 1.588 1.608 1.624 1.641 1.671 1.695 1.722 + 1.833 1.847 1.961 2.130 2.290 2.364 2.431 2.438 + 2.485 2.510 2.519 2.542 2.579 2.603 2.628 2.674 + 2.707 2.755 2.788 2.806 2.808 2.843 2.877 2.887 + 2.902 2.912 2.928 2.952 2.971 2.998 3.014 3.022 + 3.049 3.058 3.076 3.126 3.134 3.143 3.182 3.196 + 3.204 3.244 3.252 3.259 3.267 3.298 3.319 3.338 + 3.352 3.377 3.392 3.400 3.423 3.439 3.471 3.492 + 3.502 3.531 3.539 3.569 3.584 3.597 3.638 3.660 + 3.684 3.711 3.737 3.742 3.781 3.793 3.821 3.843 + 3.851 3.878 3.884 3.906 3.919 3.951 3.969 3.983 + 3.996 4.022 4.046 4.065 4.104 4.118 4.135 4.153 + 4.170 4.191 4.210 4.228 4.255 4.276 4.298 4.323 + 4.346 4.354 4.388 4.394 4.404 4.429 4.443 4.485 + 4.495 4.520 4.579 4.595 4.602 4.640 4.662 4.709 + 4.867 4.889 5.010 5.090 5.126 5.208 5.270 5.302 + 5.378 5.440 5.505 5.511 5.537 5.569 5.596 5.607 + 5.628 5.643 5.661 5.684 6.169 6.369 6.890 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.678143 -0.028935 + 2 C -0.204269 0.647990 + 3 C -0.599572 -0.026533 + 4 C -0.040363 -0.067775 + 5 C -0.634911 0.004188 + 6 O -0.298650 0.369436 + 7 H 0.208700 0.042042 + 8 H 0.247531 0.012489 + 9 H 0.217370 0.003255 + 10 H 0.290220 -0.036730 + 11 H 0.196634 0.006985 + 12 H 0.196280 0.028615 + 13 H 0.226315 0.005501 + 14 H 0.230010 0.027473 + 15 H 0.232439 0.005120 + 16 H 0.198748 0.001028 + 17 H 0.211661 0.005851 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0974 Y -2.7596 Z 0.3871 + Tot 3.4878 + Quadrupole Moments (Debye-Ang) + XX -39.9891 XY -4.1586 YY -43.4635 + XZ 1.1809 YZ 0.5791 ZZ -39.0229 + Octopole Moments (Debye-Ang^2) + XXX 1.9075 XXY -4.6894 XYY -5.4875 + YYY -2.0771 XXZ 0.8219 XYZ 1.1666 + YYZ -0.2711 XZZ 1.3755 YZZ 1.0159 + ZZZ -0.7534 + Hexadecapole Moments (Debye-Ang^3) + XXXX -521.5333 XXXY 1.9596 XXYY -157.5942 + XYYY 1.1198 YYYY -354.5083 XXXZ 7.0141 + XXYZ 1.2502 XYYZ 0.3809 YYYZ -1.9239 + XXZZ -106.6631 XYZZ 2.0511 YYZZ -74.8566 + XZZZ -5.8758 YZZZ 0.1520 ZZZZ -91.0843 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9966550 4.7450509 2.9471269 -2.6493538 -3.8730060 -6.6430636 + 2 2.3938838 1.2582919 -1.9754147 5.3465601 2.2076669 -13.8810289 + 3 0.1942318 1.9933320 -1.1369739 -4.5819530 0.3611338 4.6278851 + 7 8 9 10 11 12 + 1 3.8876091 0.0442844 -1.6639543 -1.4079040 1.0536571 3.7712004 + 2 1.0986500 1.0935630 3.4534899 -0.3320916 -0.6266470 -0.7112821 + 3 0.7061184 -3.7161307 1.1884285 4.9134951 -3.7240343 1.2683835 + 13 14 15 16 17 + 1 -1.1175497 1.5898975 -0.4121338 0.8965627 -4.1650788 + 2 -3.8878220 -0.2632783 1.0843641 3.6017478 0.1393472 + 3 0.7558436 -4.3243221 3.8820411 -1.2598458 -1.1476331 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000813 -0.0002265 0.0000551 0.0003010 0.0000705 -0.0000523 + 2 -0.0000547 -0.0001224 -0.0000149 0.0002925 -0.0000732 -0.0002312 + 3 -0.0000790 -0.0000456 0.0000039 -0.0000002 0.0000138 0.0000891 + 7 8 9 10 11 12 + 1 0.0000083 -0.0000106 0.0001045 0.0000250 0.0000269 -0.0000268 + 2 -0.0000357 0.0000182 0.0000601 0.0000767 0.0000229 -0.0000330 + 3 -0.0000076 0.0000050 0.0000253 0.0000162 0.0000029 0.0000319 + 13 14 15 16 17 + 1 -0.0000294 -0.0000618 -0.0000432 -0.0000609 0.0000013 + 2 -0.0000017 0.0000429 -0.0000157 0.0000514 0.0000178 + 3 -0.0000382 -0.0000202 0.0000048 0.0000351 -0.0000372 + Max gradient component = 3.010E-04 + RMS gradient = 8.700E-05 + Gradient time: CPU 131.69 s wall 131.72 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.885225 Powell + 0.114775 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 23 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3335615240 -1.3937762623 0.0618582103 + 2 C -0.8786655453 -0.0489840266 -0.4271548614 + 3 C -1.6254640554 1.1528291230 0.0692174456 + 4 C 0.9975676373 0.2501740147 0.3829162358 + 5 C 1.7359974070 -1.0089433302 -0.0483084640 + 6 O 1.2936061308 1.3550235159 -0.1004038631 + 7 H -2.3949862727 -1.5403996387 -0.1995706753 + 8 H -1.2637301767 -1.4610005409 1.1577031109 + 9 H -0.7655314188 -2.2179099594 -0.3815866641 + 10 H -0.5389955479 0.0004189473 -1.4639610201 + 11 H -1.7490409048 1.1131159900 1.1609175029 + 12 H -2.6342401636 1.1789259387 -0.3739567412 + 13 H -1.1014623170 2.0773335578 -0.1925720184 + 14 H 0.5358637128 0.2082837256 1.3971208756 + 15 H 1.7337449582 -1.0970657963 -1.1413948967 + 16 H 1.3087227462 -1.9112211602 0.4024542447 + 17 H 2.7794282607 -0.9179322759 0.2812237406 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185794915 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.962337 Powell + 0.037663 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.005224 0.001197 0.005934 0.009701 0.017655 0.026744 + 0.033642 0.037346 0.040518 0.052176 0.054620 0.056326 + 0.057951 0.059652 0.059973 0.062366 0.070774 0.077628 + 0.093876 0.099928 0.111813 0.114696 0.124883 0.144033 + 0.144848 0.153086 0.159916 0.159978 0.160019 0.180928 + 0.295915 0.306872 0.320800 0.326320 0.334727 0.335434 + 0.337459 0.338480 0.339465 0.339763 0.339841 0.343698 + 0.345199 0.348214 0.800793 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000062 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000662 + Step Taken. Stepsize is 0.058669 + + Maximum Tolerance Cnvgd? + Gradient 0.000156 0.000300 YES + Displacement 0.031210 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.061615 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3329887687 -1.3940997042 0.0637813027 + 2 C -0.8796555460 -0.0494253836 -0.4270300638 + 3 C -1.6266541055 1.1522192544 0.0694591252 + 4 C 0.9980704503 0.2511165710 0.3802943250 + 5 C 1.7364407082 -1.0086906122 -0.0485090702 + 6 O 1.2943049316 1.3548918838 -0.1054237161 + 7 H -2.3965013914 -1.5388918267 -0.1900889035 + 8 H -1.2555399842 -1.4625361949 1.1590661078 + 9 H -0.7692479643 -2.2185640328 -0.3844456954 + 10 H -0.5417614108 -0.0006785766 -1.4644473141 + 11 H -1.7641527081 1.1046532190 1.1591217603 + 12 H -2.6294489241 1.1872062935 -0.3864974076 + 13 H -1.0947573989 2.0759739250 -0.1791770893 + 14 H 0.5370800257 0.2114693830 1.3948818122 + 15 H 1.7376025795 -1.0963372208 -1.1416131584 + 16 H 1.3074952995 -1.9109129649 0.4008254930 + 17 H 2.7789671341 -0.9185221903 0.2843046542 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.5087381325 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9165 shell pairs + There are 47619 function pairs ( 57327 Cartesian) + Smallest overlap matrix eigenvalue = 2.16E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1856274835 7.17E-05 Done DIIS. Switching to GDM + 2 -272.1857948111 3.78E-04 Normal BFGS step + 3 -272.1857980311 1.52E-04 Normal BFGS step + 4 -272.1857980978 3.92E-04 Normal BFGS step + 5 -272.1857983743 3.89E-05 Normal BFGS step + 6 -272.1857983847 2.68E-05 Normal BFGS step + 7 -272.1857983918 2.28E-05 Normal BFGS step + 8 -272.1857983929 1.57E-05 Normal BFGS step + 9 -272.1857983937 5.08E-06 Normal BFGS step + 10 -272.1857983938 2.20E-06 Normal BFGS step + 11 -272.1857983939 9.98E-07 Normal BFGS step + 12 -272.1857983939 3.68E-07 Normal BFGS step + 13 -272.1857983939 2.47E-07 Normal BFGS step + 14 -272.1857983939 9.27E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 15 -272.1857983939 3.46E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 16 -272.1857983938 7.95E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1988.00 s wall 1995.32 s + SCF energy in the final basis set = -272.1857983938 + Total energy in the final basis set = -272.1857983938 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.476 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.031 0.038 0.051 0.055 0.066 0.067 0.077 0.087 + 0.098 0.103 0.114 0.118 0.122 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.165 0.172 0.187 + 0.196 0.202 0.217 0.219 0.223 0.249 0.255 0.274 + 0.288 0.292 0.302 0.306 0.311 0.332 0.336 0.340 + 0.351 0.375 0.392 0.414 0.429 0.459 0.461 0.472 + 0.496 0.519 0.526 0.532 0.542 0.548 0.561 0.562 + 0.574 0.579 0.592 0.593 0.611 0.616 0.624 0.627 + 0.641 0.652 0.669 0.678 0.690 0.701 0.706 0.725 + 0.751 0.759 0.777 0.808 0.828 0.841 0.863 0.889 + 0.900 0.916 0.934 0.966 1.007 1.019 1.049 1.069 + 1.076 1.083 1.092 1.094 1.117 1.133 1.137 1.145 + 1.161 1.170 1.184 1.190 1.219 1.227 1.242 1.273 + 1.282 1.288 1.305 1.315 1.318 1.323 1.341 1.347 + 1.370 1.380 1.381 1.409 1.416 1.429 1.440 1.468 + 1.473 1.482 1.505 1.523 1.534 1.542 1.552 1.573 + 1.584 1.599 1.617 1.630 1.657 1.681 1.712 1.819 + 1.833 1.956 2.115 2.292 2.357 2.423 2.427 2.477 + 2.501 2.511 2.535 2.570 2.591 2.598 2.668 2.674 + 2.704 2.720 2.777 2.784 2.808 2.844 2.872 2.896 + 2.900 2.914 2.943 2.948 2.993 3.005 3.015 3.032 + 3.056 3.069 3.122 3.130 3.134 3.166 3.182 3.191 + 3.227 3.240 3.252 3.253 3.289 3.313 3.334 3.337 + 3.366 3.386 3.396 3.412 3.417 3.446 3.481 3.499 + 3.522 3.535 3.560 3.576 3.587 3.617 3.630 3.664 + 3.689 3.714 3.727 3.752 3.770 3.798 3.823 3.847 + 3.874 3.879 3.897 3.920 3.939 3.957 3.983 3.987 + 4.014 4.037 4.056 4.085 4.118 4.125 4.150 4.157 + 4.179 4.191 4.210 4.241 4.256 4.281 4.290 4.306 + 4.338 4.382 4.392 4.395 4.420 4.433 4.462 4.479 + 4.511 4.545 4.551 4.561 4.603 4.618 4.666 4.784 + 4.813 5.006 5.055 5.104 5.163 5.236 5.289 5.367 + 5.395 5.415 5.466 5.519 5.566 5.593 5.605 5.620 + 5.635 5.664 5.692 6.169 6.394 6.866 6.905 7.000 + 7.283 7.402 7.625 23.971 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.453 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.163 0.172 + 0.188 0.200 0.204 0.217 0.221 0.223 0.250 0.259 + 0.276 0.289 0.301 0.305 0.311 0.319 0.334 0.337 + 0.346 0.352 0.376 0.395 0.416 0.430 0.460 0.462 + 0.473 0.512 0.522 0.528 0.534 0.544 0.552 0.562 + 0.566 0.577 0.583 0.592 0.597 0.614 0.627 0.633 + 0.636 0.649 0.654 0.670 0.679 0.692 0.703 0.708 + 0.729 0.751 0.759 0.779 0.815 0.833 0.846 0.865 + 0.891 0.899 0.919 0.939 0.970 1.010 1.021 1.053 + 1.074 1.080 1.086 1.096 1.101 1.120 1.137 1.144 + 1.150 1.167 1.182 1.187 1.199 1.226 1.235 1.255 + 1.279 1.292 1.292 1.314 1.323 1.329 1.333 1.351 + 1.360 1.375 1.383 1.393 1.414 1.424 1.432 1.447 + 1.470 1.481 1.489 1.507 1.527 1.543 1.553 1.560 + 1.578 1.588 1.608 1.624 1.641 1.671 1.695 1.721 + 1.834 1.847 1.960 2.130 2.290 2.365 2.432 2.437 + 2.485 2.509 2.519 2.542 2.579 2.603 2.627 2.673 + 2.706 2.755 2.787 2.806 2.808 2.844 2.876 2.887 + 2.902 2.913 2.928 2.952 2.971 2.998 3.013 3.022 + 3.049 3.058 3.077 3.126 3.134 3.142 3.182 3.196 + 3.204 3.244 3.250 3.259 3.267 3.297 3.319 3.338 + 3.352 3.378 3.391 3.400 3.423 3.439 3.472 3.491 + 3.502 3.531 3.538 3.569 3.585 3.598 3.639 3.661 + 3.683 3.711 3.738 3.742 3.780 3.793 3.820 3.843 + 3.850 3.878 3.884 3.906 3.920 3.949 3.968 3.982 + 3.996 4.022 4.047 4.066 4.104 4.118 4.136 4.153 + 4.171 4.190 4.210 4.228 4.255 4.275 4.297 4.323 + 4.345 4.354 4.391 4.393 4.405 4.430 4.443 4.484 + 4.495 4.519 4.581 4.595 4.602 4.639 4.662 4.708 + 4.866 4.890 5.010 5.090 5.126 5.208 5.270 5.302 + 5.378 5.440 5.505 5.512 5.537 5.569 5.596 5.607 + 5.628 5.642 5.661 5.685 6.169 6.368 6.890 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.683087 -0.028811 + 2 C -0.198568 0.648130 + 3 C -0.600245 -0.026694 + 4 C -0.043259 -0.067646 + 5 C -0.632515 0.004075 + 6 O -0.299033 0.368936 + 7 H 0.208686 0.041986 + 8 H 0.248696 0.012656 + 9 H 0.217729 0.003182 + 10 H 0.290329 -0.036664 + 11 H 0.195263 0.006612 + 12 H 0.196984 0.028689 + 13 H 0.226659 0.005922 + 14 H 0.230223 0.027575 + 15 H 0.232023 0.005133 + 16 H 0.198678 0.001037 + 17 H 0.211436 0.005881 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0992 Y -2.7589 Z 0.3950 + Tot 3.4891 + Quadrupole Moments (Debye-Ang) + XX -39.9896 XY -4.1608 YY -43.4617 + XZ 1.1968 YZ 0.5948 ZZ -39.0256 + Octopole Moments (Debye-Ang^2) + XXX 1.8976 XXY -4.6775 XYY -5.4868 + YYY -2.0768 XXZ 0.8667 XYZ 1.2041 + YYZ -0.2118 XZZ 1.3567 YZZ 0.9998 + ZZZ -0.6894 + Hexadecapole Moments (Debye-Ang^3) + XXXX -521.9820 XXXY 1.8747 XXYY -157.6277 + XYYY 1.1383 YYYY -354.4898 XXXZ 7.2496 + XXYZ 1.2766 XYYZ 0.4909 YYYZ -1.6382 + XXZZ -106.6464 XYZZ 2.0087 YYZZ -74.8678 + XZZZ -5.6426 YZZZ 0.3205 ZZZZ -91.0489 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.0191871 4.7250508 2.9290012 -2.6480029 -3.8631565 -6.6441661 + 2 2.4031537 1.2537775 -1.9856430 5.3450659 2.2141599 -13.8735221 + 3 0.2052022 1.9637936 -1.1433132 -4.5769307 0.3531093 4.6631755 + 7 8 9 10 11 12 + 1 3.8965798 0.0144235 -1.6509360 -1.3970451 1.1049065 3.7523139 + 2 1.0879671 1.0940943 3.4521501 -0.3234419 -0.5980673 -0.7414873 + 3 0.6789121 -3.7131389 1.2027657 4.9168547 -3.7135420 1.3165099 + 13 14 15 16 17 + 1 -1.1370786 1.5843757 -0.4256197 0.8988307 -4.1586642 + 2 -3.8822824 -0.2728131 1.0809541 3.6028601 0.1430744 + 3 0.7037046 -4.3257088 3.8849281 -1.2575817 -1.1587403 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000639 -0.0001739 0.0000163 0.0001711 0.0000476 0.0000073 + 2 -0.0000349 -0.0000951 -0.0000281 0.0001728 -0.0000288 -0.0001467 + 3 -0.0000477 -0.0000323 0.0000094 -0.0000407 0.0000333 0.0000693 + 7 8 9 10 11 12 + 1 0.0000032 -0.0000008 0.0000878 -0.0000196 -0.0000045 -0.0000130 + 2 -0.0000284 0.0000144 0.0000715 0.0000341 0.0000037 -0.0000025 + 3 -0.0000003 0.0000043 0.0000143 0.0000004 -0.0000016 -0.0000048 + 13 14 15 16 17 + 1 -0.0000049 -0.0000109 -0.0000329 -0.0000289 0.0000202 + 2 -0.0000085 0.0000349 0.0000075 0.0000258 0.0000083 + 3 -0.0000072 -0.0000260 0.0000113 0.0000422 -0.0000239 + Max gradient component = 1.739E-04 + RMS gradient = 5.671E-05 + Gradient time: CPU 131.47 s wall 131.58 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.975703 Powell + 0.024297 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 24 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3329887687 -1.3940997042 0.0637813027 + 2 C -0.8796555460 -0.0494253836 -0.4270300638 + 3 C -1.6266541055 1.1522192544 0.0694591252 + 4 C 0.9980704503 0.2511165710 0.3802943250 + 5 C 1.7364407082 -1.0086906122 -0.0485090702 + 6 O 1.2943049316 1.3548918838 -0.1054237161 + 7 H -2.3965013914 -1.5388918267 -0.1900889035 + 8 H -1.2555399842 -1.4625361949 1.1590661078 + 9 H -0.7692479643 -2.2185640328 -0.3844456954 + 10 H -0.5417614108 -0.0006785766 -1.4644473141 + 11 H -1.7641527081 1.1046532190 1.1591217603 + 12 H -2.6294489241 1.1872062935 -0.3864974076 + 13 H -1.0947573989 2.0759739250 -0.1791770893 + 14 H 0.5370800257 0.2114693830 1.3948818122 + 15 H 1.7376025795 -1.0963372208 -1.1416131584 + 16 H 1.3074952995 -1.9109129649 0.4008254930 + 17 H 2.7789671341 -0.9185221903 0.2843046542 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185798394 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.996907 Powell + 0.003093 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.005023 0.001386 0.005900 0.009702 0.017142 0.026745 + 0.033617 0.037348 0.040511 0.052176 0.054616 0.056142 + 0.057949 0.059652 0.059963 0.062364 0.070762 0.077608 + 0.093872 0.099928 0.111812 0.114696 0.124879 0.144020 + 0.144846 0.153081 0.159916 0.159978 0.160019 0.180923 + 0.295914 0.306871 0.320799 0.326319 0.334727 0.335434 + 0.337457 0.338477 0.339465 0.339763 0.339841 0.343698 + 0.345199 0.348214 0.800697 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000049 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000183 + Step Taken. Stepsize is 0.016889 + + Maximum Tolerance Cnvgd? + Gradient 0.000115 0.000300 YES + Displacement 0.006347 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.018635 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3333622350 -1.3941787716 0.0652016677 + 2 C -0.8797337575 -0.0499769063 -0.4267538080 + 3 C -1.6265641209 1.1521838593 0.0687342607 + 4 C 0.9979943230 0.2509411227 0.3805115812 + 5 C 1.7368941098 -1.0081399473 -0.0495605398 + 6 O 1.2933509768 1.3552033484 -0.1045367775 + 7 H -2.3974263178 -1.5381051569 -0.1868257136 + 8 H -1.2542236222 -1.4623415651 1.1603852198 + 9 H -0.7711540626 -2.2193473695 -0.3836328421 + 10 H -0.5416237036 -0.0021217610 -1.4641433962 + 11 H -1.7667497201 1.1039975748 1.1580200567 + 12 H -2.6281908818 1.1885129890 -0.3896602643 + 13 H -1.0931371583 2.0755617014 -0.1780634143 + 14 H 0.5368403160 0.2102147083 1.3950261351 + 15 H 1.7406595169 -1.0932277021 -1.1428579547 + 16 H 1.3070384402 -1.9114375404 0.3967407847 + 17 H 2.7786408240 -0.9188667611 0.2859171665 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.5104699273 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9165 shell pairs + There are 47619 function pairs ( 57327 Cartesian) + Smallest overlap matrix eigenvalue = 2.16E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1858502355 2.36E-05 Done DIIS. Switching to GDM + 2 -272.1857992269 6.76E-05 Normal BFGS step + 3 -272.1857994646 1.33E-04 Normal BFGS step + 4 -272.1857994670 1.20E-04 Normal BFGS step + 5 -272.1857995054 1.58E-05 Normal BFGS step + 6 -272.1857995059 5.41E-06 Normal BFGS step + 7 -272.1857995062 4.17E-06 Normal BFGS step + 8 -272.1857995063 1.76E-06 Normal BFGS step + 9 -272.1857995063 5.09E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 10 -272.1857995063 2.42E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 11 -272.1857995063 1.77E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 12 -272.1857995062 1.28E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 13 -272.1857995061 6.05E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 14 -272.1857995060 2.62E-08 Normal BFGS step + 15 -272.1857995056 7.60E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1847.15 s wall 1849.54 s + SCF energy in the final basis set = -272.1857995056 + Total energy in the final basis set = -272.1857995056 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.476 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.031 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.202 0.217 0.219 0.223 0.249 0.255 0.274 + 0.288 0.292 0.302 0.306 0.312 0.332 0.336 0.340 + 0.351 0.375 0.392 0.414 0.429 0.458 0.461 0.472 + 0.496 0.519 0.526 0.532 0.542 0.548 0.561 0.562 + 0.574 0.579 0.592 0.593 0.611 0.616 0.624 0.627 + 0.641 0.652 0.669 0.678 0.690 0.701 0.706 0.725 + 0.751 0.759 0.777 0.808 0.828 0.841 0.863 0.889 + 0.900 0.916 0.934 0.966 1.007 1.019 1.049 1.069 + 1.076 1.083 1.092 1.093 1.117 1.133 1.137 1.145 + 1.161 1.170 1.185 1.190 1.219 1.227 1.242 1.273 + 1.281 1.288 1.305 1.315 1.318 1.323 1.341 1.347 + 1.370 1.380 1.381 1.409 1.416 1.429 1.440 1.468 + 1.473 1.482 1.505 1.523 1.534 1.542 1.553 1.573 + 1.584 1.599 1.617 1.630 1.657 1.682 1.712 1.819 + 1.833 1.956 2.115 2.291 2.357 2.423 2.426 2.477 + 2.501 2.511 2.535 2.570 2.590 2.598 2.668 2.674 + 2.703 2.720 2.777 2.784 2.808 2.844 2.871 2.896 + 2.901 2.914 2.943 2.948 2.993 3.006 3.014 3.032 + 3.056 3.069 3.122 3.130 3.135 3.166 3.182 3.191 + 3.227 3.239 3.252 3.253 3.289 3.313 3.334 3.337 + 3.366 3.386 3.395 3.412 3.417 3.446 3.480 3.499 + 3.522 3.535 3.560 3.576 3.587 3.617 3.630 3.664 + 3.689 3.714 3.727 3.752 3.770 3.798 3.823 3.847 + 3.874 3.879 3.897 3.920 3.939 3.957 3.982 3.987 + 4.014 4.037 4.056 4.085 4.118 4.126 4.150 4.157 + 4.179 4.191 4.210 4.241 4.256 4.281 4.290 4.306 + 4.338 4.382 4.391 4.395 4.420 4.433 4.462 4.479 + 4.511 4.545 4.551 4.561 4.603 4.618 4.666 4.784 + 4.813 5.006 5.055 5.104 5.163 5.236 5.289 5.367 + 5.395 5.415 5.466 5.519 5.566 5.593 5.605 5.620 + 5.635 5.664 5.692 6.169 6.394 6.866 6.905 7.000 + 7.283 7.402 7.625 23.971 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.453 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.200 0.204 0.217 0.221 0.223 0.250 0.259 + 0.276 0.289 0.301 0.305 0.311 0.319 0.334 0.337 + 0.346 0.352 0.376 0.395 0.417 0.430 0.460 0.461 + 0.473 0.512 0.522 0.528 0.534 0.544 0.552 0.562 + 0.566 0.577 0.583 0.592 0.596 0.614 0.627 0.633 + 0.636 0.649 0.654 0.670 0.679 0.692 0.703 0.708 + 0.729 0.751 0.759 0.778 0.815 0.833 0.846 0.865 + 0.892 0.899 0.919 0.939 0.970 1.010 1.021 1.053 + 1.074 1.080 1.086 1.096 1.101 1.120 1.137 1.144 + 1.150 1.167 1.182 1.188 1.199 1.225 1.236 1.255 + 1.279 1.292 1.292 1.315 1.323 1.329 1.333 1.351 + 1.360 1.375 1.383 1.393 1.414 1.424 1.432 1.447 + 1.470 1.481 1.489 1.507 1.527 1.543 1.553 1.560 + 1.578 1.587 1.608 1.624 1.641 1.671 1.695 1.721 + 1.834 1.847 1.960 2.130 2.290 2.366 2.432 2.437 + 2.485 2.509 2.519 2.542 2.579 2.602 2.627 2.673 + 2.706 2.755 2.787 2.806 2.808 2.844 2.876 2.887 + 2.902 2.913 2.928 2.952 2.971 2.998 3.013 3.022 + 3.049 3.058 3.078 3.126 3.134 3.142 3.182 3.195 + 3.204 3.244 3.250 3.259 3.267 3.297 3.319 3.338 + 3.352 3.378 3.390 3.400 3.424 3.439 3.472 3.491 + 3.502 3.531 3.538 3.569 3.585 3.598 3.639 3.661 + 3.683 3.711 3.738 3.742 3.780 3.793 3.820 3.843 + 3.850 3.878 3.884 3.906 3.920 3.949 3.968 3.982 + 3.996 4.022 4.047 4.066 4.104 4.118 4.136 4.153 + 4.171 4.190 4.210 4.228 4.255 4.275 4.297 4.323 + 4.345 4.353 4.391 4.393 4.405 4.431 4.443 4.483 + 4.495 4.519 4.581 4.596 4.602 4.639 4.662 4.708 + 4.866 4.890 5.010 5.090 5.126 5.208 5.270 5.302 + 5.378 5.440 5.505 5.512 5.536 5.569 5.596 5.607 + 5.628 5.642 5.661 5.685 6.169 6.369 6.890 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.683728 -0.028805 + 2 C -0.197269 0.648387 + 3 C -0.600564 -0.026734 + 4 C -0.043971 -0.067555 + 5 C -0.630962 0.004039 + 6 O -0.299102 0.368676 + 7 H 0.208656 0.041944 + 8 H 0.248760 0.012715 + 9 H 0.217588 0.003156 + 10 H 0.290153 -0.036673 + 11 H 0.195125 0.006559 + 12 H 0.197124 0.028683 + 13 H 0.226706 0.005983 + 14 H 0.230165 0.027533 + 15 H 0.231570 0.005137 + 16 H 0.198446 0.001035 + 17 H 0.211302 0.005921 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0968 Y -2.7599 Z 0.3935 + Tot 3.4883 + Quadrupole Moments (Debye-Ang) + XX -39.9856 XY -4.1589 YY -43.4633 + XZ 1.1927 YZ 0.5915 ZZ -39.0246 + Octopole Moments (Debye-Ang^2) + XXX 1.9217 XXY -4.6715 XYY -5.4807 + YYY -2.0873 XXZ 0.8594 XYZ 1.2027 + YYZ -0.2203 XZZ 1.3665 YZZ 1.0011 + ZZZ -0.7081 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.0534 XXXY 1.8600 XXYY -157.6260 + XYYY 1.1271 YYYY -354.4457 XXXZ 7.2848 + XXYZ 1.2646 XYYZ 0.5020 YYYZ -1.6040 + XXZZ -106.6227 XYZZ 1.9972 YYZZ -74.8815 + XZZZ -5.6072 YZZZ 0.3432 ZZZZ -91.0444 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.0210054 4.7206041 2.9261736 -2.6535094 -3.8578792 -6.6371665 + 2 2.4031348 1.2545064 -1.9858685 5.3459584 2.2160594 -13.8798744 + 3 0.2016183 1.9652965 -1.1422428 -4.5793008 0.3606768 4.6543545 + 7 8 9 10 11 12 + 1 3.8985066 0.0092742 -1.6451028 -1.3971734 1.1144520 3.7485958 + 2 1.0840578 1.0927813 3.4542474 -0.3188451 -0.5954178 -0.7461884 + 3 0.6715485 -3.7128272 1.2048033 4.9165525 -3.7115421 1.3262480 + 13 14 15 16 17 + 1 -1.1413040 1.5853240 -0.4368541 0.8989824 -4.1539287 + 2 -3.8816724 -0.2683851 1.0718792 3.6070843 0.1465429 + 3 0.6974132 -4.3254177 3.8885930 -1.2487231 -1.1670510 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000466 -0.0001478 0.0000311 0.0002095 0.0000272 -0.0000405 + 2 -0.0000458 -0.0000739 -0.0000162 0.0001961 -0.0000408 -0.0001476 + 3 -0.0000323 -0.0000211 0.0000103 -0.0000047 0.0000020 0.0000454 + 7 8 9 10 11 12 + 1 0.0000047 -0.0000000 0.0000751 -0.0000157 -0.0000121 -0.0000027 + 2 -0.0000250 0.0000124 0.0000650 0.0000275 -0.0000027 -0.0000010 + 3 0.0000006 0.0000017 0.0000161 -0.0000030 -0.0000057 -0.0000120 + 13 14 15 16 17 + 1 -0.0000025 -0.0000486 -0.0000171 -0.0000131 -0.0000009 + 2 -0.0000003 0.0000334 -0.0000076 0.0000115 0.0000149 + 3 0.0000014 -0.0000162 0.0000022 0.0000343 -0.0000187 + Max gradient component = 2.095E-04 + RMS gradient = 5.654E-05 + Gradient time: CPU 131.15 s wall 131.07 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.839972 Powell + 0.160028 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 25 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3333622350 -1.3941787716 0.0652016677 + 2 C -0.8797337575 -0.0499769063 -0.4267538080 + 3 C -1.6265641209 1.1521838593 0.0687342607 + 4 C 0.9979943230 0.2509411227 0.3805115812 + 5 C 1.7368941098 -1.0081399473 -0.0495605398 + 6 O 1.2933509768 1.3552033484 -0.1045367775 + 7 H -2.3974263178 -1.5381051569 -0.1868257136 + 8 H -1.2542236222 -1.4623415651 1.1603852198 + 9 H -0.7711540626 -2.2193473695 -0.3836328421 + 10 H -0.5416237036 -0.0021217610 -1.4641433962 + 11 H -1.7667497201 1.1039975748 1.1580200567 + 12 H -2.6281908818 1.1885129890 -0.3896602643 + 13 H -1.0931371583 2.0755617014 -0.1780634143 + 14 H 0.5368403160 0.2102147083 1.3950261351 + 15 H 1.7406595169 -1.0932277021 -1.1428579547 + 16 H 1.3070384402 -1.9114375404 0.3967407847 + 17 H 2.7786408240 -0.9188667611 0.2859171665 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185799506 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.955183 Powell + 0.044817 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.002619 0.001314 0.005403 0.009326 0.013432 0.026740 + 0.033470 0.037376 0.040402 0.052172 0.054472 0.054747 + 0.057941 0.059652 0.059937 0.062338 0.070716 0.077463 + 0.093785 0.099958 0.111810 0.114693 0.124817 0.143899 + 0.144850 0.153039 0.159914 0.159979 0.160016 0.180867 + 0.295849 0.306871 0.320789 0.326320 0.334727 0.335433 + 0.337436 0.338457 0.339465 0.339763 0.339840 0.343698 + 0.345199 0.348214 0.799345 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000040 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000410 + Step Taken. Stepsize is 0.046831 + + Maximum Tolerance Cnvgd? + Gradient 0.000103 0.000300 YES + Displacement 0.019893 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.051111 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3346328977 -1.3939462245 0.0690612335 + 2 C -0.8793265518 -0.0512293786 -0.4256006990 + 3 C -1.6266863087 1.1520478762 0.0665010112 + 4 C 0.9969926861 0.2496590705 0.3807724857 + 5 C 1.7385026403 -1.0067328267 -0.0523505312 + 6 O 1.2912751681 1.3557802945 -0.1011989310 + 7 H -2.4003125306 -1.5346005618 -0.1778629449 + 8 H -1.2506960172 -1.4619310228 1.1639058679 + 9 H -0.7771196454 -2.2210666627 -0.3819146231 + 10 H -0.5412603202 -0.0060528424 -1.4631243592 + 11 H -1.7726122506 1.1036241560 1.1550166914 + 12 H -2.6258003596 1.1900479763 -0.3971985464 + 13 H -1.0905515811 2.0746328257 -0.1772638079 + 14 H 0.5375043338 0.2057943329 1.3958826283 + 15 H 1.7499745461 -1.0840732265 -1.1461147415 + 16 H 1.3060797808 -1.9132598525 0.3848760647 + 17 H 2.7779222346 -0.9198221111 0.2911153635 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.5203921340 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9164 shell pairs + There are 47610 function pairs ( 57318 Cartesian) + Smallest overlap matrix eigenvalue = 2.17E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1863193349 6.94E-05 Done DIIS. Switching to GDM + 2 -272.1857995214 5.54E-04 Normal BFGS step + 3 -272.1858011707 4.74E-04 Normal BFGS step + 4 -272.1858018028 2.94E-04 Normal BFGS step + 5 -272.1858019905 3.95E-05 Normal BFGS step + 6 -272.1858020071 2.91E-05 Normal BFGS step + 7 -272.1858020142 2.09E-05 Normal BFGS step + 8 -272.1858020160 8.77E-06 Normal BFGS step + 9 -272.1858020163 2.67E-06 Normal BFGS step + 10 -272.1858020163 8.48E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 11 -272.1858020163 4.23E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 12 -272.1858020163 3.05E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 13 -272.1858020162 1.88E-07 Normal BFGS step + 14 -272.1858020163 1.00E-07 Normal BFGS step + 15 -272.1858020164 2.71E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 16 -272.1858020163 8.35E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1973.91 s wall 1979.33 s + SCF energy in the final basis set = -272.1858020163 + Total energy in the final basis set = -272.1858020163 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.476 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.031 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.202 0.217 0.219 0.224 0.249 0.255 0.273 + 0.288 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.351 0.375 0.392 0.414 0.429 0.458 0.461 0.473 + 0.496 0.519 0.526 0.532 0.542 0.548 0.560 0.562 + 0.574 0.579 0.591 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.678 0.690 0.700 0.706 0.724 + 0.751 0.759 0.776 0.808 0.828 0.841 0.862 0.889 + 0.900 0.917 0.934 0.966 1.007 1.019 1.048 1.070 + 1.075 1.082 1.091 1.093 1.118 1.134 1.137 1.145 + 1.162 1.170 1.185 1.190 1.218 1.227 1.243 1.273 + 1.281 1.289 1.306 1.315 1.318 1.322 1.341 1.347 + 1.370 1.378 1.382 1.410 1.416 1.429 1.440 1.468 + 1.474 1.482 1.505 1.522 1.534 1.542 1.553 1.573 + 1.584 1.599 1.617 1.629 1.657 1.682 1.712 1.819 + 1.833 1.955 2.116 2.290 2.358 2.423 2.426 2.477 + 2.501 2.511 2.535 2.570 2.590 2.598 2.667 2.674 + 2.702 2.720 2.776 2.784 2.808 2.844 2.871 2.896 + 2.901 2.914 2.943 2.948 2.993 3.006 3.013 3.032 + 3.056 3.069 3.122 3.130 3.136 3.167 3.182 3.190 + 3.227 3.239 3.253 3.254 3.289 3.313 3.335 3.338 + 3.366 3.386 3.395 3.412 3.417 3.446 3.480 3.499 + 3.521 3.535 3.560 3.578 3.588 3.616 3.631 3.664 + 3.689 3.714 3.727 3.752 3.770 3.798 3.823 3.848 + 3.874 3.879 3.897 3.921 3.939 3.956 3.982 3.988 + 4.014 4.038 4.056 4.085 4.118 4.126 4.149 4.157 + 4.179 4.192 4.210 4.241 4.256 4.281 4.291 4.306 + 4.338 4.382 4.391 4.396 4.421 4.433 4.462 4.478 + 4.510 4.545 4.551 4.561 4.603 4.617 4.666 4.784 + 4.812 5.007 5.055 5.105 5.163 5.236 5.289 5.367 + 5.395 5.415 5.466 5.518 5.565 5.593 5.605 5.620 + 5.635 5.663 5.691 6.169 6.393 6.866 6.905 6.999 + 7.283 7.402 7.625 23.971 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.453 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.204 0.217 0.221 0.224 0.250 0.259 + 0.276 0.289 0.300 0.304 0.311 0.320 0.334 0.337 + 0.346 0.352 0.376 0.395 0.417 0.430 0.460 0.461 + 0.474 0.511 0.522 0.528 0.534 0.544 0.552 0.562 + 0.566 0.576 0.583 0.591 0.596 0.614 0.626 0.633 + 0.636 0.649 0.654 0.670 0.679 0.692 0.703 0.708 + 0.729 0.752 0.759 0.778 0.816 0.833 0.846 0.865 + 0.892 0.899 0.920 0.939 0.970 1.010 1.021 1.052 + 1.075 1.079 1.085 1.095 1.100 1.121 1.139 1.144 + 1.150 1.168 1.182 1.188 1.198 1.224 1.236 1.256 + 1.279 1.291 1.292 1.315 1.323 1.329 1.333 1.351 + 1.361 1.375 1.381 1.393 1.414 1.424 1.432 1.446 + 1.470 1.482 1.488 1.507 1.527 1.544 1.553 1.560 + 1.578 1.587 1.608 1.625 1.640 1.671 1.696 1.721 + 1.834 1.847 1.959 2.131 2.289 2.367 2.433 2.437 + 2.485 2.509 2.519 2.542 2.579 2.602 2.627 2.672 + 2.706 2.754 2.786 2.806 2.808 2.843 2.876 2.887 + 2.902 2.913 2.927 2.952 2.971 2.998 3.013 3.022 + 3.049 3.058 3.078 3.126 3.136 3.142 3.183 3.195 + 3.204 3.244 3.249 3.261 3.268 3.296 3.319 3.339 + 3.353 3.379 3.390 3.399 3.424 3.439 3.471 3.490 + 3.503 3.530 3.538 3.569 3.586 3.599 3.639 3.662 + 3.682 3.711 3.738 3.742 3.780 3.793 3.821 3.843 + 3.850 3.878 3.884 3.906 3.921 3.948 3.967 3.982 + 3.996 4.022 4.047 4.065 4.104 4.118 4.136 4.153 + 4.171 4.190 4.211 4.228 4.255 4.276 4.297 4.323 + 4.345 4.354 4.391 4.392 4.406 4.431 4.444 4.482 + 4.495 4.518 4.582 4.596 4.602 4.638 4.661 4.707 + 4.866 4.890 5.011 5.090 5.126 5.207 5.270 5.302 + 5.377 5.440 5.505 5.512 5.536 5.568 5.596 5.608 + 5.628 5.642 5.660 5.684 6.168 6.367 6.890 6.932 + 6.992 7.301 7.394 7.611 23.978 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.685013 -0.028598 + 2 C -0.193714 0.646619 + 3 C -0.601190 -0.026619 + 4 C -0.047542 -0.067592 + 5 C -0.626105 0.004082 + 6 O -0.298991 0.370199 + 7 H 0.208516 0.041719 + 8 H 0.248912 0.012830 + 9 H 0.217131 0.003032 + 10 H 0.289683 -0.036541 + 11 H 0.194987 0.006442 + 12 H 0.197407 0.028545 + 13 H 0.226658 0.006051 + 14 H 0.230618 0.027714 + 15 H 0.230155 0.005119 + 16 H 0.197675 0.001000 + 17 H 0.210812 0.005999 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0949 Y -2.7614 Z 0.3872 + Tot 3.4877 + Quadrupole Moments (Debye-Ang) + XX -39.9740 XY -4.1520 YY -43.4681 + XZ 1.1811 YZ 0.5779 ZZ -39.0203 + Octopole Moments (Debye-Ang^2) + XXX 1.9583 XXY -4.6523 XYY -5.4704 + YYY -2.1000 XXZ 0.8361 XYZ 1.1902 + YYZ -0.2511 XZZ 1.3925 YZZ 1.0099 + ZZZ -0.7665 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.3418 XXXY 1.8688 XXYY -157.6341 + XYYY 1.1435 YYYY -354.2187 XXXZ 7.3664 + XXYZ 1.2278 XYYZ 0.5211 YYYZ -1.5311 + XXZZ -106.5788 XYZZ 1.9852 YYZZ -74.8924 + XZZZ -5.5226 YZZZ 0.4011 ZZZZ -90.9985 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.0303244 4.7039580 2.9235420 -2.6509427 -3.8474561 -6.6296086 + 2 2.4002829 1.2588746 -1.9866637 5.3429008 2.2229076 -13.8913655 + 3 0.1915477 1.9670159 -1.1381902 -4.5550629 0.3770167 4.6072931 + 7 8 9 10 11 12 + 1 3.9046242 -0.0049895 -1.6274579 -1.3952399 1.1359876 3.7409525 + 2 1.0706459 1.0914527 3.4596723 -0.3054578 -0.5928974 -0.7523098 + 3 0.6506891 -3.7118603 1.2131387 4.9157562 -3.7073510 1.3472439 + 13 14 15 16 17 + 1 -1.1492211 1.5766359 -0.4695961 0.8992522 -4.1407647 + 2 -3.8806858 -0.2553216 1.0424806 3.6190641 0.1564200 + 3 0.6890815 -4.3305458 3.8984330 -1.2228244 -1.1913812 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000494 -0.0002380 0.0000237 0.0002570 0.0000004 -0.0000389 + 2 -0.0000077 -0.0001058 -0.0000240 0.0002593 -0.0000013 -0.0002029 + 3 -0.0000332 -0.0000421 -0.0000100 -0.0000634 0.0000119 0.0000977 + 7 8 9 10 11 12 + 1 -0.0000042 0.0000092 0.0000439 -0.0000110 -0.0000335 0.0000010 + 2 -0.0000196 0.0000055 0.0000798 0.0000012 -0.0000114 0.0000130 + 3 0.0000114 0.0000024 0.0000127 0.0000058 -0.0000051 -0.0000254 + 13 14 15 16 17 + 1 0.0000041 0.0000052 -0.0000065 0.0000212 0.0000159 + 2 -0.0000146 0.0000237 0.0000085 -0.0000123 0.0000085 + 3 0.0000176 -0.0000247 0.0000160 0.0000265 0.0000018 + Max gradient component = 2.593E-04 + RMS gradient = 7.399E-05 + Gradient time: CPU 131.65 s wall 131.92 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.973588 Powell + 0.026412 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 26 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3346328977 -1.3939462245 0.0690612335 + 2 C -0.8793265518 -0.0512293786 -0.4256006990 + 3 C -1.6266863087 1.1520478762 0.0665010112 + 4 C 0.9969926861 0.2496590705 0.3807724857 + 5 C 1.7385026403 -1.0067328267 -0.0523505312 + 6 O 1.2912751681 1.3557802945 -0.1011989310 + 7 H -2.4003125306 -1.5346005618 -0.1778629449 + 8 H -1.2506960172 -1.4619310228 1.1639058679 + 9 H -0.7771196454 -2.2210666627 -0.3819146231 + 10 H -0.5412603202 -0.0060528424 -1.4631243592 + 11 H -1.7726122506 1.1036241560 1.1550166914 + 12 H -2.6258003596 1.1900479763 -0.3971985464 + 13 H -1.0905515811 2.0746328257 -0.1772638079 + 14 H 0.5375043338 0.2057943329 1.3958826283 + 15 H 1.7499745461 -1.0840732265 -1.1461147415 + 16 H 1.3060797808 -1.9132598525 0.3848760647 + 17 H 2.7779222346 -0.9198221111 0.2911153635 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185802016 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.993884 Powell + 0.006116 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.002434 0.000860 0.005418 0.009231 0.013047 0.026753 + 0.033456 0.037378 0.040390 0.052172 0.054389 0.054701 + 0.057941 0.059652 0.059938 0.062337 0.070712 0.077447 + 0.093771 0.099963 0.111810 0.114692 0.124811 0.143886 + 0.144849 0.153024 0.159914 0.159979 0.160015 0.180857 + 0.295847 0.306865 0.320787 0.326318 0.334727 0.335433 + 0.337432 0.338455 0.339465 0.339763 0.339839 0.343698 + 0.345199 0.348214 0.799104 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000259 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000490 + Step Taken. Stepsize is 0.061284 + + Maximum Tolerance Cnvgd? + Gradient 0.000172 0.000300 YES + Displacement 0.025145 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.069077 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3372491861 -1.3938545444 0.0734130104 + 2 C -0.8795013038 -0.0532412200 -0.4248834190 + 3 C -1.6258602981 1.1524159650 0.0628702693 + 4 C 0.9969591127 0.2478840472 0.3842604862 + 5 C 1.7405692644 -1.0044895481 -0.0567268040 + 6 O 1.2885614809 1.3573523553 -0.0911889403 + 7 H -2.4030125972 -1.5334911018 -0.1736628870 + 8 H -1.2541169487 -1.4587169375 1.1684978506 + 9 H -0.7810623902 -2.2234677594 -0.3746273350 + 10 H -0.5391263468 -0.0115425423 -1.4617913840 + 11 H -1.7682295182 1.1097460295 1.1521387241 + 12 H -2.6265883103 1.1869782768 -0.3976276901 + 13 H -1.0911612542 2.0740558390 -0.1872018324 + 14 H 0.5368854507 0.1966343079 1.3988537683 + 15 H 1.7606316514 -1.0697165389 -1.1511200536 + 16 H 1.3042559772 -1.9153674495 0.3673394701 + 17 H 2.7772981433 -0.9223073559 0.2959589284 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.5005716434 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9164 shell pairs + There are 47610 function pairs ( 57318 Cartesian) + Smallest overlap matrix eigenvalue = 2.18E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1857067426 1.16E-04 Done DIIS. Switching to GDM + 2 -272.1857991602 2.56E-04 Normal BFGS step + 3 -272.1858027066 6.07E-04 Normal BFGS step + 4 -272.1858028841 4.33E-04 Normal BFGS step + 5 -272.1858034515 6.70E-05 Normal BFGS step + 6 -272.1858034688 3.48E-05 Normal BFGS step + 7 -272.1858034764 2.52E-05 Normal BFGS step + 8 -272.1858034793 9.65E-06 Normal BFGS step + 9 -272.1858034798 6.42E-06 Normal BFGS step + 10 -272.1858034799 4.28E-06 Normal BFGS step + 11 -272.1858034800 1.21E-06 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 12 -272.1858034800 8.80E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 13 -272.1858034800 3.59E-07 Normal BFGS step + 14 -272.1858034800 5.54E-08 Normal BFGS step + 15 -272.1858034800 2.83E-08 Normal BFGS step + 16 -272.1858034801 7.30E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1979.92 s wall 1986.84 s + SCF energy in the final basis set = -272.1858034801 + Total energy in the final basis set = -272.1858034801 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.224 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.542 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.678 0.690 0.700 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.862 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.090 1.094 1.117 1.134 1.137 1.145 + 1.162 1.170 1.186 1.189 1.217 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.322 1.341 1.348 + 1.370 1.376 1.382 1.409 1.417 1.430 1.441 1.468 + 1.475 1.482 1.505 1.522 1.534 1.542 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.833 1.956 2.116 2.289 2.358 2.422 2.426 2.477 + 2.501 2.511 2.536 2.570 2.589 2.596 2.667 2.674 + 2.701 2.720 2.776 2.784 2.807 2.844 2.871 2.896 + 2.902 2.914 2.943 2.948 2.992 3.006 3.013 3.033 + 3.057 3.069 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.255 3.288 3.311 3.334 3.340 + 3.366 3.385 3.393 3.413 3.418 3.446 3.480 3.499 + 3.520 3.536 3.559 3.578 3.588 3.616 3.630 3.663 + 3.690 3.713 3.726 3.752 3.770 3.797 3.823 3.848 + 3.875 3.879 3.897 3.921 3.939 3.956 3.982 3.988 + 4.014 4.037 4.056 4.083 4.119 4.126 4.149 4.157 + 4.179 4.191 4.211 4.242 4.257 4.280 4.290 4.306 + 4.338 4.380 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.163 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.620 + 5.635 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.402 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.224 0.250 0.258 + 0.275 0.289 0.300 0.304 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.528 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.833 0.845 0.865 + 0.892 0.899 0.920 0.939 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.120 1.139 1.143 + 1.151 1.167 1.182 1.188 1.198 1.223 1.235 1.256 + 1.279 1.292 1.292 1.315 1.323 1.329 1.333 1.351 + 1.361 1.375 1.379 1.393 1.415 1.425 1.433 1.446 + 1.469 1.482 1.488 1.507 1.527 1.544 1.553 1.561 + 1.579 1.587 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.432 2.437 + 2.485 2.510 2.519 2.543 2.579 2.601 2.626 2.673 + 2.705 2.755 2.785 2.807 2.808 2.843 2.876 2.886 + 2.903 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.262 3.268 3.296 3.317 3.340 + 3.353 3.378 3.390 3.397 3.425 3.439 3.471 3.489 + 3.502 3.530 3.538 3.568 3.587 3.599 3.639 3.662 + 3.681 3.710 3.738 3.741 3.780 3.792 3.821 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.022 4.046 4.064 4.103 4.119 4.137 4.152 + 4.171 4.190 4.211 4.228 4.255 4.278 4.297 4.322 + 4.345 4.353 4.390 4.390 4.406 4.431 4.444 4.481 + 4.495 4.519 4.581 4.596 4.602 4.637 4.662 4.708 + 4.866 4.890 5.012 5.089 5.126 5.207 5.270 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.596 5.607 + 5.628 5.642 5.660 5.684 6.169 6.368 6.891 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.682325 -0.028836 + 2 C -0.193407 0.648721 + 3 C -0.601598 -0.026676 + 4 C -0.048154 -0.067571 + 5 C -0.621377 0.004026 + 6 O -0.299161 0.368767 + 7 H 0.208402 0.041669 + 8 H 0.247912 0.012927 + 9 H 0.215970 0.003009 + 10 H 0.288471 -0.036688 + 11 H 0.195748 0.006603 + 12 H 0.197263 0.028558 + 13 H 0.226394 0.005880 + 14 H 0.230279 0.027396 + 15 H 0.228621 0.005113 + 16 H 0.196602 0.000981 + 17 H 0.210363 0.006121 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0868 Y -2.7677 Z 0.3712 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.9578 XY -4.1495 YY -43.4819 + XZ 1.1479 YZ 0.5430 ZZ -39.0117 + Octopole Moments (Debye-Ang^2) + XXX 2.0288 XXY -4.6608 XYY -5.4670 + YYY -2.1466 XXZ 0.7586 XYZ 1.1374 + YYZ -0.3558 XZZ 1.4497 YZZ 1.0344 + ZZZ -0.9160 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.6783 XXXY 1.7833 XXYY -157.6921 + XYYY 1.0253 YYYY -354.0558 XXXZ 7.2631 + XXYZ 1.1367 XYYZ 0.4410 YYYZ -1.6948 + XXZZ -106.5767 XYZZ 1.9686 YYZZ -74.9479 + XZZZ -5.6398 YZZZ 0.3138 ZZZZ -91.0130 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.0176604 4.6877348 2.9366161 -2.6422611 -3.8414657 -6.6123693 + 2 2.3924883 1.2601920 -1.9775349 5.3592625 2.2248741 -13.9323287 + 3 0.1655003 2.0038677 -1.1268786 -4.5491810 0.4109687 4.5187671 + 7 8 9 10 11 12 + 1 3.9027682 0.0039486 -1.6187202 -1.4029065 1.1216063 3.7453240 + 2 1.0671337 1.0824232 3.4680289 -0.2920524 -0.6121242 -0.7411861 + 3 0.6478288 -3.7141731 1.2051044 4.9113019 -3.7100963 1.3377086 + 13 14 15 16 17 + 1 -1.1485549 1.5783448 -0.5056659 0.9042419 -4.1263016 + 2 -3.8815139 -0.2252750 0.9990617 3.6343349 0.1742161 + 3 0.7185940 -4.3302451 3.9112861 -1.1819567 -1.2183969 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000467 -0.0001046 0.0000341 0.0001741 0.0000024 -0.0000663 + 2 -0.0000337 -0.0000689 0.0000339 0.0001817 -0.0000132 -0.0001031 + 3 -0.0000091 -0.0000139 -0.0000230 -0.0000225 -0.0000189 0.0000271 + 7 8 9 10 11 12 + 1 0.0000021 0.0000100 0.0000438 0.0000036 -0.0000333 0.0000028 + 2 -0.0000154 0.0000069 0.0000534 -0.0000000 -0.0000162 0.0000021 + 3 0.0000095 -0.0000040 0.0000229 0.0000028 -0.0000039 -0.0000170 + 13 14 15 16 17 + 1 -0.0000030 -0.0000322 0.0000110 0.0000097 -0.0000076 + 2 -0.0000093 0.0000015 -0.0000108 -0.0000203 0.0000115 + 3 0.0000188 0.0000143 0.0000022 0.0000073 0.0000074 + Max gradient component = 1.817E-04 + RMS gradient = 4.697E-05 + Gradient time: CPU 131.90 s wall 131.78 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.976888 Powell + 0.023112 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 27 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3372491861 -1.3938545444 0.0734130104 + 2 C -0.8795013038 -0.0532412200 -0.4248834190 + 3 C -1.6258602981 1.1524159650 0.0628702693 + 4 C 0.9969591127 0.2478840472 0.3842604862 + 5 C 1.7405692644 -1.0044895481 -0.0567268040 + 6 O 1.2885614809 1.3573523553 -0.0911889403 + 7 H -2.4030125972 -1.5334911018 -0.1736628870 + 8 H -1.2541169487 -1.4587169375 1.1684978506 + 9 H -0.7810623902 -2.2234677594 -0.3746273350 + 10 H -0.5391263468 -0.0115425423 -1.4617913840 + 11 H -1.7682295182 1.1097460295 1.1521387241 + 12 H -2.6265883103 1.1869782768 -0.3976276901 + 13 H -1.0911612542 2.0740558390 -0.1872018324 + 14 H 0.5368854507 0.1966343079 1.3988537683 + 15 H 1.7606316514 -1.0697165389 -1.1511200536 + 16 H 1.3042559772 -1.9153674495 0.3673394701 + 17 H 2.7772981433 -0.9223073559 0.2959589284 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185803480 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.996906 Powell + 0.003094 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.001863 0.000636 0.005268 0.009156 0.012827 0.026745 + 0.033424 0.037379 0.040386 0.052170 0.054329 0.054680 + 0.057941 0.059652 0.059943 0.062336 0.070710 0.077445 + 0.093756 0.099966 0.111810 0.114692 0.124804 0.143887 + 0.144848 0.153013 0.159914 0.159979 0.160015 0.180853 + 0.295838 0.306865 0.320787 0.326316 0.334727 0.335433 + 0.337431 0.338455 0.339464 0.339763 0.339839 0.343698 + 0.345199 0.348214 0.799025 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000063 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000137 + Step Taken. Stepsize is 0.033651 + + Maximum Tolerance Cnvgd? + Gradient 0.000069 0.000300 YES + Displacement 0.014532 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.037902 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.3386832544 -1.3936456133 0.0751954847 + 2 C -0.8796342314 -0.0541101674 -0.4246869010 + 3 C -1.6255516475 1.1525664491 0.0610237288 + 4 C 0.9970686199 0.2468026528 0.3863449352 + 5 C 1.7416553714 -1.0034472317 -0.0586880209 + 6 O 1.2879004902 1.3580445422 -0.0852307309 + 7 H -2.4042189292 -1.5330489554 -0.1729832689 + 8 H -1.2569780728 -1.4568529161 1.1704882406 + 9 H -0.7825390952 -2.2243811938 -0.3708252358 + 10 H -0.5381096263 -0.0141048579 -1.4612770322 + 11 H -1.7636055603 1.1141262375 1.1510249998 + 12 H -2.6281392922 1.1839568176 -0.3956705421 + 13 H -1.0929033100 2.0738432622 -0.1945243072 + 14 H 0.5368632421 0.1917208209 1.4006265152 + 15 H 1.7654824300 -1.0624857161 -1.1533232821 + 16 H 1.3034501918 -1.9163915650 0.3588925519 + 17 H 2.7771956008 -0.9237207431 0.2981150269 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 247.4826421825 hartrees + There are 25 alpha and 24 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000069 hartrees + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-12 yielded 9164 shell pairs + There are 47610 function pairs ( 57318 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -272.1857039644 6.40E-05 Done DIIS. Switching to GDM + 2 -272.1858025287 1.57E-04 Normal BFGS step + 3 -272.1858037136 3.03E-04 Normal BFGS step + 4 -272.1858037470 2.58E-04 Normal BFGS step + 5 -272.1858039333 3.74E-05 Normal BFGS step + 6 -272.1858039392 2.34E-05 Normal BFGS step + 7 -272.1858039419 1.63E-05 Normal BFGS step + 8 -272.1858039429 5.79E-06 Normal BFGS step + 9 -272.1858039430 3.68E-06 Normal BFGS step + 10 -272.1858039431 2.29E-06 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 11 -272.1858039431 5.97E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 12 -272.1858039431 4.44E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 13 -272.1858039430 2.40E-07 Normal BFGS step + 14 -272.1858039431 3.17E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.500000000000000E-010 + 15 -272.1858039430 2.24E-08 Normal BFGS step + 16 -272.1858039432 6.41E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1979.91 s wall 1983.43 s + SCF energy in the final basis set = -272.1858039432 + Total energy in the final basis set = -272.1858039432 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680253 -0.029003 + 2 C -0.193913 0.649948 + 3 C -0.601658 -0.026686 + 4 C -0.048382 -0.067681 + 5 C -0.619237 0.004027 + 6 O -0.299211 0.367998 + 7 H 0.208336 0.041675 + 8 H 0.247265 0.012958 + 9 H 0.215327 0.003006 + 10 H 0.287780 -0.036777 + 11 H 0.196365 0.006744 + 12 H 0.197051 0.028584 + 13 H 0.226175 0.005731 + 14 H 0.230198 0.027234 + 15 H 0.227948 0.005105 + 16 H 0.196043 0.000969 + 17 H 0.210168 0.006168 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0841 Y -2.7710 Z 0.3618 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.9511 XY -4.1507 YY -43.4901 + XZ 1.1299 YZ 0.5222 ZZ -39.0059 + Octopole Moments (Debye-Ang^2) + XXX 2.0480 XXY -4.6718 XYY -5.4718 + YYY -2.1669 XXZ 0.7142 XYZ 1.1037 + YYZ -0.4183 XZZ 1.4776 YZZ 1.0502 + ZZZ -1.0009 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.9287 XXXY 1.7245 XXYY -157.7447 + XYYY 0.9527 YYYY -353.9540 XXXZ 7.1632 + XXYZ 1.0835 XYYZ 0.3775 YYYZ -1.8255 + XXZZ -106.6067 XYZZ 1.9648 YYZZ -74.9671 + XZZZ -5.7488 YZZZ 0.2416 ZZZZ -91.0256 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 3.0082079 4.6771731 2.9490953 -2.6283341 -3.8411997 -6.6090898 + 2 2.3872557 1.2594293 -1.9718678 5.3708646 2.2261327 -13.9541275 + 3 0.1512024 2.0268336 -1.1212329 -4.5393410 0.4253694 4.4653262 + 7 8 9 10 11 12 + 1 3.9004933 0.0123877 -1.6163406 -1.4065887 1.1048715 3.7506771 + 2 1.0667206 1.0780538 3.4717801 -0.2858588 -0.6266010 -0.7306371 + 3 0.6501368 -3.7157711 1.1996214 4.9090687 -3.7134305 1.3248761 + 13 14 15 16 17 + 1 -1.1451090 1.5778292 -0.5211377 0.9073779 -4.1203135 + 2 -3.8817097 -0.2104986 0.9762867 3.6413282 0.1834489 + 3 0.7424847 -4.3308087 3.9170719 -1.1614942 -1.2299128 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000466 -0.0000489 0.0000054 0.0000455 0.0000137 -0.0000165 + 2 -0.0000122 -0.0000415 0.0000106 0.0000717 0.0000101 -0.0000390 + 3 -0.0000098 -0.0000068 -0.0000179 -0.0000369 0.0000039 0.0000206 + 7 8 9 10 11 12 + 1 0.0000053 0.0000072 0.0000488 -0.0000004 -0.0000227 -0.0000031 + 2 -0.0000099 0.0000047 0.0000469 -0.0000056 -0.0000102 -0.0000036 + 3 0.0000062 0.0000018 0.0000235 0.0000009 -0.0000029 -0.0000127 + 13 14 15 16 17 + 1 -0.0000012 0.0000108 0.0000047 -0.0000070 0.0000051 + 2 -0.0000150 0.0000011 0.0000023 -0.0000172 0.0000069 + 3 0.0000059 0.0000037 0.0000091 0.0000033 0.0000080 + Max gradient component = 7.171E-05 + RMS gradient = 2.229E-05 + Gradient time: CPU 132.64 s wall 132.67 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 17 126 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.988396 Powell + 0.011604 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 28 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C -1.3386832544 -1.3936456133 0.0751954847 + 2 C -0.8796342314 -0.0541101674 -0.4246869010 + 3 C -1.6255516475 1.1525664491 0.0610237288 + 4 C 0.9970686199 0.2468026528 0.3863449352 + 5 C 1.7416553714 -1.0034472317 -0.0586880209 + 6 O 1.2879004902 1.3580445422 -0.0852307309 + 7 H -2.4042189292 -1.5330489554 -0.1729832689 + 8 H -1.2569780728 -1.4568529161 1.1704882406 + 9 H -0.7825390952 -2.2243811938 -0.3708252358 + 10 H -0.5381096263 -0.0141048579 -1.4612770322 + 11 H -1.7636055603 1.1141262375 1.1510249998 + 12 H -2.6281392922 1.1839568176 -0.3956705421 + 13 H -1.0929033100 2.0738432622 -0.1945243072 + 14 H 0.5368632421 0.1917208209 1.4006265152 + 15 H 1.7654824300 -1.0624857161 -1.1533232821 + 16 H 1.3034501918 -1.9163915650 0.3588925519 + 17 H 2.7771956008 -0.9237207431 0.2981150269 + Point Group: c1 Number of degrees of freedom: 45 + + + Energy is -272.185803943 + + GETINT wrote B to file, NVib is 45 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.997589 Powell + 0.002411 Murtagh-Sargent + + 45 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.001331 0.000497 0.005071 0.009039 0.012648 0.026749 + 0.033411 0.037387 0.040384 0.052165 0.054267 0.054664 + 0.057941 0.059651 0.059943 0.062336 0.070708 0.077445 + 0.093730 0.099965 0.111810 0.114691 0.124796 0.143886 + 0.144846 0.152977 0.159914 0.159979 0.160015 0.180852 + 0.295831 0.306862 0.320787 0.326317 0.334727 0.335433 + 0.337428 0.338455 0.339464 0.339762 0.339839 0.343698 + 0.345197 0.348214 0.798984 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000023 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.019826 + + Maximum Tolerance Cnvgd? + Gradient 0.000041 0.000300 YES + Displacement 0.010161 0.001200 NO + Energy change 0.000000 0.000001 YES + + Final energy is -272.185803943153 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + +Z-matrix Print: +$molecule +0 2 +O +C 1 1.241703 +H 2 1.115164 1 119.096814 +C 2 1.521706 1 120.637947 3 153.901289 0 +H 4 1.095383 2 112.180893 1 173.729213 0 +H 4 1.096485 2 110.293819 1 50.547624 0 +H 4 1.098184 2 107.862342 1 -67.093409 0 +C 2 2.066479 1 101.184818 3 -94.638419 0 +H 8 1.092135 2 94.771441 1 -60.417137 0 +C 8 1.499459 2 101.973518 1 57.126111 0 +H 10 1.094427 8 111.080436 2 -53.139070 0 +H 10 1.099381 8 110.823482 2 67.917623 0 +H 10 1.102151 8 109.950998 2 -173.606800 0 +C 8 1.501654 2 106.073415 1 -179.623658 0 +H 14 1.094693 8 112.706535 2 70.366504 0 +H 14 1.100153 8 111.098026 2 -52.198987 0 +H 14 1.102902 8 109.462042 2 -169.865882 0 +$end + + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680253 -0.029003 + 2 C -0.193913 0.649948 + 3 C -0.601658 -0.026686 + 4 C -0.048382 -0.067681 + 5 C -0.619237 0.004027 + 6 O -0.299211 0.367998 + 7 H 0.208336 0.041675 + 8 H 0.247265 0.012958 + 9 H 0.215327 0.003006 + 10 H 0.287780 -0.036777 + 11 H 0.196365 0.006744 + 12 H 0.197051 0.028584 + 13 H 0.226175 0.005731 + 14 H 0.230198 0.027234 + 15 H 0.227948 0.005105 + 16 H 0.196043 0.000969 + 17 H 0.210168 0.006168 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -2.0841 Y -2.7710 Z 0.3618 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.9511 XY -4.1507 YY -43.4901 + XZ 1.1299 YZ 0.5222 ZZ -39.0059 + Octopole Moments (Debye-Ang^2) + XXX 2.0480 XXY -4.6718 XYY -5.4718 + YYY -2.1669 XXZ 0.7142 XYZ 1.1037 + YYZ -0.4183 XZZ 1.4776 YZZ 1.0502 + ZZZ -1.0009 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.9287 XXXY 1.7245 XXYY -157.7447 + XYYY 0.9527 YYYY -353.9540 XXXZ 7.1632 + XXYZ 1.0835 XYYZ 0.3775 YYYZ -1.8255 + XXZZ -106.6067 XYZZ 1.9648 YYZZ -74.9671 + XZZZ -5.7488 YZZZ 0.2416 ZZZZ -91.0256 + ----------------------------------------------------------------- +Archival summary: +1\1\node11\TS\ProcedureUnspecified\BasisUnspecified\1511(2)\edames\FriJul1804:06:172014FriJul1804:06:172014\0\\#,TS,ProcedureUnspecified,BasisUnspecified,\\0,2\O\C,1,1.2417\H,2,1.11516,1,119.097\C,2,1.52171,1,120.638,3,153.901,0\H,4,1.09538,2,112.181,1,173.729,0\H,4,1.09649,2,110.294,1,50.5476,0\H,4,1.09818,2,107.862,1,-67.0934,0\C,2,2.06648,1,101.185,3,-94.6384,0\H,8,1.09213,2,94.7714,1,-60.4171,0\C,8,1.49946,2,101.974,1,57.1261,0\H,10,1.09443,8,111.08,2,-53.1391,0\H,10,1.09938,8,110.823,2,67.9176,0\H,10,1.10215,8,109.951,2,-173.607,0\C,8,1.50165,2,106.073,1,-179.624,0\H,14,1.09469,8,112.707,2,70.3665,0\H,14,1.10015,8,111.098,2,-52.199,0\H,14,1.1029,8,109.462,2,-169.866,0\\\@ + + Total job time: 63724.37s(wall), 63573.37s(cpu) + Fri Jul 18 04:06:17 2014 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +cleanup process ... done + +Running Job 2 of 2 dimetpropoxy_betasci.in +qchem dimetpropoxy_betasci.in_27044.1 /scratch/edames/qchem27044/ 8 +/opt/qchem/bin/mpi/mpirun_qchem -machinefile /tmp/321154.1.normal1/hostfile -np 8 /opt/qchem/exe/qcprog.exe dimetpropoxy_betasci.in_27044.1 /scratch/edames/qchem27044/ + +Process 3 of 8 is on node11.cluster - thread support 0 +Process 0 of 8 is on node11.cluster - thread support 0 +Process 2 of 8 is on node11.cluster - thread support 0 +Process 1 of 8 is on node11.cluster - thread support 0 +Process 5 of 8 is on node11.cluster - thread support 0 +Process 6 of 8 is on node11.cluster - thread support 0 +Process 4 of 8 is on node11.cluster - thread support 0 +Process 7 of 8 is on node11.cluster - thread support 0 +initial socket setup ...start +initial socket setup ...done +now start server 0 ... +set process cleaner +set process cleaner +set process cleaner +set process cleaner +set process cleaner +set process cleaner +set process cleaner + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014). + + Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, + T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, + M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, + P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, + G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, + K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, + S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, + R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, + L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, + Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, + Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, + C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, + C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, + S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, + N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, + J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, + D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, + S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, + A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, + M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, + S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, + B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, + W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, + H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, + J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, + C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, + V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, + J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, + G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, + A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, + D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, + N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang + + Q-Chem 4.2.0 for Intel X86 Linux + + Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser). + http://arma.sourceforge.net/ + + Q-Chem begins on Fri Jul 18 04:06:21 2014 + +Host: +0 + + Scratch files written to /scratch/edames/qchem27044.0// + May2514 8580_ilyak 4150 + Parallel job on 8 processors +Processing $rem in /opt/qchem/config/preferences. + MEM_TOTAL 2000 + + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/libgen/rem.C, line 2637: + + !!Desired Analytical derivatives not available. + + 2-order derivative to be evaluated numerically with 1-order analytical derivatives + + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/libgen/rem.C, line 2644: + + !!Parallel diagonalization not available. + +Warning: disabling incdft. + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/forms1/BasisType.C, line 1209: + + Setting pure/cartesian flag to 2111 for general basis + + +Finally everything over in PARseQInput + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- + +$molecule +READ +$end + +$rem +JOBTYPE Freq +iprint 10000000 +XC_GRID 000075000434 +EXCHANGE M08SO +BASIS gen +GUI=2 +SCF_GUESS READ +$end + +$basis +H 0 +S 3 1.00 +3.386500000000E+01 2.549380000000E-02 +5.094790000000E+00 1.903730000000E-01 +1.158790000000E+00 8.521610000000E-01 +S 1 1.00 +3.258400000000E-01 1.000000000000E+00 +S 1 1.00 +1.027410000000E-01 1.000000000000E+00 +S 1 1.00 +3.600000000000E-02 1.000000000000E+00 +P 1 1.00 +1.500000000000E+00 1.000000000000E+00 +P 1 1.00 +3.750000000000E-01 1.000000000000E+00 +**** +C 0 +S 6 1.00 +4.563240000000E+03 1.966650000000E-03 +6.820240000000E+02 1.523060000000E-02 +1.549730000000E+02 7.612690000000E-02 +4.445530000000E+01 2.608010000000E-01 +1.302900000000E+01 6.164620000000E-01 +1.827730000000E+00 2.210060000000E-01 +S 3 1.00 +2.096420000000E+01 1.146600000000E-01 +4.803310000000E+00 9.199990000000E-01 +1.459330000000E+00 -3.030680000000E-03 +S 1 1.00 +4.834560000000E-01 1.000000000000E+00 +S 1 1.00 +1.455850000000E-01 1.000000000000E+00 +S 1 1.00 +4.380000000000E-02 1.000000000000E+00 +P 3 1.00 +2.096420000000E+01 4.024870000000E-02 +4.803310000000E+00 2.375940000000E-01 +1.459330000000E+00 8.158540000000E-01 +P 1 1.00 +4.834560000000E-01 1.000000000000E+00 +P 1 1.00 +1.455850000000E-01 1.000000000000E+00 +P 1 1.00 +4.380000000000E-02 1.000000000000E+00 +D 1 1.00 +1.252000000000E+00 1.000000000000E+00 +D 1 1.00 +3.130000000000E-01 1.000000000000E+00 +F 1 1.00 +8.000000000000E-01 1.000000000000E+00 +**** +O 0 +S 6 1.00 +8.588500000000E+03 1.895150000000E-03 +1.297230000000E+03 1.438590000000E-02 +2.992960000000E+02 7.073200000000E-02 +8.737710000000E+01 2.400010000000E-01 +2.567890000000E+01 5.947970000000E-01 +3.740040000000E+00 2.808020000000E-01 +S 3 1.00 +4.211750000000E+01 1.138890000000E-01 +9.628370000000E+00 9.208110000000E-01 +2.853320000000E+00 -3.274470000000E-03 +S 1 1.00 +9.056610000000E-01 1.000000000000E+00 +S 1 1.00 +2.556110000000E-01 1.000000000000E+00 +S 1 1.00 +8.450000000000E-02 1.000000000000E+00 +P 3 1.00 +4.211750000000E+01 3.651140000000E-02 +9.628370000000E+00 2.371530000000E-01 +2.853320000000E+00 8.197020000000E-01 +P 1 1.00 +9.056610000000E-01 1.000000000000E+00 +P 1 1.00 +2.556110000000E-01 1.000000000000E+00 +P 1 1.00 +8.450000000000E-02 1.000000000000E+00 +D 1 1.00 +2.584000000000E+00 1.000000000000E+00 +D 1 1.00 +6.460000000000E-01 1.000000000000E+00 +F 1 1.00 +1.400000000000E+00 1.000000000000E+00 +**** +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Nuclear Repulsion Energy = 247.4826421825 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + +Total QAlloc Memory Limit 2000 MB +Mega-Array Size 77 MB +MEM_STATIC part 62 MB + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + Inaccurate integrated density: + Number of electrons = 49 + Numerical integral = 48.991841416362 + Relative error = -0.0166501707 % + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1821100513 8.40E-04 + 2 -272.1855505359 9.08E-05 + 3 -272.1857504236 5.05E-05 + 4 -272.1857777658 2.65E-05 + 5 -272.1857865839 1.26E-05 + 6 -272.1857891110 4.29E-06 + 7 -272.1857896279 1.10E-06 + 8 -272.1857898191 4.03E-07 + 9 -272.1857898485 2.21E-07 + 10 -272.1857898622 1.47E-07 + 11 -272.1857898700 8.60E-08 + 12 -272.1857898736 3.23E-08 + 13 -272.1857898742 1.32E-08 + 14 -272.1857898742 5.04E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1607.96 s wall 1613.90 s + SCF energy in the final basis set = -272.1857898742 + Total energy in the final basis set = -272.1857898742 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 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3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 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Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680131 -0.028832 + 2 C -0.194175 0.649743 + 3 C -0.601564 -0.026630 + 4 C -0.048108 -0.067766 + 5 C -0.619151 0.004105 + 6 O -0.299246 0.367999 + 7 H 0.208379 0.041678 + 8 H 0.247239 0.012933 + 9 H 0.215269 0.002979 + 10 H 0.287793 -0.036752 + 11 H 0.196361 0.006743 + 12 H 0.197031 0.028579 + 13 H 0.226161 0.005730 + 14 H 0.230108 0.027268 + 15 H 0.227903 0.005100 + 16 H 0.195968 0.000959 + 17 H 0.210162 0.006165 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9551 Y -2.8578 Z 0.4037 + Tot 3.4860 + Quadrupole Moments (Debye-Ang) + XX -39.5971 XY -3.9885 YY -43.8454 + XZ 1.1485 YZ 0.6618 ZZ -39.0442 + Octopole Moments (Debye-Ang^2) + XXX 1.6623 XXY -4.1299 XYY -6.1044 + YYY -2.9981 XXZ 0.8139 XYZ 1.2788 + YYZ -0.0464 XZZ 1.0527 YZZ 1.0521 + ZZZ -0.6216 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5640 XXXY -0.4742 XXYY -157.5992 + XYYY -4.3316 YYYY -354.2920 XXXZ 9.4905 + XXYZ 1.7289 XYYZ 1.6344 YYYZ -0.8846 + XXZZ -107.0315 XYZZ 0.4882 YYZZ -74.8582 + XZZZ -2.9708 YZZZ 0.7950 ZZZZ -90.8091 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553175 1.6678963 5.7424371 -1.3929060 -5.7466038 -5.9258054 + 2 6.6856451 0.4939175 -5.3007268 2.5643806 5.3867204 -13.5803906 + 3 -1.1523525 3.8254860 -1.0490777 -5.0832405 0.9417990 3.6177105 + 7 8 9 10 11 12 + 1 2.1285992 0.3101165 -0.4989072 -0.1500214 0.8712080 2.2058321 + 2 0.9376053 0.8174400 2.0816149 0.0017893 -0.4877612 -0.4476434 + 3 0.3332655 -2.1025723 0.7466241 2.4828021 -2.0842128 0.7117430 + 13 14 15 16 17 + 1 -0.0502739 0.3007191 -0.7174319 -0.0862645 -2.3139117 + 2 -2.2169241 0.0370518 0.6551262 2.1170022 0.2551527 + 3 0.4328651 -2.4511540 2.1091269 -0.7323415 -0.5464711 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553175 1.6678963 5.7424371 -1.3929060 -5.7466038 -5.9258054 + 2 6.6856451 0.4939175 -5.3007268 2.5643806 5.3867204 -13.5803906 + 3 -1.1523525 3.8254860 -1.0490777 -5.0832405 0.9417990 3.6177105 + 7 8 9 10 11 12 + 1 2.1285992 0.3101165 -0.4989072 -0.1500214 0.8712080 2.2058321 + 2 0.9376053 0.8174400 2.0816149 0.0017893 -0.4877612 -0.4476434 + 3 0.3332655 -2.1025723 0.7466241 2.4828021 -2.0842128 0.7117430 + 13 14 15 16 17 + 1 -0.0502739 0.3007191 -0.7174319 -0.0862645 -2.3139117 + 2 -2.2169241 0.0370518 0.6551262 2.1170022 0.2551527 + 3 0.4328651 -2.4511540 2.1091269 -0.7323415 -0.5464711 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4900415 -6.3996988 -8.5880039 4.2648260 9.5616173 12.0348247 + 2 -8.9341365 -2.0361957 6.9381344 -8.3936776 -7.2721910 28.5936490 + 3 0.9801329 -5.7000774 2.2002887 9.8021204 -1.3824233 -8.6266186 + 7 8 9 10 11 12 + 1 -6.3871510 -0.1860477 2.4787526 1.6123882 -2.0101005 -6.3751632 + 2 -2.2583805 -1.9098597 -5.7922300 0.3418930 1.0918574 1.0142184 + 3 -1.0068170 6.2057684 -2.0924020 -7.7948684 6.1952576 -2.1465449 + 13 14 15 16 17 + 1 1.1838532 -1.9981326 1.2303819 -0.7881256 6.8558209 + 2 6.5045008 0.1239149 -1.6737839 -6.1349610 -0.2027520 + 3 -1.3033526 7.1668972 -6.4230760 2.0680220 1.8576928 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784935 0.1145275 -0.2132916 0.0401124 0.1442791 -0.2045363 + 2 -0.3323022 0.0797891 0.2562353 0.7025179 -0.2209393 -0.9311862 + 3 0.0911794 -0.1149190 -0.0062403 -0.1994564 -0.0269222 0.4426772 + 7 8 9 10 11 12 + 1 0.4845338 -0.0518857 -0.2734368 -0.1604737 0.0654301 0.4532015 + 2 0.0960263 0.0486652 0.3715904 -0.0334945 -0.0063240 -0.0134531 + 3 0.0942680 -0.4616973 0.1756884 0.4728838 -0.4687212 0.1846697 + 13 14 15 16 17 + 1 -0.2052098 0.1991426 0.0024757 0.1718479 -0.4882231 + 2 -0.4410068 0.0058988 0.0524862 0.4208102 -0.0553133 + 3 0.1102513 -0.4434557 0.4804736 -0.1708493 -0.1598299 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006795 4.6421051 3.0187635 -2.9176999 -3.9298623 -5.9318889 + 2 2.5200086 1.4760873 -1.8459387 5.2198663 2.0585004 -14.2041122 + 3 0.0990048 1.9614549 -1.1468562 -4.5374874 0.4610088 4.6278452 + 7 8 9 10 11 12 + 1 3.8578022 -0.0807567 -1.7533717 -1.3320245 1.0858561 3.7954854 + 2 1.2418972 1.0538223 3.4042470 -0.3168379 -0.6005127 -0.5561547 + 3 0.5953316 -3.7217188 1.2000687 4.9280833 -3.7234440 1.2820402 + 13 14 15 16 17 + 1 -0.9631829 1.5324027 -0.5158810 0.7309547 -4.1393814 + 2 -3.9240404 -0.1677306 0.9768000 3.6704384 -0.0063403 + 3 0.7790901 -4.3492327 3.9178635 -1.1937328 -1.1793191 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006795 4.6421051 3.0187635 -2.9176999 -3.9298623 -5.9318889 + 2 2.5200086 1.4760873 -1.8459387 5.2198663 2.0585004 -14.2041122 + 3 0.0990048 1.9614549 -1.1468562 -4.5374874 0.4610088 4.6278452 + 7 8 9 10 11 12 + 1 3.8578022 -0.0807567 -1.7533717 -1.3320245 1.0858561 3.7954854 + 2 1.2418972 1.0538223 3.4042470 -0.3168379 -0.6005127 -0.5561547 + 3 0.5953316 -3.7217188 1.2000687 4.9280833 -3.7234440 1.2820402 + 13 14 15 16 17 + 1 -0.9631829 1.5324027 -0.5158810 0.7309547 -4.1393814 + 2 -3.9240404 -0.1677306 0.9768000 3.6704384 -0.0063403 + 3 0.7790901 -4.3492327 3.9178635 -1.1937328 -1.1793191 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124374 -0.0248745 0.0400972 0.0058279 -0.0294706 0.0273761 + 2 0.0608027 -0.0136904 -0.0476520 -0.0930999 0.0479222 0.1220158 + 3 -0.0179913 0.0280194 0.0018957 0.0180554 0.0065259 -0.0615944 + 7 8 9 10 11 12 + 1 -0.0837455 0.0085782 0.0469684 0.0301210 -0.0124101 -0.0793725 + 2 -0.0171621 -0.0100608 -0.0651618 0.0066567 0.0027260 0.0030172 + 3 -0.0160424 0.0802188 -0.0299610 -0.0888818 0.0811252 -0.0319260 + 13 14 15 16 17 + 1 0.0348273 -0.0341366 0.0004596 -0.0283834 0.0857001 + 2 0.0774440 0.0008941 -0.0106306 -0.0732903 0.0092691 + 3 -0.0188509 0.0769378 -0.0843792 0.0289150 0.0279336 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001006 -0.0000443 0.0000023 0.0001603 -0.0000404 -0.0000298 + 2 0.0000178 -0.0000922 0.0000522 -0.0000128 0.0000126 -0.0000242 + 3 -0.0000267 -0.0000362 0.0000103 -0.0000085 -0.0000118 0.0000200 + 7 8 9 10 11 12 + 1 0.0000387 0.0000046 0.0000054 -0.0000103 -0.0000165 -0.0000167 + 2 -0.0000137 0.0000070 0.0000606 0.0000066 -0.0000145 -0.0000155 + 3 0.0000056 -0.0000012 0.0000183 0.0000190 0.0000047 -0.0000179 + 13 14 15 16 17 + 1 0.0000138 -0.0000048 0.0000043 0.0000291 0.0000048 + 2 -0.0000264 0.0000289 -0.0000021 -0.0000005 0.0000162 + 3 0.0000030 -0.0000074 0.0000088 0.0000134 0.0000064 + Max gradient component = 1.603E-04 + RMS gradient = 3.610E-05 + Gradient time: CPU 121.86 s wall 121.92 s + ###################################################### + ###################################################### + # Starting finite difference calculation for IDERIV # + Finite diff step size: 1.89e-03 a.u. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2654523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4895488173 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1856875662 1.32E-05 + 2 -272.1857890887 1.93E-06 + 3 -272.1857891459 1.09E-06 + 4 -272.1857891600 3.28E-07 + 5 -272.1857891613 1.60E-07 + 6 -272.1857891619 6.01E-08 + 7 -272.1857891620 1.58E-08 + 8 -272.1857891617 6.56E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 916.19 s wall 923.41 s + SCF energy in the final basis set = -272.1857891617 + Total energy in the final basis set = -272.1857891617 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.506 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.512 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.414 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.015 4.037 4.056 4.083 4.120 4.126 4.149 4.157 + 4.178 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.813 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.250 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.278 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.341 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.496 4.519 4.580 4.596 4.602 4.636 4.662 4.708 + 4.867 4.890 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.608 + 5.628 5.642 5.659 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.164 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680597 -0.028963 + 2 C -0.193766 0.649729 + 3 C -0.601628 -0.026631 + 4 C -0.048105 -0.067711 + 5 C -0.619223 0.004101 + 6 O -0.299290 0.367970 + 7 H 0.208165 0.041880 + 8 H 0.247386 0.012940 + 9 H 0.215510 0.002979 + 10 H 0.287852 -0.036791 + 11 H 0.196328 0.006730 + 12 H 0.197015 0.028577 + 13 H 0.226187 0.005736 + 14 H 0.230078 0.027241 + 15 H 0.227923 0.005097 + 16 H 0.195991 0.000956 + 17 H 0.210175 0.006159 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9553 Y -2.8583 Z 0.4038 + Tot 3.4866 + Quadrupole Moments (Debye-Ang) + XX -39.6001 XY -3.9894 YY -43.8428 + XZ 1.1473 YZ 0.6620 ZZ -39.0442 + Octopole Moments (Debye-Ang^2) + XXX 1.6574 XXY -4.1248 XYY -6.1110 + YYY -3.0053 XXZ 0.8171 XYZ 1.2803 + YYZ -0.0476 XZZ 1.0471 YZZ 1.0513 + ZZZ -0.6211 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5392 XXXY -0.4748 XXYY -157.5978 + XYYY -4.3145 YYYY -354.2589 XXXZ 9.4812 + XXYZ 1.7245 XYYZ 1.6320 YYYZ -0.8810 + XXZZ -107.0210 XYZZ 0.4954 YYZZ -74.8555 + XZZZ -2.9764 YZZZ 0.7948 ZZZZ -90.8087 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6543479 1.6702630 5.7429925 -1.3932750 -5.7472439 -5.9258769 + 2 6.6877507 0.4918083 -5.3004499 2.5637682 5.3865528 -13.5807515 + 3 -1.1529372 3.8262847 -1.0490804 -5.0833361 0.9418547 3.6177369 + 7 8 9 10 11 12 + 1 2.1263752 0.3113489 -0.4987290 -0.1499157 0.8712792 2.2058525 + 2 0.9369906 0.8174560 2.0831361 0.0016937 -0.4877204 -0.4475593 + 3 0.3324996 -2.1029055 0.7474677 2.4829079 -2.0841953 0.7117273 + 13 14 15 16 17 + 1 -0.0502343 0.3006978 -0.7174993 -0.0864259 -2.3139569 + 2 -2.2169271 0.0369610 0.6551095 2.1170395 0.2551418 + 3 0.4328654 -2.4512241 2.1091731 -0.7323649 -0.5464739 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6543479 1.6702630 5.7429925 -1.3932750 -5.7472439 -5.9258769 + 2 6.6877507 0.4918083 -5.3004499 2.5637682 5.3865528 -13.5807515 + 3 -1.1529372 3.8262847 -1.0490804 -5.0833361 0.9418547 3.6177369 + 7 8 9 10 11 12 + 1 2.1263752 0.3113489 -0.4987290 -0.1499157 0.8712792 2.2058525 + 2 0.9369906 0.8174560 2.0831361 0.0016937 -0.4877204 -0.4475593 + 3 0.3324996 -2.1029055 0.7474677 2.4829079 -2.0841953 0.7117273 + 13 14 15 16 17 + 1 -0.0502343 0.3006978 -0.7174993 -0.0864259 -2.3139569 + 2 -2.2169271 0.0369610 0.6551095 2.1170395 0.2551418 + 3 0.4328654 -2.4512241 2.1091731 -0.7323649 -0.5464739 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4767776 -6.4093015 -8.5885178 4.2656636 9.5630922 12.0346566 + 2 -8.9356055 -2.0348503 6.9394248 -8.3941886 -7.2708456 28.5943082 + 3 0.9776500 -5.6985042 2.2008231 9.8021251 -1.3823720 -8.6268440 + 7 8 9 10 11 12 + 1 -6.3818992 -0.1934488 2.4761373 1.6121368 -2.0102265 -6.3751484 + 2 -2.2565057 -1.9096529 -5.7974651 0.3419947 1.0918711 1.0140534 + 3 -1.0042483 6.2070710 -2.0949463 -7.7952956 6.1952533 -2.1467023 + 13 14 15 16 17 + 1 1.1836856 -1.9981806 1.2304473 -0.7882263 6.8559072 + 2 6.5048455 0.1242746 -1.6737240 -6.1351386 -0.2027959 + 3 -1.3033498 7.1668993 -6.4233433 2.0680443 1.8577397 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0791246 0.1149395 -0.2133308 0.0401239 0.1442309 -0.2045149 + 2 -0.3326442 0.0799602 0.2561149 0.7026129 -0.2209963 -0.9311794 + 3 0.0914538 -0.1151376 -0.0062715 -0.1994108 -0.0269431 0.4426863 + 7 8 9 10 11 12 + 1 0.4840119 -0.0513268 -0.2732517 -0.1604688 0.0654291 0.4532040 + 2 0.0958596 0.0486644 0.3720287 -0.0334842 -0.0063223 -0.0134510 + 3 0.0940456 -0.4617709 0.1758890 0.4729073 -0.4687337 0.1846850 + 13 14 15 16 17 + 1 -0.2052068 0.1991515 0.0024798 0.1718674 -0.4882137 + 2 -0.4410329 0.0058840 0.0524841 0.4208100 -0.0553085 + 3 0.1102533 -0.4434592 0.4804817 -0.1708445 -0.1598307 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8898376 4.6488788 3.0187720 -2.9181887 -3.9306580 -5.9316726 + 2 2.5195993 1.4766344 -1.8473790 5.2209006 2.0573665 -14.2044206 + 3 0.1018288 1.9593155 -1.1473743 -4.5374376 0.4609184 4.6280376 + 7 8 9 10 11 12 + 1 3.8546918 -0.0751162 -1.7513129 -1.3318762 1.0859115 3.7954480 + 2 1.2406967 1.0536050 3.4078042 -0.3168634 -0.6005704 -0.5560769 + 3 0.5936145 -3.7226791 1.2017250 4.9283872 -3.7234465 1.2822005 + 13 14 15 16 17 + 1 -0.9630611 1.5324613 -0.5158826 0.7311979 -4.1394305 + 2 -3.9243550 -0.1679878 0.9767585 3.6705777 -0.0062899 + 3 0.7790877 -4.3491585 3.9180788 -1.1937356 -1.1793624 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8898376 4.6488788 3.0187720 -2.9181887 -3.9306580 -5.9316726 + 2 2.5195993 1.4766344 -1.8473790 5.2209006 2.0573665 -14.2044206 + 3 0.1018288 1.9593155 -1.1473743 -4.5374376 0.4609184 4.6280376 + 7 8 9 10 11 12 + 1 3.8546918 -0.0751162 -1.7513129 -1.3318762 1.0859115 3.7954480 + 2 1.2406967 1.0536050 3.4078042 -0.3168634 -0.6005704 -0.5560769 + 3 0.5936145 -3.7226791 1.2017250 4.9283872 -3.7234465 1.2822005 + 13 14 15 16 17 + 1 -0.9630611 1.5324613 -0.5158826 0.7311979 -4.1394305 + 2 -3.9243550 -0.1679878 0.9767585 3.6705777 -0.0062899 + 3 0.7790877 -4.3491585 3.9180788 -1.1937356 -1.1793624 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0125695 -0.0249650 0.0401059 0.0058315 -0.0294654 0.0273717 + 2 0.0608463 -0.0137044 -0.0476243 -0.0931214 0.0479357 0.1220143 + 3 -0.0180407 0.0280521 0.0019019 0.0180523 0.0065287 -0.0615964 + 7 8 9 10 11 12 + 1 -0.0836442 0.0084650 0.0469341 0.0301200 -0.0124098 -0.0793725 + 2 -0.0171307 -0.0100581 -0.0652502 0.0066559 0.0027261 0.0030166 + 3 -0.0159981 0.0802396 -0.0300046 -0.0888841 0.0811264 -0.0319290 + 13 14 15 16 17 + 1 0.0348255 -0.0341372 0.0004591 -0.0283874 0.0856992 + 2 0.0774492 0.0008975 -0.0106300 -0.0732905 0.0092680 + 3 -0.0188508 0.0769355 -0.0843811 0.0289141 0.0279341 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008528 -0.0001853 0.0000218 0.0001553 -0.0000442 -0.0000361 + 2 -0.0000533 -0.0001518 0.0000865 -0.0000284 0.0000131 -0.0000289 + 3 -0.0000452 0.0000105 -0.0000012 -0.0000072 -0.0000134 0.0000204 + 7 8 9 10 11 12 + 1 -0.0004645 -0.0000779 -0.0002223 -0.0000039 -0.0000165 -0.0000163 + 2 -0.0000894 0.0000144 0.0002537 -0.0000033 -0.0000158 -0.0000172 + 3 -0.0000867 -0.0000448 0.0001308 0.0000227 0.0000042 -0.0000185 + 13 14 15 16 17 + 1 0.0000089 -0.0000072 0.0000044 0.0000257 0.0000052 + 2 -0.0000203 0.0000293 -0.0000020 -0.0000019 0.0000154 + 3 0.0000057 -0.0000070 0.0000093 0.0000134 0.0000068 + Max gradient component = 8.528E-04 + RMS gradient = 1.536E-04 + Gradient time: CPU 121.87 s wall 121.84 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2674523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4757337270 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9072 shell pairs + There are 47008 function pairs ( 56544 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1859925822 2.63E-05 + 2 -272.1857884867 3.85E-06 + 3 -272.1857887143 2.18E-06 + 4 -272.1857887732 6.63E-07 + 5 -272.1857887781 3.19E-07 + 6 -272.1857887798 1.20E-07 + 7 -272.1857887802 3.13E-08 + 8 -272.1857887805 1.30E-08 + 9 -272.1857887802 5.69E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1030.17 s wall 1035.89 s + SCF energy in the final basis set = -272.1857887802 + Total energy in the final basis set = -272.1857887802 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.508 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.482 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.307 + 4.338 4.379 4.389 4.396 4.421 4.433 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.811 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.467 5.517 5.565 5.593 5.604 5.620 + 5.635 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.346 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.527 1.544 1.552 1.562 + 1.579 1.587 1.608 1.624 1.639 1.672 1.696 1.721 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.792 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.950 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.513 5.536 5.568 5.595 5.607 + 5.627 5.642 5.660 5.684 6.169 6.368 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679664 -0.028701 + 2 C -0.194591 0.649754 + 3 C -0.601497 -0.026629 + 4 C -0.048110 -0.067828 + 5 C -0.619080 0.004110 + 6 O -0.299200 0.368034 + 7 H 0.208594 0.041475 + 8 H 0.247093 0.012927 + 9 H 0.215028 0.002980 + 10 H 0.287735 -0.036713 + 11 H 0.196394 0.006757 + 12 H 0.197047 0.028580 + 13 H 0.226136 0.005723 + 14 H 0.230138 0.027296 + 15 H 0.227884 0.005104 + 16 H 0.195945 0.000961 + 17 H 0.210150 0.006171 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9548 Y -2.8572 Z 0.4036 + Tot 3.4853 + Quadrupole Moments (Debye-Ang) + XX -39.5940 XY -3.9876 YY -43.8480 + XZ 1.1497 YZ 0.6616 ZZ -39.0441 + Octopole Moments (Debye-Ang^2) + XXX 1.6672 XXY -4.1349 XYY -6.0978 + YYY -2.9908 XXZ 0.8108 XYZ 1.2773 + YYZ -0.0452 XZZ 1.0583 YZZ 1.0530 + ZZZ -0.6220 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5890 XXXY -0.4736 XXYY -157.6006 + XYYY -4.3487 YYYY -354.3253 XXXZ 9.4998 + XXYZ 1.7333 XYYZ 1.6367 YYYZ -0.8882 + XXZZ -107.0420 XYZZ 0.4810 YYZZ -74.8610 + XZZZ -2.9652 YZZZ 0.7953 ZZZZ -90.8096 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6562748 1.6655338 5.7418813 -1.3925370 -5.7459644 -5.9257339 + 2 6.6835332 0.4960303 -5.3010032 2.5649924 5.3868877 -13.5800298 + 3 -1.1517729 3.8246859 -1.0490749 -5.0831449 0.9417433 3.6176842 + 7 8 9 10 11 12 + 1 2.1308285 0.3088851 -0.4990825 -0.1501270 0.8711368 2.2058116 + 2 0.9382221 0.8174238 2.0800949 0.0018850 -0.4878020 -0.4477274 + 3 0.3340339 -2.1022357 0.7457812 2.4826962 -2.0842302 0.7117587 + 13 14 15 16 17 + 1 -0.0503134 0.3007405 -0.7173645 -0.0861033 -2.3138665 + 2 -2.2169210 0.0371425 0.6551430 2.1169650 0.2551637 + 3 0.4328649 -2.4510839 2.1090807 -0.7323181 -0.5464682 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6562748 1.6655338 5.7418813 -1.3925370 -5.7459644 -5.9257339 + 2 6.6835332 0.4960303 -5.3010032 2.5649924 5.3868877 -13.5800298 + 3 -1.1517729 3.8246859 -1.0490749 -5.0831449 0.9417433 3.6176842 + 7 8 9 10 11 12 + 1 2.1308285 0.3088851 -0.4990825 -0.1501270 0.8711368 2.2058116 + 2 0.9382221 0.8174238 2.0800949 0.0018850 -0.4878020 -0.4477274 + 3 0.3340339 -2.1022357 0.7457812 2.4826962 -2.0842302 0.7117587 + 13 14 15 16 17 + 1 -0.0503134 0.3007405 -0.7173645 -0.0861033 -2.3138665 + 2 -2.2169210 0.0371425 0.6551430 2.1169650 0.2551637 + 3 0.4328649 -2.4510839 2.1090807 -0.7323181 -0.5464682 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.5032955 -6.3901120 -8.5874840 4.2639957 9.5601422 12.0349876 + 2 -8.9326537 -2.0375613 6.9368392 -8.3931375 -7.2735388 28.5929744 + 3 0.9826091 -5.7016386 2.1997555 9.8021068 -1.3824708 -8.6263870 + 7 8 9 10 11 12 + 1 -6.3924011 -0.1786474 2.4813638 1.6126420 -2.0099740 -6.3751777 + 2 -2.2602563 -1.9100651 -5.7869935 0.3417931 1.0918438 1.0143817 + 3 -1.0093889 6.2044572 -2.0898541 -7.7944384 6.1952626 -2.1463873 + 13 14 15 16 17 + 1 1.1840215 -1.9980878 1.2303163 -0.7880236 6.8557338 + 2 6.5041563 0.1235504 -1.6738425 -6.1347840 -0.2027063 + 3 -1.3033555 7.1668920 -6.4228076 2.0679993 1.8576457 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0778627 0.1141162 -0.2132528 0.0401003 0.1443271 -0.2045572 + 2 -0.3319607 0.0796195 0.2563558 0.7024209 -0.2208822 -0.9311916 + 3 0.0909056 -0.1147014 -0.0062092 -0.1995014 -0.0269016 0.4426677 + 7 8 9 10 11 12 + 1 0.4850547 -0.0524444 -0.2736208 -0.1604788 0.0654310 0.4531991 + 2 0.0961930 0.0486661 0.3711516 -0.0335050 -0.0063259 -0.0134551 + 3 0.0944904 -0.4616229 0.1754871 0.4728604 -0.4687089 0.1846545 + 13 14 15 16 17 + 1 -0.2052130 0.1991339 0.0024715 0.1718283 -0.4882325 + 2 -0.4409808 0.0059139 0.0524883 0.4208105 -0.0553183 + 3 0.1102494 -0.4434519 0.4804654 -0.1708542 -0.1598292 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9115206 4.6353424 3.0187496 -2.9172175 -3.9290658 -5.9321007 + 2 2.5204093 1.4755555 -1.8444942 5.2188057 2.0596367 -14.2037901 + 3 0.0961902 1.9635843 -1.1463392 -4.5375288 0.4610957 4.6276470 + 7 8 9 10 11 12 + 1 3.8609098 -0.0863973 -1.7554301 -1.3321749 1.0858002 3.7955224 + 2 1.2430974 1.0540384 3.4006887 -0.3168142 -0.6004551 -0.5562308 + 3 0.5970501 -3.7207535 1.1984092 4.9277767 -3.7234422 1.2818798 + 13 14 15 16 17 + 1 -0.9633055 1.5323470 -0.5158794 0.7307106 -4.1393314 + 2 -3.9237260 -0.1674689 0.9768401 3.6702996 -0.0063922 + 3 0.7790925 -4.3493039 3.9176472 -1.1937297 -1.1792755 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9115206 4.6353424 3.0187496 -2.9172175 -3.9290658 -5.9321007 + 2 2.5204093 1.4755555 -1.8444942 5.2188057 2.0596367 -14.2037901 + 3 0.0961902 1.9635843 -1.1463392 -4.5375288 0.4610957 4.6276470 + 7 8 9 10 11 12 + 1 3.8609098 -0.0863973 -1.7554301 -1.3321749 1.0858002 3.7955224 + 2 1.2430974 1.0540384 3.4006887 -0.3168142 -0.6004551 -0.5562308 + 3 0.5970501 -3.7207535 1.1984092 4.9277767 -3.7234422 1.2818798 + 13 14 15 16 17 + 1 -0.9633055 1.5323470 -0.5158794 0.7307106 -4.1393314 + 2 -3.9237260 -0.1674689 0.9768401 3.6702996 -0.0063922 + 3 0.7790925 -4.3493039 3.9176472 -1.1937297 -1.1792755 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0123057 -0.0247842 0.0400887 0.0058244 -0.0294757 0.0273805 + 2 0.0607592 -0.0136766 -0.0476798 -0.0930780 0.0479086 0.1220170 + 3 -0.0179419 0.0279868 0.0018896 0.0180583 0.0065233 -0.0615922 + 7 8 9 10 11 12 + 1 -0.0838471 0.0086913 0.0470026 0.0301220 -0.0124105 -0.0793725 + 2 -0.0171935 -0.0100635 -0.0650733 0.0066576 0.0027259 0.0030179 + 3 -0.0160868 0.0801979 -0.0299172 -0.0888795 0.0811240 -0.0319230 + 13 14 15 16 17 + 1 0.0348291 -0.0341360 0.0004602 -0.0283794 0.0857010 + 2 0.0774388 0.0008906 -0.0106311 -0.0732901 0.0092702 + 3 -0.0188510 0.0769401 -0.0843774 0.0289160 0.0279332 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010571 0.0000963 -0.0000172 0.0001660 -0.0000366 -0.0000237 + 2 0.0000874 -0.0000326 0.0000178 0.0000035 0.0000121 -0.0000200 + 3 -0.0000098 -0.0000829 0.0000218 -0.0000099 -0.0000101 0.0000198 + 7 8 9 10 11 12 + 1 0.0005448 0.0000873 0.0002331 -0.0000167 -0.0000165 -0.0000171 + 2 0.0000626 -0.0000002 -0.0001316 0.0000164 -0.0000132 -0.0000138 + 3 0.0000988 0.0000429 -0.0000938 0.0000154 0.0000053 -0.0000173 + 13 14 15 16 17 + 1 0.0000187 -0.0000025 0.0000042 0.0000325 0.0000044 + 2 -0.0000326 0.0000285 -0.0000021 0.0000009 0.0000170 + 3 0.0000002 -0.0000077 0.0000082 0.0000133 0.0000059 + Max gradient component = 1.057E-03 + RMS gradient = 1.760E-04 + Gradient time: CPU 122.11 s wall 122.06 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4492076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4952799555 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1851977495 2.26E-05 + 2 -272.1857887899 2.66E-06 + 3 -272.1857888941 1.74E-06 + 4 -272.1857889286 4.62E-07 + 5 -272.1857889305 2.23E-07 + 6 -272.1857889309 9.23E-08 + 7 -272.1857889312 1.66E-08 + 8 -272.1857889311 8.19E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 918.48 s wall 928.01 s + SCF energy in the final basis set = -272.1857889311 + Total energy in the final basis set = -272.1857889311 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.117 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.769 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.037 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.280 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.813 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.467 5.517 5.564 5.593 5.604 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.969 24.140 24.161 24.270 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.527 1.544 1.552 1.562 + 1.579 1.587 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.341 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.597 4.602 4.637 4.662 4.708 + 4.867 4.890 5.013 5.089 5.126 5.206 5.269 5.303 + 5.378 5.440 5.504 5.513 5.536 5.568 5.595 5.607 + 5.627 5.642 5.659 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.287 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680635 -0.028924 + 2 C -0.193994 0.649659 + 3 C -0.601557 -0.026627 + 4 C -0.048154 -0.067793 + 5 C -0.619043 0.004117 + 6 O -0.299245 0.367985 + 7 H 0.208452 0.041843 + 8 H 0.247439 0.012982 + 9 H 0.215146 0.002998 + 10 H 0.287873 -0.036771 + 11 H 0.196360 0.006744 + 12 H 0.197045 0.028575 + 13 H 0.226144 0.005727 + 14 H 0.230112 0.027264 + 15 H 0.227892 0.005099 + 16 H 0.195991 0.000962 + 17 H 0.210174 0.006161 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9549 Y -2.8581 Z 0.4038 + Tot 3.4862 + Quadrupole Moments (Debye-Ang) + XX -39.5976 XY -3.9867 YY -43.8452 + XZ 1.1485 YZ 0.6604 ZZ -39.0442 + Octopole Moments (Debye-Ang^2) + XXX 1.6666 XXY -4.1375 XYY -6.1083 + YYY -3.0152 XXZ 0.8139 XYZ 1.2801 + YYZ -0.0420 XZZ 1.0532 YZZ 1.0478 + ZZZ -0.6224 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5781 XXXY -0.4517 XXYY -157.5762 + XYYY -4.2975 YYYY -354.2100 XXXZ 9.4906 + XXYZ 1.7267 XYYZ 1.6299 YYYZ -0.8980 + XXZZ -107.0324 XYZZ 0.4949 YYZZ -74.8443 + XZZZ -2.9698 YZZZ 0.7901 ZZZZ -90.8091 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6574314 1.6657829 5.7427139 -1.3935183 -5.7467711 -5.9261664 + 2 6.6895994 0.4896164 -5.3018821 2.5643353 5.3870276 -13.5805604 + 3 -1.1540866 3.8282443 -1.0490602 -5.0833141 0.9418085 3.6177407 + 7 8 9 10 11 12 + 1 2.1279821 0.3101328 -0.4973882 -0.1501171 0.8712489 2.2059162 + 2 0.9387479 0.8186929 2.0808011 0.0017576 -0.4878766 -0.4477260 + 3 0.3331294 -2.1023903 0.7454640 2.4830086 -2.0842963 0.7117710 + 13 14 15 16 17 + 1 -0.0502769 0.3006283 -0.7174486 -0.0862272 -2.3139226 + 2 -2.2170025 0.0370456 0.6551682 2.1170811 0.2551745 + 3 0.4328751 -2.4512185 2.1091338 -0.7323379 -0.5464715 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6574314 1.6657829 5.7427139 -1.3935183 -5.7467711 -5.9261664 + 2 6.6895994 0.4896164 -5.3018821 2.5643353 5.3870276 -13.5805604 + 3 -1.1540866 3.8282443 -1.0490602 -5.0833141 0.9418085 3.6177407 + 7 8 9 10 11 12 + 1 2.1279821 0.3101328 -0.4973882 -0.1501171 0.8712489 2.2059162 + 2 0.9387479 0.8186929 2.0808011 0.0017576 -0.4878766 -0.4477260 + 3 0.3331294 -2.1023903 0.7454640 2.4830086 -2.0842963 0.7117710 + 13 14 15 16 17 + 1 -0.0502769 0.3006283 -0.7174486 -0.0862272 -2.3139226 + 2 -2.2170025 0.0370456 0.6551682 2.1170811 0.2551745 + 3 0.4328751 -2.4512185 2.1091338 -0.7323379 -0.5464715 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4934369 -6.3944951 -8.5888959 4.2658597 9.5613776 12.0357086 + 2 -8.9219588 -2.0353904 6.9392531 -8.3937122 -7.2732447 28.5943098 + 3 0.9827285 -5.7052155 2.2006187 9.8026982 -1.3823335 -8.6267109 + 7 8 9 10 11 12 + 1 -6.3858416 -0.1851331 2.4737931 1.6127385 -2.0102867 -6.3755445 + 2 -2.2646872 -1.9166997 -5.7926538 0.3415425 1.0920348 1.0144393 + 3 -1.0070252 6.2052084 -2.0892136 -7.7959578 6.1954296 -2.1464995 + 13 14 15 16 17 + 1 1.1839548 -1.9978949 1.2305798 -0.7882670 6.8557836 + 2 6.5044696 0.1240006 -1.6737309 -6.1351160 -0.2028560 + 3 -1.3033551 7.1669135 -6.4232085 2.0681611 1.8577616 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0786192 0.1143909 -0.2132734 0.0401068 0.1443365 -0.2045474 + 2 -0.3338079 0.0802281 0.2563148 0.7024993 -0.2209041 -0.9312091 + 3 0.0913867 -0.1149157 -0.0062389 -0.1994621 -0.0269416 0.4426774 + 7 8 9 10 11 12 + 1 0.4843519 -0.0519387 -0.2729783 -0.1604895 0.0654366 0.4532075 + 2 0.0965216 0.0491826 0.3715383 -0.0334565 -0.0063252 -0.0134585 + 3 0.0942613 -0.4616325 0.1753955 0.4729395 -0.4687205 0.1846610 + 13 14 15 16 17 + 1 -0.2052176 0.1991400 0.0024625 0.1718462 -0.4882148 + 2 -0.4409965 0.0058944 0.0524784 0.4208093 -0.0553092 + 3 0.1102508 -0.4434546 0.4804865 -0.1708594 -0.1598333 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9020052 4.6390604 3.0193499 -2.9181301 -3.9295052 -5.9324028 + 2 2.5060874 1.4788015 -1.8460185 5.2199531 2.0592177 -14.2045797 + 3 0.0979984 1.9639614 -1.1471962 -4.5379931 0.4609269 4.6279053 + 7 8 9 10 11 12 + 1 3.8572019 -0.0816390 -1.7501034 -1.3322664 1.0859946 3.7957771 + 2 1.2465747 1.0589092 3.4051853 -0.3164875 -0.6005710 -0.5562861 + 3 0.5956678 -3.7213811 1.1981277 4.9289157 -3.7235309 1.2819744 + 13 14 15 16 17 + 1 -0.9632703 1.5322578 -0.5160513 0.7310614 -4.1393400 + 2 -3.9239427 -0.1678073 0.9767114 3.6705150 -0.0062624 + 3 0.7790803 -4.3491827 3.9179778 -1.1938667 -1.1793851 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9020052 4.6390604 3.0193499 -2.9181301 -3.9295052 -5.9324028 + 2 2.5060874 1.4788015 -1.8460185 5.2199531 2.0592177 -14.2045797 + 3 0.0979984 1.9639614 -1.1471962 -4.5379931 0.4609269 4.6279053 + 7 8 9 10 11 12 + 1 3.8572019 -0.0816390 -1.7501034 -1.3322664 1.0859946 3.7957771 + 2 1.2465747 1.0589092 3.4051853 -0.3164875 -0.6005710 -0.5562861 + 3 0.5956678 -3.7213811 1.1981277 4.9289157 -3.7235309 1.2819744 + 13 14 15 16 17 + 1 -0.9632703 1.5322578 -0.5160513 0.7310614 -4.1393400 + 2 -3.9239427 -0.1678073 0.9767114 3.6705150 -0.0062624 + 3 0.7790803 -4.3491827 3.9179778 -1.1938667 -1.1793851 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124497 -0.0248280 0.0400913 0.0058273 -0.0294782 0.0273780 + 2 0.0610590 -0.0137252 -0.0476657 -0.0931003 0.0479171 0.1220202 + 3 -0.0180062 0.0279861 0.0019002 0.0180610 0.0065278 -0.0615947 + 7 8 9 10 11 12 + 1 -0.0837185 0.0085908 0.0468791 0.0301232 -0.0124117 -0.0793746 + 2 -0.0172626 -0.0101670 -0.0651572 0.0066515 0.0027266 0.0030188 + 3 -0.0160442 0.0802086 -0.0299038 -0.0888904 0.0811239 -0.0319244 + 13 14 15 16 17 + 1 0.0348288 -0.0341347 0.0004621 -0.0283839 0.0856991 + 2 0.0774408 0.0008953 -0.0106287 -0.0732906 0.0092680 + 3 -0.0188506 0.0769360 -0.0843809 0.0289172 0.0279345 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001698 -0.0000889 -0.0000141 0.0001454 -0.0000404 -0.0000299 + 2 0.0009791 -0.0004696 0.0000016 -0.0000248 0.0000136 -0.0000191 + 3 0.0000209 0.0000605 0.0000237 -0.0000102 -0.0000119 0.0000178 + 7 8 9 10 11 12 + 1 -0.0000242 0.0000128 0.0002024 -0.0000112 -0.0000184 -0.0000182 + 2 -0.0001056 -0.0000820 -0.0002863 0.0000076 -0.0000114 -0.0000125 + 3 -0.0000110 0.0000130 -0.0001302 0.0000155 0.0000058 -0.0000174 + 13 14 15 16 17 + 1 0.0000188 -0.0000034 0.0000044 0.0000294 0.0000053 + 2 -0.0000313 0.0000286 -0.0000016 -0.0000011 0.0000149 + 3 0.0000005 -0.0000063 0.0000088 0.0000143 0.0000062 + Max gradient component = 9.791E-04 + RMS gradient = 1.663E-04 + Gradient time: CPU 122.37 s wall 122.43 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4512076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4700118730 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9072 shell pairs + There are 47008 function pairs ( 56544 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1867762056 3.35E-05 + 2 -272.1857886996 4.09E-06 + 3 -272.1857889010 2.95E-06 + 4 -272.1857889877 1.08E-06 + 5 -272.1857889980 3.45E-07 + 6 -272.1857889995 9.43E-08 + 7 -272.1857890000 2.08E-08 + 8 -272.1857890003 9.62E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 920.41 s wall 929.38 s + SCF energy in the final basis set = -272.1857890003 + Total energy in the final basis set = -272.1857890003 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.508 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.357 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.595 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.414 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.178 4.190 4.210 4.243 4.258 4.279 4.289 4.307 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.511 4.545 4.551 4.561 4.602 4.617 4.665 4.783 + 4.811 5.008 5.055 5.105 5.163 5.236 5.290 5.368 + 5.394 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.636 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.268 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.346 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.607 1.624 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.353 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.390 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.595 4.602 4.636 4.662 4.708 + 4.866 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.608 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.165 24.285 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679629 -0.028743 + 2 C -0.194359 0.649825 + 3 C -0.601568 -0.026633 + 4 C -0.048061 -0.067746 + 5 C -0.619259 0.004093 + 6 O -0.299246 0.368017 + 7 H 0.208307 0.041514 + 8 H 0.247040 0.012886 + 9 H 0.215392 0.002962 + 10 H 0.287713 -0.036734 + 11 H 0.196362 0.006743 + 12 H 0.197017 0.028583 + 13 H 0.226179 0.005732 + 14 H 0.230103 0.027273 + 15 H 0.227915 0.005102 + 16 H 0.195944 0.000956 + 17 H 0.210150 0.006169 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9552 Y -2.8574 Z 0.4035 + Tot 3.4857 + Quadrupole Moments (Debye-Ang) + XX -39.5965 XY -3.9903 YY -43.8456 + XZ 1.1485 YZ 0.6633 ZZ -39.0441 + Octopole Moments (Debye-Ang^2) + XXX 1.6580 XXY -4.1222 XYY -6.1006 + YYY -2.9809 XXZ 0.8139 XYZ 1.2776 + YYZ -0.0508 XZZ 1.0522 YZZ 1.0565 + ZZZ -0.6208 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5500 XXXY -0.4967 XXYY -157.6222 + XYYY -4.3657 YYYY -354.3742 XXXZ 9.4904 + XXYZ 1.7311 XYYZ 1.6389 YYYZ -0.8712 + XXZZ -107.0306 XYZZ 0.4816 YYZZ -74.8722 + XZZZ -2.9718 YZZZ 0.8000 ZZZZ -90.8091 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6532139 1.6700050 5.7421606 -1.3922941 -5.7464363 -5.9254447 + 2 6.6817003 0.4982129 -5.2995729 2.5644261 5.3864134 -13.5802208 + 3 -1.1506299 3.8227339 -1.0490951 -5.0831668 0.9417894 3.6176804 + 7 8 9 10 11 12 + 1 2.1292135 0.3101006 -0.5004294 -0.1499258 0.8711672 2.2057481 + 2 0.9364611 0.8161866 2.0824281 0.0018212 -0.4876460 -0.4475607 + 3 0.3334009 -2.1027508 0.7477867 2.4825957 -2.0841294 0.7117150 + 13 14 15 16 17 + 1 -0.0502709 0.3008099 -0.7174151 -0.0863018 -2.3139007 + 2 -2.2168458 0.0370580 0.6550842 2.1169232 0.2551309 + 3 0.4328552 -2.4510895 2.1091199 -0.7323450 -0.5464706 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6532139 1.6700050 5.7421606 -1.3922941 -5.7464363 -5.9254447 + 2 6.6817003 0.4982129 -5.2995729 2.5644261 5.3864134 -13.5802208 + 3 -1.1506299 3.8227339 -1.0490951 -5.0831668 0.9417894 3.6176804 + 7 8 9 10 11 12 + 1 2.1292135 0.3101006 -0.5004294 -0.1499258 0.8711672 2.2057481 + 2 0.9364611 0.8161866 2.0824281 0.0018212 -0.4876460 -0.4475607 + 3 0.3334009 -2.1027508 0.7477867 2.4825957 -2.0841294 0.7117150 + 13 14 15 16 17 + 1 -0.0502709 0.3008099 -0.7174151 -0.0863018 -2.3139007 + 2 -2.2168458 0.0370580 0.6550842 2.1169232 0.2551309 + 3 0.4328552 -2.4510895 2.1091199 -0.7323450 -0.5464706 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4866604 -6.4048977 -8.5871114 4.2637888 9.5618581 12.0339399 + 2 -8.9463364 -2.0369986 6.9370150 -8.3936287 -7.2711403 28.5929831 + 3 0.9775485 -5.6949483 2.1999599 9.8015402 -1.3825123 -8.6265236 + 7 8 9 10 11 12 + 1 -6.3884498 -0.1869644 2.4837156 1.6120378 -2.0099145 -6.3747839 + 2 -2.2520671 -1.9030157 -5.7917953 0.3422383 1.0916803 1.0139967 + 3 -1.0066049 6.2063181 -2.0955911 -7.7937778 6.1950881 -2.1465912 + 13 14 15 16 17 + 1 1.1837521 -1.9983709 1.2301846 -0.7879829 6.8558588 + 2 6.5045329 0.1238260 -1.6738370 -6.1348060 -0.2026471 + 3 -1.3033501 7.1668810 -6.4229435 2.0678832 1.8576237 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0783671 0.1146641 -0.2133098 0.0401183 0.1442214 -0.2045250 + 2 -0.3307956 0.0793514 0.2561559 0.7025355 -0.2209743 -0.9311628 + 3 0.0909722 -0.1149228 -0.0062417 -0.1994506 -0.0269028 0.4426769 + 7 8 9 10 11 12 + 1 0.4847147 -0.0518327 -0.2738953 -0.1604579 0.0654236 0.4531957 + 2 0.0955302 0.0481475 0.3716412 -0.0335322 -0.0063230 -0.0134477 + 3 0.0942745 -0.4617613 0.1759812 0.4728283 -0.4687223 0.1846786 + 13 14 15 16 17 + 1 -0.2052021 0.1991453 0.0024889 0.1718495 -0.4882315 + 2 -0.4410172 0.0059033 0.0524941 0.4208111 -0.0553176 + 3 0.1102518 -0.4434568 0.4804607 -0.1708393 -0.1598266 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8993595 4.6451490 3.0181762 -2.9172660 -3.9302206 -5.9313743 + 2 2.5339431 1.4733733 -1.8458570 5.2197660 2.0577856 -14.2036404 + 3 0.1000091 1.9589525 -1.1465174 -4.5369794 0.4610900 4.6277825 + 7 8 9 10 11 12 + 1 3.8583954 -0.0798727 -1.7566414 -1.3317822 1.0857176 3.7951953 + 2 1.2372152 1.0487320 3.4033009 -0.3171836 -0.6004544 -0.5560224 + 3 0.5949923 -3.7220498 1.2020091 4.9272495 -3.7233593 1.2821069 + 13 14 15 16 17 + 1 -0.9630960 1.5325481 -0.5157114 0.7308468 -4.1394233 + 2 -3.9241388 -0.1676509 0.9768886 3.6703618 -0.0064189 + 3 0.7790997 -4.3492827 3.9177491 -1.1935993 -1.1792528 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8993595 4.6451490 3.0181762 -2.9172660 -3.9302206 -5.9313743 + 2 2.5339431 1.4733733 -1.8458570 5.2197660 2.0577856 -14.2036404 + 3 0.1000091 1.9589525 -1.1465174 -4.5369794 0.4610900 4.6277825 + 7 8 9 10 11 12 + 1 3.8583954 -0.0798727 -1.7566414 -1.3317822 1.0857176 3.7951953 + 2 1.2372152 1.0487320 3.4033009 -0.3171836 -0.6004544 -0.5560224 + 3 0.5949923 -3.7220498 1.2020091 4.9272495 -3.7233593 1.2821069 + 13 14 15 16 17 + 1 -0.9630960 1.5325481 -0.5157114 0.7308468 -4.1394233 + 2 -3.9241388 -0.1676509 0.9768886 3.6703618 -0.0064189 + 3 0.7790997 -4.3492827 3.9177491 -1.1935993 -1.1792528 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124249 -0.0249210 0.0401032 0.0058285 -0.0294630 0.0273742 + 2 0.0605458 -0.0136555 -0.0476384 -0.0930993 0.0479272 0.1220113 + 3 -0.0179763 0.0280526 0.0018913 0.0180498 0.0065241 -0.0615940 + 7 8 9 10 11 12 + 1 -0.0837724 0.0085655 0.0470577 0.0301187 -0.0124085 -0.0793705 + 2 -0.0170614 -0.0099545 -0.0651661 0.0066619 0.0027255 0.0030157 + 3 -0.0160405 0.0802289 -0.0300181 -0.0888731 0.0811265 -0.0319276 + 13 14 15 16 17 + 1 0.0348258 -0.0341385 0.0004572 -0.0283828 0.0857011 + 2 0.0774472 0.0008928 -0.0106324 -0.0732901 0.0092701 + 3 -0.0188512 0.0769396 -0.0843776 0.0289129 0.0279328 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000292 -0.0000006 0.0000187 0.0001756 -0.0000403 -0.0000298 + 2 -0.0009427 0.0002835 0.0001025 -0.0000004 0.0000116 -0.0000295 + 3 -0.0000763 -0.0001321 -0.0000031 -0.0000068 -0.0000116 0.0000221 + 7 8 9 10 11 12 + 1 0.0001014 -0.0000037 -0.0001929 -0.0000095 -0.0000147 -0.0000152 + 2 0.0000780 0.0000960 0.0004087 0.0000055 -0.0000176 -0.0000184 + 3 0.0000223 -0.0000150 0.0001678 0.0000225 0.0000037 -0.0000184 + 13 14 15 16 17 + 1 0.0000088 -0.0000062 0.0000042 0.0000288 0.0000044 + 2 -0.0000216 0.0000292 -0.0000025 0.0000001 0.0000175 + 3 0.0000054 -0.0000084 0.0000087 0.0000125 0.0000066 + Max gradient component = 9.427E-04 + RMS gradient = 1.598E-04 + Gradient time: CPU 122.80 s wall 122.76 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0970727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4804617358 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1854280995 2.01E-05 + 2 -272.1857888387 2.83E-06 + 3 -272.1857889527 1.46E-06 + 4 -272.1857889779 3.88E-07 + 5 -272.1857889790 2.08E-07 + 6 -272.1857889793 6.88E-08 + 7 -272.1857889794 1.54E-08 + 8 -272.1857889795 4.46E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 920.37 s wall 929.43 s + SCF energy in the final basis set = -272.1857889795 + Total energy in the final basis set = -272.1857889795 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.410 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.342 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.797 3.823 3.848 + 3.875 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.037 4.056 4.083 4.120 4.126 4.149 4.156 + 4.178 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.339 4.379 4.389 4.396 4.421 4.433 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.620 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.394 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.545 1.552 1.561 + 1.579 1.587 1.608 1.624 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.341 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.738 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.321 + 4.346 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.597 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.569 5.595 5.607 + 5.628 5.642 5.659 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680516 -0.028770 + 2 C -0.193764 0.649791 + 3 C -0.601573 -0.026650 + 4 C -0.048171 -0.067740 + 5 C -0.619124 0.004097 + 6 O -0.299259 0.368011 + 7 H 0.208264 0.041663 + 8 H 0.247605 0.012841 + 9 H 0.215054 0.002981 + 10 H 0.287837 -0.036757 + 11 H 0.196333 0.006736 + 12 H 0.197039 0.028587 + 13 H 0.226160 0.005739 + 14 H 0.230064 0.027250 + 15 H 0.227885 0.005099 + 16 H 0.196000 0.000960 + 17 H 0.210166 0.006165 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9551 Y -2.8578 Z 0.4039 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.5988 XY -3.9883 YY -43.8475 + XZ 1.1483 YZ 0.6609 ZZ -39.0413 + Octopole Moments (Debye-Ang^2) + XXX 1.6660 XXY -4.1292 XYY -6.1028 + YYY -2.9939 XXZ 0.8087 XYZ 1.2789 + YYZ -0.0499 XZZ 1.0495 YZZ 1.0485 + ZZZ -0.6330 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5870 XXXY -0.4780 XXYY -157.6063 + XYYY -4.3342 YYYY -354.3209 XXXZ 9.5113 + XXYZ 1.7374 XYYZ 1.6404 YYYZ -0.8669 + XXZZ -107.0280 XYZZ 0.4929 YYZZ -74.8514 + XZZZ -2.9569 YZZZ 0.8085 ZZZZ -90.8002 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6547364 1.6686961 5.7424342 -1.3930015 -5.7465480 -5.9257790 + 2 6.6839153 0.4966739 -5.3007091 2.5643070 5.3867300 -13.5803603 + 3 -1.1553302 3.8274172 -1.0484786 -5.0828260 0.9421316 3.6179518 + 7 8 9 10 11 12 + 1 2.1278308 0.3097810 -0.4980638 -0.1499156 0.8712255 2.2058164 + 2 0.9374693 0.8176206 2.0804534 0.0019957 -0.4878447 -0.4476153 + 3 0.3343477 -2.1050606 0.7472593 2.4827282 -2.0841687 0.7118052 + 13 14 15 16 17 + 1 -0.0502736 0.3006491 -0.7173856 -0.0862879 -2.3139145 + 2 -2.2169141 0.0369873 0.6551332 2.1170057 0.2551523 + 3 0.4329039 -2.4511264 2.1091523 -0.7322591 -0.5464476 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6547364 1.6686961 5.7424342 -1.3930015 -5.7465480 -5.9257790 + 2 6.6839153 0.4966739 -5.3007091 2.5643070 5.3867300 -13.5803603 + 3 -1.1553302 3.8274172 -1.0484786 -5.0828260 0.9421316 3.6179518 + 7 8 9 10 11 12 + 1 2.1278308 0.3097810 -0.4980638 -0.1499156 0.8712255 2.2058164 + 2 0.9374693 0.8176206 2.0804534 0.0019957 -0.4878447 -0.4476153 + 3 0.3343477 -2.1050606 0.7472593 2.4827282 -2.0841687 0.7118052 + 13 14 15 16 17 + 1 -0.0502736 0.3006491 -0.7173856 -0.0862879 -2.3139145 + 2 -2.2169141 0.0369873 0.6551332 2.1170057 0.2551523 + 3 0.4329039 -2.4511264 2.1091523 -0.7322591 -0.5464476 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4905401 -6.4006606 -8.5874950 4.2654052 9.5609425 12.0346736 + 2 -8.9319390 -2.0429703 6.9380967 -8.3937683 -7.2715858 28.5934126 + 3 1.0004154 -5.7099822 2.1995925 9.8017916 -1.3837901 -8.6269962 + 7 8 9 10 11 12 + 1 -6.3843046 -0.1843086 2.4750674 1.6126384 -2.0101948 -6.3752466 + 2 -2.2582224 -1.9107968 -5.7884476 0.3431951 1.0919443 1.0142488 + 3 -1.0132032 6.2107327 -2.0984068 -7.7949105 6.1951351 -2.1467936 + 13 14 15 16 17 + 1 1.1838778 -1.9978683 1.2303834 -0.7881719 6.8558021 + 2 6.5042077 0.1241870 -1.6739186 -6.1348455 -0.2027977 + 3 -1.3033026 7.1669217 -6.4229378 2.0680805 1.8576535 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0783870 0.1145127 -0.2133207 0.0400704 0.1443370 -0.2045271 + 2 -0.3320676 0.0799278 0.2562327 0.7025183 -0.2209695 -0.9311683 + 3 0.0902919 -0.1144552 -0.0062683 -0.1994829 -0.0268771 0.4426678 + 7 8 9 10 11 12 + 1 0.4843233 -0.0520315 -0.2731326 -0.1605154 0.0654353 0.4532041 + 2 0.0960116 0.0487422 0.3712672 -0.0336020 -0.0063245 -0.0134622 + 3 0.0947723 -0.4622009 0.1761220 0.4729342 -0.4687201 0.1846760 + 13 14 15 16 17 + 1 -0.2052073 0.1991410 0.0024697 0.1718453 -0.4882172 + 2 -0.4409792 0.0058945 0.0524931 0.4207952 -0.0553094 + 3 0.1102415 -0.4434690 0.4804581 -0.1708611 -0.1598292 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9016562 4.6423229 3.0182744 -2.9181432 -3.9292950 -5.9317737 + 2 2.5193742 1.4801067 -1.8459326 5.2200349 2.0579069 -14.2039262 + 3 0.0834051 1.9688751 -1.1467268 -4.5375515 0.4620054 4.6279914 + 7 8 9 10 11 12 + 1 3.8557862 -0.0820896 -1.7506585 -1.3323264 1.0859275 3.7955842 + 2 1.2418664 1.0545317 3.4017380 -0.3182109 -0.6005160 -0.5562063 + 3 0.6001339 -3.7243383 1.2049177 4.9281469 -3.7233639 1.2822222 + 13 14 15 16 17 + 1 -0.9632077 1.5322052 -0.5159234 0.7310265 -4.1393657 + 2 -3.9237861 -0.1679378 0.9769230 3.6703317 -0.0062978 + 3 0.7790098 -4.3492730 3.9177129 -1.1938634 -1.1793035 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9016562 4.6423229 3.0182744 -2.9181432 -3.9292950 -5.9317737 + 2 2.5193742 1.4801067 -1.8459326 5.2200349 2.0579069 -14.2039262 + 3 0.0834051 1.9688751 -1.1467268 -4.5375515 0.4620054 4.6279914 + 7 8 9 10 11 12 + 1 3.8557862 -0.0820896 -1.7506585 -1.3323264 1.0859275 3.7955842 + 2 1.2418664 1.0545317 3.4017380 -0.3182109 -0.6005160 -0.5562063 + 3 0.6001339 -3.7243383 1.2049177 4.9281469 -3.7233639 1.2822222 + 13 14 15 16 17 + 1 -0.9632077 1.5322052 -0.5159234 0.7310265 -4.1393657 + 2 -3.9237861 -0.1679378 0.9769230 3.6703317 -0.0062978 + 3 0.7790098 -4.3492730 3.9177129 -1.1938634 -1.1793035 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124167 -0.0248796 0.0401037 0.0058336 -0.0294786 0.0273748 + 2 0.0607833 -0.0137510 -0.0476520 -0.0931030 0.0479312 0.1220132 + 3 -0.0178088 0.0279207 0.0019039 0.0180630 0.0065162 -0.0615928 + 7 8 9 10 11 12 + 1 -0.0836972 0.0086087 0.0469053 0.0301282 -0.0124108 -0.0793740 + 2 -0.0171592 -0.0100734 -0.0650963 0.0066800 0.0027254 0.0030186 + 3 -0.0161438 0.0803175 -0.0300495 -0.0888862 0.0811240 -0.0319280 + 13 14 15 16 17 + 1 0.0348277 -0.0341347 0.0004605 -0.0283838 0.0856996 + 2 0.0774396 0.0008960 -0.0106322 -0.0732884 0.0092683 + 3 -0.0188494 0.0769383 -0.0843768 0.0289181 0.0279336 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001178 -0.0000085 -0.0000033 0.0001645 -0.0000420 -0.0000314 + 2 0.0000662 -0.0000129 0.0000357 -0.0000111 0.0000127 -0.0000290 + 3 0.0009733 -0.0002244 0.0000227 -0.0000059 -0.0000141 0.0000219 + 7 8 9 10 11 12 + 1 -0.0000616 -0.0000399 0.0001178 0.0000092 -0.0000174 -0.0000158 + 2 -0.0000342 0.0000242 -0.0000854 0.0000578 -0.0000154 -0.0000164 + 3 -0.0000930 -0.0005495 -0.0001573 0.0000126 0.0000065 -0.0000181 + 13 14 15 16 17 + 1 0.0000169 -0.0000077 0.0000045 0.0000282 0.0000043 + 2 -0.0000320 0.0000270 -0.0000016 -0.0000012 0.0000156 + 3 0.0000032 -0.0000083 0.0000087 0.0000149 0.0000068 + Max gradient component = 9.733E-04 + RMS gradient = 1.670E-04 + Gradient time: CPU 122.57 s wall 122.51 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0950727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4848169864 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1855343019 2.76E-05 + 2 -272.1857886006 3.89E-06 + 3 -272.1857888250 2.08E-06 + 4 -272.1857888738 8.09E-07 + 5 -272.1857888795 2.94E-07 + 6 -272.1857888806 7.78E-08 + 7 -272.1857888805 2.39E-08 + 8 -272.1857888806 8.61E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 921.90 s wall 927.00 s + SCF energy in the final basis set = -272.1857888806 + Total energy in the final basis set = -272.1857888806 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.421 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.337 4.379 4.389 4.396 4.420 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.467 5.517 5.564 5.593 5.605 5.620 + 5.635 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.528 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.527 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.353 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.538 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.520 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.513 5.536 5.567 5.595 5.608 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679745 -0.028890 + 2 C -0.194592 0.649690 + 3 C -0.601553 -0.026610 + 4 C -0.048046 -0.067801 + 5 C -0.619178 0.004113 + 6 O -0.299231 0.367995 + 7 H 0.208495 0.041691 + 8 H 0.246874 0.013026 + 9 H 0.215485 0.002977 + 10 H 0.287750 -0.036748 + 11 H 0.196388 0.006750 + 12 H 0.197024 0.028570 + 13 H 0.226162 0.005721 + 14 H 0.230152 0.027288 + 15 H 0.227922 0.005102 + 16 H 0.195936 0.000958 + 17 H 0.210158 0.006165 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9550 Y -2.8577 Z 0.4035 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5954 XY -3.9888 YY -43.8433 + XZ 1.1487 YZ 0.6627 ZZ -39.0470 + Octopole Moments (Debye-Ang^2) + XXX 1.6586 XXY -4.1305 XYY -6.1060 + YYY -3.0022 XXZ 0.8191 XYZ 1.2788 + YYZ -0.0429 XZZ 1.0559 YZZ 1.0558 + ZZZ -0.6101 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5413 XXXY -0.4703 XXYY -157.5922 + XYYY -4.3289 YYYY -354.2632 XXXZ 9.4698 + XXYZ 1.7204 XYYZ 1.6284 YYYZ -0.9023 + XXZZ -107.0351 XYZZ 0.4835 YYZZ -74.8651 + XZZZ -2.9847 YZZZ 0.7816 ZZZZ -90.8181 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6559008 1.6670972 5.7424398 -1.3928102 -5.7466594 -5.9258317 + 2 6.6873720 0.4911634 -5.3007440 2.5644543 5.3867108 -13.5804207 + 3 -1.1493581 3.8235498 -1.0496767 -5.0836548 0.9414663 3.6174692 + 7 8 9 10 11 12 + 1 2.1293651 0.3104508 -0.4997503 -0.1501273 0.8711905 2.2058478 + 2 0.9377409 0.8172601 2.0827761 0.0015828 -0.4876778 -0.4476714 + 3 0.3321812 -2.1000906 0.7459858 2.4828759 -2.0842568 0.7116807 + 13 14 15 16 17 + 1 -0.0502741 0.3007892 -0.7174781 -0.0862411 -2.3139088 + 2 -2.2169340 0.0371162 0.6551193 2.1169987 0.2551532 + 3 0.4328263 -2.4511815 2.1091015 -0.7324238 -0.5464945 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6559008 1.6670972 5.7424398 -1.3928102 -5.7466594 -5.9258317 + 2 6.6873720 0.4911634 -5.3007440 2.5644543 5.3867108 -13.5804207 + 3 -1.1493581 3.8235498 -1.0496767 -5.0836548 0.9414663 3.6174692 + 7 8 9 10 11 12 + 1 2.1293651 0.3104508 -0.4997503 -0.1501273 0.8711905 2.2058478 + 2 0.9377409 0.8172601 2.0827761 0.0015828 -0.4876778 -0.4476714 + 3 0.3321812 -2.1000906 0.7459858 2.4828759 -2.0842568 0.7116807 + 13 14 15 16 17 + 1 -0.0502741 0.3007892 -0.7174781 -0.0862411 -2.3139088 + 2 -2.2169340 0.0371162 0.6551193 2.1169987 0.2551532 + 3 0.4328263 -2.4511815 2.1091015 -0.7324238 -0.5464945 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4895414 -6.3987693 -8.5884960 4.2642627 9.5622802 12.0349675 + 2 -8.9363222 -2.0294349 6.9381610 -8.3935426 -7.2727940 28.5938547 + 3 0.9598389 -5.6901760 2.2009836 9.8024470 -1.3810642 -8.6262353 + 7 8 9 10 11 12 + 1 -6.3899870 -0.1877814 2.4824343 1.6121406 -2.0100056 -6.3750797 + 2 -2.2585407 -1.9089190 -5.7960062 0.3405902 1.0917704 1.0141848 + 3 -1.0004289 6.2008017 -2.0863906 -7.7948159 6.1953799 -2.1462968 + 13 14 15 16 17 + 1 1.1838296 -1.9983949 1.2303803 -0.7880775 6.8558376 + 2 6.5047932 0.1236337 -1.6736487 -6.1350760 -0.2027036 + 3 -1.3034020 7.1668745 -6.4232122 2.0679630 1.8577333 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0786001 0.1145446 -0.2132637 0.0401533 0.1442215 -0.2045447 + 2 -0.3325375 0.0796515 0.2562385 0.7025145 -0.2209092 -0.9312017 + 3 0.0920670 -0.1153825 -0.0062122 -0.1994298 -0.0269667 0.4426862 + 7 8 9 10 11 12 + 1 0.4847430 -0.0517402 -0.2737403 -0.1604321 0.0654248 0.4531990 + 2 0.0960411 0.0485881 0.3719128 -0.0333870 -0.0063236 -0.0134438 + 3 0.0937632 -0.4611925 0.1752539 0.4728329 -0.4687224 0.1846635 + 13 14 15 16 17 + 1 -0.2052125 0.1991441 0.0024817 0.1718504 -0.4882288 + 2 -0.4410343 0.0059036 0.0524794 0.4208252 -0.0553175 + 3 0.1102611 -0.4434423 0.4804889 -0.1708376 -0.1598307 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8997002 4.6419165 3.0192369 -2.9172711 -3.9304186 -5.9319969 + 2 2.5206346 1.4720780 -1.8459347 5.2196568 2.0590915 -14.2042706 + 3 0.1146037 1.9540424 -1.1469842 -4.5374212 0.4600195 4.6276940 + 7 8 9 10 11 12 + 1 3.8598114 -0.0794282 -1.7560824 -1.3317247 1.0857840 3.7953863 + 2 1.2419305 1.0531090 3.4067512 -0.3154641 -0.6005092 -0.5561000 + 3 0.5905293 -3.7190952 1.1952167 4.9280098 -3.7235240 1.2818588 + 13 14 15 16 17 + 1 -0.9631591 1.5325983 -0.5158385 0.7308812 -4.1393952 + 2 -3.9242941 -0.1675148 0.9766765 3.6705447 -0.0063852 + 3 0.7791697 -4.3491943 3.9180124 -1.1936017 -1.1793358 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8997002 4.6419165 3.0192369 -2.9172711 -3.9304186 -5.9319969 + 2 2.5206346 1.4720780 -1.8459347 5.2196568 2.0590915 -14.2042706 + 3 0.1146037 1.9540424 -1.1469842 -4.5374212 0.4600195 4.6276940 + 7 8 9 10 11 12 + 1 3.8598114 -0.0794282 -1.7560824 -1.3317247 1.0857840 3.7953863 + 2 1.2419305 1.0531090 3.4067512 -0.3154641 -0.6005092 -0.5561000 + 3 0.5905293 -3.7190952 1.1952167 4.9280098 -3.7235240 1.2818588 + 13 14 15 16 17 + 1 -0.9631591 1.5325983 -0.5158385 0.7308812 -4.1393952 + 2 -3.9242941 -0.1675148 0.9766765 3.6705447 -0.0063852 + 3 0.7791697 -4.3491943 3.9180124 -1.1936017 -1.1793358 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124579 -0.0248700 0.0400910 0.0058225 -0.0294627 0.0273774 + 2 0.0608222 -0.0136300 -0.0476521 -0.0930961 0.0479131 0.1220180 + 3 -0.0181742 0.0281180 0.0018876 0.0180478 0.0065356 -0.0615958 + 7 8 9 10 11 12 + 1 -0.0837937 0.0085478 0.0470315 0.0301138 -0.0124094 -0.0793710 + 2 -0.0171650 -0.0100480 -0.0652271 0.0066334 0.0027267 0.0030158 + 3 -0.0159410 0.0801203 -0.0298722 -0.0888772 0.0811263 -0.0319241 + 13 14 15 16 17 + 1 0.0348269 -0.0341384 0.0004588 -0.0283829 0.0857006 + 2 0.0774484 0.0008921 -0.0106289 -0.0732923 0.0092699 + 3 -0.0188524 0.0769373 -0.0843817 0.0289120 0.0279337 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000825 -0.0000810 0.0000080 0.0001572 -0.0000390 -0.0000285 + 2 -0.0000310 -0.0001719 0.0000687 -0.0000132 0.0000123 -0.0000203 + 3 -0.0010226 0.0001516 -0.0000020 -0.0000110 -0.0000096 0.0000183 + 7 8 9 10 11 12 + 1 0.0001388 0.0000488 -0.0001072 -0.0000297 -0.0000156 -0.0000176 + 2 0.0000067 -0.0000099 0.0002069 -0.0000447 -0.0000136 -0.0000146 + 3 0.0001040 0.0005438 0.0001937 0.0000255 0.0000031 -0.0000177 + 13 14 15 16 17 + 1 0.0000107 -0.0000017 0.0000041 0.0000301 0.0000053 + 2 -0.0000208 0.0000308 -0.0000025 0.0000002 0.0000168 + 3 0.0000027 -0.0000062 0.0000088 0.0000119 0.0000060 + Max gradient component = 1.023E-03 + RMS gradient = 1.757E-04 + Gradient time: CPU 121.62 s wall 121.77 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8721960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4857933854 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1863382681 1.98E-05 + 2 -272.1857894054 2.51E-06 + 3 -272.1857895021 2.06E-06 + 4 -272.1857895491 6.87E-07 + 5 -272.1857895582 3.34E-07 + 6 -272.1857895625 1.41E-07 + 7 -272.1857895646 7.17E-08 + 8 -272.1857895652 3.08E-08 + 9 -272.1857895651 1.02E-08 + 10 -272.1857895653 3.84E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1141.10 s wall 1149.64 s + SCF energy in the final basis set = -272.1857895653 + Total energy in the final basis set = -272.1857895653 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.482 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.797 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.988 + 4.015 4.036 4.055 4.082 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.561 4.602 4.617 4.665 4.784 + 4.811 5.008 5.055 5.105 5.163 5.236 5.290 5.368 + 5.394 5.415 5.467 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.160 24.268 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.218 0.221 0.223 0.250 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.807 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.341 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.538 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.741 3.780 3.792 3.821 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.707 + 4.866 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.627 5.642 5.660 5.684 6.169 6.368 6.891 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.164 24.285 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679954 -0.028681 + 2 C -0.194824 0.648858 + 3 C -0.601455 -0.026538 + 4 C -0.048106 -0.067841 + 5 C -0.619226 0.004126 + 6 O -0.299018 0.368805 + 7 H 0.208397 0.041592 + 8 H 0.247222 0.012887 + 9 H 0.215189 0.002964 + 10 H 0.288004 -0.036637 + 11 H 0.196371 0.006717 + 12 H 0.197052 0.028465 + 13 H 0.226106 0.005704 + 14 H 0.230211 0.027351 + 15 H 0.227885 0.005097 + 16 H 0.195997 0.000955 + 17 H 0.210150 0.006176 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9544 Y -2.8569 Z 0.4033 + Tot 3.4849 + Quadrupole Moments (Debye-Ang) + XX -39.5969 XY -3.9854 YY -43.8462 + XZ 1.1486 YZ 0.6616 ZZ -39.0433 + Octopole Moments (Debye-Ang^2) + XXX 1.6409 XXY -4.1287 XYY -6.1074 + YYY -2.9958 XXZ 0.8142 XYZ 1.2793 + YYZ -0.0463 XZZ 1.0465 YZZ 1.0523 + ZZZ -0.6239 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.4983 XXXY -0.4581 XXYY -157.5794 + XYYY -4.3168 YYYY -354.3106 XXXZ 9.4948 + XXYZ 1.7289 XYYZ 1.6369 YYYZ -0.8857 + XXZZ -107.0207 XYZZ 0.4910 YYZZ -74.8580 + XZZZ -2.9609 YZZZ 0.7944 ZZZZ -90.7994 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6576800 1.6671948 5.7429189 -1.3945750 -5.7473727 -5.9265293 + 2 6.6835324 0.4933401 -5.2970105 2.5637966 5.3871014 -13.5814511 + 3 -1.1515523 3.8235181 -1.0475348 -5.0844215 0.9416436 3.6174967 + 7 8 9 10 11 12 + 1 2.1285326 0.3102744 -0.4987474 -0.1490765 0.8712850 2.2056409 + 2 0.9373527 0.8173951 2.0816584 0.0017379 -0.4876473 -0.4474104 + 3 0.3333112 -2.1025210 0.7466228 2.4839044 -2.0840546 0.7117518 + 13 14 15 16 17 + 1 -0.0501152 0.3007017 -0.7175340 -0.0863125 -2.3139657 + 2 -2.2168534 0.0370178 0.6551829 2.1170888 0.2551687 + 3 0.4328725 -2.4513458 2.1091747 -0.7323792 -0.5464866 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6576800 1.6671948 5.7429189 -1.3945750 -5.7473727 -5.9265293 + 2 6.6835324 0.4933401 -5.2970105 2.5637966 5.3871014 -13.5814511 + 3 -1.1515523 3.8235181 -1.0475348 -5.0844215 0.9416436 3.6174967 + 7 8 9 10 11 12 + 1 2.1285326 0.3102744 -0.4987474 -0.1490765 0.8712850 2.2056409 + 2 0.9373527 0.8173951 2.0816584 0.0017379 -0.4876473 -0.4474104 + 3 0.3333112 -2.1025210 0.7466228 2.4839044 -2.0840546 0.7117518 + 13 14 15 16 17 + 1 -0.0501152 0.3007017 -0.7175340 -0.0863125 -2.3139657 + 2 -2.2168534 0.0370178 0.6551829 2.1170888 0.2551687 + 3 0.4328725 -2.4513458 2.1091747 -0.7323792 -0.5464866 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4986040 -6.3862641 -8.5926349 4.2717457 9.5630034 12.0353555 + 2 -8.9310421 -2.0370238 6.9317987 -8.3873229 -7.2722510 28.5921085 + 3 0.9807685 -5.6984179 2.1977244 9.8033882 -1.3824723 -8.6245900 + 7 8 9 10 11 12 + 1 -6.3877787 -0.1866149 2.4784910 1.6067787 -2.0107257 -6.3759588 + 2 -2.2596406 -1.9095551 -5.7910233 0.3424848 1.0915851 1.0149974 + 3 -1.0061188 6.2058616 -2.0930064 -7.7986205 6.1947247 -2.1458822 + 13 14 15 16 17 + 1 1.1838911 -1.9988370 1.2304972 -0.7880461 6.8557017 + 2 6.5034276 0.1234315 -1.6739995 -6.1354101 -0.2025653 + 3 -1.3036382 7.1673178 -6.4230898 2.0683023 1.8577486 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0780873 0.1135810 -0.2129547 0.0396876 0.1442696 -0.2044893 + 2 -0.3322744 0.0798823 0.2562753 0.7021131 -0.2209788 -0.9309266 + 3 0.0910712 -0.1148731 -0.0062273 -0.1995183 -0.0268923 0.4425577 + 7 8 9 10 11 12 + 1 0.4845550 -0.0518642 -0.2734315 -0.1600227 0.0654627 0.4532450 + 2 0.0961264 0.0486513 0.3715014 -0.0335229 -0.0063180 -0.0135253 + 3 0.0942174 -0.4617190 0.1757258 0.4731374 -0.4686816 0.1846209 + 13 14 15 16 17 + 1 -0.2052183 0.1991499 0.0024787 0.1718424 -0.4882041 + 2 -0.4409288 0.0059269 0.0524943 0.4208321 -0.0553282 + 3 0.1102613 -0.4434485 0.4804661 -0.1708662 -0.1598316 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9064066 4.6305466 3.0224303 -2.9224344 -3.9305091 -5.9317779 + 2 2.5189384 1.4773030 -1.8432088 5.2145936 2.0582060 -14.2018535 + 3 0.0976952 1.9613612 -1.1457631 -4.5375019 0.4611743 4.6261726 + 7 8 9 10 11 12 + 1 3.8584681 -0.0803665 -1.7532659 -1.3278285 1.0863696 3.7964121 + 2 1.2432791 1.0535747 3.4030983 -0.3173587 -0.6003522 -0.5570676 + 3 0.5946507 -3.7218398 1.2006306 4.9307106 -3.7230993 1.2814269 + 13 14 15 16 17 + 1 -0.9633593 1.5331013 -0.5158956 0.7309296 -4.1392270 + 2 -3.9231205 -0.1672409 0.9769524 3.6707811 -0.0065246 + 3 0.7793497 -4.3494840 3.9178343 -1.1939618 -1.1793559 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9064066 4.6305466 3.0224303 -2.9224344 -3.9305091 -5.9317779 + 2 2.5189384 1.4773030 -1.8432088 5.2145936 2.0582060 -14.2018535 + 3 0.0976952 1.9613612 -1.1457631 -4.5375019 0.4611743 4.6261726 + 7 8 9 10 11 12 + 1 3.8584681 -0.0803665 -1.7532659 -1.3278285 1.0863696 3.7964121 + 2 1.2432791 1.0535747 3.4030983 -0.3173587 -0.6003522 -0.5570676 + 3 0.5946507 -3.7218398 1.2006306 4.9307106 -3.7230993 1.2814269 + 13 14 15 16 17 + 1 -0.9633593 1.5331013 -0.5158956 0.7309296 -4.1392270 + 2 -3.9231205 -0.1672409 0.9769524 3.6707811 -0.0065246 + 3 0.7793497 -4.3494840 3.9178343 -1.1939618 -1.1793559 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0123631 -0.0246878 0.0400531 0.0058960 -0.0294704 0.0273690 + 2 0.0608197 -0.0137028 -0.0476940 -0.0930189 0.0479299 0.1219652 + 3 -0.0179732 0.0280468 0.0018806 0.0180496 0.0065204 -0.0615693 + 7 8 9 10 11 12 + 1 -0.0837573 0.0085736 0.0469693 0.0300378 -0.0124179 -0.0793903 + 2 -0.0171882 -0.0100571 -0.0651422 0.0066659 0.0027247 0.0030353 + 3 -0.0160309 0.0802220 -0.0299708 -0.0889397 0.0811215 -0.0319168 + 13 14 15 16 17 + 1 0.0348333 -0.0341447 0.0004596 -0.0283822 0.0856960 + 2 0.0774296 0.0008866 -0.0106324 -0.0732939 0.0092725 + 3 -0.0188553 0.0769400 -0.0843769 0.0289179 0.0279341 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002416 0.0003705 -0.0001873 0.0003200 -0.0000793 -0.0000720 + 2 -0.0000260 -0.0002012 0.0001606 0.0001615 0.0000075 -0.0001574 + 3 0.0000094 -0.0003649 0.0000798 -0.0000038 -0.0000264 0.0000678 + 7 8 9 10 11 12 + 1 0.0000197 0.0000024 0.0000155 -0.0001112 -0.0000264 -0.0000511 + 2 -0.0000705 0.0000088 0.0000926 0.0000070 -0.0000077 0.0000295 + 3 0.0000295 0.0000039 0.0000020 0.0001922 0.0000106 0.0000006 + 13 14 15 16 17 + 1 0.0000316 -0.0000288 0.0000059 0.0000313 0.0000009 + 2 -0.0000455 0.0000220 -0.0000023 -0.0000020 0.0000231 + 3 -0.0000101 -0.0000206 0.0000085 0.0000129 0.0000087 + Max gradient component = 3.705E-04 + RMS gradient = 1.157E-04 + Gradient time: CPU 121.94 s wall 122.13 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8741960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4794896450 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1849535417 2.62E-05 + 2 -272.1857890417 3.16E-06 + 3 -272.1857892241 3.13E-06 + 4 -272.1857893466 6.90E-07 + 5 -272.1857893707 6.19E-07 + 6 -272.1857893870 2.15E-07 + 7 -272.1857893953 1.07E-07 + 8 -272.1857893970 4.32E-08 + 9 -272.1857893972 1.39E-08 + 10 -272.1857893972 5.28E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1139.59 s wall 1149.21 s + SCF energy in the final basis set = -272.1857893972 + Total energy in the final basis set = -272.1857893972 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.807 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.357 2.422 2.427 2.477 + 2.502 2.512 2.536 2.571 2.589 2.596 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.769 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.015 4.037 4.055 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.813 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.969 24.140 24.161 24.270 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.919 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.561 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.809 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.346 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.597 4.602 4.636 4.662 4.709 + 4.867 4.890 5.013 5.089 5.126 5.206 5.269 5.303 + 5.378 5.440 5.504 5.513 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.287 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680309 -0.028983 + 2 C -0.193528 0.650624 + 3 C -0.601671 -0.026723 + 4 C -0.048111 -0.067698 + 5 C -0.619076 0.004084 + 6 O -0.299472 0.367200 + 7 H 0.208362 0.041763 + 8 H 0.247256 0.012980 + 9 H 0.215349 0.002995 + 10 H 0.287582 -0.036868 + 11 H 0.196351 0.006769 + 12 H 0.197010 0.028693 + 13 H 0.226217 0.005755 + 14 H 0.230005 0.027186 + 15 H 0.227922 0.005104 + 16 H 0.195939 0.000963 + 17 H 0.210174 0.006154 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9557 Y -2.8586 Z 0.4041 + Tot 3.4871 + Quadrupole Moments (Debye-Ang) + XX -39.5973 XY -3.9916 YY -43.8445 + XZ 1.1483 YZ 0.6621 ZZ -39.0450 + Octopole Moments (Debye-Ang^2) + XXX 1.6837 XXY -4.1310 XYY -6.1014 + YYY -3.0004 XXZ 0.8137 XYZ 1.2784 + YYZ -0.0465 XZZ 1.0589 YZZ 1.0520 + ZZZ -0.6192 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.6300 XXXY -0.4901 XXYY -157.6190 + XYYY -4.3463 YYYY -354.2735 XXXZ 9.4862 + XXYZ 1.7290 XYYZ 1.6319 YYYZ -0.8835 + XXZZ -107.0423 XYZZ 0.4855 YYZZ -74.8585 + XZZZ -2.9807 YZZZ 0.7956 ZZZZ -90.8189 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6529509 1.6686072 5.7419501 -1.3912387 -5.7458357 -5.9250818 + 2 6.6877544 0.4945020 -5.3044450 2.5649635 5.3863398 -13.5793312 + 3 -1.1531512 3.8274575 -1.0506213 -5.0820613 0.9419541 3.6179242 + 7 8 9 10 11 12 + 1 2.1286657 0.3099586 -0.4990670 -0.1509636 0.8711308 2.2060234 + 2 0.9378581 0.8174848 2.0815713 0.0018408 -0.4878751 -0.4478767 + 3 0.3332197 -2.1026234 0.7466255 2.4816979 -2.0843709 0.7117342 + 13 14 15 16 17 + 1 -0.0504326 0.3007367 -0.7173298 -0.0862166 -2.3138576 + 2 -2.2169945 0.0370857 0.6550696 2.1169157 0.2551368 + 3 0.4328578 -2.4509623 2.1090791 -0.7323038 -0.5464556 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6529509 1.6686072 5.7419501 -1.3912387 -5.7458357 -5.9250818 + 2 6.6877544 0.4945020 -5.3044450 2.5649635 5.3863398 -13.5793312 + 3 -1.1531512 3.8274575 -1.0506213 -5.0820613 0.9419541 3.6179242 + 7 8 9 10 11 12 + 1 2.1286657 0.3099586 -0.4990670 -0.1509636 0.8711308 2.2060234 + 2 0.9378581 0.8174848 2.0815713 0.0018408 -0.4878751 -0.4478767 + 3 0.3332197 -2.1026234 0.7466255 2.4816979 -2.0843709 0.7117342 + 13 14 15 16 17 + 1 -0.0504326 0.3007367 -0.7173298 -0.0862166 -2.3138576 + 2 -2.2169945 0.0370857 0.6550696 2.1169157 0.2551368 + 3 0.4328578 -2.4509623 2.1090791 -0.7323038 -0.5464556 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4814661 -6.4131550 -8.5833502 4.2579034 9.5602305 12.0342878 + 2 -8.9372126 -2.0353853 6.9444639 -8.3999978 -7.2721334 28.5951686 + 3 0.9794806 -5.7017335 2.2028449 9.8008453 -1.3823718 -8.6286400 + 7 8 9 10 11 12 + 1 -6.3865228 -0.1854800 2.4790137 1.6179913 -2.0094739 -6.3743660 + 2 -2.2571217 -1.9101628 -5.7934356 0.3413015 1.0921296 1.0134354 + 3 -1.0075152 6.2056741 -2.0917978 -7.7910973 6.1957911 -2.1472094 + 13 14 15 16 17 + 1 1.1838157 -1.9974279 1.2302655 -0.7882050 6.8559391 + 2 6.5055729 0.1243932 -1.6735665 -6.1345121 -0.2029373 + 3 -1.3030673 7.1664792 -6.4230613 2.0677415 1.8576370 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0789004 0.1154747 -0.2136302 0.0405378 0.1442883 -0.2045828 + 2 -0.3323308 0.0796958 0.2561962 0.7029205 -0.2208996 -0.9314440 + 3 0.0912884 -0.1149653 -0.0062526 -0.1993937 -0.0269523 0.4427962 + 7 8 9 10 11 12 + 1 0.4845126 -0.0519072 -0.2734419 -0.1609243 0.0653973 0.4531581 + 2 0.0959263 0.0486792 0.3716794 -0.0334662 -0.0063301 -0.0133806 + 3 0.0943186 -0.4616755 0.1756510 0.4726289 -0.4687610 0.1847188 + 13 14 15 16 17 + 1 -0.2052015 0.1991353 0.0024727 0.1718534 -0.4882421 + 2 -0.4410848 0.0058710 0.0524780 0.4207884 -0.0552986 + 3 0.1102414 -0.4434630 0.4804810 -0.1708325 -0.1598283 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8949441 4.6536744 3.0150807 -2.9129607 -3.9292141 -5.9319943 + 2 2.5210648 1.4748827 -1.8486617 5.2251082 2.0587964 -14.2063512 + 3 0.1003289 1.9615420 -1.1479412 -4.5374643 0.4608413 4.6295113 + 7 8 9 10 11 12 + 1 3.8571361 -0.0811473 -1.7534770 -1.3362165 1.0853414 3.7945569 + 2 1.2405163 1.0540685 3.4053950 -0.3163175 -0.6006730 -0.5552378 + 3 0.5960126 -3.7215970 1.1995071 4.9254401 -3.7237893 1.2826553 + 13 14 15 16 17 + 1 -0.9630068 1.5317037 -0.5158653 0.7309797 -4.1395348 + 2 -3.9249594 -0.1682155 0.9766456 3.6700958 -0.0061572 + 3 0.7788307 -4.3489836 3.9178919 -1.1935035 -1.1792822 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8949441 4.6536744 3.0150807 -2.9129607 -3.9292141 -5.9319943 + 2 2.5210648 1.4748827 -1.8486617 5.2251082 2.0587964 -14.2063512 + 3 0.1003289 1.9615420 -1.1479412 -4.5374643 0.4608413 4.6295113 + 7 8 9 10 11 12 + 1 3.8571361 -0.0811473 -1.7534770 -1.3362165 1.0853414 3.7945569 + 2 1.2405163 1.0540685 3.4053950 -0.3163175 -0.6006730 -0.5552378 + 3 0.5960126 -3.7215970 1.1995071 4.9254401 -3.7237893 1.2826553 + 13 14 15 16 17 + 1 -0.9630068 1.5317037 -0.5158653 0.7309797 -4.1395348 + 2 -3.9249594 -0.1682155 0.9766456 3.6700958 -0.0061572 + 3 0.7788307 -4.3489836 3.9178919 -1.1935035 -1.1792822 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0125118 -0.0250612 0.0401416 0.0057597 -0.0294707 0.0273832 + 2 0.0607859 -0.0136781 -0.0476101 -0.0931804 0.0479144 0.1220661 + 3 -0.0180097 0.0279921 0.0019108 0.0180609 0.0065315 -0.0616193 + 7 8 9 10 11 12 + 1 -0.0837338 0.0085828 0.0469676 0.0302040 -0.0124023 -0.0793546 + 2 -0.0171360 -0.0100644 -0.0651813 0.0066475 0.0027274 0.0029991 + 3 -0.0160538 0.0802156 -0.0299511 -0.0888236 0.0811289 -0.0319353 + 13 14 15 16 17 + 1 0.0348212 -0.0341284 0.0004597 -0.0283846 0.0857042 + 2 0.0774584 0.0009014 -0.0106287 -0.0732868 0.0092657 + 3 -0.0188465 0.0769357 -0.0843816 0.0289122 0.0279331 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000402 -0.0004600 0.0001921 0.0000014 -0.0000016 0.0000122 + 2 0.0000616 0.0000170 -0.0000568 -0.0001860 0.0000176 0.0001083 + 3 -0.0000629 0.0002928 -0.0000594 -0.0000132 0.0000028 -0.0000276 + 7 8 9 10 11 12 + 1 0.0000578 0.0000068 -0.0000047 0.0000909 -0.0000067 0.0000178 + 2 0.0000431 0.0000053 0.0000287 0.0000061 -0.0000213 -0.0000606 + 3 -0.0000182 -0.0000062 0.0000346 -0.0001542 -0.0000012 -0.0000364 + 13 14 15 16 17 + 1 -0.0000040 0.0000193 0.0000028 0.0000270 0.0000088 + 2 -0.0000074 0.0000358 -0.0000018 0.0000010 0.0000094 + 3 0.0000161 0.0000059 0.0000090 0.0000139 0.0000041 + Max gradient component = 4.600E-04 + RMS gradient = 9.363E-05 + Gradient time: CPU 122.39 s wall 122.38 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0938931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4835800166 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1863453251 2.16E-05 + 2 -272.1857889988 2.39E-06 + 3 -272.1857890898 2.23E-06 + 4 -272.1857891477 5.78E-07 + 5 -272.1857891590 4.04E-07 + 6 -272.1857891659 1.56E-07 + 7 -272.1857891697 7.32E-08 + 8 -272.1857891705 2.46E-08 + 9 -272.1857891705 7.88E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1033.98 s wall 1038.30 s + SCF energy in the final basis set = -272.1857891705 + Total energy in the final basis set = -272.1857891705 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.430 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.512 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.210 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.394 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.624 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.341 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.537 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.164 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680071 -0.028784 + 2 C -0.194248 0.649490 + 3 C -0.601624 -0.026603 + 4 C -0.048199 -0.067777 + 5 C -0.619044 0.004101 + 6 O -0.299182 0.368255 + 7 H 0.208361 0.041549 + 8 H 0.247237 0.012874 + 9 H 0.215256 0.002964 + 10 H 0.287825 -0.036740 + 11 H 0.196372 0.006761 + 12 H 0.197058 0.028659 + 13 H 0.226125 0.005754 + 14 H 0.230130 0.027295 + 15 H 0.227888 0.005096 + 16 H 0.195960 0.000957 + 17 H 0.210154 0.006148 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9550 Y -2.8562 Z 0.4036 + Tot 3.4846 + Quadrupole Moments (Debye-Ang) + XX -39.5959 XY -3.9911 YY -43.8462 + XZ 1.1485 YZ 0.6626 ZZ -39.0442 + Octopole Moments (Debye-Ang^2) + XXX 1.6593 XXY -4.1279 XYY -6.1018 + YYY -3.0118 XXZ 0.8142 XYZ 1.2780 + YYZ -0.0468 XZZ 1.0523 YZZ 1.0486 + ZZZ -0.6218 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5469 XXXY -0.4797 XXYY -157.6007 + XYYY -4.3233 YYYY -354.2923 XXXZ 9.4904 + XXYZ 1.7325 XYYZ 1.6350 YYYZ -0.8759 + XXZZ -107.0296 XYZZ 0.4888 YYZZ -74.8585 + XZZZ -2.9709 YZZZ 0.8049 ZZZZ -90.8085 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6532089 1.6673084 5.7461576 -1.3934888 -5.7462229 -5.9268656 + 2 6.6813497 0.4986422 -5.3032511 2.5654023 5.3870550 -13.5803924 + 3 -1.1496004 3.8251855 -1.0513690 -5.0834852 0.9418474 3.6175575 + 7 8 9 10 11 12 + 1 2.1283466 0.3100717 -0.4988637 -0.1500723 0.8713219 2.2060653 + 2 0.9375089 0.8173935 2.0812921 0.0030717 -0.4877340 -0.4476226 + 3 0.3333140 -2.1023282 0.7466388 2.4829643 -2.0844094 0.7117373 + 13 14 15 16 17 + 1 -0.0502033 0.3006853 -0.7173752 -0.0861780 -2.3138957 + 2 -2.2172465 0.0371781 0.6551745 2.1169990 0.2551796 + 3 0.4328139 -2.4511969 2.1091109 -0.7323123 -0.5464681 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6532089 1.6673084 5.7461576 -1.3934888 -5.7462229 -5.9268656 + 2 6.6813497 0.4986422 -5.3032511 2.5654023 5.3870550 -13.5803924 + 3 -1.1496004 3.8251855 -1.0513690 -5.0834852 0.9418474 3.6175575 + 7 8 9 10 11 12 + 1 2.1283466 0.3100717 -0.4988637 -0.1500723 0.8713219 2.2060653 + 2 0.9375089 0.8173935 2.0812921 0.0030717 -0.4877340 -0.4476226 + 3 0.3333140 -2.1023282 0.7466388 2.4829643 -2.0844094 0.7117373 + 13 14 15 16 17 + 1 -0.0502033 0.3006853 -0.7173752 -0.0861780 -2.3138957 + 2 -2.2172465 0.0371781 0.6551745 2.1169990 0.2551796 + 3 0.4328139 -2.4511969 2.1091109 -0.7323123 -0.5464681 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4842990 -6.4020517 -8.5945488 4.2674871 9.5613402 12.0358786 + 2 -8.9318359 -2.0234754 6.9380761 -8.3941766 -7.2738016 28.5916767 + 3 0.9725517 -5.7018157 2.2085774 9.8031943 -1.3831607 -8.6260907 + 7 8 9 10 11 12 + 1 -6.3868725 -0.1861046 2.4780592 1.6128376 -2.0104144 -6.3756583 + 2 -2.2587827 -1.9098873 -5.7928413 0.3335555 1.0918152 1.0139496 + 3 -1.0065578 6.2051838 -2.0917450 -7.7951450 6.1960289 -2.1467320 + 13 14 15 16 17 + 1 1.1847074 -1.9982390 1.2303332 -0.7883280 6.8558732 + 2 6.5038785 0.1234705 -1.6737522 -6.1350589 -0.2028103 + 3 -1.3037927 7.1667577 -6.4230660 2.0681692 1.8576426 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0786890 0.1146988 -0.2131502 0.0399588 0.1442637 -0.2044759 + 2 -0.3320069 0.0783977 0.2564877 0.7024191 -0.2208723 -0.9310567 + 3 0.0913955 -0.1147583 -0.0065609 -0.1995269 -0.0268732 0.4426571 + 7 8 9 10 11 12 + 1 0.4845276 -0.0518730 -0.2733792 -0.1604995 0.0654386 0.4532182 + 2 0.0960602 0.0486765 0.3716409 -0.0329184 -0.0063197 -0.0134361 + 3 0.0942423 -0.4616531 0.1756338 0.4729071 -0.4687829 0.1846854 + 13 14 15 16 17 + 1 -0.2052845 0.1991475 0.0024751 0.1718550 -0.4882319 + 2 -0.4409687 0.0059163 0.0524770 0.4208183 -0.0553150 + 3 0.1102874 -0.4434402 0.4804777 -0.1708630 -0.1598277 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8971280 4.6447965 3.0216214 -2.9195905 -3.9299494 -5.9319619 + 2 2.5213445 1.4607431 -1.8439155 5.2194492 2.0597236 -14.2022975 + 3 0.1037648 1.9632988 -1.1526858 -4.5382560 0.4616568 4.6274984 + 7 8 9 10 11 12 + 1 3.8577741 -0.0806715 -1.7527869 -1.3324006 1.0860502 3.7957374 + 2 1.2423535 1.0538848 3.4051098 -0.3103353 -0.6004994 -0.5559258 + 3 0.5950515 -3.7214142 1.1994592 4.9282057 -3.7239636 1.2822204 + 13 14 15 16 17 + 1 -0.9640141 1.5325318 -0.5158880 0.7310652 -4.1394416 + 2 -3.9231586 -0.1674265 0.9767275 3.6705315 -0.0063088 + 3 0.7795360 -4.3490675 3.9178667 -1.1938978 -1.1792732 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8971280 4.6447965 3.0216214 -2.9195905 -3.9299494 -5.9319619 + 2 2.5213445 1.4607431 -1.8439155 5.2194492 2.0597236 -14.2022975 + 3 0.1037648 1.9632988 -1.1526858 -4.5382560 0.4616568 4.6274984 + 7 8 9 10 11 12 + 1 3.8577741 -0.0806715 -1.7527869 -1.3324006 1.0860502 3.7957374 + 2 1.2423535 1.0538848 3.4051098 -0.3103353 -0.6004994 -0.5559258 + 3 0.5950515 -3.7214142 1.1994592 4.9282057 -3.7239636 1.2822204 + 13 14 15 16 17 + 1 -0.9640141 1.5325318 -0.5158880 0.7310652 -4.1394416 + 2 -3.9231586 -0.1674265 0.9767275 3.6705315 -0.0063088 + 3 0.7795360 -4.3490675 3.9178667 -1.1938978 -1.1792732 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124912 -0.0249065 0.0400525 0.0058523 -0.0294640 0.0273651 + 2 0.0607908 -0.0134718 -0.0476713 -0.0930744 0.0479079 0.1219878 + 3 -0.0180593 0.0279964 0.0019790 0.0180645 0.0065174 -0.0615897 + 7 8 9 10 11 12 + 1 -0.0837491 0.0085768 0.0469599 0.0301287 -0.0124124 -0.0793734 + 2 -0.0171702 -0.0100615 -0.0651793 0.0065361 0.0027268 0.0030138 + 3 -0.0160382 0.0802162 -0.0299516 -0.0888871 0.0811319 -0.0319278 + 13 14 15 16 17 + 1 0.0348414 -0.0341385 0.0004597 -0.0283854 0.0857017 + 2 0.0774269 0.0008905 -0.0106288 -0.0732922 0.0092691 + 3 -0.0188580 0.0769353 -0.0843802 0.0289179 0.0279332 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001600 -0.0001545 0.0001324 0.0002188 -0.0000325 -0.0000597 + 2 -0.0003578 0.0008358 -0.0002742 0.0000195 0.0000126 -0.0000822 + 3 0.0000524 -0.0000933 -0.0000594 -0.0000092 -0.0000124 0.0000325 + 7 8 9 10 11 12 + 1 0.0000267 -0.0000007 -0.0000107 -0.0000061 -0.0000162 -0.0000108 + 2 -0.0000304 0.0000059 0.0000223 -0.0000903 -0.0000111 -0.0000211 + 3 0.0000118 0.0000045 0.0000352 0.0000449 0.0000049 -0.0000167 + 13 14 15 16 17 + 1 0.0000469 -0.0000129 0.0000048 0.0000287 0.0000057 + 2 -0.0000684 0.0000289 -0.0000019 -0.0000023 0.0000147 + 3 -0.0000134 -0.0000116 0.0000092 0.0000139 0.0000068 + Max gradient component = 8.358E-04 + RMS gradient = 1.448E-04 + Gradient time: CPU 122.25 s wall 122.55 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0958931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4817132835 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1855221475 3.77E-05 + 2 -272.1857886023 3.57E-06 + 3 -272.1857887440 2.50E-06 + 4 -272.1857888102 7.36E-07 + 5 -272.1857888170 3.64E-07 + 6 -272.1857888193 1.12E-07 + 7 -272.1857888203 5.38E-08 + 8 -272.1857888207 2.74E-08 + 9 -272.1857888207 1.27E-08 + 10 -272.1857888206 4.66E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1146.69 s wall 1150.64 s + SCF energy in the final basis set = -272.1857888206 + Total energy in the final basis set = -272.1857888206 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.014 4.037 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.553 1.562 + 1.579 1.587 1.608 1.625 1.639 1.672 1.696 1.722 + 1.833 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.704 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.022 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.597 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.513 5.536 5.568 5.596 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680192 -0.028879 + 2 C -0.194106 0.649993 + 3 C -0.601502 -0.026657 + 4 C -0.048015 -0.067758 + 5 C -0.619259 0.004109 + 6 O -0.299309 0.367746 + 7 H 0.208398 0.041806 + 8 H 0.247241 0.012992 + 9 H 0.215282 0.002995 + 10 H 0.287763 -0.036764 + 11 H 0.196349 0.006725 + 12 H 0.197004 0.028498 + 13 H 0.226197 0.005705 + 14 H 0.230085 0.027242 + 15 H 0.227919 0.005105 + 16 H 0.195976 0.000960 + 17 H 0.210170 0.006182 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9552 Y -2.8594 Z 0.4038 + Tot 3.4873 + Quadrupole Moments (Debye-Ang) + XX -39.5982 XY -3.9859 YY -43.8445 + XZ 1.1485 YZ 0.6610 ZZ -39.0442 + Octopole Moments (Debye-Ang^2) + XXX 1.6653 XXY -4.1318 XYY -6.1070 + YYY -2.9843 XXZ 0.8136 XYZ 1.2796 + YYZ -0.0460 XZZ 1.0531 YZZ 1.0557 + ZZZ -0.6214 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5812 XXXY -0.4686 XXYY -157.5977 + XYYY -4.3399 YYYY -354.2919 XXXZ 9.4906 + XXYZ 1.7253 XYYZ 1.6338 YYYZ -0.8933 + XXZZ -107.0334 XYZZ 0.4876 YYZZ -74.8581 + XZZZ -2.9707 YZZZ 0.7852 ZZZZ -90.8098 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6574309 1.6684703 5.7387231 -1.3923219 -5.7469845 -5.9247457 + 2 6.6899463 0.4891857 -5.2982029 2.5633597 5.3863854 -13.5803881 + 3 -1.1551108 3.8257999 -1.0467903 -5.0829952 0.9417506 3.6178635 + 7 8 9 10 11 12 + 1 2.1288521 0.3101614 -0.4989508 -0.1499695 0.8710941 2.2055990 + 2 0.9377017 0.8174864 2.0819383 0.0005074 -0.4877883 -0.4476639 + 3 0.3332169 -2.1028165 0.7466095 2.4826366 -2.0840162 0.7117487 + 13 14 15 16 17 + 1 -0.0503444 0.3007531 -0.7174885 -0.0863511 -2.3139276 + 2 -2.2166021 0.0369255 0.6550779 2.1170053 0.2551258 + 3 0.4329162 -2.4511110 2.1091429 -0.7323707 -0.5464740 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6574309 1.6684703 5.7387231 -1.3923219 -5.7469845 -5.9247457 + 2 6.6899463 0.4891857 -5.2982029 2.5633597 5.3863854 -13.5803881 + 3 -1.1551108 3.8257999 -1.0467903 -5.0829952 0.9417506 3.6178635 + 7 8 9 10 11 12 + 1 2.1288521 0.3101614 -0.4989508 -0.1499695 0.8710941 2.2055990 + 2 0.9377017 0.8174864 2.0819383 0.0005074 -0.4877883 -0.4476639 + 3 0.3332169 -2.1028165 0.7466095 2.4826366 -2.0840162 0.7117487 + 13 14 15 16 17 + 1 -0.0503444 0.3007531 -0.7174885 -0.0863511 -2.3139276 + 2 -2.2166021 0.0369255 0.6550779 2.1170053 0.2551258 + 3 0.4329162 -2.4511110 2.1091429 -0.7323707 -0.5464740 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4957945 -6.3973391 -8.5814546 4.2621609 9.5619011 12.0337662 + 2 -8.9364260 -2.0489086 6.9381776 -8.3931704 -7.2705757 28.5956100 + 3 0.9877260 -5.6983748 2.1920133 9.8010372 -1.3816843 -8.6271406 + 7 8 9 10 11 12 + 1 -6.3874284 -0.1859906 2.4794474 1.6119384 -2.0097862 -6.3746687 + 2 -2.2579783 -1.9098305 -5.7916152 0.3502289 1.0918981 1.0144847 + 3 -1.0070760 6.2063534 -2.0930611 -7.7945750 6.1944862 -2.1463583 + 13 14 15 16 17 + 1 1.1830011 -1.9980289 1.2304300 -0.7879226 6.8557686 + 2 6.5051209 0.1243572 -1.6738155 -6.1348639 -0.2026933 + 3 -1.3029129 7.1670338 -6.4230850 2.0678749 1.8577431 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0782980 0.1143576 -0.2134343 0.0402662 0.1442940 -0.2045963 + 2 -0.3326003 0.0811809 0.2559849 0.7026162 -0.2210066 -0.9313149 + 3 0.0909636 -0.1150790 -0.0059199 -0.1993855 -0.0269713 0.4426971 + 7 8 9 10 11 12 + 1 0.4845400 -0.0518985 -0.2734945 -0.1604478 0.0654215 0.4531849 + 2 0.0959924 0.0486539 0.3715397 -0.0340706 -0.0063283 -0.0134699 + 3 0.0942937 -0.4617417 0.1757432 0.4728595 -0.4686596 0.1846542 + 13 14 15 16 17 + 1 -0.2051354 0.1991379 0.0024763 0.1718408 -0.4882144 + 2 -0.4410448 0.0058814 0.0524955 0.4208022 -0.0553118 + 3 0.1102153 -0.4434710 0.4804694 -0.1708357 -0.1598322 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9042375 4.6394176 3.0158969 -2.9158061 -3.9297818 -5.9318114 + 2 2.5186604 1.4914299 -1.8479493 5.2202751 2.0572730 -14.2059173 + 3 0.0942379 1.9596347 -1.1410362 -4.5367105 0.4603594 4.6281865 + 7 8 9 10 11 12 + 1 3.8578291 -0.0808420 -1.7539575 -1.3316487 1.0856616 3.7952338 + 2 1.2414410 1.0537584 3.4033805 -0.3233394 -0.6005247 -0.5563814 + 3 0.5956115 -3.7220236 1.2006802 4.9279480 -3.7229243 1.2818606 + 13 14 15 16 17 + 1 -0.9623538 1.5322758 -0.5158735 0.7308438 -4.1393212 + 2 -3.9249197 -0.1680328 0.9768724 3.6703461 -0.0063722 + 3 0.7786445 -4.3493953 3.9178594 -1.1935679 -1.1793650 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9042375 4.6394176 3.0158969 -2.9158061 -3.9297818 -5.9318114 + 2 2.5186604 1.4914299 -1.8479493 5.2202751 2.0572730 -14.2059173 + 3 0.0942379 1.9596347 -1.1410362 -4.5367105 0.4603594 4.6281865 + 7 8 9 10 11 12 + 1 3.8578291 -0.0808420 -1.7539575 -1.3316487 1.0856616 3.7952338 + 2 1.2414410 1.0537584 3.4033805 -0.3233394 -0.6005247 -0.5563814 + 3 0.5956115 -3.7220236 1.2006802 4.9279480 -3.7229243 1.2818606 + 13 14 15 16 17 + 1 -0.9623538 1.5322758 -0.5158735 0.7308438 -4.1393212 + 2 -3.9249197 -0.1680328 0.9768724 3.6703461 -0.0063722 + 3 0.7786445 -4.3493953 3.9178594 -1.1935679 -1.1793650 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0123834 -0.0248425 0.0401421 0.0058034 -0.0294770 0.0273871 + 2 0.0608147 -0.0139089 -0.0476328 -0.0931252 0.0479365 0.1220437 + 3 -0.0179232 0.0280419 0.0018126 0.0180461 0.0065345 -0.0615989 + 7 8 9 10 11 12 + 1 -0.0837419 0.0085796 0.0469769 0.0301132 -0.0124078 -0.0793717 + 2 -0.0171539 -0.0100600 -0.0651442 0.0067773 0.0027252 0.0030206 + 3 -0.0160466 0.0802215 -0.0299704 -0.0888762 0.0811185 -0.0319242 + 13 14 15 16 17 + 1 0.0348131 -0.0341347 0.0004595 -0.0283814 0.0856986 + 2 0.0774611 0.0008976 -0.0106324 -0.0732884 0.0092691 + 3 -0.0188438 0.0769403 -0.0843783 0.0289122 0.0279341 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000407 0.0000637 -0.0001268 0.0001024 -0.0000483 -0.0000001 + 2 0.0003951 -0.0010210 0.0003775 -0.0000446 0.0000126 0.0000334 + 3 -0.0001065 0.0000227 0.0000795 -0.0000079 -0.0000110 0.0000076 + 7 8 9 10 11 12 + 1 0.0000508 0.0000099 0.0000215 -0.0000143 -0.0000169 -0.0000226 + 2 0.0000029 0.0000082 0.0000991 0.0001035 -0.0000179 -0.0000098 + 3 -0.0000005 -0.0000068 0.0000013 -0.0000072 0.0000046 -0.0000191 + 13 14 15 16 17 + 1 -0.0000193 0.0000033 0.0000038 0.0000295 0.0000040 + 2 0.0000154 0.0000290 -0.0000022 0.0000012 0.0000177 + 3 0.0000194 -0.0000032 0.0000084 0.0000129 0.0000060 + Max gradient component = 1.021E-03 + RMS gradient = 1.672E-04 + Gradient time: CPU 123.01 s wall 123.07 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4161871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4898674976 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858792043 2.25E-05 + 2 -272.1857888869 2.58E-06 + 3 -272.1857889788 1.69E-06 + 4 -272.1857890142 4.10E-07 + 5 -272.1857890186 2.62E-07 + 6 -272.1857890205 1.00E-07 + 7 -272.1857890217 6.15E-08 + 8 -272.1857890223 2.81E-08 + 9 -272.1857890226 1.17E-08 + 10 -272.1857890226 6.61E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1145.78 s wall 1155.79 s + SCF energy in the final basis set = -272.1857890226 + Total energy in the final basis set = -272.1857890226 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.658 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.427 2.477 + 2.502 2.511 2.536 2.571 2.589 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.385 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.797 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.015 4.037 4.055 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.811 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.465 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.969 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.430 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.218 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.528 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.394 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.353 3.378 3.390 3.396 3.424 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.792 3.821 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.581 4.596 4.602 4.636 4.662 4.708 + 4.867 4.888 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.513 5.535 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.976 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679886 -0.028772 + 2 C -0.193877 0.649193 + 3 C -0.601500 -0.026590 + 4 C -0.048047 -0.067729 + 5 C -0.619291 0.004112 + 6 O -0.299191 0.368253 + 7 H 0.208366 0.041694 + 8 H 0.247144 0.012939 + 9 H 0.215322 0.002976 + 10 H 0.287295 -0.036732 + 11 H 0.196293 0.006756 + 12 H 0.197053 0.028590 + 13 H 0.226178 0.005729 + 14 H 0.230126 0.027366 + 15 H 0.227907 0.005106 + 16 H 0.195959 0.000954 + 17 H 0.210149 0.006156 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9560 Y -2.8577 Z 0.4041 + Tot 3.4865 + Quadrupole Moments (Debye-Ang) + XX -39.5957 XY -3.9881 YY -43.8429 + XZ 1.1491 YZ 0.6619 ZZ -39.0479 + Octopole Moments (Debye-Ang^2) + XXX 1.6553 XXY -4.1285 XYY -6.1083 + YYY -2.9993 XXZ 0.8056 XYZ 1.2792 + YYZ -0.0549 XZZ 1.0549 YZZ 1.0526 + ZZZ -0.6343 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5463 XXXY -0.4740 XXYY -157.5893 + XYYY -4.3295 YYYY -354.2647 XXXZ 9.5106 + XXYZ 1.7275 XYYZ 1.6456 YYYZ -0.8796 + XXZZ -107.0340 XYZZ 0.4885 YYZZ -74.8588 + XZZZ -2.9565 YZZZ 0.7965 ZZZZ -90.8057 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6561166 1.6659290 5.7439796 -1.3940859 -5.7467589 -5.9260189 + 2 6.6883992 0.4936105 -5.3030151 2.5641356 5.3867687 -13.5805434 + 3 -1.1504163 3.8214553 -1.0470355 -5.0825928 0.9422328 3.6184366 + 7 8 9 10 11 12 + 1 2.1286449 0.3101678 -0.4989085 -0.1489200 0.8713662 2.2058408 + 2 0.9376537 0.8176842 2.0816295 0.0019529 -0.4879579 -0.4476490 + 3 0.3334284 -2.1026837 0.7467874 2.4805790 -2.0843169 0.7119136 + 13 14 15 16 17 + 1 -0.0502665 0.3005273 -0.7173840 -0.0863023 -2.3139271 + 2 -2.2169751 0.0370088 0.6551102 2.1170314 0.2551557 + 3 0.4330287 -2.4512628 2.1091806 -0.7322904 -0.5464439 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6561166 1.6659290 5.7439796 -1.3940859 -5.7467589 -5.9260189 + 2 6.6883992 0.4936105 -5.3030151 2.5641356 5.3867687 -13.5805434 + 3 -1.1504163 3.8214553 -1.0470355 -5.0825928 0.9422328 3.6184366 + 7 8 9 10 11 12 + 1 2.1286449 0.3101678 -0.4989085 -0.1489200 0.8713662 2.2058408 + 2 0.9376537 0.8176842 2.0816295 0.0019529 -0.4879579 -0.4476490 + 3 0.3334284 -2.1026837 0.7467874 2.4805790 -2.0843169 0.7119136 + 13 14 15 16 17 + 1 -0.0502665 0.3005273 -0.7173840 -0.0863023 -2.3139271 + 2 -2.2169751 0.0370088 0.6551102 2.1170314 0.2551557 + 3 0.4330287 -2.4512628 2.1091806 -0.7322904 -0.5464439 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4912692 -6.3974619 -8.5896677 4.2688287 9.5620408 12.0349803 + 2 -8.9372837 -2.0372728 6.9420859 -8.3911380 -7.2727203 28.5929204 + 3 0.9700049 -5.6774388 2.1915902 9.7988941 -1.3833230 -8.6276800 + 7 8 9 10 11 12 + 1 -6.3873670 -0.1855158 2.4785151 1.6083954 -2.0093427 -6.3754653 + 2 -2.2589019 -1.9087657 -5.7932356 0.3414656 1.0907556 1.0147192 + 3 -1.0071703 6.2053786 -2.0929647 -7.7897817 6.1948738 -2.1468219 + 13 14 15 16 17 + 1 1.1835785 -1.9984843 1.2303112 -0.7880311 6.8559551 + 2 6.5052406 0.1236257 -1.6737454 -6.1350159 -0.2027337 + 3 -1.3040736 7.1661852 -6.4232689 2.0678767 1.8577195 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784904 0.1144860 -0.2132827 0.0399124 0.1442305 -0.2045293 + 2 -0.3323902 0.0799075 0.2562083 0.7023465 -0.2209063 -0.9311082 + 3 0.0917083 -0.1156657 -0.0058090 -0.1993650 -0.0269249 0.4426447 + 7 8 9 10 11 12 + 1 0.4845353 -0.0519235 -0.2734210 -0.1601499 0.0653674 0.4532066 + 2 0.0960492 0.0485685 0.3716489 -0.0334590 -0.0062333 -0.0134771 + 3 0.0942792 -0.4616695 0.1757117 0.4724287 -0.4686981 0.1846706 + 13 14 15 16 17 + 1 -0.2052009 0.1991633 0.0024722 0.1718515 -0.4882275 + 2 -0.4410545 0.0059203 0.0524862 0.4208097 -0.0553164 + 3 0.1102872 -0.4433971 0.4804790 -0.1708452 -0.1598351 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9011574 4.6415105 3.0189541 -2.9202963 -3.9300891 -5.9318408 + 2 2.5205921 1.4773115 -1.8476740 5.2177669 2.0589522 -14.2033348 + 3 0.1065829 1.9444067 -1.1407326 -4.5349968 0.4614729 4.6282217 + 7 8 9 10 11 12 + 1 3.8579726 -0.0812890 -1.7531553 -1.3292400 1.0850248 3.7957682 + 2 1.2423433 1.0526155 3.4051686 -0.3165793 -0.5993345 -0.5566136 + 3 0.5955165 -3.7212573 1.2004584 4.9250292 -3.7229908 1.2821539 + 13 14 15 16 17 + 1 -0.9629334 1.5329118 -0.5158523 0.7308935 -4.1394968 + 2 -3.9246771 -0.1674209 0.9767766 3.6704650 -0.0063574 + 3 0.7796238 -4.3484777 3.9179997 -1.1936425 -1.1793680 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9011574 4.6415105 3.0189541 -2.9202963 -3.9300891 -5.9318408 + 2 2.5205921 1.4773115 -1.8476740 5.2177669 2.0589522 -14.2033348 + 3 0.1065829 1.9444067 -1.1407326 -4.5349968 0.4614729 4.6282217 + 7 8 9 10 11 12 + 1 3.8579726 -0.0812890 -1.7531553 -1.3292400 1.0850248 3.7957682 + 2 1.2423433 1.0526155 3.4051686 -0.3165793 -0.5993345 -0.5566136 + 3 0.5955165 -3.7212573 1.2004584 4.9250292 -3.7229908 1.2821539 + 13 14 15 16 17 + 1 -0.9629334 1.5329118 -0.5158523 0.7308935 -4.1394968 + 2 -3.9246771 -0.1674209 0.9767766 3.6704650 -0.0063574 + 3 0.7796238 -4.3484777 3.9179997 -1.1936425 -1.1793680 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124317 -0.0248366 0.0400927 0.0058593 -0.0294674 0.0273739 + 2 0.0607970 -0.0137070 -0.0476259 -0.0930673 0.0479143 0.1220016 + 3 -0.0180945 0.0281793 0.0018129 0.0180315 0.0065259 -0.0615890 + 7 8 9 10 11 12 + 1 -0.0837472 0.0085878 0.0469640 0.0300556 -0.0123943 -0.0793769 + 2 -0.0171687 -0.0100374 -0.0651774 0.0066489 0.0027038 0.0030250 + 3 -0.0160440 0.0802100 -0.0299649 -0.0887946 0.0811167 -0.0319259 + 13 14 15 16 17 + 1 0.0348229 -0.0341442 0.0004603 -0.0283831 0.0857015 + 2 0.0774545 0.0008892 -0.0106305 -0.0732899 0.0092697 + 3 -0.0188572 0.0769259 -0.0843810 0.0289139 0.0279348 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000539 -0.0003730 0.0000759 0.0002183 -0.0000442 -0.0000348 + 2 0.0001144 -0.0001503 -0.0000208 0.0000437 0.0000086 -0.0000643 + 3 -0.0002146 0.0009369 -0.0001740 -0.0000290 -0.0000164 0.0000339 + 7 8 9 10 11 12 + 1 0.0000386 0.0000273 -0.0000057 0.0001413 0.0000213 -0.0000266 + 2 -0.0000244 0.0000651 0.0000341 0.0000290 -0.0000663 0.0000045 + 3 0.0000099 -0.0000219 0.0000280 -0.0005394 -0.0000154 -0.0000097 + 13 14 15 16 17 + 1 0.0000006 -0.0000262 0.0000073 0.0000285 0.0000052 + 2 -0.0000115 0.0000231 -0.0000028 0.0000001 0.0000179 + 3 0.0000090 -0.0000265 0.0000094 0.0000126 0.0000072 + Max gradient component = 9.369E-04 + RMS gradient = 1.731E-04 + Gradient time: CPU 121.68 s wall 121.60 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4181871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4754092668 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858918050 2.72E-05 + 2 -272.1857885713 3.88E-06 + 3 -272.1857887995 2.29E-06 + 4 -272.1857888717 4.88E-07 + 5 -272.1857888779 2.38E-07 + 6 -272.1857888803 1.26E-07 + 7 -272.1857888813 6.62E-08 + 8 -272.1857888819 4.58E-08 + 9 -272.1857888821 1.81E-08 + 10 -272.1857888823 9.42E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1142.33 s wall 1147.05 s + SCF energy in the final basis set = -272.1857888823 + Total energy in the final basis set = -272.1857888823 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.482 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.595 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.414 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.988 + 4.014 4.036 4.055 4.082 4.120 4.126 4.149 4.156 + 4.178 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.433 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.813 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.394 5.415 5.468 5.517 5.565 5.593 5.605 5.620 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.971 24.140 24.160 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.527 1.544 1.552 1.561 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.625 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.022 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.890 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.537 5.568 5.596 5.607 + 5.628 5.642 5.660 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.164 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680377 -0.028891 + 2 C -0.194476 0.650292 + 3 C -0.601625 -0.026670 + 4 C -0.048169 -0.067811 + 5 C -0.619011 0.004098 + 6 O -0.299299 0.367750 + 7 H 0.208393 0.041661 + 8 H 0.247334 0.012928 + 9 H 0.215216 0.002982 + 10 H 0.288290 -0.036774 + 11 H 0.196429 0.006731 + 12 H 0.197009 0.028567 + 13 H 0.226145 0.005731 + 14 H 0.230089 0.027172 + 15 H 0.227899 0.005095 + 16 H 0.195977 0.000964 + 17 H 0.210175 0.006174 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9542 Y -2.8579 Z 0.4033 + Tot 3.4855 + Quadrupole Moments (Debye-Ang) + XX -39.5984 XY -3.9890 YY -43.8479 + XZ 1.1479 YZ 0.6617 ZZ -39.0404 + Octopole Moments (Debye-Ang^2) + XXX 1.6693 XXY -4.1313 XYY -6.1005 + YYY -2.9968 XXZ 0.8223 XYZ 1.2784 + YYZ -0.0379 XZZ 1.0505 YZZ 1.0517 + ZZZ -0.6088 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5818 XXXY -0.4744 XXYY -157.6090 + XYYY -4.3336 YYYY -354.3194 XXXZ 9.4705 + XXYZ 1.7304 XYYZ 1.6232 YYYZ -0.8895 + XXZZ -107.0291 XYZZ 0.4880 YYZZ -74.8577 + XZZZ -2.9851 YZZZ 0.7935 ZZZZ -90.8127 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6545178 1.6698683 5.7408930 -1.3917257 -5.7464484 -5.9255914 + 2 6.6828888 0.4942248 -5.2984364 2.5646256 5.3866719 -13.5802373 + 3 -1.1542837 3.8294995 -1.0511150 -5.0838866 0.9413653 3.6169848 + 7 8 9 10 11 12 + 1 2.1285534 0.3100653 -0.4989059 -0.1511266 0.8710500 2.2058232 + 2 0.9375567 0.8171960 2.0816002 0.0016252 -0.4875648 -0.4476376 + 3 0.3331026 -2.1024608 0.7464609 2.4850304 -2.0841085 0.7115724 + 13 14 15 16 17 + 1 -0.0502812 0.3009108 -0.7174797 -0.0862268 -2.3138962 + 2 -2.2168728 0.0370947 0.6551422 2.1169730 0.2551498 + 3 0.4327017 -2.4510452 2.1090731 -0.7323926 -0.5464982 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6545178 1.6698683 5.7408930 -1.3917257 -5.7464484 -5.9255914 + 2 6.6828888 0.4942248 -5.2984364 2.5646256 5.3866719 -13.5802373 + 3 -1.1542837 3.8294995 -1.0511150 -5.0838866 0.9413653 3.6169848 + 7 8 9 10 11 12 + 1 2.1285534 0.3100653 -0.4989059 -0.1511266 0.8710500 2.2058232 + 2 0.9375567 0.8171960 2.0816002 0.0016252 -0.4875648 -0.4476376 + 3 0.3331026 -2.1024608 0.7464609 2.4850304 -2.0841085 0.7115724 + 13 14 15 16 17 + 1 -0.0502812 0.3009108 -0.7174797 -0.0862268 -2.3138962 + 2 -2.2168728 0.0370947 0.6551422 2.1169730 0.2551498 + 3 0.4327017 -2.4510452 2.1090731 -0.7323926 -0.5464982 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4888153 -6.4019447 -8.5863273 4.2608114 9.5611983 12.0346663 + 2 -8.9309788 -2.0351261 6.9341764 -8.3961918 -7.2716674 28.5943663 + 3 0.9902424 -5.7226758 2.2089722 9.8053391 -1.3815254 -8.6255563 + 7 8 9 10 11 12 + 1 -6.3869357 -0.1865794 2.4789892 1.6163883 -2.0108578 -6.3748619 + 2 -2.2578611 -1.9109515 -5.7912223 0.3423199 1.0929581 1.0137159 + 3 -1.0064640 6.2061570 -2.0918412 -7.7999483 6.1956405 -2.1462697 + 13 14 15 16 17 + 1 1.1841287 -1.9977796 1.2304531 -0.7882200 6.8556865 + 2 6.5037602 0.1241994 -1.6738218 -6.1349064 -0.2027690 + 3 -1.3026324 7.1676110 -6.4228828 2.0681673 1.8576664 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784964 0.1145693 -0.2133011 0.0403129 0.1443271 -0.2045431 + 2 -0.3322147 0.0796709 0.2562626 0.7026877 -0.2209719 -0.9312634 + 3 0.0906511 -0.1141726 -0.0066711 -0.1995475 -0.0269193 0.4427096 + 7 8 9 10 11 12 + 1 0.4845324 -0.0518479 -0.2734524 -0.1607980 0.0654927 0.4531966 + 2 0.0960036 0.0487618 0.3715319 -0.0335300 -0.0064148 -0.0134290 + 3 0.0942567 -0.4617251 0.1756651 0.4733377 -0.4687444 0.1846690 + 13 14 15 16 17 + 1 -0.2052189 0.1991220 0.0024792 0.1718444 -0.4882188 + 2 -0.4409591 0.0058776 0.0524863 0.4208109 -0.0553105 + 3 0.1102154 -0.4435144 0.4804682 -0.1708535 -0.1598248 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9002036 4.6427049 3.0185622 -2.9150922 -3.9296401 -5.9319351 + 2 2.5194175 1.4748703 -1.8441994 5.2219419 2.0580539 -14.2048798 + 3 0.0914399 1.9784764 -1.1529698 -4.5399721 0.4605463 4.6274677 + 7 8 9 10 11 12 + 1 3.8576327 -0.0802246 -1.7535872 -1.3348134 1.0866867 3.7952034 + 2 1.2414531 1.0550268 3.4033235 -0.3170958 -0.6016895 -0.5556941 + 3 0.5951468 -3.7221791 1.1996807 4.9311299 -3.7238964 1.2819284 + 13 14 15 16 17 + 1 -0.9634332 1.5318925 -0.5159102 0.7310158 -4.1392658 + 2 -3.9234031 -0.1680358 0.9768227 3.6704122 -0.0063243 + 3 0.7785569 -4.3499893 3.9177271 -1.1938231 -1.1792704 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9002036 4.6427049 3.0185622 -2.9150922 -3.9296401 -5.9319351 + 2 2.5194175 1.4748703 -1.8441994 5.2219419 2.0580539 -14.2048798 + 3 0.0914399 1.9784764 -1.1529698 -4.5399721 0.4605463 4.6274677 + 7 8 9 10 11 12 + 1 3.8576327 -0.0802246 -1.7535872 -1.3348134 1.0866867 3.7952034 + 2 1.2414531 1.0550268 3.4033235 -0.3170958 -0.6016895 -0.5556941 + 3 0.5951468 -3.7221791 1.1996807 4.9311299 -3.7238964 1.2819284 + 13 14 15 16 17 + 1 -0.9634332 1.5318925 -0.5159102 0.7310158 -4.1392658 + 2 -3.9234031 -0.1680358 0.9768227 3.6704122 -0.0063243 + 3 0.7785569 -4.3499893 3.9177271 -1.1938231 -1.1792704 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124430 -0.0249126 0.0401020 0.0057963 -0.0294736 0.0273783 + 2 0.0608086 -0.0136740 -0.0476781 -0.0931321 0.0479299 0.1220298 + 3 -0.0178883 0.0278599 0.0019784 0.0180792 0.0065259 -0.0615997 + 7 8 9 10 11 12 + 1 -0.0837439 0.0085685 0.0469729 0.0301864 -0.0124259 -0.0793681 + 2 -0.0171554 -0.0100841 -0.0651462 0.0066646 0.0027482 0.0030094 + 3 -0.0160408 0.0802276 -0.0299570 -0.0889689 0.0811337 -0.0319262 + 13 14 15 16 17 + 1 0.0348316 -0.0341289 0.0004590 -0.0283836 0.0856987 + 2 0.0774335 0.0008988 -0.0106307 -0.0732907 0.0092685 + 3 -0.0188447 0.0769497 -0.0843775 0.0289161 0.0279325 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001473 0.0002852 -0.0000712 0.0001027 -0.0000366 -0.0000249 + 2 -0.0000787 -0.0000341 0.0001250 -0.0000687 0.0000165 0.0000156 + 3 0.0001614 -0.0010125 0.0001947 0.0000120 -0.0000072 0.0000061 + 7 8 9 10 11 12 + 1 0.0000388 -0.0000181 0.0000165 -0.0001632 -0.0000544 -0.0000068 + 2 -0.0000031 -0.0000510 0.0000871 -0.0000160 0.0000373 -0.0000354 + 3 0.0000014 0.0000196 0.0000085 0.0005806 0.0000248 -0.0000262 + 13 14 15 16 17 + 1 0.0000270 0.0000168 0.0000013 0.0000298 0.0000045 + 2 -0.0000413 0.0000347 -0.0000013 -0.0000011 0.0000145 + 3 -0.0000031 0.0000119 0.0000081 0.0000142 0.0000055 + Max gradient component = 1.013E-03 + RMS gradient = 1.786E-04 + Gradient time: CPU 123.36 s wall 123.39 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6646969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4934948643 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1854182266 2.14E-05 + 2 -272.1857888317 2.61E-06 + 3 -272.1857889418 1.45E-06 + 4 -272.1857889675 5.30E-07 + 5 -272.1857889705 2.42E-07 + 6 -272.1857889720 8.26E-08 + 7 -272.1857889725 3.02E-08 + 8 -272.1857889728 2.02E-08 + 9 -272.1857889731 9.66E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1026.83 s wall 1035.31 s + SCF energy in the final basis set = -272.1857889731 + Total energy in the final basis set = -272.1857889731 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.224 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.713 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.414 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.769 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.955 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.157 + 4.178 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.813 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.467 5.517 5.564 5.593 5.604 5.619 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.270 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.256 + 1.279 1.292 1.293 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.508 1.527 1.544 1.553 1.561 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.601 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.581 4.597 4.602 4.637 4.662 4.709 + 4.867 4.890 5.013 5.089 5.126 5.206 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.164 24.287 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680178 -0.028839 + 2 C -0.193932 0.649696 + 3 C -0.601769 -0.026689 + 4 C -0.048006 -0.067708 + 5 C -0.619254 0.004093 + 6 O -0.299286 0.367896 + 7 H 0.208386 0.041688 + 8 H 0.247227 0.012922 + 9 H 0.215296 0.002986 + 10 H 0.287825 -0.036781 + 11 H 0.196421 0.006764 + 12 H 0.196850 0.028756 + 13 H 0.226303 0.005723 + 14 H 0.230078 0.027254 + 15 H 0.227909 0.005102 + 16 H 0.195961 0.000960 + 17 H 0.210170 0.006175 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9555 Y -2.8576 Z 0.4038 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.5996 XY -3.9895 YY -43.8430 + XZ 1.1470 YZ 0.6619 ZZ -39.0449 + Octopole Moments (Debye-Ang^2) + XXX 1.6563 XXY -4.1301 XYY -6.1142 + YYY -2.9939 XXZ 0.8195 XYZ 1.2774 + YYZ -0.0467 XZZ 1.0487 YZZ 1.0515 + ZZZ -0.6219 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5227 XXXY -0.4834 XXYY -157.5824 + XYYY -4.3566 YYYY -354.2634 XXXZ 9.4712 + XXYZ 1.7344 XYYZ 1.6321 YYYZ -0.8849 + XXZZ -107.0198 XYZZ 0.4840 YYZZ -74.8577 + XZZZ -2.9754 YZZZ 0.7947 ZZZZ -90.8127 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6558733 1.6683832 5.7435451 -1.3937053 -5.7467994 -5.9268536 + 2 6.6859215 0.4976357 -5.3038509 2.5647535 5.3869253 -13.5805727 + 3 -1.1523552 3.8270296 -1.0501118 -5.0833815 0.9418142 3.6178111 + 7 8 9 10 11 12 + 1 2.1286625 0.3101819 -0.4988775 -0.1499857 0.8724245 2.2039366 + 2 0.9375531 0.8174738 2.0816462 0.0019114 -0.4877758 -0.4476925 + 3 0.3332615 -2.1025869 0.7466281 2.4829677 -2.0837901 0.7103565 + 13 14 15 16 17 + 1 -0.0497559 0.3006357 -0.7174545 -0.0862767 -2.3139342 + 2 -2.2184010 0.0371162 0.6551530 2.1170348 0.2551682 + 3 0.4332844 -2.4512532 2.1091430 -0.7323446 -0.5464727 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6558733 1.6683832 5.7435451 -1.3937053 -5.7467994 -5.9268536 + 2 6.6859215 0.4976357 -5.3038509 2.5647535 5.3869253 -13.5805727 + 3 -1.1523552 3.8270296 -1.0501118 -5.0833815 0.9418142 3.6178111 + 7 8 9 10 11 12 + 1 2.1286625 0.3101819 -0.4988775 -0.1499857 0.8724245 2.2039366 + 2 0.9375531 0.8174738 2.0816462 0.0019114 -0.4877758 -0.4476925 + 3 0.3332615 -2.1025869 0.7466281 2.4829677 -2.0837901 0.7103565 + 13 14 15 16 17 + 1 -0.0497559 0.3006357 -0.7174545 -0.0862767 -2.3139342 + 2 -2.2184010 0.0371162 0.6551530 2.1170348 0.2551682 + 3 0.4332844 -2.4512532 2.1091430 -0.7323446 -0.5464727 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4906652 -6.4062524 -8.5748265 4.2661115 9.5612278 12.0364421 + 2 -8.9355142 -2.0415415 6.9406440 -8.3948364 -7.2724432 28.5941817 + 3 0.9806788 -5.7034515 2.2018414 9.8022628 -1.3823810 -8.6268301 + 7 8 9 10 11 12 + 1 -6.3871379 -0.1862610 2.4787983 1.6120628 -2.0176775 -6.3714946 + 2 -2.2584299 -1.9099972 -5.7926483 0.3422007 1.0915530 1.0144368 + 3 -1.0068440 6.2058028 -2.0923350 -7.7953729 6.1940421 -2.1421006 + 13 14 15 16 17 + 1 1.1795053 -1.9980707 1.2304524 -0.7880571 6.8558427 + 2 6.5100537 0.1239170 -1.6738355 -6.1350038 -0.2027370 + 3 -1.3049183 7.1669568 -6.4230730 2.0679937 1.8577279 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785214 0.1149334 -0.2142207 0.0401478 0.1443223 -0.2045282 + 2 -0.3322414 0.0797264 0.2567127 0.7025819 -0.2209598 -0.9312028 + 3 0.0911435 -0.1148727 -0.0061488 -0.1994162 -0.0269327 0.4426802 + 7 8 9 10 11 12 + 1 0.4845258 -0.0518778 -0.2734478 -0.1604557 0.0659886 0.4527941 + 2 0.0960329 0.0486634 0.3716213 -0.0335372 -0.0063155 -0.0134731 + 3 0.0942702 -0.4616999 0.1756869 0.4729092 -0.4686004 0.1842693 + 13 14 15 16 17 + 1 -0.2049047 0.1991487 0.0024734 0.1718427 -0.4882203 + 2 -0.4414837 0.0058968 0.0524860 0.4208074 -0.0553155 + 3 0.1103803 -0.4434605 0.4804695 -0.1708464 -0.1598315 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007866 4.6476522 3.0061657 -2.9182576 -3.9293123 -5.9324655 + 2 2.5210455 1.4779275 -1.8456787 5.2205905 2.0585659 -14.2044324 + 3 0.0984850 1.9633389 -1.1474714 -4.5375261 0.4609608 4.6279487 + 7 8 9 10 11 12 + 1 3.8577336 -0.0806163 -1.7534372 -1.3317511 1.0916884 3.7935823 + 2 1.2419959 1.0539272 3.4046027 -0.3172211 -0.6002027 -0.5563123 + 3 0.5953607 -3.7217354 1.2000008 4.9284005 -3.7226992 1.2791363 + 13 14 15 16 17 + 1 -0.9597787 1.5324181 -0.5159274 0.7309026 -4.1393835 + 2 -3.9279211 -0.1677942 0.9768249 3.6704512 -0.0063686 + 3 0.7801921 -4.3491840 3.9178474 -1.1937038 -1.1793512 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007866 4.6476522 3.0061657 -2.9182576 -3.9293123 -5.9324655 + 2 2.5210455 1.4779275 -1.8456787 5.2205905 2.0585659 -14.2044324 + 3 0.0984850 1.9633389 -1.1474714 -4.5375261 0.4609608 4.6279487 + 7 8 9 10 11 12 + 1 3.8577336 -0.0806163 -1.7534372 -1.3317511 1.0916884 3.7935823 + 2 1.2419959 1.0539272 3.4046027 -0.3172211 -0.6002027 -0.5563123 + 3 0.5953607 -3.7217354 1.2000008 4.9284005 -3.7226992 1.2791363 + 13 14 15 16 17 + 1 -0.9597787 1.5324181 -0.5159274 0.7309026 -4.1393835 + 2 -3.9279211 -0.1677942 0.9768249 3.6704512 -0.0063686 + 3 0.7801921 -4.3491840 3.9178474 -1.1937038 -1.1793512 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124457 -0.0249505 0.0402873 0.0058269 -0.0294811 0.0273713 + 2 0.0607898 -0.0137105 -0.0477105 -0.0931070 0.0479247 0.1220162 + 3 -0.0179844 0.0279933 0.0018888 0.0180529 0.0065269 -0.0615941 + 7 8 9 10 11 12 + 1 -0.0837439 0.0085766 0.0469696 0.0301170 -0.0125263 -0.0792993 + 2 -0.0171637 -0.0100613 -0.0651676 0.0066637 0.0027225 0.0030224 + 3 -0.0160430 0.0802188 -0.0299596 -0.0888837 0.0811026 -0.0318473 + 13 14 15 16 17 + 1 0.0347660 -0.0341364 0.0004601 -0.0283824 0.0856993 + 2 0.0775366 0.0008952 -0.0106305 -0.0732897 0.0092697 + 3 -0.0188769 0.0769355 -0.0843782 0.0289145 0.0279340 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000811 -0.0002342 0.0009510 0.0001235 -0.0000427 -0.0000340 + 2 0.0000012 0.0000376 0.0001166 -0.0000176 0.0000128 -0.0000100 + 3 -0.0000322 0.0000376 -0.0000019 -0.0000080 -0.0000118 0.0000158 + 7 8 9 10 11 12 + 1 0.0000401 0.0000034 0.0000055 -0.0000126 -0.0001023 -0.0004809 + 2 -0.0000116 0.0000060 0.0000544 0.0000175 -0.0000185 -0.0000186 + 3 0.0000054 -0.0000006 0.0000212 0.0000208 0.0000549 -0.0001859 + 13 14 15 16 17 + 1 -0.0001679 -0.0000046 0.0000039 0.0000290 0.0000041 + 2 -0.0002154 0.0000311 -0.0000021 -0.0000001 0.0000168 + 3 0.0000616 -0.0000054 0.0000086 0.0000133 0.0000064 + Max gradient component = 9.510E-04 + RMS gradient = 1.639E-04 + Gradient time: CPU 121.46 s wall 121.42 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6666969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4717916035 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1864367412 2.91E-05 + 2 -272.1857886842 3.79E-06 + 3 -272.1857889116 2.30E-06 + 4 -272.1857889693 8.42E-07 + 5 -272.1857889770 3.52E-07 + 6 -272.1857889790 1.09E-07 + 7 -272.1857889798 3.86E-08 + 8 -272.1857889799 1.54E-08 + 9 -272.1857889798 7.42E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1029.72 s wall 1033.26 s + SCF energy in the final basis set = -272.1857889798 + Total energy in the final basis set = -272.1857889798 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.291 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.357 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.056 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.561 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.163 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.621 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.268 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.721 + 1.833 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.011 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.341 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.538 3.568 3.587 3.599 3.638 3.662 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.346 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.608 + 5.628 5.642 5.660 5.684 6.169 6.368 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.285 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680085 -0.028825 + 2 C -0.194419 0.649790 + 3 C -0.601357 -0.026573 + 4 C -0.048209 -0.067826 + 5 C -0.619049 0.004118 + 6 O -0.299206 0.368101 + 7 H 0.208373 0.041667 + 8 H 0.247251 0.012945 + 9 H 0.215242 0.002972 + 10 H 0.287762 -0.036724 + 11 H 0.196302 0.006722 + 12 H 0.197212 0.028403 + 13 H 0.226019 0.005736 + 14 H 0.230136 0.027280 + 15 H 0.227898 0.005099 + 16 H 0.195975 0.000958 + 17 H 0.210154 0.006156 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9546 Y -2.8580 Z 0.4036 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5945 XY -3.9875 YY -43.8478 + XZ 1.1500 YZ 0.6618 ZZ -39.0434 + Octopole Moments (Debye-Ang^2) + XXX 1.6683 XXY -4.1297 XYY -6.0946 + YYY -3.0023 XXZ 0.8083 XYZ 1.2802 + YYZ -0.0461 XZZ 1.0567 YZZ 1.0528 + ZZZ -0.6212 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.6054 XXXY -0.4650 XXYY -157.6160 + XYYY -4.3065 YYYY -354.3207 XXXZ 9.5098 + XXYZ 1.7234 XYYZ 1.6367 YYYZ -0.8843 + XXZZ -107.0433 XYZZ 0.4924 YYZZ -74.8589 + XZZZ -2.9662 YZZZ 0.7954 ZZZZ -90.8056 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6547621 1.6674145 5.7413196 -1.3921075 -5.7464084 -5.9247583 + 2 6.6853682 0.4902012 -5.2976046 2.5640081 5.3865156 -13.5802087 + 3 -1.1523497 3.8239431 -1.0480518 -5.0830996 0.9417837 3.6176101 + 7 8 9 10 11 12 + 1 2.1285358 0.3100512 -0.4989369 -0.1500569 0.8699903 2.2077313 + 2 0.9376574 0.8174061 2.0815837 0.0016673 -0.4877468 -0.4475941 + 3 0.3332695 -2.1025576 0.7466202 2.4826365 -2.0846322 0.7131339 + 13 14 15 16 17 + 1 -0.0507887 0.3008025 -0.7174092 -0.0862523 -2.3138892 + 2 -2.2154472 0.0369874 0.6550994 2.1169696 0.2551372 + 3 0.4324459 -2.4510549 2.1091108 -0.7323384 -0.5464695 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6547621 1.6674145 5.7413196 -1.3921075 -5.7464084 -5.9247583 + 2 6.6853682 0.4902012 -5.2976046 2.5640081 5.3865156 -13.5802087 + 3 -1.1523497 3.8239431 -1.0480518 -5.0830996 0.9417837 3.6176101 + 7 8 9 10 11 12 + 1 2.1285358 0.3100512 -0.4989369 -0.1500569 0.8699903 2.2077313 + 2 0.9376574 0.8174061 2.0815837 0.0016673 -0.4877468 -0.4475941 + 3 0.3332695 -2.1025576 0.7466202 2.4826365 -2.0846322 0.7131339 + 13 14 15 16 17 + 1 -0.0507887 0.3008025 -0.7174092 -0.0862523 -2.3138892 + 2 -2.2154472 0.0369874 0.6550994 2.1169696 0.2551372 + 3 0.4324459 -2.4510549 2.1091108 -0.7323384 -0.5464695 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4894207 -6.3931458 -8.6011829 4.2635305 9.5620292 12.0332046 + 2 -8.9327623 -2.0308476 6.9356265 -8.3925276 -7.2719464 28.5931279 + 3 0.9795886 -5.6966983 2.1987433 9.8019669 -1.3824536 -8.6264001 + 7 8 9 10 11 12 + 1 -6.3871635 -0.1858350 2.4787060 1.6127151 -2.0025183 -6.3788271 + 2 -2.2583313 -1.9097224 -5.7918123 0.3415853 1.0921642 1.0139973 + 3 -1.0067896 6.2057342 -2.0924700 -7.7943637 6.1964650 -2.1509957 + 13 14 15 16 17 + 1 1.1881949 -1.9982038 1.2303101 -0.7881940 6.8558007 + 2 6.4989479 0.1239177 -1.6737317 -6.1349183 -0.2027669 + 3 -1.3017843 7.1668294 -6.4230792 2.0680508 1.8576565 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784654 0.1141216 -0.2123621 0.0400776 0.1442347 -0.2045442 + 2 -0.3323627 0.0798507 0.2557583 0.7024547 -0.2209185 -0.9311703 + 3 0.0912151 -0.1149661 -0.0063322 -0.1994958 -0.0269125 0.4426740 + 7 8 9 10 11 12 + 1 0.4845417 -0.0518936 -0.2734257 -0.1604918 0.0648712 0.4536080 + 2 0.0960196 0.0486671 0.3715596 -0.0334519 -0.0063328 -0.0134330 + 3 0.0942658 -0.4616947 0.1756899 0.4728585 -0.4688412 0.1850705 + 13 14 15 16 17 + 1 -0.2055142 0.1991372 0.0024781 0.1718531 -0.4882262 + 2 -0.4405296 0.0059004 0.0524864 0.4208132 -0.0553112 + 3 0.1101221 -0.4434506 0.4804778 -0.1708523 -0.1598283 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9005749 4.6365536 3.0313693 -2.9171320 -3.9304335 -5.9313087 + 2 2.5189755 1.4742446 -1.8461991 5.2191494 2.0584422 -14.2038026 + 3 0.0995231 1.9595663 -1.1462420 -4.5374383 0.4610457 4.6277347 + 7 8 9 10 11 12 + 1 3.8578704 -0.0808966 -1.7533053 -1.3322993 1.0800199 3.7973835 + 2 1.2417988 1.0537175 3.4038919 -0.3164548 -0.6008247 -0.5559945 + 3 0.5953021 -3.7217024 1.2001376 4.9277657 -3.7241842 1.2849476 + 13 14 15 16 17 + 1 -0.9665846 1.5323957 -0.5158335 0.7310069 -4.1393807 + 2 -3.9201604 -0.1676716 0.9767744 3.6704256 -0.0063121 + 3 0.7779857 -4.3492733 3.9178798 -1.1937622 -1.1792857 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9005749 4.6365536 3.0313693 -2.9171320 -3.9304335 -5.9313087 + 2 2.5189755 1.4742446 -1.8461991 5.2191494 2.0584422 -14.2038026 + 3 0.0995231 1.9595663 -1.1462420 -4.5374383 0.4610457 4.6277347 + 7 8 9 10 11 12 + 1 3.8578704 -0.0808966 -1.7533053 -1.3322993 1.0800199 3.7973835 + 2 1.2417988 1.0537175 3.4038919 -0.3164548 -0.6008247 -0.5559945 + 3 0.5953021 -3.7217024 1.2001376 4.9277657 -3.7241842 1.2849476 + 13 14 15 16 17 + 1 -0.9665846 1.5323957 -0.5158335 0.7310069 -4.1393807 + 2 -3.9201604 -0.1676716 0.9767744 3.6704256 -0.0063121 + 3 0.7779857 -4.3492733 3.9178798 -1.1937622 -1.1792857 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124290 -0.0247985 0.0399071 0.0058288 -0.0294598 0.0273809 + 2 0.0608156 -0.0136704 -0.0475935 -0.0930929 0.0479196 0.1220155 + 3 -0.0179982 0.0280456 0.0019029 0.0180577 0.0065252 -0.0615945 + 7 8 9 10 11 12 + 1 -0.0837471 0.0085797 0.0469672 0.0301250 -0.0122939 -0.0794457 + 2 -0.0171604 -0.0100602 -0.0651560 0.0066497 0.0027297 0.0030121 + 3 -0.0160418 0.0802188 -0.0299623 -0.0888799 0.0811476 -0.0320049 + 13 14 15 16 17 + 1 0.0348885 -0.0341369 0.0004592 -0.0283843 0.0857009 + 2 0.0773515 0.0008930 -0.0106306 -0.0732910 0.0092685 + 3 -0.0188249 0.0769400 -0.0843803 0.0289156 0.0279333 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001201 0.0001454 -0.0009491 0.0001973 -0.0000378 -0.0000257 + 2 0.0000343 -0.0002215 -0.0000124 -0.0000083 0.0000125 -0.0000383 + 3 -0.0000211 -0.0001095 0.0000203 -0.0000092 -0.0000115 0.0000241 + 7 8 9 10 11 12 + 1 0.0000374 0.0000058 0.0000054 -0.0000080 0.0000692 0.0004501 + 2 -0.0000158 0.0000081 0.0000668 -0.0000043 -0.0000105 -0.0000122 + 3 0.0000059 -0.0000018 0.0000154 0.0000172 -0.0000450 0.0001515 + 13 14 15 16 17 + 1 0.0001958 -0.0000052 0.0000047 0.0000293 0.0000056 + 2 0.0001622 0.0000268 -0.0000020 -0.0000009 0.0000155 + 3 -0.0000555 -0.0000094 0.0000089 0.0000134 0.0000063 + Max gradient component = 9.491E-04 + RMS gradient = 1.629E-04 + Gradient time: CPU 122.61 s wall 122.55 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0817328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4726271858 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858547249 1.89E-05 + 2 -272.1857887029 2.68E-06 + 3 -272.1857888056 1.59E-06 + 4 -272.1857888319 7.14E-07 + 5 -272.1857888368 1.98E-07 + 6 -272.1857888373 5.53E-08 + 7 -272.1857888375 2.56E-08 + 8 -272.1857888372 9.43E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 915.83 s wall 924.75 s + SCF energy in the final basis set = -272.1857888372 + Total energy in the final basis set = -272.1857888372 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.224 0.248 0.254 0.273 + 0.287 0.291 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.595 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.252 3.256 3.287 3.310 3.333 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.015 4.036 4.055 4.082 4.120 4.126 4.149 4.156 + 4.178 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.462 4.479 + 4.510 4.545 4.551 4.561 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.163 5.236 5.290 5.368 + 5.394 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.268 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.218 0.221 0.224 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.394 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.587 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.389 4.390 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.636 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.165 24.285 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680070 -0.028831 + 2 C -0.194305 0.649845 + 3 C -0.601123 -0.026610 + 4 C -0.048164 -0.067765 + 5 C -0.619170 0.004105 + 6 O -0.299269 0.368022 + 7 H 0.208383 0.041680 + 8 H 0.247193 0.012933 + 9 H 0.215307 0.002982 + 10 H 0.287722 -0.036746 + 11 H 0.196211 0.006727 + 12 H 0.196925 0.028484 + 13 H 0.226239 0.005686 + 14 H 0.230095 0.027258 + 15 H 0.227913 0.005102 + 16 H 0.195961 0.000959 + 17 H 0.210152 0.006168 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9552 Y -2.8582 Z 0.4036 + Tot 3.4864 + Quadrupole Moments (Debye-Ang) + XX -39.5978 XY -3.9866 YY -43.8443 + XZ 1.1485 YZ 0.6609 ZZ -39.0447 + Octopole Moments (Debye-Ang^2) + XXX 1.6627 XXY -4.1406 XYY -6.1027 + YYY -3.0124 XXZ 0.8139 XYZ 1.2803 + YYZ -0.0490 XZZ 1.0528 YZZ 1.0470 + ZZZ -0.6212 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5697 XXXY -0.4307 XXYY -157.6208 + XYYY -4.3018 YYYY -354.3358 XXXZ 9.4900 + XXYZ 1.7260 XYYZ 1.6381 YYYZ -0.8904 + XXZZ -107.0328 XYZZ 0.4984 YYZZ -74.8687 + XZZZ -2.9712 YZZZ 0.7905 ZZZZ -90.8119 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6555940 1.6716103 5.7393209 -1.3925332 -5.7463990 -5.9259872 + 2 6.6844912 0.4913936 -5.2986889 2.5647326 5.3867590 -13.5798739 + 3 -1.1523350 3.8231986 -1.0476826 -5.0831988 0.9417901 3.6177221 + 7 8 9 10 11 12 + 1 2.1285471 0.3101504 -0.4988760 -0.1498994 0.8711933 2.2057814 + 2 0.9374672 0.8173359 2.0815480 0.0018231 -0.4865014 -0.4463892 + 3 0.3332490 -2.1024960 0.7466107 2.4826354 -2.0840820 0.7117206 + 13 14 15 16 17 + 1 -0.0517529 0.3007836 -0.7174051 -0.0862320 -2.3138962 + 2 -2.2184936 0.0371104 0.6551325 2.1169928 0.2551608 + 3 0.4336754 -2.4511157 2.1091173 -0.7323385 -0.5464704 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6555940 1.6716103 5.7393209 -1.3925332 -5.7463990 -5.9259872 + 2 6.6844912 0.4913936 -5.2986889 2.5647326 5.3867590 -13.5798739 + 3 -1.1523350 3.8231986 -1.0476826 -5.0831988 0.9417901 3.6177221 + 7 8 9 10 11 12 + 1 2.1285471 0.3101504 -0.4988760 -0.1498994 0.8711933 2.2057814 + 2 0.9374672 0.8173359 2.0815480 0.0018231 -0.4865014 -0.4463892 + 3 0.3332490 -2.1024960 0.7466107 2.4826354 -2.0840820 0.7117206 + 13 14 15 16 17 + 1 -0.0517529 0.3007836 -0.7174051 -0.0862320 -2.3138962 + 2 -2.2184936 0.0371104 0.6551325 2.1169928 0.2551608 + 3 0.4336754 -2.4511157 2.1091173 -0.7323385 -0.5464704 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4895027 -6.4061102 -8.5854458 4.2644620 9.5612914 12.0352300 + 2 -8.9328971 -2.0364939 6.9510797 -8.3941550 -7.2724677 28.5923768 + 3 0.9795749 -5.6918501 2.1951594 9.8012390 -1.3819275 -8.6264603 + 7 8 9 10 11 12 + 1 -6.3869416 -0.1861979 2.4787365 1.6121768 -2.0107336 -6.3747288 + 2 -2.2580925 -1.9097725 -5.7923840 0.3415657 1.0846191 1.0075324 + 3 -1.0070760 6.2054768 -2.0922868 -7.7939607 6.1945275 -2.1457765 + 13 14 15 16 17 + 1 1.1882131 -1.9982698 1.2302146 -0.7881526 6.8557587 + 2 6.5066074 0.1238470 -1.6737645 -6.1348502 -0.2027508 + 3 -1.3058439 7.1666592 -6.4230512 2.0679129 1.8576833 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785503 0.1145597 -0.2128728 0.0400824 0.1442762 -0.2045400 + 2 -0.3322284 0.0801079 0.2550018 0.7024992 -0.2209360 -0.9311678 + 3 0.0911992 -0.1152018 -0.0062181 -0.1994018 -0.0269575 0.4426664 + 7 8 9 10 11 12 + 1 0.4845326 -0.0518793 -0.2734385 -0.1604808 0.0654618 0.4532047 + 2 0.0960229 0.0486664 0.3716076 -0.0334689 -0.0057732 -0.0129249 + 3 0.0942892 -0.4616897 0.1756799 0.4728406 -0.4686684 0.1846367 + 13 14 15 16 17 + 1 -0.2056122 0.1991460 0.0024830 0.1718472 -0.4882197 + 2 -0.4412813 0.0058993 0.0524848 0.4208058 -0.0553152 + 3 0.1104761 -0.4434533 0.4804738 -0.1708424 -0.1598288 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8999404 4.6449196 3.0190236 -2.9176707 -3.9297412 -5.9321102 + 2 2.5198107 1.4782903 -1.8589112 5.2200162 2.0587364 -14.2033792 + 3 0.0995166 1.9556415 -1.1431542 -4.5366903 0.4605501 4.6276868 + 7 8 9 10 11 12 + 1 3.8576479 -0.0806450 -1.7533882 -1.3319276 1.0864756 3.7950786 + 2 1.2417537 1.0538413 3.4044481 -0.3165614 -0.5950641 -0.5512253 + 3 0.5955892 -3.7215110 1.1999781 4.9273818 -3.7228647 1.2813100 + 13 14 15 16 17 + 1 -0.9659396 1.5324712 -0.5157460 0.7309497 -4.1393381 + 2 -3.9248020 -0.1677223 0.9767752 3.6703407 -0.0063473 + 3 0.7806958 -4.3490342 3.9178485 -1.1936326 -1.1793114 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8999404 4.6449196 3.0190236 -2.9176707 -3.9297412 -5.9321102 + 2 2.5198107 1.4782903 -1.8589112 5.2200162 2.0587364 -14.2033792 + 3 0.0995166 1.9556415 -1.1431542 -4.5366903 0.4605501 4.6276868 + 7 8 9 10 11 12 + 1 3.8576479 -0.0806450 -1.7533882 -1.3319276 1.0864756 3.7950786 + 2 1.2417537 1.0538413 3.4044481 -0.3165614 -0.5950641 -0.5512253 + 3 0.5955892 -3.7215110 1.1999781 4.9273818 -3.7228647 1.2813100 + 13 14 15 16 17 + 1 -0.9659396 1.5324712 -0.5157460 0.7309497 -4.1393381 + 2 -3.9248020 -0.1677223 0.9767752 3.6703407 -0.0063473 + 3 0.7806958 -4.3490342 3.9178485 -1.1936326 -1.1793114 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124523 -0.0249161 0.0400425 0.0058326 -0.0294693 0.0273760 + 2 0.0607909 -0.0137157 -0.0474375 -0.0930966 0.0479199 0.1220126 + 3 -0.0179988 0.0281027 0.0018652 0.0180440 0.0065325 -0.0615919 + 7 8 9 10 11 12 + 1 -0.0837455 0.0085769 0.0469691 0.0301214 -0.0124186 -0.0793670 + 2 -0.0171609 -0.0100613 -0.0651665 0.0066534 0.0026136 0.0029100 + 3 -0.0160467 0.0802181 -0.0299596 -0.0888744 0.0811141 -0.0319151 + 13 14 15 16 17 + 1 0.0349083 -0.0341374 0.0004581 -0.0283832 0.0856997 + 2 0.0774935 0.0008944 -0.0106302 -0.0732893 0.0092695 + 3 -0.0188940 0.0769361 -0.0843794 0.0289137 0.0279335 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000663 0.0000633 0.0000683 0.0001731 -0.0000419 -0.0000313 + 2 -0.0000326 -0.0004177 0.0010440 -0.0000035 0.0000116 -0.0000315 + 3 -0.0000432 -0.0001090 -0.0000304 -0.0000079 -0.0000122 0.0000230 + 7 8 9 10 11 12 + 1 0.0000405 0.0000052 0.0000030 -0.0000097 -0.0000215 -0.0000311 + 2 -0.0000096 0.0000098 0.0000532 0.0000119 -0.0001059 -0.0000971 + 3 0.0000047 -0.0000018 0.0000224 0.0000226 0.0000264 -0.0000242 + 13 14 15 16 17 + 1 -0.0001833 -0.0000063 0.0000045 0.0000291 0.0000044 + 2 -0.0004761 0.0000289 -0.0000022 -0.0000002 0.0000169 + 3 0.0001094 -0.0000079 0.0000089 0.0000131 0.0000062 + Max gradient component = 1.044E-03 + RMS gradient = 1.789E-04 + Gradient time: CPU 122.96 s wall 123.17 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0797328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4926610290 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1850162912 3.16E-05 + 2 -272.1857887596 3.98E-06 + 3 -272.1857889561 2.59E-06 + 4 -272.1857890298 7.00E-07 + 5 -272.1857890344 3.41E-07 + 6 -272.1857890355 1.07E-07 + 7 -272.1857890354 2.27E-08 + 8 -272.1857890355 9.42E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 914.48 s wall 923.74 s + SCF energy in the final basis set = -272.1857890355 + Total energy in the final basis set = -272.1857890355 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.430 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.288 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.117 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.769 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.014 4.037 4.055 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.969 24.140 24.161 24.270 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.528 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.877 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.341 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.171 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.346 4.353 4.388 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.597 4.602 4.637 4.662 4.708 + 4.867 4.890 5.013 5.089 5.126 5.206 5.269 5.303 + 5.378 5.440 5.504 5.513 5.536 5.568 5.595 5.607 + 5.627 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.287 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680192 -0.028833 + 2 C -0.194051 0.649637 + 3 C -0.602003 -0.026647 + 4 C -0.048052 -0.067777 + 5 C -0.619133 0.004106 + 6 O -0.299221 0.367988 + 7 H 0.208376 0.041675 + 8 H 0.247286 0.012934 + 9 H 0.215230 0.002977 + 10 H 0.287865 -0.036759 + 11 H 0.196511 0.006758 + 12 H 0.197138 0.028672 + 13 H 0.226083 0.005773 + 14 H 0.230121 0.027278 + 15 H 0.227894 0.005099 + 16 H 0.195975 0.000958 + 17 H 0.210173 0.006162 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9549 Y -2.8573 Z 0.4037 + Tot 3.4855 + Quadrupole Moments (Debye-Ang) + XX -39.5963 XY -3.9904 YY -43.8464 + XZ 1.1485 YZ 0.6628 ZZ -39.0437 + Octopole Moments (Debye-Ang^2) + XXX 1.6620 XXY -4.1191 XYY -6.1061 + YYY -2.9838 XXZ 0.8139 XYZ 1.2774 + YYZ -0.0438 XZZ 1.0526 YZZ 1.0573 + ZZZ -0.6220 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5585 XXXY -0.5175 XXYY -157.5776 + XYYY -4.3613 YYYY -354.2484 XXXZ 9.4911 + XXYZ 1.7318 XYYZ 1.6307 YYYZ -0.8788 + XXZZ -107.0303 XYZZ 0.4781 YYZZ -74.8478 + XZZZ -2.9704 YZZZ 0.7995 ZZZZ -90.8064 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6550407 1.6641758 5.7455672 -1.3932785 -5.7468087 -5.9256232 + 2 6.6868004 0.4964418 -5.3027635 2.5640281 5.3866817 -13.5809071 + 3 -1.1523699 3.8277773 -1.0504810 -5.0832821 0.9418078 3.6176990 + 7 8 9 10 11 12 + 1 2.1286514 0.3100827 -0.4989385 -0.1501435 0.8712223 2.2058797 + 2 0.9377435 0.8175442 2.0816819 0.0017554 -0.4890214 -0.4488976 + 3 0.3332819 -2.1026486 0.7466376 2.4829688 -2.0843401 0.7117640 + 13 14 15 16 17 + 1 -0.0487991 0.3006547 -0.7174587 -0.0862971 -2.3139271 + 2 -2.2153567 0.0369930 0.6551200 2.1170116 0.2551447 + 3 0.4320572 -2.4511922 2.1091365 -0.7323445 -0.5464717 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6550407 1.6641758 5.7455672 -1.3932785 -5.7468087 -5.9256232 + 2 6.6868004 0.4964418 -5.3027635 2.5640281 5.3866817 -13.5809071 + 3 -1.1523699 3.8277773 -1.0504810 -5.0832821 0.9418078 3.6176990 + 7 8 9 10 11 12 + 1 2.1286514 0.3100827 -0.4989385 -0.1501435 0.8712223 2.2058797 + 2 0.9377435 0.8175442 2.0816819 0.0017554 -0.4890214 -0.4488976 + 3 0.3332819 -2.1026486 0.7466376 2.4829688 -2.0843401 0.7117640 + 13 14 15 16 17 + 1 -0.0487991 0.3006547 -0.7174587 -0.0862971 -2.3139271 + 2 -2.2153567 0.0369930 0.6551200 2.1170116 0.2551447 + 3 0.4320572 -2.4511922 2.1091365 -0.7323445 -0.5464717 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4905795 -6.3933084 -8.5905684 4.2652194 9.5619436 12.0344064 + 2 -8.9353646 -2.0359095 6.9251863 -8.3931591 -7.2719094 28.5948928 + 3 0.9806907 -5.7083168 2.2054279 9.8029855 -1.3829120 -8.6267592 + 7 8 9 10 11 12 + 1 -6.3873603 -0.1858978 2.4787681 1.6126050 -2.0094660 -6.3755905 + 2 -2.2586700 -1.9099468 -5.7920762 0.3422244 1.0990951 1.0209002 + 3 -1.0065569 6.2060596 -2.0925173 -7.7957681 6.1959779 -2.1473078 + 13 14 15 16 17 + 1 1.1795002 -1.9980061 1.2305490 -0.7880971 6.8558824 + 2 6.5023859 0.1239783 -1.6738026 -6.1350733 -0.2027514 + 3 -1.3008631 7.1671265 -6.4230990 2.0681304 1.8577018 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784367 0.1144976 -0.2137104 0.0401403 0.1442819 -0.2045316 + 2 -0.3323769 0.0794696 0.2574693 0.7025338 -0.2209431 -0.9312020 + 3 0.0911597 -0.1146363 -0.0062625 -0.1995099 -0.0268874 0.4426869 + 7 8 9 10 11 12 + 1 0.4845349 -0.0518921 -0.2734350 -0.1604668 0.0653981 0.4531975 + 2 0.0960298 0.0486641 0.3715733 -0.0335204 -0.0068749 -0.0139809 + 3 0.0942467 -0.4617049 0.1756969 0.4729267 -0.4687733 0.1847024 + 13 14 15 16 17 + 1 -0.2048079 0.1991398 0.0024684 0.1718485 -0.4882265 + 2 -0.4407310 0.0058985 0.0524876 0.4208148 -0.0553116 + 3 0.1100266 -0.4434574 0.4804733 -0.1708562 -0.1598310 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9014183 4.6393146 3.0184992 -2.9177559 -3.9299839 -5.9316563 + 2 2.5201947 1.4738977 -1.8329642 5.2196791 2.0582599 -14.2048201 + 3 0.0984932 1.9672769 -1.1505615 -4.5382693 0.4614609 4.6279873 + 7 8 9 10 11 12 + 1 3.8579564 -0.0808682 -1.7533546 -1.3321261 1.0852356 3.7958885 + 2 1.2420420 1.0538030 3.4040461 -0.3171181 -0.6059604 -0.5610800 + 3 0.5950729 -3.7219261 1.2001594 4.9287771 -3.7240171 1.2827666 + 13 14 15 16 17 + 1 -0.9604301 1.5323440 -0.5160159 0.7309584 -4.1394240 + 2 -3.9232716 -0.1677346 0.9768240 3.6705374 -0.0063349 + 3 0.7774845 -4.3494231 3.9178770 -1.1938323 -1.1793263 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9014183 4.6393146 3.0184992 -2.9177559 -3.9299839 -5.9316563 + 2 2.5201947 1.4738977 -1.8329642 5.2196791 2.0582599 -14.2048201 + 3 0.0984932 1.9672769 -1.1505615 -4.5382693 0.4614609 4.6279873 + 7 8 9 10 11 12 + 1 3.8579564 -0.0808682 -1.7533546 -1.3321261 1.0852356 3.7958885 + 2 1.2420420 1.0538030 3.4040461 -0.3171181 -0.6059604 -0.5610800 + 3 0.5950729 -3.7219261 1.2001594 4.9287771 -3.7240171 1.2827666 + 13 14 15 16 17 + 1 -0.9604301 1.5323440 -0.5160159 0.7309584 -4.1394240 + 2 -3.9232716 -0.1677346 0.9768240 3.6705374 -0.0063349 + 3 0.7774845 -4.3494231 3.9178770 -1.1938323 -1.1793263 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124224 -0.0248333 0.0401517 0.0058237 -0.0294719 0.0273761 + 2 0.0608147 -0.0136654 -0.0478667 -0.0931027 0.0479245 0.1220186 + 3 -0.0179838 0.0279359 0.0019265 0.0180665 0.0065195 -0.0615965 + 7 8 9 10 11 12 + 1 -0.0837456 0.0085794 0.0469677 0.0301206 -0.0124016 -0.0793779 + 2 -0.0171632 -0.0100603 -0.0651571 0.0066600 0.0028384 0.0031244 + 3 -0.0160380 0.0802195 -0.0299623 -0.0888890 0.0811361 -0.0319369 + 13 14 15 16 17 + 1 0.0347465 -0.0341360 0.0004612 -0.0283835 0.0857005 + 2 0.0773946 0.0008936 -0.0106309 -0.0732914 0.0092687 + 3 -0.0188079 0.0769394 -0.0843791 0.0289164 0.0279338 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001349 -0.0001538 -0.0000607 0.0001489 -0.0000389 -0.0000286 + 2 0.0000683 0.0002342 -0.0009387 -0.0000207 0.0000135 -0.0000179 + 3 -0.0000102 0.0000371 0.0000493 -0.0000094 -0.0000112 0.0000174 + 7 8 9 10 11 12 + 1 0.0000369 0.0000040 0.0000078 -0.0000108 -0.0000117 -0.0000027 + 2 -0.0000179 0.0000043 0.0000680 0.0000013 0.0000768 0.0000660 + 3 0.0000066 -0.0000005 0.0000142 0.0000155 -0.0000165 -0.0000117 + 13 14 15 16 17 + 1 0.0002096 -0.0000035 0.0000041 0.0000291 0.0000053 + 2 0.0004212 0.0000289 -0.0000019 -0.0000008 0.0000155 + 3 -0.0001027 -0.0000068 0.0000087 0.0000137 0.0000065 + Max gradient component = 9.387E-04 + RMS gradient = 1.577E-04 + Gradient time: CPU 121.96 s wall 122.12 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0718925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4806567420 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1861760214 2.22E-05 + 2 -272.1857887639 2.79E-06 + 3 -272.1857888597 1.82E-06 + 4 -272.1857888982 4.71E-07 + 5 -272.1857889006 2.27E-07 + 6 -272.1857889013 8.75E-08 + 7 -272.1857889017 2.29E-08 + 8 -272.1857889013 9.04E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 916.76 s wall 922.38 s + SCF energy in the final basis set = -272.1857889013 + Total energy in the final basis set = -272.1857889013 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.595 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.414 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.849 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.178 4.190 4.211 4.243 4.258 4.279 4.289 4.307 + 4.338 4.380 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.620 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.527 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.738 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.023 4.045 4.064 4.103 4.120 4.136 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.346 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.636 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.608 + 5.627 5.643 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680252 -0.028857 + 2 C -0.193879 0.649785 + 3 C -0.601801 -0.026607 + 4 C -0.048228 -0.067743 + 5 C -0.619027 0.004098 + 6 O -0.299270 0.367977 + 7 H 0.208399 0.041689 + 8 H 0.247243 0.012929 + 9 H 0.215251 0.002983 + 10 H 0.287892 -0.036753 + 11 H 0.196658 0.006685 + 12 H 0.196864 0.028585 + 13 H 0.226054 0.005737 + 14 H 0.230082 0.027258 + 15 H 0.227894 0.005103 + 16 H 0.195957 0.000959 + 17 H 0.210164 0.006172 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9552 Y -2.8578 Z 0.4040 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.5991 XY -3.9887 YY -43.8472 + XZ 1.1471 YZ 0.6623 ZZ -39.0413 + Octopole Moments (Debye-Ang^2) + XXX 1.6688 XXY -4.1312 XYY -6.1030 + YYY -2.9994 XXZ 0.8126 XYZ 1.2780 + YYZ -0.0513 XZZ 1.0478 YZZ 1.0546 + ZZZ -0.6332 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.6046 XXXY -0.4669 XXYY -157.6069 + XYYY -4.3290 YYYY -354.3111 XXXZ 9.5054 + XXYZ 1.7259 XYYZ 1.6412 YYYZ -0.9011 + XXZZ -107.0225 XYZZ 0.4830 YYZZ -74.8545 + XZZZ -2.9550 YZZZ 0.7842 ZZZZ -90.7990 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553148 1.6694403 5.7414048 -1.3930467 -5.7465885 -5.9257046 + 2 6.6856622 0.4916271 -5.2993274 2.5644221 5.3867115 -13.5803790 + 3 -1.1517534 3.8275233 -1.0522193 -5.0827937 0.9419558 3.6182416 + 7 8 9 10 11 12 + 1 2.1285952 0.3101019 -0.4989032 -0.1498559 0.8716298 2.2044431 + 2 0.9375888 0.8175163 2.0816015 0.0016227 -0.4876320 -0.4476650 + 3 0.3333402 -2.1025334 0.7466614 2.4827326 -2.0866932 0.7123847 + 13 14 15 16 17 + 1 -0.0498541 0.3006200 -0.7174158 -0.0862676 -2.3139133 + 2 -2.2161140 0.0370900 0.6551166 2.1170052 0.2551534 + 3 0.4339160 -2.4511293 2.1091433 -0.7323199 -0.5464566 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553148 1.6694403 5.7414048 -1.3930467 -5.7465885 -5.9257046 + 2 6.6856622 0.4916271 -5.2993274 2.5644221 5.3867115 -13.5803790 + 3 -1.1517534 3.8275233 -1.0522193 -5.0827937 0.9419558 3.6182416 + 7 8 9 10 11 12 + 1 2.1285952 0.3101019 -0.4989032 -0.1498559 0.8716298 2.2044431 + 2 0.9375888 0.8175163 2.0816015 0.0016227 -0.4876320 -0.4476650 + 3 0.3333402 -2.1025334 0.7466614 2.4827326 -2.0866932 0.7123847 + 13 14 15 16 17 + 1 -0.0498541 0.3006200 -0.7174158 -0.0862676 -2.3139133 + 2 -2.2161140 0.0370900 0.6551166 2.1170052 0.2551534 + 3 0.4339160 -2.4511293 2.1091433 -0.7323199 -0.5464566 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4893085 -6.4030474 -8.5869274 4.2653202 9.5609684 12.0344431 + 2 -8.9335298 -2.0304016 6.9360675 -8.3941163 -7.2720757 28.5936993 + 3 0.9799590 -5.7108999 2.2203896 9.8025565 -1.3836759 -8.6277723 + 7 8 9 10 11 12 + 1 -6.3870810 -0.1861819 2.4787358 1.6131496 -2.0119035 -6.3701899 + 2 -2.2584614 -1.9100489 -5.7918974 0.3403668 1.0915443 1.0147656 + 3 -1.0067632 6.2056325 -2.0924335 -7.7952054 6.2002412 -2.1515395 + 13 14 15 16 17 + 1 1.1820303 -1.9980538 1.2303799 -0.7880961 6.8557622 + 2 6.5016420 0.1239722 -1.6738052 -6.1350084 -0.2027132 + 3 -1.3101121 7.1669903 -6.4230453 2.0679869 1.8576909 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785251 0.1146116 -0.2132056 0.0401107 0.1443052 -0.2045229 + 2 -0.3323115 0.0796112 0.2560979 0.7025323 -0.2209374 -0.9311904 + 3 0.0910983 -0.1144092 -0.0070615 -0.1995607 -0.0268643 0.4426909 + 7 8 9 10 11 12 + 1 0.4845171 -0.0518753 -0.2734358 -0.1605485 0.0655835 0.4528135 + 2 0.0960337 0.0486684 0.3715676 -0.0333825 -0.0062986 -0.0134845 + 3 0.0942508 -0.4616849 0.1756860 0.4729574 -0.4692449 0.1850538 + 13 14 15 16 17 + 1 -0.2050799 0.1991493 0.0024748 0.1718442 -0.4882171 + 2 -0.4407807 0.0058905 0.0524883 0.4208120 -0.0553162 + 3 0.1107543 -0.4434554 0.4804695 -0.1708492 -0.1598311 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8999602 4.6439252 3.0186326 -2.9180618 -3.9292483 -5.9316222 + 2 2.5193998 1.4726357 -1.8451814 5.2202541 2.0583909 -14.2041671 + 3 0.0986576 1.9696550 -1.1621620 -4.5382819 0.4620564 4.6284565 + 7 8 9 10 11 12 + 1 3.8577520 -0.0806172 -1.7533585 -1.3328559 1.0871613 3.7920274 + 2 1.2419895 1.0539337 3.4039517 -0.3152762 -0.6003238 -0.5566589 + 3 0.5952181 -3.7216312 1.2000645 4.9284166 -3.7260732 1.2859289 + 13 14 15 16 17 + 1 -0.9618201 1.5324150 -0.5158946 0.7309317 -4.1393269 + 2 -3.9220643 -0.1678179 0.9768293 3.6704817 -0.0063770 + 3 0.7842759 -4.3493520 3.9178204 -1.1937194 -1.1793303 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8999602 4.6439252 3.0186326 -2.9180618 -3.9292483 -5.9316222 + 2 2.5193998 1.4726357 -1.8451814 5.2202541 2.0583909 -14.2041671 + 3 0.0986576 1.9696550 -1.1621620 -4.5382819 0.4620564 4.6284565 + 7 8 9 10 11 12 + 1 3.8577520 -0.0806172 -1.7533585 -1.3328559 1.0871613 3.7920274 + 2 1.2419895 1.0539337 3.4039517 -0.3152762 -0.6003238 -0.5566589 + 3 0.5952181 -3.7216312 1.2000645 4.9284166 -3.7260732 1.2859289 + 13 14 15 16 17 + 1 -0.9618201 1.5324150 -0.5158946 0.7309317 -4.1393269 + 2 -3.9220643 -0.1678179 0.9768293 3.6704817 -0.0063770 + 3 0.7842759 -4.3493520 3.9178204 -1.1937194 -1.1793303 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124464 -0.0249049 0.0400865 0.0058306 -0.0294785 0.0273738 + 2 0.0608105 -0.0136341 -0.0476445 -0.0931051 0.0479230 0.1220166 + 3 -0.0179759 0.0279100 0.0020722 0.0180740 0.0065139 -0.0615963 + 7 8 9 10 11 12 + 1 -0.0837442 0.0085757 0.0469684 0.0301362 -0.0124385 -0.0792868 + 2 -0.0171639 -0.0100616 -0.0651569 0.0066317 0.0027187 0.0030257 + 3 -0.0160395 0.0802170 -0.0299607 -0.0888902 0.0812226 -0.0320023 + 13 14 15 16 17 + 1 0.0347969 -0.0341377 0.0004598 -0.0283829 0.0856991 + 2 0.0773963 0.0008958 -0.0106310 -0.0732908 0.0092697 + 3 -0.0189543 0.0769388 -0.0843786 0.0289151 0.0279340 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001122 0.0000249 -0.0000090 0.0001529 -0.0000417 -0.0000329 + 2 0.0000312 -0.0001617 0.0000121 -0.0000129 0.0000124 -0.0000206 + 3 -0.0000144 -0.0002208 0.0010190 -0.0000059 -0.0000141 0.0000204 + 7 8 9 10 11 12 + 1 0.0000391 0.0000032 0.0000068 0.0000255 0.0000326 -0.0001927 + 2 -0.0000133 0.0000079 0.0000665 -0.0000375 0.0000086 -0.0000172 + 3 0.0000064 0.0000000 0.0000178 0.0000112 -0.0005475 -0.0001742 + 13 14 15 16 17 + 1 0.0000732 -0.0000073 0.0000042 0.0000293 0.0000041 + 2 0.0000794 0.0000307 -0.0000021 -0.0000002 0.0000167 + 3 -0.0001202 -0.0000076 0.0000093 0.0000136 0.0000070 + Max gradient component = 1.019E-03 + RMS gradient = 1.750E-04 + Gradient time: CPU 122.17 s wall 122.19 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0698925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4846216704 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857969909 2.77E-05 + 2 -272.1857886764 3.86E-06 + 3 -272.1857888869 2.03E-06 + 4 -272.1857889392 4.42E-07 + 5 -272.1857889419 2.06E-07 + 6 -272.1857889427 1.01E-07 + 7 -272.1857889426 3.98E-08 + 8 -272.1857889432 9.82E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 912.88 s wall 921.82 s + SCF energy in the final basis set = -272.1857889432 + Total energy in the final basis set = -272.1857889432 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.421 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.182 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.467 5.517 5.564 5.593 5.604 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.430 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.278 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.394 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.526 1.545 1.552 1.561 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.601 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.341 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.388 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.581 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.537 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680010 -0.028806 + 2 C -0.194476 0.649698 + 3 C -0.601324 -0.026655 + 4 C -0.047988 -0.067794 + 5 C -0.619274 0.004112 + 6 O -0.299221 0.368026 + 7 H 0.208359 0.041666 + 8 H 0.247235 0.012938 + 9 H 0.215287 0.002976 + 10 H 0.287694 -0.036752 + 11 H 0.196064 0.006802 + 12 H 0.197199 0.028573 + 13 H 0.226269 0.005722 + 14 H 0.230134 0.027280 + 15 H 0.227913 0.005099 + 16 H 0.195979 0.000959 + 17 H 0.210160 0.006159 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9549 Y -2.8578 Z 0.4034 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5950 XY -3.9883 YY -43.8436 + XZ 1.1499 YZ 0.6614 ZZ -39.0470 + Octopole Moments (Debye-Ang^2) + XXX 1.6558 XXY -4.1285 XYY -6.1058 + YYY -2.9968 XXZ 0.8152 XYZ 1.2797 + YYZ -0.0415 XZZ 1.0576 YZZ 1.0497 + ZZZ -0.6099 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5236 XXXY -0.4814 XXYY -157.5915 + XYYY -4.3341 YYYY -354.2730 XXXZ 9.4757 + XXYZ 1.7319 XYYZ 1.6276 YYYZ -0.8681 + XXZZ -107.0406 XYZZ 0.4934 YYZZ -74.8620 + XZZZ -2.9865 YZZZ 0.8058 ZZZZ -90.8193 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553203 1.6663538 5.7434648 -1.3927648 -5.7466191 -5.9259057 + 2 6.6856273 0.4962058 -5.3021258 2.5643388 5.3867292 -13.5804021 + 3 -1.1529515 3.8234438 -1.0459193 -5.0836870 0.9416421 3.6171794 + 7 8 9 10 11 12 + 1 2.1286032 0.3101312 -0.4989112 -0.1501871 0.8707877 2.2072205 + 2 0.9376217 0.8173637 2.0816283 0.0019561 -0.4878900 -0.4476217 + 3 0.3331907 -2.1026110 0.7465869 2.4828715 -2.0817389 0.7110983 + 13 14 15 16 17 + 1 -0.0506926 0.3008183 -0.7174480 -0.0862614 -2.3139101 + 2 -2.2177321 0.0370135 0.6551358 2.1169992 0.2551520 + 3 0.4318119 -2.4511786 2.1091104 -0.7323631 -0.5464855 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553203 1.6663538 5.7434648 -1.3927648 -5.7466191 -5.9259057 + 2 6.6856273 0.4962058 -5.3021258 2.5643388 5.3867292 -13.5804021 + 3 -1.1529515 3.8234438 -1.0459193 -5.0836870 0.9416421 3.6171794 + 7 8 9 10 11 12 + 1 2.1286032 0.3101312 -0.4989112 -0.1501871 0.8707877 2.2072205 + 2 0.9376217 0.8173637 2.0816283 0.0019561 -0.4878900 -0.4476217 + 3 0.3331907 -2.1026110 0.7465869 2.4828715 -2.0817389 0.7110983 + 13 14 15 16 17 + 1 -0.0506926 0.3008183 -0.7174480 -0.0862614 -2.3139101 + 2 -2.2177321 0.0370135 0.6551358 2.1169992 0.2551520 + 3 0.4318119 -2.4511786 2.1091104 -0.7323631 -0.5464855 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4907730 -6.3963575 -8.5890721 4.2643303 9.5622682 12.0352012 + 2 -8.9347386 -2.0419849 6.9401954 -8.3932169 -7.2723070 28.5935866 + 3 0.9803046 -5.6892547 2.1801705 9.8016821 -1.3811727 -8.6254612 + 7 8 9 10 11 12 + 1 -6.3872216 -0.1859136 2.4787697 1.6116264 -2.0082986 -6.3801313 + 2 -2.2583015 -1.9096707 -5.7925632 0.3434231 1.0921678 1.0136704 + 3 -1.0068701 6.2059045 -2.0923702 -7.7945253 6.1902746 -2.1415454 + 13 14 15 16 17 + 1 1.1856728 -1.9982096 1.2303845 -0.7881547 6.8558790 + 2 6.5073525 0.1238547 -1.6737634 -6.1349144 -0.2027898 + 3 -1.2965897 7.1668068 -6.4231068 2.0680574 1.8576954 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784620 0.1144440 -0.2133779 0.0401140 0.1442526 -0.2045493 + 2 -0.3322929 0.0799663 0.2563727 0.7025022 -0.2209410 -0.9311811 + 3 0.0912606 -0.1154289 -0.0054183 -0.1993520 -0.0269800 0.4426633 + 7 8 9 10 11 12 + 1 0.4845506 -0.0518961 -0.2734378 -0.1603989 0.0652766 0.4535887 + 2 0.0960190 0.0486621 0.3716133 -0.0336068 -0.0063494 -0.0134217 + 3 0.0942851 -0.4617098 0.1756907 0.4728101 -0.4681966 0.1842849 + 13 14 15 16 17 + 1 -0.2053393 0.1991359 0.0024766 0.1718515 -0.4882291 + 2 -0.4412320 0.0059072 0.0524843 0.4208084 -0.0553106 + 3 0.1097478 -0.4434561 0.4804777 -0.1708495 -0.1598289 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9013973 4.6402900 3.0188900 -2.9173363 -3.9304783 -5.9321515 + 2 2.5206136 1.4795367 -1.8466910 5.2194583 2.0586103 -14.2040465 + 3 0.0993541 1.9532590 -1.1315460 -4.5366909 0.4599632 4.6272305 + 7 8 9 10 11 12 + 1 3.8578531 -0.0808960 -1.7533851 -1.3311923 1.0845508 3.7989398 + 2 1.2418068 1.0537110 3.4045430 -0.3184035 -0.6006992 -0.5556496 + 3 0.5954445 -3.7218067 1.2000727 4.9277440 -3.7208134 1.2781500 + 13 14 15 16 17 + 1 -0.9645440 1.5323887 -0.5158681 0.7309774 -4.1394354 + 2 -3.9260121 -0.1676406 0.9767714 3.6703958 -0.0063044 + 3 0.7739032 -4.3491160 3.9179068 -1.1937466 -1.1793085 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9013973 4.6402900 3.0188900 -2.9173363 -3.9304783 -5.9321515 + 2 2.5206136 1.4795367 -1.8466910 5.2194583 2.0586103 -14.2040465 + 3 0.0993541 1.9532590 -1.1315460 -4.5366909 0.4599632 4.6272305 + 7 8 9 10 11 12 + 1 3.8578531 -0.0808960 -1.7533851 -1.3311923 1.0845508 3.7989398 + 2 1.2418068 1.0537110 3.4045430 -0.3184035 -0.6006992 -0.5556496 + 3 0.5954445 -3.7218067 1.2000727 4.9277440 -3.7208134 1.2781500 + 13 14 15 16 17 + 1 -0.9645440 1.5323887 -0.5158681 0.7309774 -4.1394354 + 2 -3.9260121 -0.1676406 0.9767714 3.6703958 -0.0063044 + 3 0.7739032 -4.3491160 3.9179068 -1.1937466 -1.1793085 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124284 -0.0248442 0.0401081 0.0058252 -0.0294626 0.0273784 + 2 0.0607950 -0.0137467 -0.0476595 -0.0930944 0.0479213 0.1220148 + 3 -0.0180068 0.0281288 0.0017189 0.0180367 0.0065379 -0.0615923 + 7 8 9 10 11 12 + 1 -0.0837469 0.0085806 0.0469684 0.0301057 -0.0123819 -0.0794581 + 2 -0.0171602 -0.0100600 -0.0651667 0.0066817 0.0027334 0.0030088 + 3 -0.0160453 0.0802206 -0.0299612 -0.0888733 0.0810279 -0.0318497 + 13 14 15 16 17 + 1 0.0348575 -0.0341354 0.0004595 -0.0283839 0.0857011 + 2 0.0774916 0.0008923 -0.0106301 -0.0732899 0.0092684 + 3 -0.0187474 0.0769369 -0.0843799 0.0289150 0.0279333 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000891 -0.0001140 0.0000129 0.0001684 -0.0000392 -0.0000269 + 2 0.0000044 -0.0000228 0.0000918 -0.0000120 0.0000128 -0.0000283 + 3 -0.0000390 0.0001481 -0.0009942 -0.0000110 -0.0000095 0.0000197 + 7 8 9 10 11 12 + 1 0.0000384 0.0000060 0.0000040 -0.0000461 -0.0000652 0.0001596 + 2 -0.0000142 0.0000062 0.0000547 0.0000507 -0.0000374 -0.0000137 + 3 0.0000049 -0.0000023 0.0000188 0.0000270 0.0005535 0.0001382 + 13 14 15 16 17 + 1 -0.0000455 -0.0000022 0.0000045 0.0000289 0.0000055 + 2 -0.0001321 0.0000272 -0.0000020 -0.0000008 0.0000157 + 3 0.0001258 -0.0000071 0.0000082 0.0000132 0.0000058 + Max gradient component = 9.942E-04 + RMS gradient = 1.703E-04 + Gradient time: CPU 121.80 s wall 122.04 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9991708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4800058928 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1855499462 2.12E-05 + 2 -272.1857889947 3.04E-06 + 3 -272.1857891118 2.59E-06 + 4 -272.1857892017 8.11E-07 + 5 -272.1857892164 4.22E-07 + 6 -272.1857892234 1.52E-07 + 7 -272.1857892277 9.56E-08 + 8 -272.1857892292 3.36E-08 + 9 -272.1857892294 1.14E-08 + 10 -272.1857892296 3.78E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1140.47 s wall 1145.08 s + SCF energy in the final basis set = -272.1857892296 + Total energy in the final basis set = -272.1857892296 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.508 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.658 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.467 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.512 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.414 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.751 3.769 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.395 6.867 6.905 7.000 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.438 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.831 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.785 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.983 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.270 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.596 5.607 + 5.628 5.642 5.660 5.684 6.170 6.370 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.434 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680095 -0.028901 + 2 C -0.194476 0.650887 + 3 C -0.601528 -0.026686 + 4 C -0.047178 -0.067695 + 5 C -0.619289 0.004019 + 6 O -0.299401 0.366927 + 7 H 0.208356 0.041721 + 8 H 0.247240 0.012964 + 9 H 0.215236 0.002993 + 10 H 0.287748 -0.036807 + 11 H 0.196327 0.006754 + 12 H 0.197035 0.028624 + 13 H 0.226145 0.005740 + 14 H 0.229665 0.027187 + 15 H 0.227960 0.005118 + 16 H 0.196092 0.000972 + 17 H 0.210164 0.006183 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9511 Y -2.8589 Z 0.4035 + Tot 3.4847 + Quadrupole Moments (Debye-Ang) + XX -39.5937 XY -3.9919 YY -43.8453 + XZ 1.1483 YZ 0.6622 ZZ -39.0464 + Octopole Moments (Debye-Ang^2) + XXX 1.6653 XXY -4.1335 XYY -6.1020 + YYY -3.0016 XXZ 0.8151 XYZ 1.2795 + YYZ -0.0467 XZZ 1.0499 YZZ 1.0511 + ZZZ -0.6261 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.6148 XXXY -0.4923 XXYY -157.6118 + XYYY -4.3534 YYYY -354.2844 XXXZ 9.4882 + XXYZ 1.7293 XYYZ 1.6331 YYYZ -0.8835 + XXZZ -107.0425 XYZZ 0.4832 YYZZ -74.8597 + XZZZ -2.9814 YZZZ 0.7961 ZZZZ -90.8254 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6549485 1.6662290 5.7416385 -1.3972251 -5.7460748 -5.9195386 + 2 6.6850333 0.4933346 -5.3003544 2.5649453 5.3903068 -13.5839898 + 3 -1.1524481 3.8243069 -1.0492185 -5.0860048 0.9431145 3.6192580 + 7 8 9 10 11 12 + 1 2.1285645 0.3100740 -0.4988995 -0.1500484 0.8711077 2.2057791 + 2 0.9375685 0.8173495 2.0815440 0.0017572 -0.4877174 -0.4476259 + 3 0.3332558 -2.1025309 0.7466041 2.4826295 -2.0841663 0.7117262 + 13 14 15 16 17 + 1 -0.0503303 0.3013508 -0.7173349 -0.0861197 -2.3141209 + 2 -2.2168208 0.0369621 0.6552366 2.1170894 0.2553811 + 3 0.4328314 -2.4498271 2.1092595 -0.7323407 -0.5464493 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6549485 1.6662290 5.7416385 -1.3972251 -5.7460748 -5.9195386 + 2 6.6850333 0.4933346 -5.3003544 2.5649453 5.3903068 -13.5839898 + 3 -1.1524481 3.8243069 -1.0492185 -5.0860048 0.9431145 3.6192580 + 7 8 9 10 11 12 + 1 2.1285645 0.3100740 -0.4988995 -0.1500484 0.8711077 2.2057791 + 2 0.9375685 0.8173495 2.0815440 0.0017572 -0.4877174 -0.4476259 + 3 0.3332558 -2.1025309 0.7466041 2.4826295 -2.0841663 0.7117262 + 13 14 15 16 17 + 1 -0.0503303 0.3013508 -0.7173349 -0.0861197 -2.3141209 + 2 -2.2168208 0.0369621 0.6552366 2.1170894 0.2553811 + 3 0.4328314 -2.4498271 2.1092595 -0.7323407 -0.5464493 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4883162 -6.3928549 -8.5876251 4.2836615 9.5575810 12.0176163 + 2 -8.9337670 -2.0329439 6.9380547 -8.4033442 -7.2774944 28.6051836 + 3 0.9799446 -5.6959887 2.2003921 9.8103908 -1.3846711 -8.6310455 + 7 8 9 10 11 12 + 1 -6.3868923 -0.1860215 2.4786963 1.6114823 -2.0097618 -6.3750932 + 2 -2.2580617 -1.9095335 -5.7917506 0.3418829 1.0915852 1.0141829 + 3 -1.0069142 6.2055407 -2.0921217 -7.7950135 6.1949931 -2.1465649 + 13 14 15 16 17 + 1 1.1840176 -2.0033874 1.2297633 -0.7882534 6.8553876 + 2 6.5041870 0.1247325 -1.6744779 -6.1362544 -0.2021813 + 3 -1.3033069 7.1620136 -6.4236650 2.0678159 1.8582007 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785313 0.1140512 -0.2132230 0.0389121 0.1445450 -0.2035864 + 2 -0.3322288 0.0795953 0.2561861 0.7033257 -0.2209113 -0.9318383 + 3 0.0912180 -0.1151643 -0.0062275 -0.2000519 -0.0268709 0.4429339 + 7 8 9 10 11 12 + 1 0.4845120 -0.0518810 -0.2734319 -0.1604247 0.0654149 0.4531966 + 2 0.0960069 0.0486518 0.3715594 -0.0334964 -0.0063081 -0.0134536 + 3 0.0942724 -0.4616801 0.1756685 0.4728885 -0.4687037 0.1846686 + 13 14 15 16 17 + 1 -0.2052144 0.1995327 0.0025020 0.1718506 -0.4882245 + 2 -0.4409881 0.0058431 0.0525295 0.4208949 -0.0553681 + 3 0.1102540 -0.4429973 0.4805156 -0.1708429 -0.1598810 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8993430 4.6374911 3.0190938 -2.9308598 -3.9267682 -5.9218827 + 2 2.5201753 1.4736363 -1.8461803 5.2281040 2.0603154 -14.2115148 + 3 0.0992598 1.9588116 -1.1468377 -4.5428344 0.4619719 4.6305538 + 7 8 9 10 11 12 + 1 3.8576001 -0.0807448 -1.7533267 -1.3311480 1.0856311 3.7954741 + 2 1.2416363 1.0535988 3.4038672 -0.3167973 -0.6002983 -0.5561369 + 3 0.5954329 -3.7215516 1.1998257 4.9283939 -3.7232440 1.2820800 + 13 14 15 16 17 + 1 -0.9632896 1.5365810 -0.5153866 0.7309464 -4.1387545 + 2 -3.9238498 -0.1683969 0.9773476 3.6715506 -0.0070575 + 3 0.7790762 -4.3458909 3.9182840 -1.1935408 -1.1797904 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8993430 4.6374911 3.0190938 -2.9308598 -3.9267682 -5.9218827 + 2 2.5201753 1.4736363 -1.8461803 5.2281040 2.0603154 -14.2115148 + 3 0.0992598 1.9588116 -1.1468377 -4.5428344 0.4619719 4.6305538 + 7 8 9 10 11 12 + 1 3.8576001 -0.0807448 -1.7533267 -1.3311480 1.0856311 3.7954741 + 2 1.2416363 1.0535988 3.4038672 -0.3167973 -0.6002983 -0.5561369 + 3 0.5954329 -3.7215516 1.1998257 4.9283939 -3.7232440 1.2820800 + 13 14 15 16 17 + 1 -0.9632896 1.5365810 -0.5153866 0.7309464 -4.1387545 + 2 -3.9238498 -0.1683969 0.9773476 3.6715506 -0.0070575 + 3 0.7790762 -4.3458909 3.9182840 -1.1935408 -1.1797904 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124501 -0.0248019 0.0400810 0.0060323 -0.0295039 0.0272350 + 2 0.0607896 -0.0136566 -0.0476419 -0.0932312 0.0478976 0.1221359 + 3 -0.0179972 0.0280557 0.0018942 0.0181694 0.0065133 -0.0616423 + 7 8 9 10 11 12 + 1 -0.0837427 0.0085775 0.0469680 0.0301083 -0.0124071 -0.0793731 + 2 -0.0171579 -0.0100580 -0.0651565 0.0066565 0.0027229 0.0030172 + 3 -0.0160440 0.0802169 -0.0299574 -0.0888872 0.0811231 -0.0319265 + 13 14 15 16 17 + 1 0.0348295 -0.0342127 0.0004527 -0.0283804 0.0856875 + 2 0.0774423 0.0009053 -0.0106391 -0.0733086 0.0092825 + 3 -0.0188517 0.0768652 -0.0843842 0.0289110 0.0279416 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001058 0.0001145 -0.0000348 0.0005209 -0.0002209 -0.0001564 + 2 0.0000025 -0.0000342 0.0000642 -0.0002004 0.0001141 -0.0000233 + 3 -0.0000229 0.0000212 0.0000025 -0.0003310 0.0000577 0.0000580 + 7 8 9 10 11 12 + 1 0.0000416 0.0000042 0.0000063 -0.0000305 -0.0000151 -0.0000165 + 2 -0.0000081 0.0000086 0.0000635 0.0000028 -0.0000157 -0.0000163 + 3 0.0000029 -0.0000049 0.0000192 0.0000113 0.0000022 -0.0000166 + 13 14 15 16 17 + 1 0.0000129 -0.0001355 -0.0000035 0.0000434 -0.0000248 + 2 -0.0000293 0.0000462 -0.0000032 -0.0000282 0.0000568 + 3 0.0000030 0.0001636 0.0000098 0.0000024 0.0000216 + Max gradient component = 5.209E-04 + RMS gradient = 1.094E-04 + Gradient time: CPU 122.09 s wall 122.18 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9971708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4852703231 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1862617635 3.14E-05 + 2 -272.1857892054 4.42E-06 + 3 -272.1857894784 4.38E-06 + 4 -272.1857897408 1.17E-06 + 5 -272.1857897901 7.70E-07 + 6 -272.1857898188 2.56E-07 + 7 -272.1857898332 1.70E-07 + 8 -272.1857898371 5.55E-08 + 9 -272.1857898375 1.65E-08 + 10 -272.1857898373 7.59E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1143.45 s wall 1153.33 s + SCF energy in the final basis set = -272.1857898373 + Total energy in the final basis set = -272.1857898373 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.482 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.955 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.138 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.385 3.392 3.413 3.418 3.446 3.479 3.500 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.797 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.009 5.054 5.106 5.162 5.236 5.289 5.367 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.169 6.393 6.867 6.904 6.999 + 7.283 7.401 7.625 23.970 24.139 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.218 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.728 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.959 2.132 2.286 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.807 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.996 3.012 3.023 + 3.050 3.059 3.077 3.126 3.138 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.341 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.503 3.530 3.538 3.568 3.587 3.599 3.638 3.661 + 3.682 3.710 3.737 3.740 3.780 3.791 3.821 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.390 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.601 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.377 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.685 6.169 6.367 6.891 6.931 + 6.991 7.301 7.393 7.611 23.977 24.139 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680166 -0.028762 + 2 C -0.193881 0.648593 + 3 C -0.601597 -0.026573 + 4 C -0.049038 -0.067842 + 5 C -0.619015 0.004191 + 6 O -0.299089 0.369078 + 7 H 0.208402 0.041634 + 8 H 0.247239 0.012903 + 9 H 0.215302 0.002966 + 10 H 0.287838 -0.036697 + 11 H 0.196395 0.006732 + 12 H 0.197027 0.028533 + 13 H 0.226178 0.005719 + 14 H 0.230551 0.027349 + 15 H 0.227847 0.005083 + 16 H 0.195844 0.000946 + 17 H 0.210161 0.006148 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9590 Y -2.8566 Z 0.4039 + Tot 3.4873 + Quadrupole Moments (Debye-Ang) + XX -39.6004 XY -3.9851 YY -43.8455 + XZ 1.1487 YZ 0.6615 ZZ -39.0420 + Octopole Moments (Debye-Ang^2) + XXX 1.6594 XXY -4.1262 XYY -6.1068 + YYY -2.9945 XXZ 0.8128 XYZ 1.2782 + YYZ -0.0461 XZZ 1.0555 YZZ 1.0532 + ZZZ -0.6170 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5133 XXXY -0.4560 XXYY -157.5866 + XYYY -4.3097 YYYY -354.2996 XXXZ 9.4928 + XXYZ 1.7285 XYYZ 1.6357 YYYZ -0.8856 + XXZZ -107.0205 XYZZ 0.4932 YYZZ -74.8568 + XZZZ -2.9602 YZZZ 0.7939 ZZZZ -90.7929 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6556865 1.6695653 5.7432363 -1.3886005 -5.7471280 -5.9320632 + 2 6.6862575 0.4945015 -5.3010998 2.5638006 5.3831356 -13.5767788 + 3 -1.1522568 3.8266670 -1.0489366 -5.0804742 0.9404840 3.6161577 + 7 8 9 10 11 12 + 1 2.1286339 0.3101591 -0.4989150 -0.1499945 0.8713083 2.2058851 + 2 0.9376422 0.8175306 2.0816859 0.0018215 -0.4878051 -0.4476608 + 3 0.3332751 -2.1026137 0.7466442 2.4829748 -2.0842592 0.7117598 + 13 14 15 16 17 + 1 -0.0502175 0.3000846 -0.7175286 -0.0864093 -2.3137026 + 2 -2.2170275 0.0371414 0.6550158 2.1169149 0.2549246 + 3 0.4328989 -2.4524802 2.1089942 -0.7323423 -0.5464928 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6556865 1.6695653 5.7432363 -1.3886005 -5.7471280 -5.9320632 + 2 6.6862575 0.4945015 -5.3010998 2.5638006 5.3831356 -13.5767788 + 3 -1.1522568 3.8266670 -1.0489366 -5.0804742 0.9404840 3.6161577 + 7 8 9 10 11 12 + 1 2.1286339 0.3101591 -0.4989150 -0.1499945 0.8713083 2.2058851 + 2 0.9376422 0.8175306 2.0816859 0.0018215 -0.4878051 -0.4476608 + 3 0.3332751 -2.1026137 0.7466442 2.4829748 -2.0842592 0.7117598 + 13 14 15 16 17 + 1 -0.0502175 0.3000846 -0.7175286 -0.0864093 -2.3137026 + 2 -2.2170275 0.0371414 0.6550158 2.1169149 0.2549246 + 3 0.4328989 -2.4524802 2.1089942 -0.7323423 -0.5464928 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4917577 -6.4065630 -8.5883673 4.2460215 9.5656409 12.0519976 + 2 -8.9345004 -2.0394549 6.9382043 -8.3839472 -7.2668807 28.5820640 + 3 0.9803121 -5.7041590 2.2001826 9.7938368 -1.3801784 -8.6221725 + 7 8 9 10 11 12 + 1 -6.3874093 -0.1860730 2.4788090 1.6133000 -2.0104381 -6.3752327 + 2 -2.2587005 -1.9101838 -5.7927078 0.3419041 1.0921301 1.0142509 + 3 -1.0067186 6.2059955 -2.0926817 -7.7947137 6.1955223 -2.1465255 + 13 14 15 16 17 + 1 1.1836907 -1.9928723 1.2309989 -0.7879980 6.8562529 + 2 6.5048140 0.1230872 -1.6730896 -6.1336681 -0.2033217 + 3 -1.3033985 7.1717707 -6.4224853 2.0682281 1.8571851 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784563 0.1150043 -0.2133610 0.0413115 0.1440140 -0.2054838 + 2 -0.3323762 0.0799829 0.2562852 0.7017072 -0.2209683 -0.9305311 + 3 0.0911415 -0.1146746 -0.0062529 -0.1988605 -0.0269734 0.4424197 + 7 8 9 10 11 12 + 1 0.4845556 -0.0518905 -0.2734416 -0.1605229 0.0654451 0.4532064 + 2 0.0960458 0.0486786 0.3716213 -0.0334927 -0.0063400 -0.0134524 + 3 0.0942635 -0.4617145 0.1757082 0.4728785 -0.4687388 0.1846709 + 13 14 15 16 17 + 1 -0.2052055 0.1987519 0.0024495 0.1718452 -0.4882218 + 2 -0.4410254 0.0059551 0.0524430 0.4207256 -0.0552586 + 3 0.1102487 -0.4439129 0.4804315 -0.1708558 -0.1597790 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9020074 4.6467367 3.0184179 -2.9045551 -3.9329497 -5.9418710 + 2 2.5198362 1.4785443 -1.8456874 5.2115824 2.0566780 -14.1966745 + 3 0.0987583 1.9640895 -1.1468723 -4.5321291 0.4600483 4.6251234 + 7 8 9 10 11 12 + 1 3.8580040 -0.0807695 -1.7534166 -1.3329063 1.0860799 3.7954961 + 2 1.2421593 1.0540436 3.4046253 -0.3168795 -0.6007275 -0.5561696 + 3 0.5952292 -3.7218854 1.2003112 4.9277636 -3.7236442 1.2820011 + 13 14 15 16 17 + 1 -0.9630780 1.5282219 -0.5163741 0.7309633 -4.1400068 + 2 -3.9242303 -0.1670548 0.9762520 3.6693268 -0.0056242 + 3 0.7791040 -4.3525664 3.9174416 -1.1939249 -1.1788479 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9020074 4.6467367 3.0184179 -2.9045551 -3.9329497 -5.9418710 + 2 2.5198362 1.4785443 -1.8456874 5.2115824 2.0566780 -14.1966745 + 3 0.0987583 1.9640895 -1.1468723 -4.5321291 0.4600483 4.6251234 + 7 8 9 10 11 12 + 1 3.8580040 -0.0807695 -1.7534166 -1.3329063 1.0860799 3.7954961 + 2 1.2421593 1.0540436 3.4046253 -0.3168795 -0.6007275 -0.5561696 + 3 0.5952292 -3.7218854 1.2003112 4.9277636 -3.7236442 1.2820011 + 13 14 15 16 17 + 1 -0.9630780 1.5282219 -0.5163741 0.7309633 -4.1400068 + 2 -3.9242303 -0.1670548 0.9762520 3.6693268 -0.0056242 + 3 0.7791040 -4.3525664 3.9174416 -1.1939249 -1.1788479 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124247 -0.0249473 0.0401137 0.0056236 -0.0294373 0.0275169 + 2 0.0608160 -0.0137243 -0.0476622 -0.0929680 0.0479469 0.1218951 + 3 -0.0179855 0.0279833 0.0018973 0.0179411 0.0065386 -0.0615462 + 7 8 9 10 11 12 + 1 -0.0837483 0.0085788 0.0469688 0.0301337 -0.0124131 -0.0793719 + 2 -0.0171662 -0.0100635 -0.0651670 0.0066569 0.0027292 0.0030173 + 3 -0.0160408 0.0802207 -0.0299645 -0.0888763 0.0811272 -0.0319255 + 13 14 15 16 17 + 1 0.0348251 -0.0340604 0.0004665 -0.0283863 0.0857127 + 2 0.0774457 0.0008827 -0.0106221 -0.0732720 0.0092557 + 3 -0.0188502 0.0770103 -0.0843743 0.0289191 0.0279257 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000954 -0.0002039 0.0000395 -0.0001989 0.0001399 0.0000965 + 2 0.0000332 -0.0001505 0.0000401 0.0001750 -0.0000885 -0.0000254 + 3 -0.0000305 -0.0000937 0.0000181 0.0003141 -0.0000810 -0.0000180 + 7 8 9 10 11 12 + 1 0.0000359 0.0000050 0.0000046 0.0000100 -0.0000180 -0.0000169 + 2 -0.0000194 0.0000055 0.0000577 0.0000103 -0.0000133 -0.0000147 + 3 0.0000084 0.0000026 0.0000174 0.0000268 0.0000073 -0.0000192 + 13 14 15 16 17 + 1 0.0000147 0.0001256 0.0000122 0.0000149 0.0000343 + 2 -0.0000236 0.0000116 -0.0000009 0.0000272 -0.0000243 + 3 0.0000030 -0.0001785 0.0000077 0.0000243 -0.0000088 + Max gradient component = 3.141E-04 + RMS gradient = 8.410E-05 + Gradient time: CPU 121.84 s wall 121.83 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2945970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4874979802 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857438655 3.03E-05 + 2 -272.1857880613 5.35E-06 + 3 -272.1857880897 7.58E-06 + 4 -272.1857886744 9.49E-07 + 5 -272.1857887264 7.20E-07 + 6 -272.1857887602 2.98E-07 + 7 -272.1857887786 1.49E-07 + 8 -272.1857887815 5.64E-08 + 9 -272.1857887817 1.79E-08 + 10 -272.1857887819 7.70E-09 Convergence criterion met + --------------------------------------- + = 0.7683 + SCF time: CPU 1143.16 s wall 1152.95 s + SCF energy in the final basis set = -272.1857887819 + Total energy in the final basis set = -272.1857887819 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.833 1.956 2.117 2.288 2.358 2.422 2.426 2.477 + 2.502 2.512 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.414 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.875 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.014 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.433 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.054 5.105 5.162 5.236 5.290 5.368 + 5.395 5.416 5.466 5.517 5.564 5.593 5.605 5.620 + 5.636 5.663 5.693 6.173 6.397 6.867 6.905 7.002 + 7.283 7.402 7.626 23.970 24.139 24.161 24.269 24.438 + 49.941 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.391 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.528 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.526 1.544 1.553 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.682 3.710 3.737 3.740 3.779 3.791 3.821 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.022 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.601 4.636 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.596 5.607 + 5.628 5.642 5.660 5.685 6.172 6.371 6.891 6.932 + 6.993 7.301 7.393 7.611 23.977 24.139 24.165 24.286 + 24.434 49.938 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680074 -0.028902 + 2 C -0.194239 0.650759 + 3 C -0.601643 -0.026691 + 4 C -0.047697 -0.067384 + 5 C -0.619208 0.004074 + 6 O -0.299102 0.366674 + 7 H 0.208358 0.041704 + 8 H 0.247230 0.012956 + 9 H 0.215265 0.002989 + 10 H 0.287757 -0.036805 + 11 H 0.196397 0.006755 + 12 H 0.197039 0.028644 + 13 H 0.226147 0.005739 + 14 H 0.229839 0.027225 + 15 H 0.227868 0.005101 + 16 H 0.195940 0.000972 + 17 H 0.210125 0.006192 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9548 Y -2.8543 Z 0.4034 + Tot 3.4830 + Quadrupole Moments (Debye-Ang) + XX -39.5995 XY -3.9830 YY -43.8438 + XZ 1.1488 YZ 0.6614 ZZ -39.0455 + Octopole Moments (Debye-Ang^2) + XXX 1.6562 XXY -4.1229 XYY -6.1019 + YYY -3.0039 XXZ 0.8150 XYZ 1.2780 + YYZ -0.0456 XZZ 1.0531 YZZ 1.0502 + ZZZ -0.6252 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5982 XXXY -0.4592 XXYY -157.6051 + XYYY -4.3304 YYYY -354.3059 XXXZ 9.4923 + XXYZ 1.7245 XYYZ 1.6360 YYYZ -0.8895 + XXZZ -107.0340 XYZZ 0.4903 YYZZ -74.8603 + XZZZ -2.9702 YZZZ 0.7857 ZZZZ -90.8206 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6547056 1.6673122 5.7428096 -1.3923241 -5.7430215 -5.9294159 + 2 6.6855996 0.4949384 -5.3003744 2.5747772 5.3840744 -13.5905142 + 3 -1.1524261 3.8252407 -1.0490360 -5.0882797 0.9397805 3.6250883 + 7 8 9 10 11 12 + 1 2.1285623 0.3100260 -0.4989781 -0.1500536 0.8712518 2.2058495 + 2 0.9376127 0.8174316 2.0815614 0.0019013 -0.4877103 -0.4476170 + 3 0.3332599 -2.1025379 0.7465937 2.4827640 -2.0842252 0.7117465 + 13 14 15 16 17 + 1 -0.0501705 0.3006288 -0.7173215 -0.0861774 -2.3136835 + 2 -2.2169326 0.0382491 0.6551166 2.1166966 0.2551897 + 3 0.4328920 -2.4509469 2.1089159 -0.7323456 -0.5464840 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6547056 1.6673122 5.7428096 -1.3923241 -5.7430215 -5.9294159 + 2 6.6855996 0.4949384 -5.3003744 2.5747772 5.3840744 -13.5905142 + 3 -1.1524261 3.8252407 -1.0490360 -5.0882797 0.9397805 3.6250883 + 7 8 9 10 11 12 + 1 2.1285623 0.3100260 -0.4989781 -0.1500536 0.8712518 2.2058495 + 2 0.9376127 0.8174316 2.0815614 0.0019013 -0.4877103 -0.4476170 + 3 0.3332599 -2.1025379 0.7465937 2.4827640 -2.0842252 0.7117465 + 13 14 15 16 17 + 1 -0.0501705 0.3006288 -0.7173215 -0.0861774 -2.3136835 + 2 -2.2169326 0.0382491 0.6551166 2.1166966 0.2551897 + 3 0.4328920 -2.4509469 2.1089159 -0.7323456 -0.5464840 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4885704 -6.3940035 -8.5892138 4.2563249 9.5554654 12.0412691 + 2 -8.9355070 -2.0364457 6.9373364 -8.3992411 -7.2693215 28.6089018 + 3 0.9802869 -5.6985351 2.1993902 9.8155203 -1.3770376 -8.6434722 + 7 8 9 10 11 12 + 1 -6.3869740 -0.1860207 2.4788514 1.6118680 -2.0101380 -6.3750451 + 2 -2.2584235 -1.9096917 -5.7920696 0.3413641 1.0917466 1.0139964 + 3 -1.0068338 6.2057247 -2.0923475 -7.7951151 6.1952849 -2.1465044 + 13 14 15 16 17 + 1 1.1835772 -1.9953359 1.2301462 -0.7876498 6.8554490 + 2 6.5043385 0.1156298 -1.6738468 -6.1353868 -0.2033801 + 3 -1.3031220 7.1636433 -6.4220788 2.0675708 1.8576254 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785023 0.1142461 -0.2133003 0.0406764 0.1444199 -0.2048220 + 2 -0.3321707 0.0796689 0.2562625 0.7024525 -0.2209100 -0.9318541 + 3 0.0911817 -0.1150149 -0.0061712 -0.2001759 -0.0270613 0.4434936 + 7 8 9 10 11 12 + 1 0.4845251 -0.0518781 -0.2734346 -0.1604412 0.0654327 0.4531895 + 2 0.0960279 0.0486482 0.3715813 -0.0334754 -0.0063244 -0.0134409 + 3 0.0942684 -0.4616979 0.1756876 0.4728859 -0.4687217 0.1846641 + 13 14 15 16 17 + 1 -0.2052021 0.1990163 0.0024782 0.1717978 -0.4882013 + 2 -0.4409991 0.0064929 0.0524907 0.4208281 -0.0552784 + 3 0.1102326 -0.4433388 0.4803964 -0.1708083 -0.1598204 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8998105 4.6373775 3.0196122 -2.9104257 -3.9272737 -5.9346186 + 2 2.5213026 1.4754407 -1.8455120 5.2162767 2.0579784 -14.2095173 + 3 0.0989232 1.9602889 -1.1460561 -4.5455350 0.4576929 4.6369467 + 7 8 9 10 11 12 + 1 3.8576711 -0.0807011 -1.7534021 -1.3315140 1.0858479 3.7953602 + 2 1.2419308 1.0536774 3.4041473 -0.3164368 -0.6004523 -0.5559719 + 3 0.5953515 -3.7217124 1.2000449 4.9283633 -3.7234584 1.2820017 + 13 14 15 16 17 + 1 -0.9630140 1.5298240 -0.5157550 0.7304584 -4.1392575 + 2 -3.9238781 -0.1612084 0.9768684 3.6711377 -0.0057831 + 3 0.7788483 -4.3462690 3.9171459 -1.1933272 -1.1792491 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8998105 4.6373775 3.0196122 -2.9104257 -3.9272737 -5.9346186 + 2 2.5213026 1.4754407 -1.8455120 5.2162767 2.0579784 -14.2095173 + 3 0.0989232 1.9602889 -1.1460561 -4.5455350 0.4576929 4.6369467 + 7 8 9 10 11 12 + 1 3.8576711 -0.0807011 -1.7534021 -1.3315140 1.0858479 3.7953602 + 2 1.2419308 1.0536774 3.4041473 -0.3164368 -0.6004523 -0.5559719 + 3 0.5953515 -3.7217124 1.2000449 4.9283633 -3.7234584 1.2820017 + 13 14 15 16 17 + 1 -0.9630140 1.5298240 -0.5157550 0.7304584 -4.1392575 + 2 -3.9238781 -0.1612084 0.9768684 3.6711377 -0.0057831 + 3 0.7788483 -4.3462690 3.9171459 -1.1933272 -1.1792491 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124401 -0.0248032 0.0400898 0.0057228 -0.0295120 0.0274174 + 2 0.0607807 -0.0136623 -0.0476519 -0.0930967 0.0479478 0.1221301 + 3 -0.0179912 0.0280400 0.0018829 0.0181899 0.0065738 -0.0617429 + 7 8 9 10 11 12 + 1 -0.0837440 0.0085769 0.0469691 0.0301124 -0.0124104 -0.0793701 + 2 -0.0171625 -0.0100578 -0.0651608 0.0066516 0.0027259 0.0030144 + 3 -0.0160427 0.0802197 -0.0299612 -0.0888858 0.0811245 -0.0319249 + 13 14 15 16 17 + 1 0.0348254 -0.0340974 0.0004581 -0.0283752 0.0857004 + 2 0.0774400 0.0007754 -0.0106308 -0.0733041 0.0092611 + 3 -0.0188467 0.0768920 -0.0843696 0.0289088 0.0279333 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001164 0.0001291 -0.0000024 -0.0000258 0.0000781 -0.0001701 + 2 0.0000051 -0.0000601 0.0000605 0.0011686 -0.0002310 -0.0008538 + 3 -0.0000255 0.0000197 0.0000097 -0.0002804 -0.0000516 0.0003136 + 7 8 9 10 11 12 + 1 0.0000405 0.0000029 0.0000057 -0.0000285 -0.0000160 -0.0000161 + 2 -0.0000146 0.0000077 0.0000597 0.0000048 -0.0000145 -0.0000190 + 3 0.0000032 -0.0000038 0.0000175 0.0000124 0.0000040 -0.0000171 + 13 14 15 16 17 + 1 0.0000161 0.0000358 0.0000061 0.0000539 0.0000071 + 2 -0.0000312 -0.0000612 -0.0000019 -0.0000284 0.0000093 + 3 0.0000042 -0.0000195 0.0000097 -0.0000014 0.0000053 + Max gradient component = 1.169E-03 + RMS gradient = 2.179E-04 + Gradient time: CPU 120.51 s wall 120.56 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2925970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4778060157 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1854117194 5.08E-05 + 2 -272.1857873485 8.90E-06 + 3 -272.1857871956 1.22E-05 + 4 -272.1857886007 1.51E-06 + 5 -272.1857886675 9.48E-07 + 6 -272.1857887053 3.94E-07 + 7 -272.1857887311 1.81E-07 + 8 -272.1857887373 5.88E-08 + 9 -272.1857887378 2.36E-08 + 10 -272.1857887378 1.09E-08 + 11 -272.1857887375 7.04E-09 Convergence criterion met + --------------------------------------- + = 0.7685 + SCF time: CPU 1253.97 s wall 1262.84 s + SCF energy in the final basis set = -272.1857887375 + Total energy in the final basis set = -272.1857887375 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.482 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.427 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.240 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.385 3.392 3.413 3.418 3.446 3.479 3.500 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.849 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.037 4.055 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.106 5.162 5.236 5.289 5.368 + 5.395 5.414 5.466 5.517 5.565 5.593 5.605 5.620 + 5.635 5.662 5.690 6.167 6.391 6.867 6.904 6.997 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.436 + 49.939 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.118 -0.902 + -0.831 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.250 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.346 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.728 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.293 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.587 1.608 1.625 1.639 1.672 1.696 1.722 + 1.833 1.845 1.960 2.131 2.286 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.503 3.529 3.538 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.983 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.390 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.090 5.126 5.207 5.269 5.303 + 5.378 5.439 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.659 5.684 6.167 6.366 6.891 6.931 + 6.990 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.432 49.936 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680188 -0.028761 + 2 C -0.194117 0.648721 + 3 C -0.601482 -0.026569 + 4 C -0.048521 -0.068160 + 5 C -0.619094 0.004137 + 6 O -0.299385 0.369336 + 7 H 0.208401 0.041651 + 8 H 0.247248 0.012911 + 9 H 0.215272 0.002970 + 10 H 0.287830 -0.036700 + 11 H 0.196325 0.006731 + 12 H 0.197023 0.028514 + 13 H 0.226175 0.005721 + 14 H 0.230377 0.027313 + 15 H 0.227939 0.005100 + 16 H 0.195996 0.000946 + 17 H 0.210200 0.006138 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9553 Y -2.8612 Z 0.4039 + Tot 3.4889 + Quadrupole Moments (Debye-Ang) + XX -39.5946 XY -3.9940 YY -43.8470 + XZ 1.1481 YZ 0.6623 ZZ -39.0428 + Octopole Moments (Debye-Ang^2) + XXX 1.6684 XXY -4.1368 XYY -6.1068 + YYY -2.9922 XXZ 0.8129 XYZ 1.2797 + YYZ -0.0472 XZZ 1.0523 YZZ 1.0541 + ZZZ -0.6179 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5301 XXXY -0.4889 XXYY -157.5933 + XYYY -4.3325 YYYY -354.2782 XXXZ 9.4888 + XXYZ 1.7333 XYYZ 1.6329 YYYZ -0.8796 + XXZZ -107.0290 XYZZ 0.4862 YYZZ -74.8562 + XZZZ -2.9714 YZZZ 0.8043 ZZZZ -90.7977 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6559298 1.6684792 5.7420642 -1.3934688 -5.7501927 -5.9222049 + 2 6.6856904 0.4928958 -5.3010789 2.5540007 5.3893673 -13.5702833 + 3 -1.1522788 3.8257307 -1.0491193 -5.0782275 0.9438210 3.6103529 + 7 8 9 10 11 12 + 1 2.1286361 0.3102071 -0.4988363 -0.1499893 0.8711641 2.2058147 + 2 0.9375979 0.8174484 2.0816685 0.0016773 -0.4878121 -0.4476697 + 3 0.3332711 -2.1026066 0.7466546 2.4828400 -2.0842003 0.7117395 + 13 14 15 16 17 + 1 -0.0503772 0.3008082 -0.7175423 -0.0863519 -2.3141399 + 2 -2.2169156 0.0358538 0.6551357 2.1173082 0.2551155 + 3 0.4328383 -2.4513581 2.1093380 -0.7323374 -0.5464581 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6559298 1.6684792 5.7420642 -1.3934688 -5.7501927 -5.9222049 + 2 6.6856904 0.4928958 -5.3010789 2.5540007 5.3893673 -13.5702833 + 3 -1.1522788 3.8257307 -1.0491193 -5.0782275 0.9438210 3.6103529 + 7 8 9 10 11 12 + 1 2.1286361 0.3102071 -0.4988363 -0.1499893 0.8711641 2.2058147 + 2 0.9375979 0.8174484 2.0816685 0.0016773 -0.4878121 -0.4476697 + 3 0.3332711 -2.1026066 0.7466546 2.4828400 -2.0842003 0.7117395 + 13 14 15 16 17 + 1 -0.0503772 0.3008082 -0.7175423 -0.0863519 -2.3141399 + 2 -2.2169156 0.0358538 0.6551357 2.1173082 0.2551155 + 3 0.4328383 -2.4513581 2.1093380 -0.7323374 -0.5464581 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4915058 -6.4054127 -8.5867803 4.2733124 9.5677748 12.0283816 + 2 -8.9327557 -2.0359459 6.9389254 -8.3880541 -7.2750617 28.5783436 + 3 0.9799753 -5.7016124 2.2011825 9.7887505 -1.3878216 -8.6097770 + 7 8 9 10 11 12 + 1 -6.3873278 -0.1860752 2.4786529 1.6129149 -2.0100624 -6.3752816 + 2 -2.2583387 -1.9100271 -5.7923901 0.3424228 1.0919681 1.0144369 + 3 -1.0067993 6.2058109 -2.0924561 -7.7946130 6.1952310 -2.1465865 + 13 14 15 16 17 + 1 1.1841310 -2.0009265 1.2306176 -0.7886035 6.8561909 + 2 6.5046610 0.1321865 -1.6737156 -6.1345340 -0.2021213 + 3 -1.3035828 7.1701346 -6.4240716 2.0684752 1.8577603 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784851 0.1148096 -0.2132836 0.0395475 0.1441385 -0.2042495 + 2 -0.3324342 0.0799089 0.2562086 0.7025763 -0.2209691 -0.9305110 + 3 0.0911774 -0.1148236 -0.0063089 -0.1987361 -0.0267829 0.4418595 + 7 8 9 10 11 12 + 1 0.4845424 -0.0518932 -0.2734388 -0.1605064 0.0654274 0.4532136 + 2 0.0960247 0.0486823 0.3715994 -0.0335138 -0.0063237 -0.0134650 + 3 0.0942674 -0.4616967 0.1756891 0.4728811 -0.4687209 0.1846755 + 13 14 15 16 17 + 1 -0.2052178 0.1992688 0.0024732 0.1718982 -0.4882448 + 2 -0.4410143 0.0053056 0.0524814 0.4207923 -0.0553485 + 3 0.1102700 -0.4435716 0.4805508 -0.1708906 -0.1598395 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9015418 4.6468513 3.0179020 -2.9249741 -3.9324513 -5.9291531 + 2 2.5187051 1.4767353 -1.8463590 5.2233904 2.0590243 -14.1986509 + 3 0.0990897 1.9626144 -1.1476519 -4.5294481 0.4643341 4.6187398 + 7 8 9 10 11 12 + 1 3.8579334 -0.0808118 -1.7533404 -1.3325408 1.0858636 3.7956109 + 2 1.2418648 1.0539666 3.4043465 -0.3172398 -0.6005730 -0.5563342 + 3 0.5953108 -3.7217240 1.2000922 4.9277953 -3.7234303 1.2820800 + 13 14 15 16 17 + 1 -0.9633536 1.5349796 -0.5160070 0.7314532 -4.1395036 + 2 -3.9242008 -0.1742397 0.9767265 3.6697375 -0.0068997 + 3 0.7793314 -4.3521832 3.9185795 -1.1941403 -1.1793892 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9015418 4.6468513 3.0179020 -2.9249741 -3.9324513 -5.9291531 + 2 2.5187051 1.4767353 -1.8463590 5.2233904 2.0590243 -14.1986509 + 3 0.0990897 1.9626144 -1.1476519 -4.5294481 0.4643341 4.6187398 + 7 8 9 10 11 12 + 1 3.8579334 -0.0808118 -1.7533404 -1.3325408 1.0858636 3.7956109 + 2 1.2418648 1.0539666 3.4043465 -0.3172398 -0.6005730 -0.5563342 + 3 0.5953108 -3.7217240 1.2000922 4.9277953 -3.7234303 1.2820800 + 13 14 15 16 17 + 1 -0.9633536 1.5349796 -0.5160070 0.7314532 -4.1395036 + 2 -3.9242008 -0.1742397 0.9767265 3.6697375 -0.0068997 + 3 0.7793314 -4.3521832 3.9185795 -1.1941403 -1.1793892 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124347 -0.0249460 0.0401048 0.0059330 -0.0294292 0.0273348 + 2 0.0608249 -0.0137185 -0.0476522 -0.0931020 0.0478965 0.1219005 + 3 -0.0179915 0.0279989 0.0019085 0.0179210 0.0064779 -0.0614459 + 7 8 9 10 11 12 + 1 -0.0837471 0.0085795 0.0469677 0.0301296 -0.0124098 -0.0793749 + 2 -0.0171616 -0.0100637 -0.0651627 0.0066618 0.0027262 0.0030200 + 3 -0.0160420 0.0802179 -0.0299607 -0.0888777 0.0811259 -0.0319271 + 13 14 15 16 17 + 1 0.0348292 -0.0341757 0.0004612 -0.0283916 0.0856998 + 2 0.0774480 0.0010126 -0.0106302 -0.0732765 0.0092771 + 3 -0.0188551 0.0769835 -0.0843889 0.0289213 0.0279339 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000847 -0.0002187 0.0000071 0.0003501 -0.0001600 0.0001089 + 2 0.0000305 -0.0001244 0.0000438 -0.0011888 0.0002574 0.0007989 + 3 -0.0000278 -0.0000921 0.0000110 0.0002598 0.0000286 -0.0002707 + 7 8 9 10 11 12 + 1 0.0000370 0.0000063 0.0000052 0.0000080 -0.0000171 -0.0000174 + 2 -0.0000129 0.0000064 0.0000616 0.0000083 -0.0000145 -0.0000120 + 3 0.0000081 0.0000015 0.0000190 0.0000257 0.0000054 -0.0000187 + 13 14 15 16 17 + 1 0.0000116 -0.0000456 0.0000026 0.0000044 0.0000024 + 2 -0.0000217 0.0001189 -0.0000022 0.0000275 0.0000232 + 3 0.0000017 0.0000050 0.0000078 0.0000283 0.0000075 + Max gradient component = 1.189E-03 + RMS gradient = 2.227E-04 + Gradient time: CPU 121.13 s wall 121.18 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3695585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4730305170 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1859784567 2.63E-05 + 2 -272.1857887019 3.43E-06 + 3 -272.1857888104 3.60E-06 + 4 -272.1857889371 9.23E-07 + 5 -272.1857889559 4.45E-07 + 6 -272.1857889653 1.78E-07 + 7 -272.1857889706 1.01E-07 + 8 -272.1857889726 4.23E-08 + 9 -272.1857889727 1.87E-08 + 10 -272.1857889726 1.18E-08 + 11 -272.1857889727 6.56E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1255.22 s wall 1263.17 s + SCF energy in the final basis set = -272.1857889727 + Total energy in the final basis set = -272.1857889727 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.542 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.595 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.500 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.875 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.009 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.169 6.393 6.867 6.904 6.999 + 7.283 7.401 7.625 23.970 24.139 24.161 24.269 24.437 + 49.939 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.250 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.728 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.293 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.394 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.527 1.545 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.833 1.845 1.960 2.131 2.286 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.704 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.341 + 3.354 3.378 3.390 3.396 3.425 3.438 3.471 3.488 + 3.503 3.529 3.538 3.568 3.587 3.599 3.638 3.661 + 3.682 3.710 3.737 3.740 3.779 3.791 3.821 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.296 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.685 6.168 6.367 6.890 6.931 + 6.991 7.301 7.393 7.611 23.977 24.139 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680249 -0.028876 + 2 C -0.193937 0.649953 + 3 C -0.601772 -0.026644 + 4 C -0.048594 -0.067884 + 5 C -0.619302 0.004110 + 6 O -0.299229 0.368187 + 7 H 0.208375 0.041703 + 8 H 0.247220 0.012935 + 9 H 0.215292 0.002980 + 10 H 0.287838 -0.036766 + 11 H 0.196357 0.006737 + 12 H 0.197038 0.028596 + 13 H 0.226194 0.005728 + 14 H 0.230656 0.027029 + 15 H 0.228007 0.005092 + 16 H 0.195919 0.000959 + 17 H 0.210187 0.006162 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9556 Y -2.8582 Z 0.4059 + Tot 3.4869 + Quadrupole Moments (Debye-Ang) + XX -39.5997 XY -3.9886 YY -43.8485 + XZ 1.1495 YZ 0.6631 ZZ -39.0390 + Octopole Moments (Debye-Ang^2) + XXX 1.6591 XXY -4.1292 XYY -6.1078 + YYY -2.9995 XXZ 0.8067 XYZ 1.2808 + YYZ -0.0546 XZZ 1.0564 YZZ 1.0515 + ZZZ -0.6286 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5918 XXXY -0.4704 XXYY -157.6093 + XYYY -4.3309 YYYY -354.3181 XXXZ 9.4696 + XXYZ 1.7320 XYYZ 1.6241 YYYZ -0.8883 + XXZZ -107.0290 XYZZ 0.4865 YYZZ -74.8598 + XZZZ -2.9822 YZZZ 0.7938 ZZZZ -90.8016 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552217 1.6667160 5.7422959 -1.3956741 -5.7452877 -5.9242549 + 2 6.6855714 0.4936725 -5.3006851 2.5593537 5.3846989 -13.5730210 + 3 -1.1519381 3.8261321 -1.0486311 -5.0893041 0.9439167 3.6215563 + 7 8 9 10 11 12 + 1 2.1285895 0.3101579 -0.4989273 -0.1501940 0.8712544 2.2058153 + 2 0.9375997 0.8174743 2.0815845 0.0017513 -0.4877737 -0.4476398 + 3 0.3332928 -2.1025213 0.7466699 2.4827170 -2.0841633 0.7117696 + 13 14 15 16 17 + 1 -0.0503077 0.3020477 -0.7172993 -0.0862638 -2.3138899 + 2 -2.2168972 0.0372577 0.6549153 2.1169980 0.2551397 + 3 0.4329300 -2.4529865 2.1090396 -0.7321805 -0.5462990 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552217 1.6667160 5.7422959 -1.3956741 -5.7452877 -5.9242549 + 2 6.6855714 0.4936725 -5.3006851 2.5593537 5.3846989 -13.5730210 + 3 -1.1519381 3.8261321 -1.0486311 -5.0893041 0.9439167 3.6215563 + 7 8 9 10 11 12 + 1 2.1285895 0.3101579 -0.4989273 -0.1501940 0.8712544 2.2058153 + 2 0.9375997 0.8174743 2.0815845 0.0017513 -0.4877737 -0.4476398 + 3 0.3332928 -2.1025213 0.7466699 2.4827170 -2.0841633 0.7117696 + 13 14 15 16 17 + 1 -0.0503077 0.3020477 -0.7172993 -0.0862638 -2.3138899 + 2 -2.2168972 0.0372577 0.6549153 2.1169980 0.2551397 + 3 0.4329300 -2.4529865 2.1090396 -0.7321805 -0.5462990 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4909674 -6.3957401 -8.5876587 4.2698217 9.5596970 12.0344132 + 2 -8.9336740 -2.0352862 6.9371431 -8.3810383 -7.2694470 28.5776443 + 3 0.9790093 -5.7009509 2.1990894 9.8247280 -1.3901572 -8.6399177 + 7 8 9 10 11 12 + 1 -6.3870372 -0.1859730 2.4789366 1.6119024 -2.0099294 -6.3749668 + 2 -2.2582644 -1.9098084 -5.7922764 0.3417859 1.0920449 1.0141416 + 3 -1.0069719 6.2054890 -2.0925306 -7.7952227 6.1950605 -2.1467426 + 13 14 15 16 17 + 1 1.1838242 -2.0040013 1.2311812 -0.7886458 6.8551433 + 2 6.5045147 0.1227902 -1.6745625 -6.1337117 -0.2019958 + 3 -1.3034285 7.1709711 -6.4234344 2.0676006 1.8574089 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784849 0.1143423 -0.2133113 0.0397071 0.1443828 -0.2045408 + 2 -0.3323545 0.0797284 0.2563027 0.7018687 -0.2210560 -0.9304020 + 3 0.0911770 -0.1149466 -0.0062411 -0.2001042 -0.0266090 0.4434148 + 7 8 9 10 11 12 + 1 0.4845288 -0.0518975 -0.2734413 -0.1604346 0.0654123 0.4531874 + 2 0.0960206 0.0486574 0.3715954 -0.0334857 -0.0063344 -0.0134501 + 3 0.0942753 -0.4616870 0.1756887 0.4729182 -0.4687100 0.1846790 + 13 14 15 16 17 + 1 -0.2051965 0.1996557 0.0024101 0.1718772 -0.4881969 + 2 -0.4410053 0.0059743 0.0525584 0.4207381 -0.0553562 + 3 0.1102483 -0.4439266 0.4804927 -0.1708393 -0.1598300 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9017074 4.6394859 3.0185793 -2.9199146 -3.9292838 -5.9329279 + 2 2.5196646 1.4754745 -1.8450425 5.2125119 2.0578143 -14.1957740 + 3 0.0997208 1.9616846 -1.1460981 -4.5525564 0.4661916 4.6363652 + 7 8 9 10 11 12 + 1 3.8577037 -0.0808607 -1.7535336 -1.3314132 1.0856554 3.7953201 + 2 1.2417927 1.0537459 3.4043203 -0.3167038 -0.6006810 -0.5560840 + 3 0.5954519 -3.7214992 1.2001512 4.9284847 -3.7233070 1.2822030 + 13 14 15 16 17 + 1 -0.9631323 1.5366577 -0.5167243 0.7314330 -4.1387521 + 2 -3.9240825 -0.1668778 0.9776827 3.6692734 -0.0070345 + 3 0.7791038 -4.3514979 3.9182784 -1.1934741 -1.1792024 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9017074 4.6394859 3.0185793 -2.9199146 -3.9292838 -5.9329279 + 2 2.5196646 1.4754745 -1.8450425 5.2125119 2.0578143 -14.1957740 + 3 0.0997208 1.9616846 -1.1460981 -4.5525564 0.4661916 4.6363652 + 7 8 9 10 11 12 + 1 3.8577037 -0.0808607 -1.7535336 -1.3314132 1.0856554 3.7953201 + 2 1.2417927 1.0537459 3.4043203 -0.3167038 -0.6006810 -0.5560840 + 3 0.5954519 -3.7214992 1.2001512 4.9284847 -3.7233070 1.2822030 + 13 14 15 16 17 + 1 -0.9631323 1.5366577 -0.5167243 0.7314330 -4.1387521 + 2 -3.9240825 -0.1668778 0.9776827 3.6692734 -0.0070345 + 3 0.7791038 -4.3514979 3.9182784 -1.1934741 -1.1792024 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124239 -0.0248439 0.0400979 0.0058976 -0.0294820 0.0273903 + 2 0.0608085 -0.0136819 -0.0476654 -0.0929787 0.0479370 0.1218827 + 3 -0.0179930 0.0280242 0.0018938 0.0181978 0.0064574 -0.0617071 + 7 8 9 10 11 12 + 1 -0.0837441 0.0085807 0.0469702 0.0301120 -0.0124060 -0.0793698 + 2 -0.0171605 -0.0100587 -0.0651636 0.0066550 0.0027282 0.0030164 + 3 -0.0160442 0.0802155 -0.0299618 -0.0888889 0.0811228 -0.0319284 + 13 14 15 16 17 + 1 0.0348256 -0.0342275 0.0004761 -0.0283921 0.0856911 + 2 0.0774449 0.0008757 -0.0106487 -0.0732715 0.0092808 + 3 -0.0188506 0.0770034 -0.0843871 0.0289129 0.0279332 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000994 -0.0000397 0.0000031 -0.0001623 0.0000263 0.0000801 + 2 0.0000159 -0.0000927 0.0000528 -0.0002828 -0.0000529 0.0003300 + 3 -0.0000241 -0.0000565 0.0000129 0.0009610 -0.0002004 -0.0002886 + 7 8 9 10 11 12 + 1 0.0000408 0.0000073 0.0000047 -0.0000274 -0.0000133 -0.0000137 + 2 -0.0000119 0.0000104 0.0000602 0.0000027 -0.0000161 -0.0000160 + 3 0.0000039 -0.0000030 0.0000174 0.0000082 0.0000030 -0.0000194 + 13 14 15 16 17 + 1 0.0000134 0.0001323 0.0000437 0.0000086 -0.0000045 + 2 -0.0000255 0.0000202 -0.0000548 0.0000263 0.0000340 + 3 0.0000030 -0.0004366 -0.0000109 0.0000195 0.0000106 + Max gradient component = 9.610E-04 + RMS gradient = 1.729E-04 + Gradient time: CPU 121.85 s wall 121.80 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3675585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4922423662 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858000936 3.38E-05 + 2 -272.1857884405 5.39E-06 + 3 -272.1857885838 5.88E-06 + 4 -272.1857889087 1.46E-06 + 5 -272.1857889335 4.09E-07 + 6 -272.1857889393 1.57E-07 + 7 -272.1857889423 7.87E-08 + 8 -272.1857889437 4.97E-08 + 9 -272.1857889449 2.23E-08 + 10 -272.1857889453 1.21E-08 + 11 -272.1857889451 5.67E-09 Convergence criterion met + --------------------------------------- + = 0.7683 + SCF time: CPU 1256.18 s wall 1263.70 s + SCF energy in the final basis set = -272.1857889451 + Total energy in the final basis set = -272.1857889451 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.658 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.467 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.833 1.956 2.117 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.589 2.596 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.385 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.797 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.037 4.055 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.106 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.663 5.691 6.171 6.395 6.867 6.905 7.000 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.983 + 3.996 4.023 4.046 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.601 4.637 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.171 6.370 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.938 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680012 -0.028788 + 2 C -0.194419 0.649530 + 3 C -0.601353 -0.026616 + 4 C -0.047620 -0.067651 + 5 C -0.619000 0.004100 + 6 O -0.299262 0.367813 + 7 H 0.208383 0.041652 + 8 H 0.247259 0.012932 + 9 H 0.215246 0.002979 + 10 H 0.287748 -0.036739 + 11 H 0.196364 0.006749 + 12 H 0.197024 0.028561 + 13 H 0.226129 0.005732 + 14 H 0.229558 0.027510 + 15 H 0.227799 0.005110 + 16 H 0.196017 0.000959 + 17 H 0.210137 0.006169 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9546 Y -2.8574 Z 0.4014 + Tot 3.4851 + Quadrupole Moments (Debye-Ang) + XX -39.5945 XY -3.9884 YY -43.8423 + XZ 1.1474 YZ 0.6606 ZZ -39.0494 + Octopole Moments (Debye-Ang^2) + XXX 1.6654 XXY -4.1305 XYY -6.1010 + YYY -2.9967 XXZ 0.8212 XYZ 1.2769 + YYZ -0.0382 XZZ 1.0490 YZZ 1.0528 + ZZZ -0.6145 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5364 XXXY -0.4780 XXYY -157.5891 + XYYY -4.3322 YYYY -354.2660 XXXZ 9.5115 + XXYZ 1.7259 XYYZ 1.6447 YYYZ -0.8809 + XXZZ -107.0341 XYZZ 0.4900 YYZZ -74.8567 + XZZZ -2.9594 YZZZ 0.7962 ZZZZ -90.8167 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6554130 1.6690762 5.7425778 -1.3901434 -5.7479183 -5.9273552 + 2 6.6857187 0.4941625 -5.3007684 2.5694059 5.3887393 -13.5877564 + 3 -1.1527669 3.8248384 -1.0495244 -5.0771523 0.9396769 3.6138500 + 7 8 9 10 11 12 + 1 2.1286089 0.3100751 -0.4988872 -0.1498487 0.8711615 2.2058489 + 2 0.9376109 0.8174057 2.0816454 0.0018273 -0.4877487 -0.4476469 + 3 0.3332382 -2.1026232 0.7465784 2.4828872 -2.0842622 0.7117164 + 13 14 15 16 17 + 1 -0.0502401 0.2993947 -0.7175645 -0.0862653 -2.3139333 + 2 -2.2169509 0.0368465 0.6553374 2.1170062 0.2551656 + 3 0.4328002 -2.4493250 2.1092141 -0.7325025 -0.5466431 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6554130 1.6690762 5.7425778 -1.3901434 -5.7479183 -5.9273552 + 2 6.6857187 0.4941625 -5.3007684 2.5694059 5.3887393 -13.5877564 + 3 -1.1527669 3.8248384 -1.0495244 -5.0771523 0.9396769 3.6138500 + 7 8 9 10 11 12 + 1 2.1286089 0.3100751 -0.4988872 -0.1498487 0.8711615 2.2058489 + 2 0.9376109 0.8174057 2.0816454 0.0018273 -0.4877487 -0.4476469 + 3 0.3332382 -2.1026232 0.7465784 2.4828872 -2.0842622 0.7117164 + 13 14 15 16 17 + 1 -0.0502401 0.2993947 -0.7175645 -0.0862653 -2.3139333 + 2 -2.2169509 0.0368465 0.6553374 2.1170062 0.2551656 + 3 0.4328002 -2.4493250 2.1092141 -0.7325025 -0.5466431 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4891045 -6.4036681 -8.5883404 4.2598356 9.5635279 12.0352291 + 2 -8.9345882 -2.0371124 6.9391198 -8.4063150 -7.2749235 28.6096461 + 3 0.9812537 -5.6992064 2.2014862 9.7794899 -1.3746908 -8.6132909 + 7 8 9 10 11 12 + 1 -6.3872642 -0.1861226 2.4785687 1.6128732 -2.0102708 -6.3753592 + 2 -2.2584970 -1.9099099 -5.7921821 0.3420003 1.0916705 1.0142932 + 3 -1.0066611 6.2060472 -2.0922723 -7.7945107 6.1954552 -2.1463473 + 13 14 15 16 17 + 1 1.1838830 -1.9922634 1.2295824 -0.7876045 6.8564979 + 2 6.5044868 0.1250328 -1.6730051 -6.1362083 -0.2035078 + 3 -1.3032756 7.1628149 -6.4227150 2.0684443 1.8579783 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785028 0.1147131 -0.2132722 0.0405169 0.1441756 -0.2045312 + 2 -0.3322507 0.0798502 0.2561682 0.7031661 -0.2208230 -0.9319694 + 3 0.0911821 -0.1148915 -0.0062393 -0.1988082 -0.0272351 0.4419382 + 7 8 9 10 11 12 + 1 0.4845387 -0.0518739 -0.2734322 -0.1605127 0.0654478 0.4532156 + 2 0.0960320 0.0486730 0.3715853 -0.0335034 -0.0063137 -0.0134560 + 3 0.0942606 -0.4617075 0.1756880 0.4728492 -0.4687326 0.1846605 + 13 14 15 16 17 + 1 -0.2052233 0.1986299 0.0025413 0.1718185 -0.4882493 + 2 -0.4410082 0.0058237 0.0524142 0.4208823 -0.0552705 + 3 0.1102543 -0.4429837 0.4804543 -0.1708594 -0.1598299 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8996415 4.6447349 3.0189396 -2.9154853 -3.9304333 -5.9308447 + 2 2.5203428 1.4767070 -1.8468293 5.2272220 2.0591778 -14.2124484 + 3 0.0982916 1.9612289 -1.1476124 -4.5224169 0.4558312 4.6193121 + 7 8 9 10 11 12 + 1 3.8579003 -0.0806524 -1.7532098 -1.3326350 1.0860560 3.7956502 + 2 1.2420022 1.0538977 3.4041724 -0.3169723 -0.6003448 -0.5562235 + 3 0.5952103 -3.7219378 1.1999852 4.9276787 -3.7235816 1.2818777 + 13 14 15 16 17 + 1 -0.9632343 1.5281443 -0.5150374 0.7304757 -4.1400103 + 2 -3.9239981 -0.1685775 0.9759167 3.6716017 -0.0056463 + 3 0.7790752 -4.3469591 3.9174463 -1.1939923 -1.1794372 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8996415 4.6447349 3.0189396 -2.9154853 -3.9304333 -5.9308447 + 2 2.5203428 1.4767070 -1.8468293 5.2272220 2.0591778 -14.2124484 + 3 0.0982916 1.9612289 -1.1476124 -4.5224169 0.4558312 4.6193121 + 7 8 9 10 11 12 + 1 3.8579003 -0.0806524 -1.7532098 -1.3326350 1.0860560 3.7956502 + 2 1.2420022 1.0538977 3.4041724 -0.3169723 -0.6003448 -0.5562235 + 3 0.5952103 -3.7219378 1.1999852 4.9276787 -3.7235816 1.2818777 + 13 14 15 16 17 + 1 -0.9632343 1.5281443 -0.5150374 0.7304757 -4.1400103 + 2 -3.9239981 -0.1685775 0.9759167 3.6716017 -0.0056463 + 3 0.7790752 -4.3469591 3.9174463 -1.1939923 -1.1794372 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124510 -0.0249053 0.0400967 0.0057586 -0.0294593 0.0273618 + 2 0.0607971 -0.0136990 -0.0476387 -0.0932211 0.0479075 0.1221489 + 3 -0.0179897 0.0280145 0.0018977 0.0179125 0.0065944 -0.0614814 + 7 8 9 10 11 12 + 1 -0.0837469 0.0085756 0.0469666 0.0301300 -0.0124142 -0.0793752 + 2 -0.0171636 -0.0100628 -0.0651600 0.0066585 0.0027239 0.0030181 + 3 -0.0160406 0.0802221 -0.0299601 -0.0888746 0.0811275 -0.0319237 + 13 14 15 16 17 + 1 0.0348290 -0.0340459 0.0004432 -0.0283747 0.0857092 + 2 0.0774431 0.0009122 -0.0106124 -0.0733091 0.0092574 + 3 -0.0188513 0.0768727 -0.0843714 0.0289172 0.0279341 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001018 -0.0000493 0.0000015 0.0004824 -0.0001073 -0.0001401 + 2 0.0000197 -0.0000918 0.0000516 0.0002578 0.0000781 -0.0003792 + 3 -0.0000292 -0.0000160 0.0000078 -0.0009750 0.0001767 0.0003280 + 7 8 9 10 11 12 + 1 0.0000367 0.0000019 0.0000061 0.0000068 -0.0000197 -0.0000197 + 2 -0.0000156 0.0000037 0.0000610 0.0000104 -0.0000129 -0.0000150 + 3 0.0000075 0.0000007 0.0000192 0.0000299 0.0000065 -0.0000164 + 13 14 15 16 17 + 1 0.0000143 -0.0001404 -0.0000351 0.0000496 0.0000142 + 2 -0.0000274 0.0000377 0.0000508 -0.0000273 -0.0000016 + 3 0.0000029 0.0004198 0.0000284 0.0000073 0.0000021 + Max gradient component = 9.750E-04 + RMS gradient = 1.884E-04 + Gradient time: CPU 122.00 s wall 122.02 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7927659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4717832924 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1859604276 2.29E-05 + 2 -272.1857888911 3.12E-06 + 3 -272.1857889815 2.83E-06 + 4 -272.1857890541 9.54E-07 + 5 -272.1857890636 2.79E-07 + 6 -272.1857890652 8.68E-08 + 7 -272.1857890653 3.84E-08 + 8 -272.1857890657 2.08E-08 + 9 -272.1857890661 8.51E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1031.08 s wall 1039.72 s + SCF energy in the final basis set = -272.1857890661 + Total energy in the final basis set = -272.1857890661 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.955 2.116 2.288 2.358 2.421 2.427 2.477 + 2.502 2.512 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.849 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.601 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.289 5.368 + 5.395 5.415 5.466 5.517 5.565 5.592 5.605 5.620 + 5.635 5.663 5.692 6.170 6.393 6.867 6.904 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.436 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.583 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.394 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.624 1.639 1.672 1.696 1.722 + 1.833 1.846 1.959 2.131 2.286 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.578 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.996 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.390 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.601 4.636 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.685 6.169 6.368 6.891 6.932 + 6.991 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679993 -0.028819 + 2 C -0.194223 0.649591 + 3 C -0.601535 -0.026620 + 4 C -0.048281 -0.067820 + 5 C -0.618756 0.004140 + 6 O -0.299169 0.368144 + 7 H 0.208349 0.041682 + 8 H 0.247225 0.012933 + 9 H 0.215240 0.002976 + 10 H 0.287773 -0.036741 + 11 H 0.196363 0.006743 + 12 H 0.197026 0.028569 + 13 H 0.226167 0.005728 + 14 H 0.230065 0.027328 + 15 H 0.227760 0.005091 + 16 H 0.195723 0.000953 + 17 H 0.210267 0.006123 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9557 Y -2.8565 Z 0.4038 + Tot 3.4853 + Quadrupole Moments (Debye-Ang) + XX -39.5963 XY -3.9856 YY -43.8470 + XZ 1.1498 YZ 0.6621 ZZ -39.0436 + Octopole Moments (Debye-Ang^2) + XXX 1.6514 XXY -4.1242 XYY -6.1144 + YYY -2.9906 XXZ 0.8187 XYZ 1.2783 + YYZ -0.0470 XZZ 1.0480 YZZ 1.0531 + ZZZ -0.6209 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.6300 XXXY -0.4529 XXYY -157.6233 + XYYY -4.3009 YYYY -354.3108 XXXZ 9.5076 + XXYZ 1.7255 XYYZ 1.6354 YYYZ -0.8821 + XXZZ -107.0471 XYZZ 0.4950 YYZZ -74.8593 + XZZZ -2.9653 YZZZ 0.7950 ZZZZ -90.8074 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6546781 1.6671281 5.7422416 -1.3923818 -5.7459486 -5.9249954 + 2 6.6854778 0.4942981 -5.3005221 2.5679653 5.3835126 -13.5797359 + 3 -1.1522968 3.8253308 -1.0490624 -5.0819255 0.9410011 3.6177009 + 7 8 9 10 11 12 + 1 2.1285553 0.3100468 -0.4990046 -0.1500947 0.8711841 2.2058108 + 2 0.9375937 0.8174171 2.0815221 0.0018440 -0.4877362 -0.4476275 + 3 0.3332645 -2.1025218 0.7466051 2.4827162 -2.0841970 0.7117406 + 13 14 15 16 17 + 1 -0.0502856 0.3007313 -0.7161578 -0.0854795 -2.3160279 + 2 -2.2168898 0.0371795 0.6551288 2.1158371 0.2547352 + 3 0.4328637 -2.4509909 2.1091704 -0.7318043 -0.5475947 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6546781 1.6671281 5.7422416 -1.3923818 -5.7459486 -5.9249954 + 2 6.6854778 0.4942981 -5.3005221 2.5679653 5.3835126 -13.5797359 + 3 -1.1522968 3.8253308 -1.0490624 -5.0819255 0.9410011 3.6177009 + 7 8 9 10 11 12 + 1 2.1285553 0.3100468 -0.4990046 -0.1500947 0.8711841 2.2058108 + 2 0.9375937 0.8174171 2.0815221 0.0018440 -0.4877362 -0.4476275 + 3 0.3332645 -2.1025218 0.7466051 2.4827162 -2.0841970 0.7117406 + 13 14 15 16 17 + 1 -0.0502856 0.3007313 -0.7161578 -0.0854795 -2.3160279 + 2 -2.2168898 0.0371795 0.6551288 2.1158371 0.2547352 + 3 0.4328637 -2.4509909 2.1091704 -0.7318043 -0.5475947 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4883174 -6.3992294 -8.5878484 4.2591538 9.5746914 12.0334581 + 2 -8.9345857 -2.0358203 6.9381712 -8.3956590 -7.2725076 28.5911565 + 3 0.9805645 -5.7002847 2.2002008 9.8002532 -1.3831733 -8.6264432 + 7 8 9 10 11 12 + 1 -6.3871170 -0.1860843 2.4785809 1.6125040 -2.0100362 -6.3751615 + 2 -2.2582670 -1.9099155 -5.7921546 0.3416101 1.0918169 1.0142175 + 3 -1.0067285 6.2054830 -2.0924566 -7.7944546 6.1951846 -2.1465139 + 13 14 15 16 17 + 1 1.1838802 -1.9979810 1.2230907 -0.7933096 6.8597256 + 2 6.5043751 0.1235253 -1.6738792 -6.1307940 -0.2012898 + 3 -1.3033884 7.1664965 -6.4225426 2.0662191 1.8615841 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785638 0.1146002 -0.2132655 0.0404833 0.1433618 -0.2045715 + 2 -0.3322737 0.0797584 0.2561920 0.7022990 -0.2203028 -0.9311023 + 3 0.0911402 -0.1148623 -0.0062416 -0.1994996 -0.0266949 0.4426776 + 7 8 9 10 11 12 + 1 0.4845440 -0.0518753 -0.2734209 -0.1604769 0.0654275 0.4532055 + 2 0.0960205 0.0486732 0.3716026 -0.0334791 -0.0063242 -0.0134543 + 3 0.0942627 -0.4616907 0.1756990 0.4728664 -0.4687192 0.1846691 + 13 14 15 16 17 + 1 -0.2052108 0.1991277 0.0030366 0.1722421 -0.4886438 + 2 -0.4410041 0.0059082 0.0524748 0.4204614 -0.0554496 + 3 0.1102542 -0.4434352 0.4804616 -0.1707148 -0.1601723 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8996524 4.6423056 3.0187778 -2.9130423 -3.9419136 -5.9312810 + 2 2.5206062 1.4753562 -1.8461443 5.2185759 2.0615741 -14.2023623 + 3 0.0985476 1.9617644 -1.1467829 -4.5368196 0.4623685 4.6276742 + 7 8 9 10 11 12 + 1 3.8578037 -0.0806585 -1.7531171 -1.3320618 1.0858178 3.7955009 + 2 1.2418002 1.0538943 3.4042551 -0.3166215 -0.6004970 -0.5561679 + 3 0.5952488 -3.7214878 1.2001337 4.9277719 -3.7233888 1.2820123 + 13 14 15 16 17 + 1 -0.9631974 1.5322558 -0.5103880 0.7348884 -4.1413426 + 2 -3.9239513 -0.1674620 0.9769020 3.6675697 -0.0073274 + 3 0.7791250 -4.3490076 3.9172943 -1.1925005 -1.1819535 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8996524 4.6423056 3.0187778 -2.9130423 -3.9419136 -5.9312810 + 2 2.5206062 1.4753562 -1.8461443 5.2185759 2.0615741 -14.2023623 + 3 0.0985476 1.9617644 -1.1467829 -4.5368196 0.4623685 4.6276742 + 7 8 9 10 11 12 + 1 3.8578037 -0.0806585 -1.7531171 -1.3320618 1.0858178 3.7955009 + 2 1.2418002 1.0538943 3.4042551 -0.3166215 -0.6004970 -0.5561679 + 3 0.5952488 -3.7214878 1.2001337 4.9277719 -3.7233888 1.2820123 + 13 14 15 16 17 + 1 -0.9631974 1.5322558 -0.5103880 0.7348884 -4.1413426 + 2 -3.9239513 -0.1674620 0.9769020 3.6675697 -0.0073274 + 3 0.7791250 -4.3490076 3.9172943 -1.1925005 -1.1819535 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124464 -0.0248878 0.0400944 0.0057669 -0.0292957 0.0273817 + 2 0.0607934 -0.0136770 -0.0476460 -0.0930748 0.0478162 0.1219985 + 3 -0.0179838 0.0280116 0.0018952 0.0180499 0.0064873 -0.0615932 + 7 8 9 10 11 12 + 1 -0.0837470 0.0085763 0.0469651 0.0301221 -0.0124098 -0.0793736 + 2 -0.0171608 -0.0100623 -0.0651639 0.0066538 0.0027261 0.0030177 + 3 -0.0160412 0.0802169 -0.0299629 -0.0888793 0.0811251 -0.0319259 + 13 14 15 16 17 + 1 0.0348276 -0.0341342 0.0003470 -0.0284604 0.0857813 + 2 0.0774436 0.0008912 -0.0106312 -0.0732205 0.0092960 + 3 -0.0188515 0.0769371 -0.0843733 0.0288851 0.0280028 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001043 -0.0000833 -0.0000003 -0.0000201 0.0008952 -0.0000081 + 2 0.0000180 -0.0000845 0.0000508 0.0001065 0.0000924 -0.0000455 + 3 -0.0000283 -0.0000402 0.0000091 0.0000585 -0.0000113 0.0000162 + 7 8 9 10 11 12 + 1 0.0000389 0.0000049 0.0000034 -0.0000073 -0.0000166 -0.0000179 + 2 -0.0000133 0.0000068 0.0000612 0.0000073 -0.0000144 -0.0000144 + 3 0.0000063 -0.0000005 0.0000183 0.0000206 0.0000047 -0.0000178 + 13 14 15 16 17 + 1 0.0000141 -0.0000006 -0.0000716 -0.0001191 -0.0005074 + 2 -0.0000264 0.0000422 -0.0000048 -0.0001462 -0.0000356 + 3 0.0000030 -0.0000001 0.0000104 0.0000846 -0.0001336 + Max gradient component = 8.952E-04 + RMS gradient = 1.529E-04 + Gradient time: CPU 121.52 s wall 121.55 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7907659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4935022998 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1854385580 2.80E-05 + 2 -272.1857886681 3.59E-06 + 3 -272.1857888529 2.14E-06 + 4 -272.1857889050 6.91E-07 + 5 -272.1857889105 2.92E-07 + 6 -272.1857889124 1.47E-07 + 7 -272.1857889130 5.27E-08 + 8 -272.1857889133 3.36E-08 + 9 -272.1857889134 1.34E-08 + 10 -272.1857889134 7.38E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1142.51 s wall 1148.87 s + SCF energy in the final basis set = -272.1857889134 + Total energy in the final basis set = -272.1857889134 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.542 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.482 1.506 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.117 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.589 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.014 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.307 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 7.000 + 7.283 7.401 7.625 23.970 24.139 24.161 24.269 24.438 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.250 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.293 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.508 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.983 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.596 5.607 + 5.628 5.642 5.659 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.139 24.165 24.286 + 24.434 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680270 -0.028844 + 2 C -0.194131 0.649894 + 3 C -0.601590 -0.026640 + 4 C -0.047937 -0.067717 + 5 C -0.619545 0.004068 + 6 O -0.299322 0.367855 + 7 H 0.208410 0.041673 + 8 H 0.247254 0.012934 + 9 H 0.215298 0.002983 + 10 H 0.287814 -0.036764 + 11 H 0.196358 0.006743 + 12 H 0.197037 0.028589 + 13 H 0.226156 0.005731 + 14 H 0.230152 0.027211 + 15 H 0.228048 0.005111 + 16 H 0.196213 0.000965 + 17 H 0.210057 0.006207 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9544 Y -2.8591 Z 0.4035 + Tot 3.4867 + Quadrupole Moments (Debye-Ang) + XX -39.5978 XY -3.9914 YY -43.8438 + XZ 1.1472 YZ 0.6616 ZZ -39.0448 + Octopole Moments (Debye-Ang^2) + XXX 1.6730 XXY -4.1355 XYY -6.0944 + YYY -3.0055 XXZ 0.8092 XYZ 1.2794 + YYZ -0.0457 XZZ 1.0574 YZZ 1.0512 + ZZZ -0.6222 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.4985 XXXY -0.4954 XXYY -157.5752 + XYYY -4.3621 YYYY -354.2733 XXXZ 9.4734 + XXYZ 1.7324 XYYZ 1.6334 YYYZ -0.8871 + XXZZ -107.0160 XYZZ 0.4815 YYZZ -74.8572 + XZZZ -2.9762 YZZZ 0.7951 ZZZZ -90.8108 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6559576 1.6686652 5.7426326 -1.3934350 -5.7472474 -5.9266162 + 2 6.6858127 0.4935365 -5.3009318 2.5607942 5.3899321 -13.5810444 + 3 -1.1524082 3.8256413 -1.0490929 -5.0845560 0.9426040 3.6177201 + 7 8 9 10 11 12 + 1 2.1286432 0.3101863 -0.4988098 -0.1499481 0.8712319 2.2058535 + 2 0.9376169 0.8174630 2.0817079 0.0017346 -0.4877863 -0.4476593 + 3 0.3332664 -2.1026228 0.7466432 2.4828880 -2.0842285 0.7117453 + 13 14 15 16 17 + 1 -0.0502622 0.3007068 -0.7187058 -0.0870525 -2.3118002 + 2 -2.2169584 0.0369239 0.6551234 2.1181662 0.2555688 + 3 0.4328665 -2.4513171 2.1090799 -0.7328782 -0.5453511 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6559576 1.6686652 5.7426326 -1.3934350 -5.7472474 -5.9266162 + 2 6.6858127 0.4935365 -5.3009318 2.5607942 5.3899321 -13.5810444 + 3 -1.1524082 3.8256413 -1.0490929 -5.0845560 0.9426040 3.6177201 + 7 8 9 10 11 12 + 1 2.1286432 0.3101863 -0.4988098 -0.1499481 0.8712319 2.2058535 + 2 0.9376169 0.8174630 2.0817079 0.0017346 -0.4877863 -0.4476593 + 3 0.3332664 -2.1026228 0.7466432 2.4828880 -2.0842285 0.7117453 + 13 14 15 16 17 + 1 -0.0502622 0.3007068 -0.7187058 -0.0870525 -2.3118002 + 2 -2.2169584 0.0369239 0.6551234 2.1181662 0.2555688 + 3 0.4328665 -2.4513171 2.1090799 -0.7328782 -0.5453511 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4917638 -6.4001643 -8.5881534 4.2704781 9.5485296 12.0361958 + 2 -8.9336883 -2.0365693 6.9380983 -8.3916953 -7.2718706 28.5961314 + 3 0.9796928 -5.6998709 2.2003786 9.8040006 -1.3816978 -8.6268094 + 7 8 9 10 11 12 + 1 -6.3871853 -0.1860100 2.4789253 1.6122745 -2.0101645 -6.3751662 + 2 -2.2584942 -1.9098031 -5.7923059 0.3421759 1.0918994 1.0142175 + 3 -1.0069043 6.2060549 -2.0923464 -7.7952825 6.1953327 -2.1465756 + 13 14 15 16 17 + 1 1.1838261 -1.9982675 1.2376706 -0.7829371 6.8519120 + 2 6.5046278 0.1242996 -1.6736906 -6.1391221 -0.2042107 + 3 -1.3033168 7.1673152 -6.4236007 2.0698203 1.8538093 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784232 0.1144543 -0.2133179 0.0397424 0.1451966 -0.2045012 + 2 -0.3323306 0.0798196 0.2562785 0.7027376 -0.2215759 -0.9312698 + 3 0.0912192 -0.1149757 -0.0062391 -0.1994135 -0.0271482 0.4426778 + 7 8 9 10 11 12 + 1 0.4845237 -0.0518961 -0.2734526 -0.1604706 0.0654326 0.4531976 + 2 0.0960320 0.0486573 0.3715784 -0.0335100 -0.0063240 -0.0134518 + 3 0.0942732 -0.4617040 0.1756776 0.4729013 -0.4687235 0.1846704 + 13 14 15 16 17 + 1 -0.2052089 0.1991568 0.0019149 0.1714530 -0.4878014 + 2 -0.4410096 0.0058897 0.0524979 0.4211580 -0.0551773 + 3 0.1102485 -0.4434772 0.4804845 -0.1709833 -0.1594880 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9017042 4.6419006 3.0187433 -2.9223335 -3.9178064 -5.9325006 + 2 2.5194119 1.4768170 -1.8457334 5.2211562 2.0554197 -14.2058532 + 3 0.0994701 1.9611458 -1.1469314 -4.5381673 0.4596673 4.6280307 + 7 8 9 10 11 12 + 1 3.8578010 -0.0808560 -1.7536272 -1.3319890 1.0858940 3.7954710 + 2 1.2419944 1.0537495 3.4042393 -0.3170542 -0.6005297 -0.5561398 + 3 0.5954133 -3.7219507 1.2000028 4.9283949 -3.7235012 1.2820680 + 13 14 15 16 17 + 1 -0.9631684 1.5325340 -0.5213717 0.7270199 -4.1374153 + 2 -3.9241307 -0.1679945 0.9766998 3.6733033 -0.0053555 + 3 0.7790551 -4.3494740 3.9184280 -1.1949617 -1.1766896 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9017042 4.6419006 3.0187433 -2.9223335 -3.9178064 -5.9325006 + 2 2.5194119 1.4768170 -1.8457334 5.2211562 2.0554197 -14.2058532 + 3 0.0994701 1.9611458 -1.1469314 -4.5381673 0.4596673 4.6280307 + 7 8 9 10 11 12 + 1 3.8578010 -0.0808560 -1.7536272 -1.3319890 1.0858940 3.7954710 + 2 1.2419944 1.0537495 3.4042393 -0.3170542 -0.6005297 -0.5561398 + 3 0.5954133 -3.7219507 1.2000028 4.9283949 -3.7235012 1.2820680 + 13 14 15 16 17 + 1 -0.9631684 1.5325340 -0.5213717 0.7270199 -4.1374153 + 2 -3.9241307 -0.1679945 0.9766998 3.6733033 -0.0053555 + 3 0.7790551 -4.3494740 3.9184280 -1.1949617 -1.1766896 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124283 -0.0248612 0.0401002 0.0058886 -0.0296458 0.0273706 + 2 0.0608120 -0.0137038 -0.0476580 -0.0931250 0.0480282 0.1220330 + 3 -0.0179989 0.0280272 0.0018963 0.0180610 0.0065642 -0.0615957 + 7 8 9 10 11 12 + 1 -0.0837440 0.0085801 0.0469717 0.0301199 -0.0124104 -0.0793714 + 2 -0.0171633 -0.0100593 -0.0651597 0.0066596 0.0027260 0.0030168 + 3 -0.0160436 0.0802208 -0.0299590 -0.0888843 0.0811253 -0.0319261 + 13 14 15 16 17 + 1 0.0348270 -0.0341387 0.0005723 -0.0283063 0.0856192 + 2 0.0774445 0.0008969 -0.0106300 -0.0733601 0.0092423 + 3 -0.0188503 0.0769387 -0.0843850 0.0289449 0.0278647 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000969 -0.0000053 0.0000048 0.0003406 -0.0009734 -0.0000515 + 2 0.0000177 -0.0001000 0.0000536 -0.0001324 -0.0000665 -0.0000030 + 3 -0.0000251 -0.0000323 0.0000115 -0.0000752 -0.0000105 0.0000235 + 7 8 9 10 11 12 + 1 0.0000386 0.0000043 0.0000074 -0.0000133 -0.0000164 -0.0000155 + 2 -0.0000142 0.0000074 0.0000600 0.0000059 -0.0000146 -0.0000166 + 3 0.0000050 -0.0000018 0.0000182 0.0000174 0.0000047 -0.0000180 + 13 14 15 16 17 + 1 0.0000135 -0.0000085 0.0000802 0.0001771 0.0005143 + 2 -0.0000264 0.0000156 0.0000006 0.0001454 0.0000676 + 3 0.0000029 -0.0000144 0.0000066 -0.0000579 0.0001452 + Max gradient component = 9.734E-04 + RMS gradient = 1.704E-04 + Gradient time: CPU 121.54 s wall 121.46 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9243621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4928240338 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1856544002 1.89E-05 + 2 -272.1857888001 2.78E-06 + 3 -272.1857889100 1.53E-06 + 4 -272.1857889367 3.96E-07 + 5 -272.1857889394 2.44E-07 + 6 -272.1857889405 8.14E-08 + 7 -272.1857889411 4.72E-08 + 8 -272.1857889418 2.58E-08 + 9 -272.1857889424 1.16E-08 + 10 -272.1857889422 6.02E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1144.48 s wall 1153.89 s + SCF energy in the final basis set = -272.1857889422 + Total energy in the final basis set = -272.1857889422 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.427 2.477 + 2.502 2.512 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.385 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.769 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.014 4.037 4.056 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.280 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.592 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 7.000 + 7.283 7.401 7.625 23.970 24.139 24.161 24.269 24.438 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.453 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.250 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.293 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.394 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.587 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.877 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.983 + 3.996 4.022 4.046 4.064 4.103 4.120 4.137 4.152 + 4.171 4.190 4.212 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.389 4.390 4.405 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.659 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.139 24.165 24.286 + 24.434 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680055 -0.028817 + 2 C -0.194152 0.649674 + 3 C -0.601619 -0.026637 + 4 C -0.048254 -0.067826 + 5 C -0.619187 0.004089 + 6 O -0.299215 0.368101 + 7 H 0.208391 0.041678 + 8 H 0.247220 0.012933 + 9 H 0.215294 0.002982 + 10 H 0.287782 -0.036745 + 11 H 0.196359 0.006743 + 12 H 0.197033 0.028571 + 13 H 0.226174 0.005731 + 14 H 0.230174 0.027294 + 15 H 0.228012 0.005114 + 16 H 0.195789 0.000955 + 17 H 0.210254 0.006160 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9545 Y -2.8582 Z 0.4034 + Tot 3.4860 + Quadrupole Moments (Debye-Ang) + XX -39.5947 XY -3.9908 YY -43.8462 + XZ 1.1481 YZ 0.6635 ZZ -39.0442 + Octopole Moments (Debye-Ang^2) + XXX 1.6709 XXY -4.1420 XYY -6.1021 + YYY -3.0125 XXZ 0.8136 XYZ 1.2814 + YYZ -0.0496 XZZ 1.0526 YZZ 1.0476 + ZZZ -0.6216 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5321 XXXY -0.5260 XXYY -157.5786 + XYYY -4.3633 YYYY -354.2511 XXXZ 9.4906 + XXYZ 1.7338 XYYZ 1.6292 YYYZ -0.8759 + XXZZ -107.0305 XYZZ 0.4782 YYZZ -74.8497 + XZZZ -2.9714 YZZZ 0.8008 ZZZZ -90.8091 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6551500 1.6682770 5.7426419 -1.3893172 -5.7498203 -5.9251507 + 2 6.6859522 0.4942525 -5.3006881 2.5617336 5.3892870 -13.5821679 + 3 -1.1523429 3.8255343 -1.0490865 -5.0852625 0.9429531 3.6177509 + 7 8 9 10 11 12 + 1 2.1285876 0.3100936 -0.4990001 -0.1499667 0.8712330 2.2058480 + 2 0.9376263 0.8174835 2.0816396 0.0018411 -0.4877534 -0.4476361 + 3 0.3332653 -2.1025624 0.7466139 2.4828344 -2.0842214 0.7117440 + 13 14 15 16 17 + 1 -0.0502395 0.3008470 -0.7174292 -0.0874274 -2.3143269 + 2 -2.2169353 0.0370830 0.6563871 2.1155245 0.2563706 + 3 0.4328665 -2.4513054 2.1088996 -0.7310720 -0.5466088 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6551500 1.6682770 5.7426419 -1.3893172 -5.7498203 -5.9251507 + 2 6.6859522 0.4942525 -5.3006881 2.5617336 5.3892870 -13.5821679 + 3 -1.1523429 3.8255343 -1.0490865 -5.0852625 0.9429531 3.6177509 + 7 8 9 10 11 12 + 1 2.1285876 0.3100936 -0.4990001 -0.1499667 0.8712330 2.2058480 + 2 0.9376263 0.8174835 2.0816396 0.0018411 -0.4877534 -0.4476361 + 3 0.3332653 -2.1025624 0.7466139 2.4828344 -2.0842214 0.7117440 + 13 14 15 16 17 + 1 -0.0502395 0.3008470 -0.7174292 -0.0874274 -2.3143269 + 2 -2.2169353 0.0370830 0.6563871 2.1155245 0.2563706 + 3 0.4328665 -2.4513054 2.1088996 -0.7310720 -0.5466088 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4890094 -6.4012761 -8.5880608 4.2568333 9.5659128 12.0346598 + 2 -8.9345860 -2.0363513 6.9376427 -8.3934673 -7.2594257 28.5938358 + 3 0.9804727 -5.7009221 2.2006544 9.8071334 -1.3856262 -8.6269641 + 7 8 9 10 11 12 + 1 -6.3870203 -0.1861465 2.4788994 1.6122569 -2.0101697 -6.3752270 + 2 -2.2584795 -1.9099140 -5.7922090 0.3417953 1.0918196 1.0142853 + 3 -1.0067906 6.2057723 -2.0925180 -7.7947782 6.1952354 -2.1465248 + 13 14 15 16 17 + 1 1.1837694 -1.9986997 1.2296700 -0.7840686 6.8576765 + 2 6.5045588 0.1240277 -1.6812811 -6.1332757 -0.2089756 + 3 -1.3034537 7.1678788 -6.4224541 2.0642685 1.8586162 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785648 0.1145956 -0.2133156 0.0403369 0.1445352 -0.2045999 + 2 -0.3323144 0.0797432 0.2562630 0.7026790 -0.2221675 -0.9309186 + 3 0.0911616 -0.1148695 -0.0062666 -0.1995415 -0.0269836 0.4426706 + 7 8 9 10 11 12 + 1 0.4845236 -0.0518732 -0.2734305 -0.1604759 0.0654319 0.4532059 + 2 0.0960299 0.0486638 0.3715882 -0.0334940 -0.0063215 -0.0134592 + 3 0.0942653 -0.4617022 0.1756982 0.4728707 -0.4687183 0.1846690 + 13 14 15 16 17 + 1 -0.2052066 0.1991616 0.0025143 0.1714847 -0.4883231 + 2 -0.4410080 0.0059013 0.0530458 0.4205742 -0.0548051 + 3 0.1102576 -0.4435036 0.4803912 -0.1705210 -0.1598778 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8998773 4.6432399 3.0186350 -2.9133535 -3.9310839 -5.9322948 + 2 2.5201610 1.4759462 -1.8455086 5.2219099 2.0451324 -14.2028516 + 3 0.0986687 1.9622080 -1.1471920 -4.5404981 0.4630694 4.6281614 + 7 8 9 10 11 12 + 1 3.8576925 -0.0806457 -1.7534319 -1.3319450 1.0858988 3.7955290 + 2 1.2419721 1.0538344 3.4042029 -0.3167928 -0.6004848 -0.5562235 + 3 0.5953082 -3.7217275 1.2001866 4.9279721 -3.7234152 1.2820195 + 13 14 15 16 17 + 1 -0.9631365 1.5328314 -0.5152022 0.7281988 -4.1408093 + 2 -3.9240860 -0.1678757 0.9825027 3.6699908 -0.0018293 + 3 0.7791847 -4.3500194 3.9175125 -1.1913500 -1.1800889 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8998773 4.6432399 3.0186350 -2.9133535 -3.9310839 -5.9322948 + 2 2.5201610 1.4759462 -1.8455086 5.2219099 2.0451324 -14.2028516 + 3 0.0986687 1.9622080 -1.1471920 -4.5404981 0.4630694 4.6281614 + 7 8 9 10 11 12 + 1 3.8576925 -0.0806457 -1.7534319 -1.3319450 1.0858988 3.7955290 + 2 1.2419721 1.0538344 3.4042029 -0.3167928 -0.6004848 -0.5562235 + 3 0.5953082 -3.7217275 1.2001866 4.9279721 -3.7234152 1.2820195 + 13 14 15 16 17 + 1 -0.9631365 1.5328314 -0.5152022 0.7281988 -4.1408093 + 2 -3.9240860 -0.1678757 0.9825027 3.6699908 -0.0018293 + 3 0.7791847 -4.3500194 3.9175125 -1.1913500 -1.1800889 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124469 -0.0248864 0.0401020 0.0057635 -0.0295060 0.0273875 + 2 0.0608061 -0.0136830 -0.0476577 -0.0931119 0.0481483 0.1219684 + 3 -0.0179867 0.0280090 0.0019009 0.0180943 0.0065178 -0.0615934 + 7 8 9 10 11 12 + 1 -0.0837440 0.0085761 0.0469679 0.0301204 -0.0124104 -0.0793730 + 2 -0.0171630 -0.0100604 -0.0651615 0.0066566 0.0027257 0.0030184 + 3 -0.0160419 0.0802192 -0.0299631 -0.0888794 0.0811244 -0.0319257 + 13 14 15 16 17 + 1 0.0348266 -0.0341411 0.0004499 -0.0283090 0.0857289 + 2 0.0774441 0.0008966 -0.0107460 -0.0732494 0.0091687 + 3 -0.0188522 0.0769469 -0.0843673 0.0288497 0.0279476 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001001 -0.0000500 0.0000025 0.0002630 0.0000378 0.0000019 + 2 0.0000189 -0.0000924 0.0000513 -0.0002567 0.0009744 -0.0001339 + 3 -0.0000265 -0.0000403 0.0000102 -0.0000745 -0.0000696 0.0000254 + 7 8 9 10 11 12 + 1 0.0000393 0.0000042 0.0000049 -0.0000102 -0.0000164 -0.0000172 + 2 -0.0000143 0.0000073 0.0000602 0.0000061 -0.0000144 -0.0000151 + 3 0.0000063 -0.0000006 0.0000175 0.0000196 0.0000049 -0.0000181 + 13 14 15 16 17 + 1 0.0000134 -0.0000008 0.0000030 -0.0001214 -0.0000539 + 2 -0.0000263 0.0000328 -0.0000915 -0.0004357 -0.0000708 + 3 0.0000029 -0.0000028 -0.0000181 0.0001753 -0.0000117 + Max gradient component = 9.744E-04 + RMS gradient = 1.659E-04 + Gradient time: CPU 120.62 s wall 121.13 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9263621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4724651812 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1864149553 3.21E-05 + 2 -272.1857887124 4.12E-06 + 3 -272.1857888972 3.02E-06 + 4 -272.1857889773 9.52E-07 + 5 -272.1857889850 3.77E-07 + 6 -272.1857889867 9.73E-08 + 7 -272.1857889873 3.89E-08 + 8 -272.1857889872 2.33E-08 + 9 -272.1857889870 1.32E-08 + 10 -272.1857889871 5.80E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1147.36 s wall 1155.67 s + SCF energy in the final basis set = -272.1857889871 + Total energy in the final basis set = -272.1857889871 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.414 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.433 4.461 4.479 + 4.511 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.289 5.367 + 5.395 5.415 5.466 5.517 5.564 5.594 5.605 5.620 + 5.635 5.663 5.691 6.170 6.394 6.867 6.904 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.436 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.218 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.527 1.544 1.552 1.561 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.833 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.682 3.710 3.737 3.740 3.780 3.791 3.821 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.520 4.580 4.596 4.601 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.596 5.607 + 5.628 5.642 5.660 5.684 6.169 6.368 6.890 6.932 + 6.991 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.432 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680206 -0.028846 + 2 C -0.194202 0.649808 + 3 C -0.601507 -0.026623 + 4 C -0.047963 -0.067713 + 5 C -0.619116 0.004122 + 6 O -0.299275 0.367904 + 7 H 0.208368 0.041677 + 8 H 0.247259 0.012934 + 9 H 0.215243 0.002977 + 10 H 0.287804 -0.036760 + 11 H 0.196363 0.006743 + 12 H 0.197030 0.028586 + 13 H 0.226149 0.005729 + 14 H 0.230042 0.027243 + 15 H 0.227795 0.005087 + 16 H 0.196146 0.000963 + 17 H 0.210070 0.006170 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9556 Y -2.8573 Z 0.4040 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5995 XY -3.9862 YY -43.8445 + XZ 1.1488 YZ 0.6602 ZZ -39.0441 + Octopole Moments (Debye-Ang^2) + XXX 1.6537 XXY -4.1178 XYY -6.1068 + YYY -2.9837 XXZ 0.8142 XYZ 1.2762 + YYZ -0.0432 XZZ 1.0528 YZZ 1.0567 + ZZZ -0.6215 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5961 XXXY -0.4222 XXYY -157.6198 + XYYY -4.2997 YYYY -354.3331 XXXZ 9.4904 + XXYZ 1.7241 XYYZ 1.6396 YYYZ -0.8933 + XXZZ -107.0326 XYZZ 0.4982 YYZZ -74.8668 + XZZZ -2.9702 YZZZ 0.7893 ZZZZ -90.8092 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6554848 1.6675154 5.7422322 -1.3964884 -5.7434008 -5.9264592 + 2 6.6853380 0.4935829 -5.3007655 2.5670266 5.3841540 -13.5786153 + 3 -1.1523620 3.8254376 -1.0490688 -5.0812220 0.9406545 3.6176702 + 7 8 9 10 11 12 + 1 2.1286108 0.3101395 -0.4988143 -0.1500762 0.8711830 2.2058162 + 2 0.9375843 0.8173965 2.0815902 0.0017376 -0.4877691 -0.4476506 + 3 0.3332656 -2.1025821 0.7466344 2.4827698 -2.0842041 0.7117419 + 13 14 15 16 17 + 1 -0.0503082 0.3005913 -0.7174345 -0.0850984 -2.3134934 + 2 -2.2169129 0.0370207 0.6538648 2.1184817 0.2539360 + 3 0.4328638 -2.4510026 2.1093507 -0.7336146 -0.5463323 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6554848 1.6675154 5.7422322 -1.3964884 -5.7434008 -5.9264592 + 2 6.6853380 0.4935829 -5.3007655 2.5670266 5.3841540 -13.5786153 + 3 -1.1523620 3.8254376 -1.0490688 -5.0812220 0.9406545 3.6176702 + 7 8 9 10 11 12 + 1 2.1286108 0.3101395 -0.4988143 -0.1500762 0.8711830 2.2058162 + 2 0.9375843 0.8173965 2.0815902 0.0017376 -0.4877691 -0.4476506 + 3 0.3332656 -2.1025821 0.7466344 2.4827698 -2.0842041 0.7117419 + 13 14 15 16 17 + 1 -0.0503082 0.3005913 -0.7174345 -0.0850984 -2.3134934 + 2 -2.2169129 0.0370207 0.6538648 2.1184817 0.2539360 + 3 0.4328638 -2.4510026 2.1093507 -0.7336146 -0.5463323 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4910631 -6.3981432 -8.5879413 4.2728289 9.5573356 12.0349841 + 2 -8.9336769 -2.0360535 6.9386255 -8.3938569 -7.2849657 28.5934408 + 3 0.9797913 -5.6992373 2.1999237 9.7971032 -1.3792332 -8.6262653 + 7 8 9 10 11 12 + 1 -6.3872822 -0.1859504 2.4786052 1.6125224 -2.0100308 -6.3750999 + 2 -2.2582835 -1.9098053 -5.7922520 0.3419903 1.0918954 1.0141500 + 3 -1.0068422 6.2057646 -2.0922867 -7.7949542 6.1952808 -2.1465655 + 13 14 15 16 17 + 1 1.1839379 -1.9975677 1.2310969 -0.7921870 6.8539547 + 2 6.5044434 0.1237946 -1.6662811 -6.1366367 -0.1965282 + 3 -1.3032517 7.1659151 -6.4236848 2.0717792 1.8567630 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784228 0.1144605 -0.2132678 0.0398863 0.1440223 -0.2044723 + 2 -0.3322908 0.0798358 0.2562075 0.7023556 -0.2197105 -0.9314518 + 3 0.0911973 -0.1149682 -0.0062141 -0.1993703 -0.0268604 0.4426833 + 7 8 9 10 11 12 + 1 0.4845441 -0.0518982 -0.2734430 -0.1604716 0.0654282 0.4531972 + 2 0.0960228 0.0486667 0.3715927 -0.0334951 -0.0063266 -0.0134469 + 3 0.0942706 -0.4616925 0.1756786 0.4728967 -0.4687243 0.1846706 + 13 14 15 16 17 + 1 -0.2052131 0.1991239 0.0024370 0.1722113 -0.4881219 + 2 -0.4410056 0.0058967 0.0519262 0.4210448 -0.0558216 + 3 0.1102450 -0.4434078 0.4805549 -0.1711777 -0.1597816 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9014719 4.6409910 3.0188865 -2.9220598 -3.9286435 -5.9314790 + 2 2.5198469 1.4762405 -1.8463682 5.2177932 2.0718763 -14.2053519 + 3 0.0993424 1.9607059 -1.1465210 -4.5344703 0.4589535 4.6275218 + 7 8 9 10 11 12 + 1 3.8579125 -0.0808662 -1.7533108 -1.3321065 1.0858129 3.7954422 + 2 1.2418243 1.0538100 3.4042922 -0.3168827 -0.6005407 -0.5560843 + 3 0.5953538 -3.7217102 1.1999516 4.9281903 -3.7234737 1.2820616 + 13 14 15 16 17 + 1 -0.9632302 1.5319758 -0.5165630 0.7337128 -4.1379466 + 2 -3.9239954 -0.1675784 0.9710925 3.6708780 -0.0108524 + 3 0.7789955 -4.3484453 3.9182054 -1.1961171 -1.1785442 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9014719 4.6409910 3.0188865 -2.9220598 -3.9286435 -5.9314790 + 2 2.5198469 1.4762405 -1.8463682 5.2177932 2.0718763 -14.2053519 + 3 0.0993424 1.9607059 -1.1465210 -4.5344703 0.4589535 4.6275218 + 7 8 9 10 11 12 + 1 3.8579125 -0.0808662 -1.7533108 -1.3321065 1.0858129 3.7954422 + 2 1.2418243 1.0538100 3.4042922 -0.3168827 -0.6005407 -0.5560843 + 3 0.5953538 -3.7217102 1.1999516 4.9281903 -3.7234737 1.2820616 + 13 14 15 16 17 + 1 -0.9632302 1.5319758 -0.5165630 0.7337128 -4.1379466 + 2 -3.9239954 -0.1675784 0.9710925 3.6708780 -0.0108524 + 3 0.7789955 -4.3484453 3.9182054 -1.1961171 -1.1785442 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124280 -0.0248630 0.0400926 0.0058925 -0.0294350 0.0273647 + 2 0.0607995 -0.0136980 -0.0476463 -0.0930874 0.0476961 0.1220628 + 3 -0.0179959 0.0280297 0.0018906 0.0180163 0.0065338 -0.0615952 + 7 8 9 10 11 12 + 1 -0.0837471 0.0085802 0.0469689 0.0301215 -0.0124099 -0.0793720 + 2 -0.0171611 -0.0100611 -0.0651621 0.0066568 0.0027264 0.0030160 + 3 -0.0160429 0.0802185 -0.0299588 -0.0888841 0.0811260 -0.0319263 + 13 14 15 16 17 + 1 0.0348279 -0.0341321 0.0004694 -0.0284579 0.0856712 + 2 0.0774439 0.0008914 -0.0105151 -0.0733313 0.0093695 + 3 -0.0188496 0.0769287 -0.0843909 0.0289805 0.0279196 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001012 -0.0000394 0.0000021 0.0000596 -0.0001213 -0.0000617 + 2 0.0000167 -0.0000922 0.0000531 0.0002310 -0.0009498 0.0000846 + 3 -0.0000269 -0.0000322 0.0000105 0.0000569 0.0000482 0.0000148 + 7 8 9 10 11 12 + 1 0.0000381 0.0000049 0.0000060 -0.0000103 -0.0000167 -0.0000162 + 2 -0.0000132 0.0000068 0.0000611 0.0000070 -0.0000146 -0.0000158 + 3 0.0000050 -0.0000017 0.0000191 0.0000185 0.0000046 -0.0000178 + 13 14 15 16 17 + 1 0.0000143 -0.0000088 0.0000058 0.0001808 0.0000640 + 2 -0.0000266 0.0000249 0.0000873 0.0004365 0.0001033 + 3 0.0000031 -0.0000119 0.0000352 -0.0001497 0.0000245 + Max gradient component = 9.498E-04 + RMS gradient = 1.594E-04 + Gradient time: CPU 121.76 s wall 121.72 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0775809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4844188807 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1854468587 2.18E-05 + 2 -272.1857887933 2.68E-06 + 3 -272.1857888872 1.71E-06 + 4 -272.1857889200 4.25E-07 + 5 -272.1857889229 2.20E-07 + 6 -272.1857889241 9.39E-08 + 7 -272.1857889246 4.74E-08 + 8 -272.1857889254 2.84E-08 + 9 -272.1857889261 1.40E-08 + 10 -272.1857889261 5.86E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1141.17 s wall 1150.34 s + SCF energy in the final basis set = -272.1857889261 + Total energy in the final basis set = -272.1857889261 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.224 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.117 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.701 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.385 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.797 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.037 4.055 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.518 5.564 5.593 5.605 5.620 + 5.635 5.663 5.692 6.170 6.394 6.867 6.905 7.000 + 7.283 7.401 7.625 23.970 24.139 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.453 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.218 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.527 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.920 3.949 3.967 3.983 + 3.996 4.023 4.046 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.567 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.139 24.165 24.286 + 24.434 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680047 -0.028815 + 2 C -0.194207 0.649631 + 3 C -0.601537 -0.026616 + 4 C -0.048372 -0.067744 + 5 C -0.618878 0.004044 + 6 O -0.299280 0.368062 + 7 H 0.208381 0.041676 + 8 H 0.247262 0.012932 + 9 H 0.215222 0.002980 + 10 H 0.287809 -0.036748 + 11 H 0.196357 0.006743 + 12 H 0.197022 0.028572 + 13 H 0.226162 0.005728 + 14 H 0.230070 0.027311 + 15 H 0.227612 0.005122 + 16 H 0.196145 0.000966 + 17 H 0.210280 0.006157 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9551 Y -2.8581 Z 0.4038 + Tot 3.4863 + Quadrupole Moments (Debye-Ang) + XX -39.5952 XY -3.9888 YY -43.8432 + XZ 1.1493 YZ 0.6612 ZZ -39.0468 + Octopole Moments (Debye-Ang^2) + XXX 1.6680 XXY -4.1316 XYY -6.1019 + YYY -3.0018 XXZ 0.8106 XYZ 1.2785 + YYZ -0.0499 XZZ 1.0483 YZZ 1.0541 + ZZZ -0.6338 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5282 XXXY -0.4805 XXYY -157.5914 + XYYY -4.3373 YYYY -354.2707 XXXZ 9.4673 + XXYZ 1.7330 XYYZ 1.6282 YYYZ -0.8731 + XXZZ -107.0396 XYZZ 0.4926 YYZZ -74.8612 + XZZZ -2.9905 YZZZ 0.8036 ZZZZ -90.8180 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553731 1.6677408 5.7424523 -1.3915916 -5.7474045 -5.9258152 + 2 6.6856547 0.4939660 -5.3007357 2.5623616 5.3878677 -13.5803497 + 3 -1.1520198 3.8259196 -1.0489208 -5.0811184 0.9385746 3.6186764 + 7 8 9 10 11 12 + 1 2.1285982 0.3101670 -0.4989263 -0.1501073 0.8712238 2.2058298 + 2 0.9376051 0.8174499 2.0816046 0.0018216 -0.4877699 -0.4476423 + 3 0.3332884 -2.1025459 0.7466968 2.4828237 -2.0841966 0.7117571 + 13 14 15 16 17 + 1 -0.0502753 0.3008823 -0.7173867 -0.0857277 -2.3150326 + 2 -2.2169227 0.0369003 0.6549011 2.1182731 0.2550146 + 3 0.4328880 -2.4511973 2.1065952 -0.7316478 -0.5455731 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553731 1.6677408 5.7424523 -1.3915916 -5.7474045 -5.9258152 + 2 6.6856547 0.4939660 -5.3007357 2.5623616 5.3878677 -13.5803497 + 3 -1.1520198 3.8259196 -1.0489208 -5.0811184 0.9385746 3.6186764 + 7 8 9 10 11 12 + 1 2.1285982 0.3101670 -0.4989263 -0.1501073 0.8712238 2.2058298 + 2 0.9376051 0.8174499 2.0816046 0.0018216 -0.4877699 -0.4476423 + 3 0.3332884 -2.1025459 0.7466968 2.4828237 -2.0841966 0.7117571 + 13 14 15 16 17 + 1 -0.0502753 0.3008823 -0.7173867 -0.0857277 -2.3150326 + 2 -2.2169227 0.0369003 0.6549011 2.1182731 0.2550146 + 3 0.4328880 -2.4511973 2.1065952 -0.7316478 -0.5455731 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4898712 -6.3997431 -8.5885413 4.2623587 9.5617751 12.0341988 + 2 -8.9353893 -2.0366203 6.9389869 -8.3894456 -7.2739377 28.5946772 + 3 0.9787723 -5.7008487 2.1998570 9.7929718 -1.3625013 -8.6276685 + 7 8 9 10 11 12 + 1 -6.3872185 -0.1860292 2.4787028 1.6126633 -2.0102093 -6.3752052 + 2 -2.2583653 -1.9097527 -5.7922910 0.3419724 1.0918652 1.0142625 + 3 -1.0068859 6.2059601 -2.0922633 -7.7947537 6.1952199 -2.1464842 + 13 14 15 16 17 + 1 1.1838964 -1.9972170 1.2310576 -0.7905754 6.8599574 + 2 6.5044698 0.1231381 -1.6723022 -6.1393682 -0.2018999 + 3 -1.3033597 7.1663352 -6.4181495 2.0616620 1.8521364 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784645 0.1145340 -0.2132795 0.0401926 0.1443724 -0.2044913 + 2 -0.3322061 0.0798009 0.2561750 0.7023793 -0.2209926 -0.9312781 + 3 0.0912222 -0.1149273 -0.0062337 -0.1990555 -0.0277037 0.4426260 + 7 8 9 10 11 12 + 1 0.4845409 -0.0518928 -0.2734439 -0.1604754 0.0654354 0.4532032 + 2 0.0960247 0.0486583 0.3715957 -0.0335026 -0.0063238 -0.0134554 + 3 0.0942697 -0.4617148 0.1756714 0.4728799 -0.4687192 0.1846636 + 13 14 15 16 17 + 1 -0.2052105 0.1990717 0.0024287 0.1720440 -0.4885650 + 2 -0.4410055 0.0059614 0.0523564 0.4211834 -0.0553708 + 3 0.1102489 -0.4434180 0.4799727 -0.1703909 -0.1593911 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9004210 4.6422880 3.0192787 -2.9165348 -3.9292925 -5.9313073 + 2 2.5211747 1.4764535 -1.8467337 5.2177160 2.0590858 -14.2050878 + 3 0.0999974 1.9617933 -1.1465885 -4.5309635 0.4459528 4.6280027 + 7 8 9 10 11 12 + 1 3.8578639 -0.0808194 -1.7532963 -1.3322147 1.0859447 3.7955282 + 2 1.2418838 1.0537101 3.4043148 -0.3169423 -0.6005118 -0.5561978 + 3 0.5953770 -3.7219223 1.1998719 4.9279504 -3.7234233 1.2819712 + 13 14 15 16 17 + 1 -0.9632247 1.5314160 -0.5165643 0.7327876 -4.1422742 + 2 -3.9240115 -0.1668887 0.9756251 3.6734354 -0.0070256 + 3 0.7790763 -4.3486608 3.9153011 -1.1885964 -1.1751394 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9004210 4.6422880 3.0192787 -2.9165348 -3.9292925 -5.9313073 + 2 2.5211747 1.4764535 -1.8467337 5.2177160 2.0590858 -14.2050878 + 3 0.0999974 1.9617933 -1.1465885 -4.5309635 0.4459528 4.6280027 + 7 8 9 10 11 12 + 1 3.8578639 -0.0808194 -1.7532963 -1.3322147 1.0859447 3.7955282 + 2 1.2418838 1.0537101 3.4043148 -0.3169423 -0.6005118 -0.5561978 + 3 0.5953770 -3.7219223 1.1998719 4.9279504 -3.7234233 1.2819712 + 13 14 15 16 17 + 1 -0.9632247 1.5314160 -0.5165643 0.7327876 -4.1422742 + 2 -3.9240115 -0.1668887 0.9756251 3.6734354 -0.0070256 + 3 0.7790763 -4.3486608 3.9153011 -1.1885964 -1.1751394 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124394 -0.0248794 0.0400920 0.0058056 -0.0294914 0.0273675 + 2 0.0607838 -0.0136933 -0.0476407 -0.0930633 0.0479302 0.1220310 + 3 -0.0180012 0.0280220 0.0018941 0.0179686 0.0066926 -0.0615814 + 7 8 9 10 11 12 + 1 -0.0837467 0.0085794 0.0469683 0.0301227 -0.0124113 -0.0793733 + 2 -0.0171617 -0.0100592 -0.0651626 0.0066585 0.0027260 0.0030179 + 3 -0.0160427 0.0802221 -0.0299571 -0.0888806 0.0811250 -0.0319248 + 13 14 15 16 17 + 1 0.0348278 -0.0341190 0.0004716 -0.0284259 0.0857726 + 2 0.0774439 0.0008798 -0.0106074 -0.0733654 0.0092827 + 3 -0.0188504 0.0769276 -0.0842811 0.0288207 0.0278466 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001022 -0.0000596 0.0000021 0.0002304 -0.0000409 -0.0000473 + 2 0.0000178 -0.0000932 0.0000518 -0.0000520 -0.0000467 -0.0000074 + 3 -0.0000290 -0.0000410 0.0000081 -0.0001971 0.0010151 0.0000551 + 7 8 9 10 11 12 + 1 0.0000379 0.0000050 0.0000046 -0.0000114 -0.0000167 -0.0000174 + 2 -0.0000133 0.0000064 0.0000615 0.0000076 -0.0000143 -0.0000151 + 3 0.0000065 -0.0000008 0.0000198 0.0000196 0.0000057 -0.0000171 + 13 14 15 16 17 + 1 0.0000137 0.0000340 0.0000069 0.0001026 -0.0001417 + 2 -0.0000261 -0.0000092 -0.0000271 0.0001584 0.0000009 + 3 0.0000031 -0.0000133 -0.0005616 -0.0001524 -0.0001206 + Max gradient component = 1.015E-03 + RMS gradient = 1.761E-04 + Gradient time: CPU 122.10 s wall 122.00 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0795809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4808594071 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858564576 2.71E-05 + 2 -272.1857886225 3.70E-06 + 3 -272.1857888230 1.97E-06 + 4 -272.1857888670 6.49E-07 + 5 -272.1857888720 3.08E-07 + 6 -272.1857888741 1.19E-07 + 7 -272.1857888749 5.80E-08 + 8 -272.1857888753 3.83E-08 + 9 -272.1857888757 1.66E-08 + 10 -272.1857888756 6.61E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1144.10 s wall 1154.12 s + SCF energy in the final basis set = -272.1857888756 + Total energy in the final basis set = -272.1857888756 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.506 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.427 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.500 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.769 3.796 3.823 3.848 + 3.876 3.878 3.897 3.922 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.433 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.516 5.565 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.250 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.286 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.538 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.922 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.346 4.353 4.389 4.390 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.569 5.596 5.607 + 5.628 5.642 5.659 5.684 6.169 6.368 6.891 6.932 + 6.991 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680215 -0.028849 + 2 C -0.194148 0.649852 + 3 C -0.601588 -0.026644 + 4 C -0.047845 -0.067796 + 5 C -0.619425 0.004166 + 6 O -0.299210 0.367943 + 7 H 0.208378 0.041679 + 8 H 0.247216 0.012935 + 9 H 0.215316 0.002979 + 10 H 0.287777 -0.036757 + 11 H 0.196365 0.006744 + 12 H 0.197041 0.028585 + 13 H 0.226160 0.005731 + 14 H 0.230147 0.027226 + 15 H 0.228195 0.005080 + 16 H 0.195792 0.000952 + 17 H 0.210045 0.006174 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9551 Y -2.8574 Z 0.4035 + Tot 3.4857 + Quadrupole Moments (Debye-Ang) + XX -39.5989 XY -3.9883 YY -43.8475 + XZ 1.1477 YZ 0.6624 ZZ -39.0415 + Octopole Moments (Debye-Ang^2) + XXX 1.6565 XXY -4.1281 XYY -6.1070 + YYY -2.9943 XXZ 0.8173 XYZ 1.2792 + YYZ -0.0429 XZZ 1.0570 YZZ 1.0502 + ZZZ -0.6093 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.6000 XXXY -0.4678 XXYY -157.6070 + XYYY -4.3258 YYYY -354.3134 XXXZ 9.5137 + XXYZ 1.7249 XYYZ 1.6406 YYYZ -0.8961 + XXZZ -107.0234 XYZZ 0.4839 YYZZ -74.8553 + XZZZ -2.9511 YZZZ 0.7865 ZZZZ -90.8003 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552617 1.6680514 5.7424217 -1.3942221 -5.7458016 -5.9257960 + 2 6.6856356 0.4938692 -5.3007180 2.5664021 5.3855690 -13.5804303 + 3 -1.1526851 3.8250521 -1.0492345 -5.0853582 0.9450064 3.6167446 + 7 8 9 10 11 12 + 1 2.1286002 0.3100661 -0.4988882 -0.1499355 0.8711922 2.2058345 + 2 0.9376055 0.8174302 2.0816252 0.0017570 -0.4877526 -0.4476444 + 3 0.3332425 -2.1025985 0.7465514 2.4827804 -2.0842289 0.7117289 + 13 14 15 16 17 + 1 -0.0502725 0.3005561 -0.7174772 -0.0868017 -2.3127891 + 2 -2.2169254 0.0372031 0.6553522 2.1157306 0.2552910 + 3 0.4328423 -2.4511105 2.1116655 -0.7330321 -0.5473663 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552617 1.6680514 5.7424217 -1.3942221 -5.7458016 -5.9257960 + 2 6.6856356 0.4938692 -5.3007180 2.5664021 5.3855690 -13.5804303 + 3 -1.1526851 3.8250521 -1.0492345 -5.0853582 0.9450064 3.6167446 + 7 8 9 10 11 12 + 1 2.1286002 0.3100661 -0.4988882 -0.1499355 0.8711922 2.2058345 + 2 0.9376055 0.8174302 2.0816252 0.0017570 -0.4877526 -0.4476444 + 3 0.3332425 -2.1025985 0.7465514 2.4827804 -2.0842289 0.7117289 + 13 14 15 16 17 + 1 -0.0502725 0.3005561 -0.7174772 -0.0868017 -2.3127891 + 2 -2.2169254 0.0372031 0.6553522 2.1157306 0.2552910 + 3 0.4328423 -2.4511105 2.1116655 -0.7330321 -0.5473663 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4902082 -6.3996688 -8.5874569 4.2673110 9.5614580 12.0354436 + 2 -8.9328803 -2.0357778 6.9372799 -8.3978802 -7.2704448 28.5926006 + 3 0.9814854 -5.6993047 2.2007185 9.8112751 -1.4023399 -8.6255647 + 7 8 9 10 11 12 + 1 -6.3870832 -0.1860661 2.4788012 1.6121169 -2.0099917 -6.3751212 + 2 -2.2583967 -1.9099660 -5.7921682 0.3418129 1.0918498 1.0141720 + 3 -1.0067471 6.2055756 -2.0925393 -7.7949766 6.1952956 -2.1466059 + 13 14 15 16 17 + 1 1.1838107 -1.9990490 1.2297021 -0.7856728 6.8516744 + 2 6.5045316 0.1246846 -1.6752653 -6.1305481 -0.2036041 + 3 -1.3033451 7.1674543 -6.4280015 2.0743759 1.8632444 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785227 0.1145217 -0.2133043 0.0400308 0.1441855 -0.2045807 + 2 -0.3323987 0.0797775 0.2562958 0.7026548 -0.2208857 -0.9310929 + 3 0.0911371 -0.1149108 -0.0062467 -0.1998575 -0.0261407 0.4427282 + 7 8 9 10 11 12 + 1 0.4845266 -0.0518786 -0.2734295 -0.1604721 0.0654248 0.4531999 + 2 0.0960279 0.0486721 0.3715851 -0.0334864 -0.0063243 -0.0134506 + 3 0.0942662 -0.4616797 0.1757052 0.4728873 -0.4687233 0.1846759 + 13 14 15 16 17 + 1 -0.2052092 0.1992138 0.0025229 0.1716514 -0.4878802 + 2 -0.4410080 0.0058367 0.0526162 0.4204362 -0.0552557 + 3 0.1102537 -0.4434933 0.4809733 -0.1713069 -0.1602680 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9009349 4.6419359 3.0182394 -2.9188790 -3.9304323 -5.9324641 + 2 2.5188394 1.4757274 -1.8451419 5.2219866 2.0579187 -14.2031194 + 3 0.0980197 1.9611151 -1.1471220 -4.5440213 0.4760717 4.6276840 + 7 8 9 10 11 12 + 1 3.8577404 -0.0806941 -1.7534457 -1.3318378 1.0857673 3.7954425 + 2 1.2419116 1.0539338 3.4041785 -0.3167329 -0.6005137 -0.5561094 + 3 0.5952852 -3.7215144 1.2002642 4.9282102 -3.7234651 1.2821097 + 13 14 15 16 17 + 1 -0.9631419 1.5333898 -0.5151938 0.7291198 -4.1364813 + 2 -3.9240691 -0.1685657 0.9779739 3.6674374 -0.0056552 + 3 0.7791033 -4.3497999 3.9204230 -1.1988666 -1.1834969 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9009349 4.6419359 3.0182394 -2.9188790 -3.9304323 -5.9324641 + 2 2.5188394 1.4757274 -1.8451419 5.2219866 2.0579187 -14.2031194 + 3 0.0980197 1.9611151 -1.1471220 -4.5440213 0.4760717 4.6276840 + 7 8 9 10 11 12 + 1 3.8577404 -0.0806941 -1.7534457 -1.3318378 1.0857673 3.7954425 + 2 1.2419116 1.0539338 3.4041785 -0.3167329 -0.6005137 -0.5561094 + 3 0.5952852 -3.7215144 1.2002642 4.9282102 -3.7234651 1.2821097 + 13 14 15 16 17 + 1 -0.9631419 1.5333898 -0.5151938 0.7291198 -4.1364813 + 2 -3.9240691 -0.1685657 0.9779739 3.6674374 -0.0056552 + 3 0.7791033 -4.3497999 3.9204230 -1.1988666 -1.1834969 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124354 -0.0248699 0.0401026 0.0058505 -0.0294497 0.0273846 + 2 0.0608217 -0.0136877 -0.0476634 -0.0931360 0.0479140 0.1220003 + 3 -0.0179816 0.0280168 0.0018973 0.0181422 0.0063594 -0.0616072 + 7 8 9 10 11 12 + 1 -0.0837444 0.0085769 0.0469685 0.0301193 -0.0124090 -0.0793717 + 2 -0.0171625 -0.0100623 -0.0651609 0.0066549 0.0027261 0.0030166 + 3 -0.0160420 0.0802155 -0.0299647 -0.0888829 0.0811254 -0.0319272 + 13 14 15 16 17 + 1 0.0348268 -0.0341542 0.0004476 -0.0283408 0.0856274 + 2 0.0774442 0.0009083 -0.0106537 -0.0732151 0.0092555 + 3 -0.0188514 0.0769480 -0.0844774 0.0290093 0.0280206 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000990 -0.0000297 0.0000026 0.0000912 -0.0000401 -0.0000125 + 2 0.0000178 -0.0000914 0.0000525 0.0000273 0.0000713 -0.0000416 + 3 -0.0000244 -0.0000314 0.0000126 0.0001803 -0.0010430 -0.0000150 + 7 8 9 10 11 12 + 1 0.0000395 0.0000041 0.0000062 -0.0000092 -0.0000164 -0.0000160 + 2 -0.0000142 0.0000077 0.0000597 0.0000056 -0.0000147 -0.0000158 + 3 0.0000048 -0.0000015 0.0000168 0.0000185 0.0000037 -0.0000187 + 13 14 15 16 17 + 1 0.0000140 -0.0000435 0.0000017 -0.0000442 0.0001513 + 2 -0.0000268 0.0000669 0.0000233 -0.0001591 0.0000315 + 3 0.0000029 -0.0000014 0.0005828 0.0001795 0.0001337 + Max gradient component = 1.043E-03 + RMS gradient = 1.781E-04 + Gradient time: CPU 122.63 s wall 122.72 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2348207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4714392266 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9072 shell pairs + There are 47008 function pairs ( 56544 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857374703 1.84E-05 + 2 -272.1857896923 2.17E-06 + 3 -272.1857897689 1.15E-06 + 4 -272.1857897863 3.21E-07 + 5 -272.1857897886 1.64E-07 + 6 -272.1857897899 1.01E-07 + 7 -272.1857897905 4.08E-08 + 8 -272.1857897908 2.52E-08 + 9 -272.1857897910 1.14E-08 + 10 -272.1857897907 6.52E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1139.03 s wall 1149.00 s + SCF energy in the final basis set = -272.1857897907 + Total energy in the final basis set = -272.1857897907 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.955 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.289 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.169 6.393 6.867 6.904 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.728 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.833 1.846 1.959 2.131 2.286 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.996 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.636 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.368 6.890 6.931 + 6.991 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680147 -0.028824 + 2 C -0.193959 0.649564 + 3 C -0.601576 -0.026631 + 4 C -0.048333 -0.067840 + 5 C -0.619100 0.004132 + 6 O -0.299305 0.368199 + 7 H 0.208388 0.041662 + 8 H 0.247240 0.012930 + 9 H 0.215279 0.002977 + 10 H 0.287773 -0.036740 + 11 H 0.196362 0.006742 + 12 H 0.197018 0.028589 + 13 H 0.226153 0.005731 + 14 H 0.230160 0.027295 + 15 H 0.227924 0.005099 + 16 H 0.195929 0.000957 + 17 H 0.210193 0.006159 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9583 Y -2.8581 Z 0.4038 + Tot 3.4881 + Quadrupole Moments (Debye-Ang) + XX -39.6016 XY -3.9913 YY -43.8461 + XZ 1.1488 YZ 0.6615 ZZ -39.0432 + Octopole Moments (Debye-Ang^2) + XXX 1.6284 XXY -4.1378 XYY -6.1189 + YYY -3.0006 XXZ 0.8146 XYZ 1.2788 + YYZ -0.0475 XZZ 1.0460 YZZ 1.0517 + ZZZ -0.6204 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.6575 XXXY -0.5140 XXYY -157.6232 + XYYY -4.3604 YYYY -354.2986 XXXZ 9.4949 + XXYZ 1.7299 XYYZ 1.6336 YYYZ -0.8860 + XXZZ -107.0450 XYZZ 0.4797 YYZZ -74.8579 + XZZZ -2.9679 YZZZ 0.7942 ZZZZ -90.8031 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552459 1.6671726 5.7413899 -1.3866483 -5.7457931 -5.9308913 + 2 6.6852844 0.4928581 -5.3009087 2.5607688 5.3873742 -13.5757271 + 3 -1.1523261 3.8252723 -1.0489772 -5.0816876 0.9417893 3.6161111 + 7 8 9 10 11 12 + 1 2.1285834 0.3101136 -0.4988959 -0.1500613 0.8711137 2.2057598 + 2 0.9375731 0.8173939 2.0815765 0.0016598 -0.4877804 -0.4476531 + 3 0.3332652 -2.1025516 0.7466216 2.4826827 -2.0841467 0.7117357 + 13 14 15 16 17 + 1 -0.0505378 0.3008960 -0.7173321 -0.0862029 -2.3139122 + 2 -2.2168207 0.0368950 0.6551919 2.1170114 0.2553029 + 3 0.4328509 -2.4509560 2.1091558 -0.7323428 -0.5464967 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552459 1.6671726 5.7413899 -1.3866483 -5.7457931 -5.9308913 + 2 6.6852844 0.4928581 -5.3009087 2.5607688 5.3873742 -13.5757271 + 3 -1.1523261 3.8252723 -1.0489772 -5.0816876 0.9417893 3.6161111 + 7 8 9 10 11 12 + 1 2.1285834 0.3101136 -0.4988959 -0.1500613 0.8711137 2.2057598 + 2 0.9375731 0.8173939 2.0815765 0.0016598 -0.4877804 -0.4476531 + 3 0.3332652 -2.1025516 0.7466216 2.4826827 -2.0841467 0.7117357 + 13 14 15 16 17 + 1 -0.0505378 0.3008960 -0.7173321 -0.0862029 -2.3139122 + 2 -2.2168207 0.0368950 0.6551919 2.1170114 0.2553029 + 3 0.4328509 -2.4509560 2.1091558 -0.7323428 -0.5464967 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4902811 -6.3988090 -8.5867666 4.2476467 9.5602288 12.0508402 + 2 -8.9335164 -2.0354868 6.9392399 -8.3877368 -7.2721155 28.5863215 + 3 0.9800257 -5.7003522 2.2003743 9.8007532 -1.3827683 -8.6250700 + 7 8 9 10 11 12 + 1 -6.3871573 -0.1860126 2.4787278 1.6124861 -2.0099974 -6.3749167 + 2 -2.2583955 -1.9097196 -5.7922471 0.3418844 1.0917799 1.0141476 + 3 -1.0068433 6.2057164 -2.0924756 -7.7945367 6.1950917 -2.1464401 + 13 14 15 16 17 + 1 1.1840659 -1.9980467 1.2303125 -0.7883295 6.8560090 + 2 6.5040704 0.1230944 -1.6736018 -6.1347998 -0.2029190 + 3 -1.3033346 7.1672889 -6.4231690 2.0680779 1.8576616 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784813 0.1145580 -0.2132455 0.0410158 0.1442490 -0.2055013 + 2 -0.3323013 0.0798553 0.2562028 0.7022259 -0.2209878 -0.9309624 + 3 0.0911808 -0.1148796 -0.0062544 -0.1993903 -0.0268966 0.4426427 + 7 8 9 10 11 12 + 1 0.4845438 -0.0518901 -0.2734395 -0.1604791 0.0654383 0.4532068 + 2 0.0960319 0.0486608 0.3716004 -0.0334791 -0.0063173 -0.0134452 + 3 0.0942719 -0.4617021 0.1756960 0.4728960 -0.4687340 0.1846681 + 13 14 15 16 17 + 1 -0.2052139 0.1991350 0.0024672 0.1718518 -0.4882150 + 2 -0.4410070 0.0059780 0.0524667 0.4207976 -0.0553192 + 3 0.1102535 -0.4435485 0.4804632 -0.1708507 -0.1598160 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9009765 4.6418712 3.0185317 -2.9076697 -3.9292375 -5.9418496 + 2 2.5197486 1.4763584 -1.8468407 5.2176568 2.0578344 -14.2014714 + 3 0.0990832 1.9619078 -1.1470343 -4.5376287 0.4613269 4.6278199 + 7 8 9 10 11 12 + 1 3.8578147 -0.0807852 -1.7533557 -1.3320771 1.0858405 3.7953053 + 2 1.2419371 1.0537316 3.4042932 -0.3167121 -0.6004211 -0.5560814 + 3 0.5953553 -3.7216829 1.2001381 4.9278605 -3.7233310 1.2819444 + 13 14 15 16 17 + 1 -0.9631294 1.5321507 -0.5159032 0.7310915 -4.1395747 + 2 -3.9237141 -0.1668522 0.9765673 3.6702864 -0.0063208 + 3 0.7790849 -4.3497231 3.9179365 -1.1937835 -1.1792741 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9009765 4.6418712 3.0185317 -2.9076697 -3.9292375 -5.9418496 + 2 2.5197486 1.4763584 -1.8468407 5.2176568 2.0578344 -14.2014714 + 3 0.0990832 1.9619078 -1.1470343 -4.5376287 0.4613269 4.6278199 + 7 8 9 10 11 12 + 1 3.8578147 -0.0807852 -1.7533557 -1.3320771 1.0858405 3.7953053 + 2 1.2419371 1.0537316 3.4042932 -0.3167121 -0.6004211 -0.5560814 + 3 0.5953553 -3.7216829 1.2001381 4.9278605 -3.7233310 1.2819444 + 13 14 15 16 17 + 1 -0.9631294 1.5321507 -0.5159032 0.7310915 -4.1395747 + 2 -3.9237141 -0.1668522 0.9765673 3.6702864 -0.0063208 + 3 0.7790849 -4.3497231 3.9179365 -1.1937835 -1.1792741 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124331 -0.0248798 0.0400888 0.0056900 -0.0294658 0.0275201 + 2 0.0608025 -0.0137072 -0.0476424 -0.0930665 0.0479392 0.1219899 + 3 -0.0179918 0.0280105 0.0018989 0.0180548 0.0065196 -0.0615930 + 7 8 9 10 11 12 + 1 -0.0837467 0.0085788 0.0469687 0.0301224 -0.0124113 -0.0793721 + 2 -0.0171634 -0.0100600 -0.0651634 0.0066538 0.0027244 0.0030157 + 3 -0.0160429 0.0802193 -0.0299623 -0.0888820 0.0811261 -0.0319249 + 13 14 15 16 17 + 1 0.0348270 -0.0341316 0.0004615 -0.0283848 0.0857018 + 2 0.0774428 0.0008786 -0.0106268 -0.0732872 0.0092699 + 3 -0.0188514 0.0769502 -0.0843790 0.0289160 0.0279319 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001068 -0.0000869 -0.0000017 0.0000345 -0.0000186 0.0001181 + 2 0.0000178 -0.0001221 0.0000508 -0.0001518 0.0000445 0.0001506 + 3 -0.0000282 -0.0000411 0.0000073 0.0001015 -0.0000290 -0.0000893 + 7 8 9 10 11 12 + 1 0.0000378 0.0000045 0.0000054 -0.0000089 -0.0000162 -0.0000170 + 2 -0.0000167 0.0000068 0.0000596 0.0000068 -0.0000145 -0.0000164 + 3 0.0000062 -0.0000010 0.0000178 0.0000205 0.0000061 -0.0000169 + 13 14 15 16 17 + 1 0.0000117 0.0000035 0.0000058 0.0000260 0.0000088 + 2 -0.0000286 -0.0000062 -0.0000027 0.0000084 0.0000138 + 3 0.0000033 0.0000115 0.0000075 0.0000169 0.0000067 + Max gradient component = 1.518E-04 + RMS gradient = 5.084E-05 + Gradient time: CPU 122.13 s wall 122.14 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2328207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4938355208 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858290483 2.43E-05 + 2 -272.1857895396 2.27E-06 + 3 -272.1857896352 1.53E-06 + 4 -272.1857896673 5.44E-07 + 5 -272.1857896739 2.52E-07 + 6 -272.1857896754 1.41E-07 + 7 -272.1857896762 5.50E-08 + 8 -272.1857896767 2.06E-08 + 9 -272.1857896770 9.64E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1028.67 s wall 1038.51 s + SCF energy in the final basis set = -272.1857896770 + Total energy in the final basis set = -272.1857896770 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.512 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.414 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.171 6.395 6.867 6.905 7.000 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.250 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.528 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.685 6.170 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.434 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680115 -0.028839 + 2 C -0.194395 0.649915 + 3 C -0.601550 -0.026629 + 4 C -0.047883 -0.067703 + 5 C -0.619202 0.004079 + 6 O -0.299184 0.367814 + 7 H 0.208370 0.041693 + 8 H 0.247239 0.012937 + 9 H 0.215259 0.002982 + 10 H 0.287814 -0.036764 + 11 H 0.196360 0.006744 + 12 H 0.197044 0.028568 + 13 H 0.226169 0.005728 + 14 H 0.230055 0.027242 + 15 H 0.227883 0.005102 + 16 H 0.196007 0.000961 + 17 H 0.210131 0.006171 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9518 Y -2.8574 Z 0.4036 + Tot 3.4838 + Quadrupole Moments (Debye-Ang) + XX -39.5925 XY -3.9858 YY -43.8446 + XZ 1.1481 YZ 0.6622 ZZ -39.0452 + Octopole Moments (Debye-Ang^2) + XXX 1.6961 XXY -4.1219 XYY -6.0899 + YYY -2.9956 XXZ 0.8132 XYZ 1.2789 + YYZ -0.0453 XZZ 1.0594 YZZ 1.0526 + ZZZ -0.6228 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.4708 XXXY -0.4342 XXYY -157.5752 + XYYY -4.3027 YYYY -354.2855 XXXZ 9.4861 + XXYZ 1.7279 XYYZ 1.6352 YYYZ -0.8832 + XXZZ -107.0181 XYZZ 0.4967 YYZZ -74.8586 + XZZZ -2.9737 YZZZ 0.7959 ZZZZ -90.8153 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553890 1.6686202 5.7434853 -1.3991728 -5.7474139 -5.9207125 + 2 6.6860061 0.4949781 -5.3005447 2.5679798 5.3860657 -13.5850421 + 3 -1.1523788 3.8256998 -1.0491782 -5.0847879 0.9418086 3.6193044 + 7 8 9 10 11 12 + 1 2.1286150 0.3101195 -0.4989186 -0.1499816 0.8713023 2.2059045 + 2 0.9376375 0.8174862 2.0816534 0.0019189 -0.4877420 -0.4476336 + 3 0.3332657 -2.1025929 0.7466266 2.4829215 -2.0842789 0.7117503 + 13 14 15 16 17 + 1 -0.0500096 0.3005419 -0.7175315 -0.0863262 -2.3139110 + 2 -2.2170276 0.0372084 0.6550605 2.1169929 0.2550026 + 3 0.4328793 -2.4513518 2.1090979 -0.7323402 -0.5464454 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553890 1.6686202 5.7434853 -1.3991728 -5.7474139 -5.9207125 + 2 6.6860061 0.4949781 -5.3005447 2.5679798 5.3860657 -13.5850421 + 3 -1.1523788 3.8256998 -1.0491782 -5.0847879 0.9418086 3.6193044 + 7 8 9 10 11 12 + 1 2.1286150 0.3101195 -0.4989186 -0.1499816 0.8713023 2.2059045 + 2 0.9376375 0.8174862 2.0816534 0.0019189 -0.4877420 -0.4476336 + 3 0.3332657 -2.1025929 0.7466266 2.4829215 -2.0842789 0.7117503 + 13 14 15 16 17 + 1 -0.0500096 0.3005419 -0.7175315 -0.0863262 -2.3139110 + 2 -2.2170276 0.0372084 0.6550605 2.1169929 0.2550026 + 3 0.4328793 -2.4513518 2.1090979 -0.7323402 -0.5464454 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4897986 -6.4006281 -8.5892330 4.2820758 9.5629964 12.0187793 + 2 -8.9347500 -2.0369260 6.9370239 -8.3995241 -7.2722692 28.6009085 + 3 0.9802336 -5.6998038 2.2002009 9.8034499 -1.3820692 -8.6281295 + 7 8 9 10 11 12 + 1 -6.3871451 -0.1860832 2.4787773 1.6122987 -2.0102028 -6.3754103 + 2 -2.2583677 -1.9099990 -5.7922133 0.3419038 1.0919348 1.0142870 + 3 -1.0067893 6.2058209 -2.0923289 -7.7951919 6.1954243 -2.1466512 + 13 14 15 16 17 + 1 1.1836436 -1.9982333 1.2304520 -0.7879196 6.8556310 + 2 6.5049315 0.1247291 -1.6739642 -6.1351232 -0.2025819 + 3 -1.3033699 7.1664957 -6.4229806 2.0679654 1.8577234 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785059 0.1144990 -0.2133382 0.0392048 0.1443097 -0.2035692 + 2 -0.3323038 0.0797237 0.2562682 0.7028039 -0.2208905 -0.9314051 + 3 0.0911785 -0.1149585 -0.0062261 -0.1995202 -0.0269485 0.4427093 + 7 8 9 10 11 12 + 1 0.4845239 -0.0518813 -0.2734340 -0.1604688 0.0654218 0.4531964 + 2 0.0960208 0.0486696 0.3715804 -0.0335101 -0.0063307 -0.0134608 + 3 0.0942640 -0.4616926 0.1756808 0.4728713 -0.4687085 0.1846715 + 13 14 15 16 17 + 1 -0.2052061 0.1991512 0.0024841 0.1718438 -0.4882311 + 2 -0.4410065 0.0058199 0.0525057 0.4208228 -0.0553077 + 3 0.1102491 -0.4433622 0.4804838 -0.1708479 -0.1598438 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9003794 4.6423757 3.0189865 -2.9277868 -3.9304791 -5.9219072 + 2 2.5202624 1.4758355 -1.8450322 5.2220004 2.0591697 -14.2067022 + 3 0.0989324 1.9610027 -1.1466758 -4.5373160 0.4606822 4.6278407 + 7 8 9 10 11 12 + 1 3.8577902 -0.0807277 -1.7533875 -1.3319795 1.0858708 3.7956660 + 2 1.2418594 1.0539122 3.4042012 -0.3169660 -0.6006041 -0.5562259 + 3 0.5953065 -3.7217551 1.1999998 4.9282982 -3.7235578 1.2821376 + 13 14 15 16 17 + 1 -0.9632395 1.5326686 -0.5158595 0.7308161 -4.1391865 + 2 -3.9243668 -0.1686030 0.9770309 3.6705914 -0.0063627 + 3 0.7790944 -4.3487333 3.9177884 -1.1936815 -1.1793635 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9003794 4.6423757 3.0189865 -2.9277868 -3.9304791 -5.9219072 + 2 2.5202624 1.4758355 -1.8450322 5.2220004 2.0591697 -14.2067022 + 3 0.0989324 1.9610027 -1.1466758 -4.5373160 0.4606822 4.6278407 + 7 8 9 10 11 12 + 1 3.8577902 -0.0807277 -1.7533875 -1.3319795 1.0858708 3.7956660 + 2 1.2418594 1.0539122 3.4042012 -0.3169660 -0.6006041 -0.5562259 + 3 0.5953065 -3.7217551 1.1999998 4.9282982 -3.7235578 1.2821376 + 13 14 15 16 17 + 1 -0.9632395 1.5326686 -0.5158595 0.7308161 -4.1391865 + 2 -3.9243668 -0.1686030 0.9770309 3.6705914 -0.0063627 + 3 0.7790944 -4.3487333 3.9177884 -1.1936815 -1.1793635 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124417 -0.0248699 0.0401059 0.0059667 -0.0294754 0.0272318 + 2 0.0608030 -0.0136740 -0.0476617 -0.0931320 0.0479050 0.1220408 + 3 -0.0179909 0.0280283 0.0018925 0.0180555 0.0065324 -0.0615952 + 7 8 9 10 11 12 + 1 -0.0837443 0.0085775 0.0469681 0.0301197 -0.0124089 -0.0793729 + 2 -0.0171607 -0.0100616 -0.0651601 0.0066597 0.0027276 0.0030187 + 3 -0.0160419 0.0802184 -0.0299596 -0.0888814 0.0811243 -0.0319271 + 13 14 15 16 17 + 1 0.0348276 -0.0341418 0.0004577 -0.0283819 0.0856984 + 2 0.0774452 0.0009095 -0.0106344 -0.0732934 0.0092683 + 3 -0.0188504 0.0769253 -0.0843795 0.0289140 0.0279354 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000945 -0.0000030 0.0000065 0.0002877 -0.0000622 -0.0001779 + 2 0.0000178 -0.0000626 0.0000535 0.0001278 -0.0000194 -0.0002000 + 3 -0.0000253 -0.0000316 0.0000133 -0.0001187 0.0000056 0.0001297 + 7 8 9 10 11 12 + 1 0.0000397 0.0000047 0.0000054 -0.0000116 -0.0000168 -0.0000164 + 2 -0.0000108 0.0000074 0.0000617 0.0000064 -0.0000145 -0.0000146 + 3 0.0000051 -0.0000013 0.0000188 0.0000176 0.0000034 -0.0000190 + 13 14 15 16 17 + 1 0.0000160 -0.0000135 0.0000028 0.0000323 0.0000008 + 2 -0.0000243 0.0000639 -0.0000014 -0.0000095 0.0000187 + 3 0.0000026 -0.0000263 0.0000100 0.0000099 0.0000061 + Max gradient component = 2.877E-04 + RMS gradient = 6.849E-05 + Gradient time: CPU 121.87 s wall 121.91 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4146023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4569900871 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9072 shell pairs + There are 47008 function pairs ( 56544 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857536438 2.70E-05 + 2 -272.1857887351 3.41E-06 + 3 -272.1857888327 2.96E-06 + 4 -272.1857889321 9.29E-07 + 5 -272.1857889478 4.48E-07 + 6 -272.1857889548 1.44E-07 + 7 -272.1857889593 1.02E-07 + 8 -272.1857889607 4.46E-08 + 9 -272.1857889609 1.46E-08 + 10 -272.1857889609 5.52E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1142.40 s wall 1152.04 s + SCF energy in the final basis set = -272.1857889609 + Total energy in the final basis set = -272.1857889609 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.382 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.818 + 1.832 1.955 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.433 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.054 5.105 5.162 5.236 5.289 5.367 + 5.394 5.414 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.690 6.167 6.391 6.867 6.904 6.997 + 7.283 7.401 7.625 23.970 24.139 24.161 24.269 24.435 + 49.939 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.118 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.728 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.278 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.833 1.845 1.959 2.131 2.286 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.538 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.601 4.636 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.377 5.439 5.503 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.659 5.683 6.166 6.366 6.890 6.931 + 6.990 7.301 7.393 7.611 23.977 24.139 24.165 24.286 + 24.431 49.936 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680153 -0.028789 + 2 C -0.194140 0.649000 + 3 C -0.601534 -0.026581 + 4 C -0.048296 -0.068001 + 5 C -0.619090 0.004100 + 6 O -0.299456 0.368978 + 7 H 0.208394 0.041643 + 8 H 0.247254 0.012918 + 9 H 0.215267 0.002974 + 10 H 0.287840 -0.036711 + 11 H 0.196361 0.006735 + 12 H 0.197018 0.028543 + 13 H 0.226179 0.005721 + 14 H 0.230247 0.027256 + 15 H 0.227924 0.005097 + 16 H 0.196003 0.000958 + 17 H 0.210182 0.006160 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9563 Y -2.8619 Z 0.4040 + Tot 3.4901 + Quadrupole Moments (Debye-Ang) + XX -39.5974 XY -3.9935 YY -43.8506 + XZ 1.1485 YZ 0.6615 ZZ -39.0437 + Octopole Moments (Debye-Ang^2) + XXX 1.6550 XXY -4.1467 XYY -6.1137 + YYY -3.0383 XXZ 0.8133 XYZ 1.2788 + YYZ -0.0463 XZZ 1.0499 YZZ 1.0427 + ZZZ -0.6183 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5658 XXXY -0.5130 XXYY -157.6188 + XYYY -4.3814 YYYY -354.4097 XXXZ 9.4900 + XXYZ 1.7303 XYYZ 1.6352 YYYZ -0.8849 + XXZZ -107.0330 XYZZ 0.4759 YYZZ -74.8768 + XZZZ -2.9705 YZZZ 0.7968 ZZZZ -90.7992 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6549568 1.6668366 5.7422548 -1.3965066 -5.7459501 -5.9211523 + 2 6.6854753 0.4939151 -5.3002104 2.5542733 5.3849451 -13.5686209 + 3 -1.1523223 3.8253330 -1.0490661 -5.0758828 0.9418393 3.6102056 + 7 8 9 10 11 12 + 1 2.1285670 0.3100704 -0.4989457 -0.1501510 0.8711888 2.2058224 + 2 0.9375994 0.8174191 2.0815725 0.0018012 -0.4877013 -0.4476074 + 3 0.3332652 -2.1025472 0.7466193 2.4827042 -2.0842046 0.7117423 + 13 14 15 16 17 + 1 -0.0501705 0.3005625 -0.7173662 -0.0862553 -2.3137616 + 2 -2.2168048 0.0370446 0.6549651 2.1168822 0.2550519 + 3 0.4328687 -2.4508083 2.1090050 -0.7323157 -0.5464355 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6549568 1.6668366 5.7422548 -1.3965066 -5.7459501 -5.9211523 + 2 6.6854753 0.4939151 -5.3002104 2.5542733 5.3849451 -13.5686209 + 3 -1.1523223 3.8253330 -1.0490661 -5.0758828 0.9418393 3.6102056 + 7 8 9 10 11 12 + 1 2.1285670 0.3100704 -0.4989457 -0.1501510 0.8711888 2.2058224 + 2 0.9375994 0.8174191 2.0815725 0.0018012 -0.4877013 -0.4476074 + 3 0.3332652 -2.1025472 0.7466193 2.4827042 -2.0842046 0.7117423 + 13 14 15 16 17 + 1 -0.0501705 0.3005625 -0.7173662 -0.0862553 -2.3137616 + 2 -2.2168048 0.0370446 0.6549651 2.1168822 0.2550519 + 3 0.4328687 -2.4508083 2.1090050 -0.7323157 -0.5464355 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4898029 -6.4005525 -8.5874753 4.2755778 9.5587938 12.0278062 + 2 -8.9338174 -2.0383994 6.9370331 -8.3776266 -7.2732871 28.5823324 + 3 0.9799871 -5.7002503 2.2004731 9.7866616 -1.3819902 -8.6130575 + 7 8 9 10 11 12 + 1 -6.3872513 -0.1858160 2.4788248 1.6131863 -2.0099967 -6.3751792 + 2 -2.2585149 -1.9097527 -5.7920563 0.3420111 1.0917071 1.0143257 + 3 -1.0067750 6.2057539 -2.0923828 -7.7943893 6.1952729 -2.1465270 + 13 14 15 16 17 + 1 1.1837585 -1.9994956 1.2301052 -0.7878057 6.8553227 + 2 6.5043798 0.1224036 -1.6735371 -6.1349313 -0.2022701 + 3 -1.3034354 7.1677519 -6.4229172 2.0679621 1.8578621 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784768 0.1146924 -0.2132743 0.0395466 0.1443717 -0.2043117 + 2 -0.3323255 0.0799042 0.2562292 0.7017837 -0.2206268 -0.9310038 + 3 0.0911898 -0.1148968 -0.0062646 -0.1987411 -0.0269696 0.4420930 + 7 8 9 10 11 12 + 1 0.4845536 -0.0518952 -0.2734439 -0.1605075 0.0654239 0.4532041 + 2 0.0960366 0.0486644 0.3715894 -0.0335000 -0.0063201 -0.0134662 + 3 0.0942678 -0.4617071 0.1756895 0.4728958 -0.4687246 0.1846705 + 13 14 15 16 17 + 1 -0.2052098 0.1992503 0.0024832 0.1718299 -0.4882365 + 2 -0.4410109 0.0060332 0.0524987 0.4208434 -0.0553296 + 3 0.1102565 -0.4435618 0.4805055 -0.1708522 -0.1598504 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007864 4.6437644 3.0184110 -2.9243843 -3.9277866 -5.9295536 + 2 2.5198854 1.4781506 -1.8453522 5.2137112 2.0610157 -14.2037234 + 3 0.0991074 1.9617277 -1.1470275 -4.5296276 0.4605930 4.6219014 + 7 8 9 10 11 12 + 1 3.8579157 -0.0809335 -1.7533985 -1.3326572 1.0857760 3.7955105 + 2 1.2420261 1.0537361 3.4041164 -0.3169638 -0.6004258 -0.5562849 + 3 0.5952916 -3.7217197 1.2000534 4.9276920 -3.7234640 1.2820216 + 13 14 15 16 17 + 1 -0.9631921 1.5337965 -0.5156790 0.7306480 -4.1390237 + 2 -3.9240320 -0.1663508 0.9767068 3.6704867 -0.0067022 + 3 0.7791640 -4.3503094 3.9177989 -1.1936993 -1.1795036 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007864 4.6437644 3.0184110 -2.9243843 -3.9277866 -5.9295536 + 2 2.5198854 1.4781506 -1.8453522 5.2137112 2.0610157 -14.2037234 + 3 0.0991074 1.9617277 -1.1470275 -4.5296276 0.4605930 4.6219014 + 7 8 9 10 11 12 + 1 3.8579157 -0.0809335 -1.7533985 -1.3326572 1.0857760 3.7955105 + 2 1.2420261 1.0537361 3.4041164 -0.3169638 -0.6004258 -0.5562849 + 3 0.5952916 -3.7217197 1.2000534 4.9276920 -3.7234640 1.2820216 + 13 14 15 16 17 + 1 -0.9631921 1.5337965 -0.5156790 0.7306480 -4.1390237 + 2 -3.9240320 -0.1663508 0.9767068 3.6704867 -0.0067022 + 3 0.7791640 -4.3503094 3.9177989 -1.1936993 -1.1795036 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124314 -0.0249185 0.0401004 0.0059292 -0.0294903 0.0273559 + 2 0.0608054 -0.0137207 -0.0476541 -0.0929776 0.0478568 0.1220055 + 3 -0.0179931 0.0280105 0.0018994 0.0179346 0.0065332 -0.0615026 + 7 8 9 10 11 12 + 1 -0.0837486 0.0085804 0.0469691 0.0301297 -0.0124092 -0.0793728 + 2 -0.0171644 -0.0100601 -0.0651612 0.0066589 0.0027256 0.0030202 + 3 -0.0160420 0.0802201 -0.0299610 -0.0888794 0.0811261 -0.0319261 + 13 14 15 16 17 + 1 0.0348267 -0.0341617 0.0004574 -0.0283781 0.0856991 + 2 0.0774457 0.0008717 -0.0106312 -0.0732947 0.0092741 + 3 -0.0188520 0.0769627 -0.0843828 0.0289146 0.0279376 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001051 -0.0001775 0.0000165 0.0001626 -0.0000615 0.0001445 + 2 0.0000233 -0.0001502 0.0000455 -0.0008359 -0.0000962 0.0009897 + 3 -0.0000312 -0.0000759 0.0000143 0.0003446 0.0000057 -0.0003600 + 7 8 9 10 11 12 + 1 0.0000364 0.0000060 0.0000058 0.0000005 -0.0000171 -0.0000151 + 2 -0.0000171 0.0000068 0.0000608 0.0000074 -0.0000145 -0.0000126 + 3 0.0000077 0.0000001 0.0000185 0.0000233 0.0000058 -0.0000186 + 13 14 15 16 17 + 1 0.0000129 -0.0000480 0.0000005 0.0000388 -0.0000001 + 2 -0.0000222 0.0000024 0.0000023 -0.0000137 0.0000241 + 3 0.0000018 0.0000350 0.0000093 0.0000095 0.0000102 + Max gradient component = 9.897E-04 + RMS gradient = 2.018E-04 + Gradient time: CPU 121.88 s wall 121.96 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4126023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.5083165358 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858290722 4.26E-05 + 2 -272.1857882918 5.54E-06 + 3 -272.1857885195 5.01E-06 + 4 -272.1857887900 1.50E-06 + 5 -272.1857888292 7.07E-07 + 6 -272.1857888474 2.39E-07 + 7 -272.1857888601 1.53E-07 + 8 -272.1857888634 6.30E-08 + 9 -272.1857888635 2.26E-08 + 10 -272.1857888636 9.13E-09 Convergence criterion met + --------------------------------------- + = 0.7683 + SCF time: CPU 1150.26 s wall 1160.43 s + SCF energy in the final basis set = -272.1857888636 + Total energy in the final basis set = -272.1857888636 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.508 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.753 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.833 1.956 2.117 2.288 2.358 2.422 2.427 2.477 + 2.502 2.512 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.414 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.797 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.037 4.056 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.307 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.416 5.466 5.518 5.565 5.593 5.605 5.620 + 5.636 5.663 5.693 6.173 6.397 6.867 6.905 7.002 + 7.283 7.402 7.626 23.970 24.140 24.161 24.269 24.439 + 49.941 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.218 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.528 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.394 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.287 2.367 2.431 2.437 + 2.486 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.821 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.983 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.346 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.270 5.303 + 5.378 5.441 5.505 5.512 5.536 5.568 5.596 5.607 + 5.628 5.642 5.660 5.685 6.172 6.372 6.891 6.932 + 6.993 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.435 49.938 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680109 -0.028874 + 2 C -0.194215 0.650482 + 3 C -0.601592 -0.026679 + 4 C -0.047920 -0.067539 + 5 C -0.619213 0.004110 + 6 O -0.299033 0.367028 + 7 H 0.208364 0.041712 + 8 H 0.247224 0.012949 + 9 H 0.215271 0.002985 + 10 H 0.287746 -0.036794 + 11 H 0.196361 0.006751 + 12 H 0.197045 0.028614 + 13 H 0.226144 0.005738 + 14 H 0.229969 0.027282 + 15 H 0.227883 0.005104 + 16 H 0.195932 0.000960 + 17 H 0.210142 0.006170 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9538 Y -2.8537 Z 0.4034 + Tot 3.4819 + Quadrupole Moments (Debye-Ang) + XX -39.5968 XY -3.9836 YY -43.8402 + XZ 1.1485 YZ 0.6621 ZZ -39.0446 + Octopole Moments (Debye-Ang^2) + XXX 1.6696 XXY -4.1130 XYY -6.0951 + YYY -2.9578 XXZ 0.8146 XYZ 1.2789 + YYZ -0.0465 XZZ 1.0555 YZZ 1.0616 + ZZZ -0.6248 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5624 XXXY -0.4352 XXYY -157.5796 + XYYY -4.2817 YYYY -354.1744 XXXZ 9.4911 + XXYZ 1.7276 XYYZ 1.6336 YYYZ -0.8843 + XXZZ -107.0301 XYZZ 0.5006 YYZZ -74.8397 + XZZZ -2.9711 YZZZ 0.7933 ZZZZ -90.8190 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6556785 1.6689565 5.7426188 -1.3892956 -5.7472586 -5.9304673 + 2 6.6858149 0.4939193 -5.3012435 2.5745042 5.3884977 -13.5921777 + 3 -1.1523826 3.8256390 -1.0490892 -5.0906182 0.9417586 3.6252357 + 7 8 9 10 11 12 + 1 2.1286314 0.3101627 -0.4988687 -0.1498918 0.8712272 2.2058418 + 2 0.9376112 0.8174610 2.0816574 0.0017774 -0.4878211 -0.4476793 + 3 0.3332657 -2.1025973 0.7466289 2.4829000 -2.0842208 0.7117436 + 13 14 15 16 17 + 1 -0.0503774 0.3008759 -0.7174976 -0.0862738 -2.3140619 + 2 -2.2170432 0.0370586 0.6552875 2.1171223 0.2552536 + 3 0.4328615 -2.4514998 2.1092489 -0.7323673 -0.5465067 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6556785 1.6689565 5.7426188 -1.3892956 -5.7472586 -5.9304673 + 2 6.6858149 0.4939193 -5.3012435 2.5745042 5.3884977 -13.5921777 + 3 -1.1523826 3.8256390 -1.0490892 -5.0906182 0.9417586 3.6252357 + 7 8 9 10 11 12 + 1 2.1286314 0.3101627 -0.4988687 -0.1498918 0.8712272 2.2058418 + 2 0.9376112 0.8174610 2.0816574 0.0017774 -0.4878211 -0.4476793 + 3 0.3332657 -2.1025973 0.7466289 2.4829000 -2.0842208 0.7117436 + 13 14 15 16 17 + 1 -0.0503774 0.3008759 -0.7174976 -0.0862738 -2.3140619 + 2 -2.2170432 0.0370586 0.6552875 2.1171223 0.2552536 + 3 0.4328615 -2.4514998 2.1092489 -0.7323673 -0.5465067 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4902746 -6.3988618 -8.5885199 4.2540689 9.5644329 12.0418426 + 2 -8.9344461 -2.0340028 6.9392334 -8.4096762 -7.2710836 28.6049132 + 3 0.9802742 -5.6999059 2.2001042 9.8176019 -1.3828672 -8.6401890 + 7 8 9 10 11 12 + 1 -6.3870507 -0.1862797 2.4786802 1.6115941 -2.0102039 -6.3751477 + 2 -2.2582469 -1.9099664 -5.7924035 0.3417760 1.0920078 1.0141080 + 3 -1.0068582 6.2057829 -2.0924211 -7.7953428 6.1952435 -2.1465639 + 13 14 15 16 17 + 1 1.1839494 -1.9967631 1.2306600 -0.7884449 6.8563182 + 2 6.5046207 0.1254212 -1.6740306 -6.1349918 -0.2032325 + 3 -1.3032698 7.1660389 -6.4232341 2.0680819 1.8575245 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785105 0.1143631 -0.2133095 0.0406776 0.1441870 -0.2047598 + 2 -0.3322795 0.0796745 0.2562416 0.7032458 -0.2212532 -0.9313613 + 3 0.0911693 -0.1149412 -0.0062159 -0.2001712 -0.0268742 0.4432598 + 7 8 9 10 11 12 + 1 0.4845140 -0.0518761 -0.2734295 -0.1604401 0.0654362 0.4531990 + 2 0.0960160 0.0486661 0.3715914 -0.0334891 -0.0063281 -0.0134397 + 3 0.0942681 -0.4616875 0.1756872 0.4728716 -0.4687180 0.1846691 + 13 14 15 16 17 + 1 -0.2052100 0.1990344 0.0024680 0.1718658 -0.4882097 + 2 -0.4410026 0.0057644 0.0524738 0.4207771 -0.0552972 + 3 0.1102461 -0.4433488 0.4804417 -0.1708464 -0.1598096 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9005672 4.6404613 3.0191045 -2.9110175 -3.9319299 -5.9342174 + 2 2.5201229 1.4740348 -1.8465226 5.2259645 2.0559729 -14.2044441 + 3 0.0989065 1.9611831 -1.1466848 -4.5453530 0.4614348 4.6337826 + 7 8 9 10 11 12 + 1 3.8576888 -0.0805795 -1.7533447 -1.3313954 1.0859357 3.7954608 + 2 1.2417691 1.0539081 3.4043775 -0.3167131 -0.6005996 -0.5560215 + 3 0.5953708 -3.7217179 1.2000839 4.9284702 -3.7234252 1.2820600 + 13 14 15 16 17 + 1 -0.9631751 1.5310028 -0.5160842 0.7312610 -4.1397381 + 2 -3.9240479 -0.1691052 0.9768928 3.6703911 -0.0059796 + 3 0.7790161 -4.3481528 3.9179274 -1.1937663 -1.1791354 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9005672 4.6404613 3.0191045 -2.9110175 -3.9319299 -5.9342174 + 2 2.5201229 1.4740348 -1.8465226 5.2259645 2.0559729 -14.2044441 + 3 0.0989065 1.9611831 -1.1466848 -4.5453530 0.4614348 4.6337826 + 7 8 9 10 11 12 + 1 3.8576888 -0.0805795 -1.7533447 -1.3313954 1.0859357 3.7954608 + 2 1.2417691 1.0539081 3.4043775 -0.3167131 -0.6005996 -0.5560215 + 3 0.5953708 -3.7217179 1.2000839 4.9284702 -3.7234252 1.2820600 + 13 14 15 16 17 + 1 -0.9631751 1.5310028 -0.5160842 0.7312610 -4.1397381 + 2 -3.9240479 -0.1691052 0.9768928 3.6703911 -0.0059796 + 3 0.7790161 -4.3481528 3.9179274 -1.1937663 -1.1791354 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124434 -0.0248308 0.0400943 0.0057267 -0.0294510 0.0273962 + 2 0.0608001 -0.0136603 -0.0476499 -0.0932213 0.0479878 0.1220251 + 3 -0.0179896 0.0280283 0.0018921 0.0181764 0.0065185 -0.0616861 + 7 8 9 10 11 12 + 1 -0.0837424 0.0085759 0.0469678 0.0301123 -0.0124111 -0.0793722 + 2 -0.0171597 -0.0100615 -0.0651624 0.0066545 0.0027265 0.0030143 + 3 -0.0160428 0.0802175 -0.0299609 -0.0888842 0.0811242 -0.0319260 + 13 14 15 16 17 + 1 0.0348279 -0.0341113 0.0004619 -0.0283887 0.0857011 + 2 0.0774423 0.0009163 -0.0106300 -0.0732860 0.0092641 + 3 -0.0188498 0.0769128 -0.0843757 0.0289155 0.0279297 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000961 0.0000883 -0.0000119 0.0001601 -0.0000195 -0.0002058 + 2 0.0000123 -0.0000345 0.0000588 0.0008170 0.0001216 -0.0010448 + 3 -0.0000222 0.0000034 0.0000063 -0.0003642 -0.0000294 0.0004030 + 7 8 9 10 11 12 + 1 0.0000411 0.0000032 0.0000050 -0.0000210 -0.0000159 -0.0000183 + 2 -0.0000104 0.0000073 0.0000604 0.0000057 -0.0000145 -0.0000184 + 3 0.0000036 -0.0000024 0.0000181 0.0000148 0.0000037 -0.0000172 + 13 14 15 16 17 + 1 0.0000148 0.0000387 0.0000081 0.0000194 0.0000097 + 2 -0.0000307 0.0000554 -0.0000064 0.0000127 0.0000083 + 3 0.0000041 -0.0000497 0.0000082 0.0000173 0.0000026 + Max gradient component = 1.045E-03 + RMS gradient = 2.067E-04 + Gradient time: CPU 122.92 s wall 122.97 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1119833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4894723398 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858402347 1.99E-05 + 2 -272.1857895007 1.93E-06 + 3 -272.1857895460 1.51E-06 + 4 -272.1857895702 5.90E-07 + 5 -272.1857895759 2.87E-07 + 6 -272.1857895781 7.71E-08 + 7 -272.1857895793 5.41E-08 + 8 -272.1857895799 2.48E-08 + 9 -272.1857895800 1.10E-08 + 10 -272.1857895799 5.27E-09 Convergence criterion met + --------------------------------------- + = 0.7683 + SCF time: CPU 1145.71 s wall 1152.32 s + SCF energy in the final basis set = -272.1857895799 + Total energy in the final basis set = -272.1857895799 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.117 2.289 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.106 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.620 + 5.635 5.663 5.692 6.171 6.395 6.867 6.905 7.001 + 7.283 7.402 7.625 23.970 24.140 24.161 24.269 24.438 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.528 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.685 6.171 6.370 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.434 49.938 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680071 -0.028845 + 2 C -0.194215 0.650028 + 3 C -0.601515 -0.026641 + 4 C -0.048114 -0.067717 + 5 C -0.619159 0.004112 + 6 O -0.299192 0.367592 + 7 H 0.208377 0.041683 + 8 H 0.247228 0.012941 + 9 H 0.215273 0.002982 + 10 H 0.287722 -0.036769 + 11 H 0.196372 0.006747 + 12 H 0.197023 0.028589 + 13 H 0.226135 0.005732 + 14 H 0.230118 0.027333 + 15 H 0.227877 0.005102 + 16 H 0.195992 0.000961 + 17 H 0.210149 0.006171 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9545 Y -2.8572 Z 0.4016 + Tot 3.4850 + Quadrupole Moments (Debye-Ang) + XX -39.5963 XY -3.9885 YY -43.8445 + XZ 1.1460 YZ 0.6590 ZZ -39.0443 + Octopole Moments (Debye-Ang^2) + XXX 1.6655 XXY -4.1291 XYY -6.1031 + YYY -2.9954 XXZ 0.8071 XYZ 1.2750 + YYZ -0.0550 XZZ 1.0544 YZZ 1.0544 + ZZZ -0.6406 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5592 XXXY -0.4740 XXYY -157.5998 + XYYY -4.3307 YYYY -354.2847 XXXZ 9.4678 + XXYZ 1.7159 XYYZ 1.6237 YYYZ -0.9151 + XXZZ -107.0277 XYZZ 0.4911 YYZZ -74.8557 + XZZZ -2.9932 YZZZ 0.7706 ZZZZ -90.8064 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553438 1.6676822 5.7425373 -1.3913562 -5.7466133 -5.9274012 + 2 6.6856752 0.4937643 -5.3007153 2.5717463 5.3867601 -13.5879029 + 3 -1.1521111 3.8262117 -1.0485465 -5.0793799 0.9427648 3.6110142 + 7 8 9 10 11 12 + 1 2.1285989 0.3101372 -0.4989097 -0.1501408 0.8712741 2.2058248 + 2 0.9376051 0.8174650 2.0816101 0.0016914 -0.4877531 -0.4476440 + 3 0.3332872 -2.1025484 0.7466552 2.4828300 -2.0841784 0.7117794 + 13 14 15 16 17 + 1 -0.0502882 0.3009171 -0.7174029 -0.0862658 -2.3139373 + 2 -2.2169205 0.0373977 0.6550043 2.1170280 0.2551883 + 3 0.4330100 -2.4513240 2.1091883 -0.7322830 -0.5463696 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553438 1.6676822 5.7425373 -1.3913562 -5.7466133 -5.9274012 + 2 6.6856752 0.4937643 -5.3007153 2.5717463 5.3867601 -13.5879029 + 3 -1.1521111 3.8262117 -1.0485465 -5.0793799 0.9427648 3.6110142 + 7 8 9 10 11 12 + 1 2.1285989 0.3101372 -0.4989097 -0.1501408 0.8712741 2.2058248 + 2 0.9376051 0.8174650 2.0816101 0.0016914 -0.4877531 -0.4476440 + 3 0.3332872 -2.1025484 0.7466552 2.4828300 -2.0841784 0.7117794 + 13 14 15 16 17 + 1 -0.0502882 0.3009171 -0.7174029 -0.0862658 -2.3139373 + 2 -2.2169205 0.0373977 0.6550043 2.1170280 0.2551883 + 3 0.4330100 -2.4513240 2.1091883 -0.7322830 -0.5463696 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4896209 -6.3981992 -8.5892677 4.2610591 9.5623627 12.0358627 + 2 -8.9342936 -2.0355920 6.9386698 -8.4110827 -7.2715840 28.6074856 + 3 0.9797507 -5.7011994 2.1997285 9.7867493 -1.3834140 -8.6072603 + 7 8 9 10 11 12 + 1 -6.3870757 -0.1862036 2.4787157 1.6124322 -2.0102275 -6.3751602 + 2 -2.2582980 -1.9100206 -5.7921778 0.3419421 1.0917624 1.0141907 + 3 -1.0068407 6.2057852 -2.0924588 -7.7949456 6.1952921 -2.1465837 + 13 14 15 16 17 + 1 1.1840161 -1.9970277 1.2302252 -0.7880761 6.8561850 + 2 6.5044327 0.1266524 -1.6736014 -6.1352848 -0.2032008 + 3 -1.3036749 7.1666005 -6.4230327 2.0679878 1.8575158 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785230 0.1144617 -0.2132210 0.0403530 0.1442200 -0.2045530 + 2 -0.3322898 0.0797886 0.2561871 0.7034062 -0.2209839 -0.9318195 + 3 0.0911764 -0.1149479 -0.0062785 -0.1986625 -0.0269590 0.4418794 + 7 8 9 10 11 12 + 1 0.4845265 -0.0518756 -0.2734340 -0.1604675 0.0654281 0.4532055 + 2 0.0960194 0.0486743 0.3715849 -0.0334899 -0.0063178 -0.0134507 + 3 0.0942666 -0.4616985 0.1756883 0.4728894 -0.4687257 0.1846690 + 13 14 15 16 17 + 1 -0.2052257 0.1990188 0.0024857 0.1718446 -0.4882442 + 2 -0.4410057 0.0056704 0.0524845 0.4208300 -0.0552880 + 3 0.1102570 -0.4433331 0.4804643 -0.1708527 -0.1598328 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9002561 4.6409145 3.0198681 -2.9156494 -3.9305517 -5.9314167 + 2 2.5201232 1.4756452 -1.8464438 5.2294651 2.0578916 -14.2102825 + 3 0.0991491 1.9618874 -1.1467955 -4.5269422 0.4610909 4.6161336 + 7 8 9 10 11 12 + 1 3.8577337 -0.0806309 -1.7533342 -1.3319591 1.0859176 3.7954856 + 2 1.2418214 1.0539498 3.4042047 -0.3167933 -0.6004311 -0.5561286 + 3 0.5953346 -3.7217584 1.2000946 4.9281287 -3.7235094 1.2820436 + 13 14 15 16 17 + 1 -0.9633178 1.5312379 -0.5157655 0.7309123 -4.1397005 + 2 -3.9239775 -0.1705556 0.9767467 3.6707158 -0.0059512 + 3 0.7792620 -4.3488954 3.9177701 -1.1937523 -1.1792415 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9002561 4.6409145 3.0198681 -2.9156494 -3.9305517 -5.9314167 + 2 2.5201232 1.4756452 -1.8464438 5.2294651 2.0578916 -14.2102825 + 3 0.0991491 1.9618874 -1.1467955 -4.5269422 0.4610909 4.6161336 + 7 8 9 10 11 12 + 1 3.8577337 -0.0806309 -1.7533342 -1.3319591 1.0859176 3.7954856 + 2 1.2418214 1.0539498 3.4042047 -0.3167933 -0.6004311 -0.5561286 + 3 0.5953346 -3.7217584 1.2000946 4.9281287 -3.7235094 1.2820436 + 13 14 15 16 17 + 1 -0.9633178 1.5312379 -0.5157655 0.7309123 -4.1397005 + 2 -3.9239775 -0.1705556 0.9767467 3.6707158 -0.0059512 + 3 0.7792620 -4.3488954 3.9177701 -1.1937523 -1.1792415 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124437 -0.0248564 0.0400813 0.0057927 -0.0294618 0.0273687 + 2 0.0608006 -0.0136860 -0.0476428 -0.0932546 0.0479339 0.1221128 + 3 -0.0179898 0.0280257 0.0019026 0.0179184 0.0065406 -0.0614755 + 7 8 9 10 11 12 + 1 -0.0837444 0.0085763 0.0469679 0.0301191 -0.0124103 -0.0793729 + 2 -0.0171608 -0.0100625 -0.0651610 0.0066554 0.0027248 0.0030167 + 3 -0.0160421 0.0802194 -0.0299609 -0.0888830 0.0811263 -0.0319256 + 13 14 15 16 17 + 1 0.0348301 -0.0341140 0.0004576 -0.0283824 0.0857045 + 2 0.0774429 0.0009419 -0.0106299 -0.0732945 0.0092631 + 3 -0.0188522 0.0769239 -0.0843777 0.0289162 0.0279340 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001003 0.0000028 -0.0000019 0.0001991 -0.0000441 -0.0001395 + 2 0.0000156 -0.0000799 0.0000550 0.0002804 0.0000177 -0.0004066 + 3 -0.0000248 -0.0000225 0.0000107 -0.0003169 0.0000233 0.0002915 + 7 8 9 10 11 12 + 1 0.0000390 0.0000034 0.0000057 -0.0000161 -0.0000180 -0.0000172 + 2 -0.0000130 0.0000061 0.0000610 0.0000057 -0.0000148 -0.0000159 + 3 0.0000055 -0.0000006 0.0000185 0.0000195 0.0000050 -0.0000172 + 13 14 15 16 17 + 1 0.0000145 0.0000322 0.0000001 0.0000325 0.0000076 + 2 -0.0000281 0.0001068 0.0000042 -0.0000056 0.0000114 + 3 0.0000019 -0.0000281 0.0000124 0.0000159 0.0000059 + Max gradient component = 4.066E-04 + RMS gradient = 1.025E-04 + Gradient time: CPU 121.44 s wall 121.45 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1139833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4757993849 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1856590200 2.74E-05 + 2 -272.1857894468 3.14E-06 + 3 -272.1857895596 2.62E-06 + 4 -272.1857896351 8.42E-07 + 5 -272.1857896467 4.49E-07 + 6 -272.1857896517 1.26E-07 + 7 -272.1857896535 7.74E-08 + 8 -272.1857896541 3.49E-08 + 9 -272.1857896544 1.67E-08 + 10 -272.1857896541 7.44E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1141.02 s wall 1145.22 s + SCF energy in the final basis set = -272.1857896541 + Total energy in the final basis set = -272.1857896541 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.542 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.289 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.169 6.393 6.867 6.904 6.998 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.436 + 49.939 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.728 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.446 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.833 1.846 1.959 2.131 2.286 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.538 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.636 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.659 5.684 6.168 6.367 6.890 6.931 + 6.991 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.432 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680193 -0.028818 + 2 C -0.194138 0.649451 + 3 C -0.601610 -0.026619 + 4 C -0.048101 -0.067822 + 5 C -0.619144 0.004098 + 6 O -0.299298 0.368415 + 7 H 0.208382 0.041672 + 8 H 0.247251 0.012926 + 9 H 0.215265 0.002977 + 10 H 0.287864 -0.036735 + 11 H 0.196349 0.006740 + 12 H 0.197039 0.028568 + 13 H 0.226187 0.005728 + 14 H 0.230098 0.027204 + 15 H 0.227930 0.005099 + 16 H 0.195944 0.000957 + 17 H 0.210175 0.006159 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9556 Y -2.8583 Z 0.4058 + Tot 3.4870 + Quadrupole Moments (Debye-Ang) + XX -39.5978 XY -3.9886 YY -43.8462 + XZ 1.1509 YZ 0.6647 ZZ -39.0441 + Octopole Moments (Debye-Ang^2) + XXX 1.6590 XXY -4.1306 XYY -6.1057 + YYY -3.0007 XXZ 0.8207 XYZ 1.2827 + YYZ -0.0378 XZZ 1.0509 YZZ 1.0498 + ZZZ -0.6025 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5690 XXXY -0.4742 XXYY -157.5986 + XYYY -4.3324 YYYY -354.2993 XXXZ 9.5132 + XXYZ 1.7420 XYYZ 1.6450 YYYZ -0.8541 + XXZZ -107.0353 XYZZ 0.4853 YYZZ -74.8608 + XZZZ -2.9484 YZZZ 0.8195 ZZZZ -90.8119 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552911 1.6681097 5.7423363 -1.3944566 -5.7465941 -5.9242079 + 2 6.6856149 0.4940703 -5.3007384 2.5570110 5.3866795 -13.5728729 + 3 -1.1525938 3.8247599 -1.0496087 -5.0870862 0.9408331 3.6243922 + 7 8 9 10 11 12 + 1 2.1285995 0.3100959 -0.4989047 -0.1499020 0.8711419 2.2058394 + 2 0.9376055 0.8174150 2.0816197 0.0018872 -0.4877693 -0.4476427 + 3 0.3332438 -2.1025961 0.7465931 2.4827741 -2.0842471 0.7117066 + 13 14 15 16 17 + 1 -0.0502598 0.3005214 -0.7174608 -0.0862632 -2.3138860 + 2 -2.2169277 0.0367062 0.6552481 2.1169764 0.2551171 + 3 0.4327202 -2.4509839 2.1090653 -0.7323999 -0.5465725 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552911 1.6681097 5.7423363 -1.3944566 -5.7465941 -5.9242079 + 2 6.6856149 0.4940703 -5.3007384 2.5570110 5.3866795 -13.5728729 + 3 -1.1525938 3.8247599 -1.0496087 -5.0870862 0.9408331 3.6243922 + 7 8 9 10 11 12 + 1 2.1285995 0.3100959 -0.4989047 -0.1499020 0.8711419 2.2058394 + 2 0.9376055 0.8174150 2.0816197 0.0018872 -0.4877693 -0.4476427 + 3 0.3332438 -2.1025961 0.7465931 2.4827741 -2.0842471 0.7117066 + 13 14 15 16 17 + 1 -0.0502598 0.3005214 -0.7174608 -0.0862632 -2.3138860 + 2 -2.2169277 0.0367062 0.6552481 2.1169764 0.2551171 + 3 0.4327202 -2.4509839 2.1090653 -0.7323999 -0.5465725 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4904701 -6.4012160 -8.5867276 4.2686196 9.5608699 12.0337734 + 2 -8.9339837 -2.0368118 6.9376046 -8.3762067 -7.2728099 28.5797706 + 3 0.9805110 -5.6989623 2.2008501 9.8174505 -1.3814344 -8.6459321 + 7 8 9 10 11 12 + 1 -6.3872276 -0.1858911 2.4787895 1.6123494 -2.0099741 -6.3751681 + 2 -2.2584649 -1.9096985 -5.7922823 0.3418445 1.0919523 1.0142430 + 3 -1.0067922 6.2057527 -2.0923459 -7.7947888 6.1952248 -2.1465070 + 13 14 15 16 17 + 1 1.1836914 -1.9992386 1.2305394 -0.7881742 6.8554547 + 2 6.5045688 0.1211778 -1.6739663 -6.1346367 -0.2023009 + 3 -1.3030302 7.1671959 -6.4231185 2.0680557 1.8578706 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784633 0.1145938 -0.2133628 0.0398705 0.1443380 -0.2045187 + 2 -0.3323142 0.0797901 0.2562831 0.7016249 -0.2208935 -0.9305497 + 3 0.0911827 -0.1148898 -0.0062022 -0.2002484 -0.0268852 0.4434725 + 7 8 9 10 11 12 + 1 0.4845412 -0.0518959 -0.2734395 -0.1604802 0.0654321 0.4531978 + 2 0.0960333 0.0486562 0.3715959 -0.0334992 -0.0063303 -0.0134553 + 3 0.0942692 -0.4616962 0.1756884 0.4728781 -0.4687169 0.1846705 + 13 14 15 16 17 + 1 -0.2051941 0.1992664 0.0024656 0.1718511 -0.4882020 + 2 -0.4410078 0.0061270 0.0524880 0.4207904 -0.0553389 + 3 0.1102456 -0.4435781 0.4804828 -0.1708459 -0.1598271 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9011103 4.6433131 3.0176475 -2.9197740 -3.9291713 -5.9323508 + 2 2.5198981 1.4765415 -1.8454387 5.2102112 2.0591212 -14.1979098 + 3 0.0988643 1.9610290 -1.1469181 -4.5480079 0.4609284 4.6395288 + 7 8 9 10 11 12 + 1 3.8578720 -0.0808832 -1.7534091 -1.3320946 1.0857950 3.7954870 + 2 1.2419748 1.0536944 3.4042895 -0.3168831 -0.6005941 -0.5561778 + 3 0.5953276 -3.7216803 1.2000435 4.9280357 -3.7233804 1.2820377 + 13 14 15 16 17 + 1 -0.9630489 1.5335683 -0.5159973 0.7309964 -4.1390605 + 2 -3.9241032 -0.1649062 0.9768531 3.6701606 -0.0067314 + 3 0.7789179 -4.3495722 3.9179562 -1.1937129 -1.1793974 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9011103 4.6433131 3.0176475 -2.9197740 -3.9291713 -5.9323508 + 2 2.5198981 1.4765415 -1.8454387 5.2102112 2.0591212 -14.1979098 + 3 0.0988643 1.9610290 -1.1469181 -4.5480079 0.4609284 4.6395288 + 7 8 9 10 11 12 + 1 3.8578720 -0.0808832 -1.7534091 -1.3320946 1.0857950 3.7954870 + 2 1.2419748 1.0536944 3.4042895 -0.3168831 -0.6005941 -0.5561778 + 3 0.5953276 -3.7216803 1.2000435 4.9280357 -3.7233804 1.2820377 + 13 14 15 16 17 + 1 -0.9630489 1.5335683 -0.5159973 0.7309964 -4.1390605 + 2 -3.9241032 -0.1649062 0.9768531 3.6701606 -0.0067314 + 3 0.7789179 -4.3495722 3.9179562 -1.1937129 -1.1793974 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124309 -0.0248930 0.0401133 0.0058635 -0.0294794 0.0273834 + 2 0.0608048 -0.0136950 -0.0476611 -0.0929444 0.0479102 0.1219183 + 3 -0.0179928 0.0280130 0.0018889 0.0181920 0.0065113 -0.0617128 + 7 8 9 10 11 12 + 1 -0.0837466 0.0085800 0.0469689 0.0301229 -0.0124100 -0.0793722 + 2 -0.0171633 -0.0100591 -0.0651626 0.0066580 0.0027273 0.0030177 + 3 -0.0160426 0.0802183 -0.0299610 -0.0888805 0.0811241 -0.0319265 + 13 14 15 16 17 + 1 0.0348244 -0.0341592 0.0004616 -0.0283844 0.0856957 + 2 0.0774451 0.0008463 -0.0106312 -0.0732861 0.0092751 + 3 -0.0188496 0.0769518 -0.0843807 0.0289139 0.0279333 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001010 -0.0000924 0.0000066 0.0001230 -0.0000368 0.0000794 + 2 0.0000200 -0.0001048 0.0000494 -0.0003040 0.0000073 0.0003566 + 3 -0.0000286 -0.0000501 0.0000100 0.0003000 -0.0000468 -0.0002514 + 7 8 9 10 11 12 + 1 0.0000385 0.0000058 0.0000052 -0.0000044 -0.0000151 -0.0000162 + 2 -0.0000145 0.0000080 0.0000603 0.0000074 -0.0000142 -0.0000150 + 3 0.0000058 -0.0000016 0.0000181 0.0000186 0.0000046 -0.0000186 + 13 14 15 16 17 + 1 0.0000131 -0.0000417 0.0000085 0.0000257 0.0000020 + 2 -0.0000248 -0.0000489 -0.0000083 0.0000045 0.0000210 + 3 0.0000040 0.0000134 0.0000051 0.0000109 0.0000069 + Max gradient component = 3.566E-04 + RMS gradient = 9.372E-05 + Gradient time: CPU 122.04 s wall 121.88 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3267475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4866669410 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1860228802 1.57E-05 + 2 -272.1857892040 1.85E-06 + 3 -272.1857892560 1.14E-06 + 4 -272.1857892719 3.33E-07 + 5 -272.1857892742 2.18E-07 + 6 -272.1857892752 7.90E-08 + 7 -272.1857892761 4.36E-08 + 8 -272.1857892761 1.91E-08 + 9 -272.1857892762 8.44E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1027.20 s wall 1035.41 s + SCF energy in the final basis set = -272.1857892762 + Total energy in the final basis set = -272.1857892762 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.508 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.497 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.482 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.357 2.421 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.797 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.056 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.280 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.467 5.517 5.565 5.593 5.605 5.620 + 5.636 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.527 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.950 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.346 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.513 5.536 5.568 5.596 5.607 + 5.628 5.642 5.660 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680409 -0.028770 + 2 C -0.194291 0.649799 + 3 C -0.601438 -0.026643 + 4 C -0.048086 -0.067773 + 5 C -0.619144 0.004108 + 6 O -0.299250 0.368016 + 7 H 0.208713 0.041559 + 8 H 0.247184 0.012931 + 9 H 0.215267 0.002984 + 10 H 0.287793 -0.036758 + 11 H 0.196351 0.006742 + 12 H 0.197018 0.028579 + 13 H 0.226158 0.005734 + 14 H 0.230106 0.027268 + 15 H 0.227894 0.005101 + 16 H 0.195969 0.000960 + 17 H 0.210168 0.006163 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9556 Y -2.8580 Z 0.4035 + Tot 3.4865 + Quadrupole Moments (Debye-Ang) + XX -39.5959 XY -3.9873 YY -43.8440 + XZ 1.1488 YZ 0.6622 ZZ -39.0433 + Octopole Moments (Debye-Ang^2) + XXX 1.6547 XXY -4.1329 XYY -6.1103 + YYY -3.0041 XXZ 0.8135 XYZ 1.2781 + YYZ -0.0472 XZZ 1.0493 YZZ 1.0504 + ZZZ -0.6221 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5261 XXXY -0.4611 XXYY -157.5839 + XYYY -4.3098 YYYY -354.2728 XXXZ 9.4912 + XXYZ 1.7299 XYYZ 1.6362 YYYZ -0.8827 + XXZZ -107.0215 XYZZ 0.4940 YYZZ -74.8552 + XZZZ -2.9690 YZZZ 0.7962 ZZZZ -90.8088 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6530882 1.6678299 5.7425004 -1.3929407 -5.7466478 -5.9258213 + 2 6.6850284 0.4936647 -5.3007790 2.5643437 5.3867088 -13.5804228 + 3 -1.1531209 3.8255317 -1.0490817 -5.0832501 0.9417980 3.6177103 + 7 8 9 10 11 12 + 1 2.1310227 0.3101019 -0.4989870 -0.1500252 0.8712171 2.2058451 + 2 0.9385936 0.8174324 2.0816639 0.0017736 -0.4877660 -0.4476382 + 3 0.3340557 -2.1026471 0.7466410 2.4828151 -2.0842151 0.7117425 + 13 14 15 16 17 + 1 -0.0502703 0.3007151 -0.7174380 -0.0862747 -2.3139154 + 2 -2.2169283 0.0370457 0.6551247 2.1170031 0.2551518 + 3 0.4328652 -2.4511589 2.1091293 -0.7323435 -0.5464715 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6530882 1.6678299 5.7425004 -1.3929407 -5.7466478 -5.9258213 + 2 6.6850284 0.4936647 -5.3007790 2.5643437 5.3867088 -13.5804228 + 3 -1.1531209 3.8255317 -1.0490817 -5.0832501 0.9417980 3.6177103 + 7 8 9 10 11 12 + 1 2.1310227 0.3101019 -0.4989870 -0.1500252 0.8712171 2.2058451 + 2 0.9385936 0.8174324 2.0816639 0.0017736 -0.4877660 -0.4476382 + 3 0.3340557 -2.1026471 0.7466410 2.4828151 -2.0842151 0.7117425 + 13 14 15 16 17 + 1 -0.0502703 0.3007151 -0.7174380 -0.0862747 -2.3139154 + 2 -2.2169283 0.0370457 0.6551247 2.1170031 0.2551518 + 3 0.4328652 -2.4511589 2.1091293 -0.7323435 -0.5464715 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4841858 -6.4002188 -8.5884757 4.2649396 9.5617537 12.0348003 + 2 -8.9307498 -2.0357128 6.9374117 -8.3936454 -7.2721646 28.5936502 + 3 0.9825262 -5.7000355 2.1999605 9.8022656 -1.3824636 -8.6266202 + 7 8 9 10 11 12 + 1 -6.3900595 -0.1865514 2.4769688 1.6124156 -2.0100653 -6.3751804 + 2 -2.2613468 -1.9099602 -5.7924912 0.3418224 1.0919347 1.0142911 + 3 -1.0085432 6.2056277 -2.0927976 -7.7948934 6.1952937 -2.1465741 + 13 14 15 16 17 + 1 1.1837612 -1.9980741 1.2304280 -0.7880496 6.8557935 + 2 6.5044443 0.1240463 -1.6737557 -6.1349926 -0.2027818 + 3 -1.3033443 7.1669087 -6.4231084 2.0680855 1.8577122 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0791441 0.1146383 -0.2132691 0.0401016 0.1442650 -0.2045300 + 2 -0.3326847 0.0798423 0.2563151 0.7025122 -0.2209390 -0.9311793 + 3 0.0909780 -0.1149563 -0.0062143 -0.1994618 -0.0269188 0.4426764 + 7 8 9 10 11 12 + 1 0.4848888 -0.0518317 -0.2733031 -0.1604798 0.0654267 0.4532019 + 2 0.0962425 0.0486778 0.3716228 -0.0334942 -0.0063307 -0.0134583 + 3 0.0944393 -0.4616853 0.1757233 0.4728877 -0.4687254 0.1846725 + 13 14 15 16 17 + 1 -0.2052036 0.1991402 0.0024752 0.1718435 -0.4882200 + 2 -0.4410027 0.0058925 0.0524849 0.4208100 -0.0553112 + 3 0.1102509 -0.4434571 0.4804743 -0.1708526 -0.1598307 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8970903 4.6425705 3.0191561 -2.9177645 -3.9299413 -5.9318554 + 2 2.5175017 1.4757917 -1.8452285 5.2198796 2.0584859 -14.2040901 + 3 0.0974410 1.9614020 -1.1465453 -4.5376173 0.4610467 4.6278482 + 7 8 9 10 11 12 + 1 3.8585420 -0.0802891 -1.7516397 -1.3320420 1.0858142 3.7954898 + 2 1.2437804 1.0539190 3.4044229 -0.3167516 -0.6005797 -0.5562292 + 3 0.5962327 -3.7215112 1.2004097 4.9280915 -3.7234740 1.2820675 + 13 14 15 16 17 + 1 -0.9630993 1.5323501 -0.5159208 0.7308921 -4.1393529 + 2 -3.9239829 -0.1678510 0.9767743 3.6704689 -0.0063115 + 3 0.7790823 -4.3492381 3.9178932 -1.1937914 -1.1793376 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8970903 4.6425705 3.0191561 -2.9177645 -3.9299413 -5.9318554 + 2 2.5175017 1.4757917 -1.8452285 5.2198796 2.0584859 -14.2040901 + 3 0.0974410 1.9614020 -1.1465453 -4.5376173 0.4610467 4.6278482 + 7 8 9 10 11 12 + 1 3.8585420 -0.0802891 -1.7516397 -1.3320420 1.0858142 3.7954898 + 2 1.2437804 1.0539190 3.4044229 -0.3167516 -0.6005797 -0.5562292 + 3 0.5962327 -3.7215112 1.2004097 4.9280915 -3.7234740 1.2820675 + 13 14 15 16 17 + 1 -0.9630993 1.5323501 -0.5159208 0.7308921 -4.1393529 + 2 -3.9239829 -0.1678510 0.9767743 3.6704689 -0.0063115 + 3 0.7790823 -4.3492381 3.9178932 -1.1937914 -1.1793376 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0125447 -0.0248837 0.0400919 0.0058280 -0.0294697 0.0273754 + 2 0.0608591 -0.0136902 -0.0476655 -0.0931004 0.0479222 0.1220148 + 3 -0.0179515 0.0280217 0.0018913 0.0180569 0.0065252 -0.0615943 + 7 8 9 10 11 12 + 1 -0.0837996 0.0085692 0.0469370 0.0301213 -0.0124094 -0.0793725 + 2 -0.0172012 -0.0100622 -0.0651633 0.0066553 0.0027269 0.0030179 + 3 -0.0160721 0.0802138 -0.0299659 -0.0888816 0.0811256 -0.0319265 + 13 14 15 16 17 + 1 0.0348259 -0.0341359 0.0004600 -0.0283824 0.0856996 + 2 0.0774430 0.0008957 -0.0106302 -0.0732906 0.0092686 + 3 -0.0188508 0.0769378 -0.0843795 0.0289159 0.0279339 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006067 -0.0000639 0.0000037 0.0001640 -0.0000402 -0.0000310 + 2 -0.0000453 -0.0001043 0.0000539 -0.0000104 0.0000132 -0.0000270 + 3 -0.0001273 -0.0000364 0.0000106 -0.0000067 -0.0000125 0.0000204 + 7 8 9 10 11 12 + 1 0.0005943 -0.0000011 -0.0000239 -0.0000101 -0.0000167 -0.0000160 + 2 0.0000684 0.0000068 0.0000551 0.0000056 -0.0000147 -0.0000167 + 3 0.0001123 -0.0000022 0.0000106 0.0000193 0.0000048 -0.0000181 + 13 14 15 16 17 + 1 0.0000140 -0.0000046 0.0000043 0.0000289 0.0000049 + 2 -0.0000266 0.0000292 -0.0000021 -0.0000012 0.0000159 + 3 0.0000034 -0.0000076 0.0000089 0.0000139 0.0000064 + Max gradient component = 6.067E-04 + RMS gradient = 1.265E-04 + Gradient time: CPU 122.26 s wall 122.16 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3287475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4786219987 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1854553774 1.52E-05 + 2 -272.1857893043 2.53E-06 + 3 -272.1857893795 1.84E-06 + 4 -272.1857894201 5.86E-07 + 5 -272.1857894230 2.28E-07 + 6 -272.1857894232 7.36E-08 + 7 -272.1857894231 1.59E-08 + 8 -272.1857894228 5.64E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 916.15 s wall 920.43 s + SCF energy in the final basis set = -272.1857894228 + Total energy in the final basis set = -272.1857894228 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.875 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.178 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.394 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.661 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.969 24.140 24.160 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.636 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.511 5.536 5.568 5.595 5.607 + 5.628 5.642 5.659 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.164 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679852 -0.028891 + 2 C -0.194066 0.649685 + 3 C -0.601687 -0.026618 + 4 C -0.048130 -0.067770 + 5 C -0.619159 0.004103 + 6 O -0.299240 0.367992 + 7 H 0.208046 0.041795 + 8 H 0.247295 0.012935 + 9 H 0.215271 0.002975 + 10 H 0.287794 -0.036747 + 11 H 0.196372 0.006744 + 12 H 0.197044 0.028578 + 13 H 0.226165 0.005725 + 14 H 0.230110 0.027268 + 15 H 0.227913 0.005100 + 16 H 0.195967 0.000958 + 17 H 0.210157 0.006167 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9545 Y -2.8575 Z 0.4039 + Tot 3.4855 + Quadrupole Moments (Debye-Ang) + XX -39.5983 XY -3.9897 YY -43.8467 + XZ 1.1481 YZ 0.6614 ZZ -39.0450 + Octopole Moments (Debye-Ang^2) + XXX 1.6700 XXY -4.1268 XYY -6.0986 + YYY -2.9920 XXZ 0.8143 XYZ 1.2796 + YYZ -0.0456 XZZ 1.0561 YZZ 1.0538 + ZZZ -0.6210 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.6020 XXXY -0.4873 XXYY -157.6145 + XYYY -4.3533 YYYY -354.3112 XXXZ 9.4899 + XXYZ 1.7280 XYYZ 1.6326 YYYZ -0.8865 + XXZZ -107.0415 XYZZ 0.4824 YYZZ -74.8613 + XZZZ -2.9726 YZZZ 0.7939 ZZZZ -90.8095 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6575415 1.6679629 5.7423737 -1.3928713 -5.7465599 -5.9257896 + 2 6.6862598 0.4941701 -5.3006747 2.5644174 5.3867320 -13.5803584 + 3 -1.1515866 3.8254403 -1.0490736 -5.0832308 0.9417999 3.6177108 + 7 8 9 10 11 12 + 1 2.1261810 0.3101312 -0.4988275 -0.1500176 0.8711989 2.2058191 + 2 0.9366193 0.8174476 2.0815661 0.0018050 -0.4877565 -0.4476485 + 3 0.3324779 -2.1024975 0.7466073 2.4827890 -2.0842104 0.7117434 + 13 14 15 16 17 + 1 -0.0502775 0.3007232 -0.7174257 -0.0862544 -2.3139080 + 2 -2.2169198 0.0370578 0.6551277 2.1170013 0.2551536 + 3 0.4328651 -2.4511490 2.1091245 -0.7323395 -0.5464706 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6575415 1.6679629 5.7423737 -1.3928713 -5.7465599 -5.9257896 + 2 6.6862598 0.4941701 -5.3006747 2.5644174 5.3867320 -13.5803584 + 3 -1.1515866 3.8254403 -1.0490736 -5.0832308 0.9417999 3.6177108 + 7 8 9 10 11 12 + 1 2.1261810 0.3101312 -0.4988275 -0.1500176 0.8711989 2.2058191 + 2 0.9366193 0.8174476 2.0815661 0.0018050 -0.4877565 -0.4476485 + 3 0.3324779 -2.1024975 0.7466073 2.4827890 -2.0842104 0.7117434 + 13 14 15 16 17 + 1 -0.0502775 0.3007232 -0.7174257 -0.0862544 -2.3139080 + 2 -2.2169198 0.0370578 0.6551277 2.1170013 0.2551536 + 3 0.4328651 -2.4511490 2.1091245 -0.7323395 -0.5464706 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4958936 -6.3992034 -8.5875193 4.2647288 9.5614847 12.0348391 + 2 -8.9375017 -2.0366897 6.9388440 -8.3936833 -7.2722086 28.5936276 + 3 0.9777378 -5.7001156 2.2006135 9.8019616 -1.3823759 -8.6266048 + 7 8 9 10 11 12 + 1 -6.3842368 -0.1855445 2.4805326 1.6123644 -2.0101354 -6.3751453 + 2 -2.2554218 -1.9097591 -5.7919686 0.3419657 1.0917807 1.0141443 + 3 -1.0050931 6.2059069 -2.0920055 -7.7948361 6.1952212 -2.1465162 + 13 14 15 16 17 + 1 1.1839459 -1.9981999 1.2303354 -0.7882003 6.8558475 + 2 6.5045568 0.1237781 -1.6738109 -6.1349315 -0.2027219 + 3 -1.3033601 7.1668771 -6.4230416 2.0679584 1.8576723 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0778425 0.1144180 -0.2133148 0.0401222 0.1442928 -0.2045417 + 2 -0.3319215 0.0797363 0.2561565 0.7025218 -0.2209403 -0.9311912 + 3 0.0913810 -0.1148821 -0.0062661 -0.1994502 -0.0269260 0.4426773 + 7 8 9 10 11 12 + 1 0.4841774 -0.0519396 -0.2735701 -0.1604678 0.0654334 0.4532011 + 2 0.0958105 0.0486528 0.3715580 -0.0334951 -0.0063174 -0.0134478 + 3 0.0940968 -0.4617091 0.1756534 0.4728795 -0.4687171 0.1846670 + 13 14 15 16 17 + 1 -0.2052162 0.1991456 0.0024762 0.1718521 -0.4882263 + 2 -0.4410108 0.0059054 0.0524875 0.4208106 -0.0553155 + 3 0.1102517 -0.4434537 0.4804728 -0.1708461 -0.1598291 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9042670 4.6416627 3.0183587 -2.9176500 -3.9297867 -5.9319136 + 2 2.5224970 1.4763937 -1.8466368 5.2198290 2.0585065 -14.2041165 + 3 0.1005720 1.9615042 -1.1471639 -4.5373448 0.4609643 4.6278307 + 7 8 9 10 11 12 + 1 3.8570558 -0.0812240 -1.7550999 -1.3320101 1.0858976 3.7954802 + 2 1.2400197 1.0537254 3.4040708 -0.3169262 -0.6004462 -0.5560788 + 3 0.5944310 -3.7219243 1.1997268 4.9280682 -3.7234137 1.2820135 + 13 14 15 16 17 + 1 -0.9632672 1.5324633 -0.5158409 0.7310162 -4.1394091 + 2 -3.9240974 -0.1676052 0.9768246 3.6704097 -0.0063694 + 3 0.7790970 -4.3492192 3.9178320 -1.1936741 -1.1792996 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9042670 4.6416627 3.0183587 -2.9176500 -3.9297867 -5.9319136 + 2 2.5224970 1.4763937 -1.8466368 5.2198290 2.0585065 -14.2041165 + 3 0.1005720 1.9615042 -1.1471639 -4.5373448 0.4609643 4.6278307 + 7 8 9 10 11 12 + 1 3.8570558 -0.0812240 -1.7550999 -1.3320101 1.0858976 3.7954802 + 2 1.2400197 1.0537254 3.4040708 -0.3169262 -0.6004462 -0.5560788 + 3 0.5944310 -3.7219243 1.1997268 4.9280682 -3.7234137 1.2820135 + 13 14 15 16 17 + 1 -0.9632672 1.5324633 -0.5158409 0.7310162 -4.1394091 + 2 -3.9240974 -0.1676052 0.9768246 3.6704097 -0.0063694 + 3 0.7790970 -4.3492192 3.9178320 -1.1936741 -1.1792996 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0123304 -0.0248657 0.0401027 0.0058281 -0.0294714 0.0273767 + 2 0.0607467 -0.0136908 -0.0476387 -0.0930990 0.0479223 0.1220164 + 3 -0.0180311 0.0280171 0.0019001 0.0180536 0.0065267 -0.0615942 + 7 8 9 10 11 12 + 1 -0.0836916 0.0085871 0.0469997 0.0301207 -0.0124109 -0.0793725 + 2 -0.0171231 -0.0100594 -0.0651603 0.0066581 0.0027251 0.0030165 + 3 -0.0160127 0.0802238 -0.0299560 -0.0888819 0.0811247 -0.0319255 + 13 14 15 16 17 + 1 0.0348286 -0.0341374 0.0004592 -0.0283843 0.0857006 + 2 0.0774450 0.0008924 -0.0106309 -0.0732900 0.0092696 + 3 -0.0188511 0.0769377 -0.0843789 0.0289142 0.0279334 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004027 -0.0000255 0.0000010 0.0001578 -0.0000405 -0.0000290 + 2 0.0000803 -0.0000803 0.0000504 -0.0000141 0.0000120 -0.0000221 + 3 0.0000731 -0.0000361 0.0000100 -0.0000106 -0.0000109 0.0000198 + 7 8 9 10 11 12 + 1 -0.0005142 0.0000103 0.0000348 -0.0000104 -0.0000164 -0.0000174 + 2 -0.0000953 0.0000073 0.0000661 0.0000075 -0.0000143 -0.0000143 + 3 -0.0001002 -0.0000001 0.0000260 0.0000188 0.0000047 -0.0000177 + 13 14 15 16 17 + 1 0.0000136 -0.0000052 0.0000043 0.0000294 0.0000048 + 2 -0.0000263 0.0000286 -0.0000020 0.0000001 0.0000164 + 3 0.0000025 -0.0000072 0.0000087 0.0000129 0.0000063 + Max gradient component = 5.142E-04 + RMS gradient = 9.989E-05 + Gradient time: CPU 122.67 s wall 122.65 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6370327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4844130774 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1859992730 9.12E-06 + 2 -272.1857897606 1.53E-06 + 3 -272.1857897872 1.13E-06 + 4 -272.1857898023 3.49E-07 + 5 -272.1857898036 1.42E-07 + 6 -272.1857898043 4.34E-08 + 7 -272.1857898044 9.52E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 804.06 s wall 808.10 s + SCF energy in the final basis set = -272.1857898044 + Total energy in the final basis set = -272.1857898044 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.414 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.467 5.517 5.565 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.513 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680005 -0.028799 + 2 C -0.194303 0.649738 + 3 C -0.601492 -0.026636 + 4 C -0.048112 -0.067739 + 5 C -0.619175 0.004100 + 6 O -0.299257 0.368000 + 7 H 0.208331 0.041641 + 8 H 0.247286 0.012940 + 9 H 0.215242 0.002971 + 10 H 0.287781 -0.036755 + 11 H 0.196379 0.006742 + 12 H 0.197031 0.028577 + 13 H 0.226172 0.005731 + 14 H 0.230110 0.027264 + 15 H 0.227902 0.005100 + 16 H 0.195951 0.000957 + 17 H 0.210159 0.006166 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9553 Y -2.8576 Z 0.4037 + Tot 3.4860 + Quadrupole Moments (Debye-Ang) + XX -39.5967 XY -3.9900 YY -43.8466 + XZ 1.1485 YZ 0.6617 ZZ -39.0442 + Octopole Moments (Debye-Ang^2) + XXX 1.6595 XXY -4.1277 XYY -6.0995 + YYY -2.9975 XXZ 0.8138 XYZ 1.2792 + YYZ -0.0457 XZZ 1.0522 YZZ 1.0509 + ZZZ -0.6216 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5569 XXXY -0.4750 XXYY -157.6112 + XYYY -4.3406 YYYY -354.2828 XXXZ 9.4911 + XXYZ 1.7283 XYYZ 1.6329 YYYZ -0.8859 + XXZZ -107.0309 XYZZ 0.4907 YYZZ -74.8550 + XZZZ -2.9709 YZZZ 0.7954 ZZZZ -90.8098 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6547032 1.6676435 5.7423849 -1.3929429 -5.7466154 -5.9258376 + 2 6.6867894 0.4938212 -5.3008650 2.5643879 5.3867414 -13.5803964 + 3 -1.1524879 3.8255345 -1.0490941 -5.0832461 0.9417988 3.6177103 + 7 8 9 10 11 12 + 1 2.1295850 0.3101090 -0.4988583 -0.1500371 0.8712032 2.2058373 + 2 0.9366289 0.8174898 2.0816467 0.0017891 -0.4877749 -0.4476698 + 3 0.3333888 -2.1025810 0.7466178 2.4828137 -2.0842243 0.7117465 + 13 14 15 16 17 + 1 -0.0502781 0.3007131 -0.7174334 -0.0862636 -2.3139126 + 2 -2.2169327 0.0370532 0.6551295 2.1170074 0.2551545 + 3 0.4328653 -2.4511572 2.1091273 -0.7323414 -0.5464711 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6547032 1.6676435 5.7423849 -1.3929429 -5.7466154 -5.9258376 + 2 6.6867894 0.4938212 -5.3008650 2.5643879 5.3867414 -13.5803964 + 3 -1.1524879 3.8255345 -1.0490941 -5.0832461 0.9417988 3.6177103 + 7 8 9 10 11 12 + 1 2.1295850 0.3101090 -0.4988583 -0.1500371 0.8712032 2.2058373 + 2 0.9366289 0.8174898 2.0816467 0.0017891 -0.4877749 -0.4476698 + 3 0.3333888 -2.1025810 0.7466178 2.4828137 -2.0842243 0.7117465 + 13 14 15 16 17 + 1 -0.0502781 0.3007131 -0.7174334 -0.0862636 -2.3139126 + 2 -2.2169327 0.0370532 0.6551295 2.1170074 0.2551545 + 3 0.4328653 -2.4511572 2.1091273 -0.7323414 -0.5464711 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4883214 -6.4009430 -8.5879459 4.2651233 9.5618117 12.0347591 + 2 -8.9407475 -2.0360045 6.9378718 -8.3938252 -7.2721178 28.5934993 + 3 0.9791043 -5.7002234 2.2006243 9.8021728 -1.3825038 -8.6265926 + 7 8 9 10 11 12 + 1 -6.3894040 -0.1863055 2.4802455 1.6124322 -2.0101838 -6.3751104 + 2 -2.2515469 -1.9099137 -5.7920657 0.3418373 1.0918332 1.0141369 + 3 -1.0065705 6.2057320 -2.0920086 -7.7948093 6.1952923 -2.1465011 + 13 14 15 16 17 + 1 1.1838833 -1.9981240 1.2303566 -0.7881226 6.8558488 + 2 6.5046438 0.1238872 -1.6738464 -6.1349532 -0.2026889 + 3 -1.3033208 7.1670187 -6.4230213 2.0679606 1.8576463 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0786909 0.1146256 -0.2132924 0.0401045 0.1442693 -0.2045289 + 2 -0.3317493 0.0797769 0.2562532 0.7025233 -0.2209449 -0.9311738 + 3 0.0912278 -0.1149061 -0.0062645 -0.1994591 -0.0269148 0.4426746 + 7 8 9 10 11 12 + 1 0.4847181 -0.0518637 -0.2735328 -0.1604733 0.0654366 0.4531966 + 2 0.0954474 0.0486694 0.3715860 -0.0334900 -0.0063217 -0.0134432 + 3 0.0942628 -0.4616956 0.1756684 0.4728740 -0.4687192 0.1846656 + 13 14 15 16 17 + 1 -0.2052101 0.1991392 0.0024773 0.1718512 -0.4882262 + 2 -0.4410138 0.0058997 0.0524888 0.4208098 -0.0553178 + 3 0.1102489 -0.4434588 0.4804681 -0.1708453 -0.1598269 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8996680 4.6434723 3.0187596 -2.9179493 -3.9300371 -5.9317999 + 2 2.5249354 1.4759891 -1.8455453 5.2200021 2.0584098 -14.2039702 + 3 0.1001147 1.9615289 -1.1471546 -4.5375301 0.4610837 4.6278224 + 7 8 9 10 11 12 + 1 3.8589942 -0.0805069 -1.7548008 -1.3320515 1.0859386 3.7954323 + 2 1.2366059 1.0538225 3.4040609 -0.3167858 -0.6004767 -0.5560566 + 3 0.5949794 -3.7216742 1.1997071 4.9280219 -3.7234696 1.2819964 + 13 14 15 16 17 + 1 -0.9632087 1.5324028 -0.5158555 0.7309476 -4.1394056 + 2 -3.9241690 -0.1677045 0.9768572 3.6704264 -0.0064010 + 3 0.7790604 -4.3493494 3.9178132 -1.1936753 -1.1792749 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8996680 4.6434723 3.0187596 -2.9179493 -3.9300371 -5.9317999 + 2 2.5249354 1.4759891 -1.8455453 5.2200021 2.0584098 -14.2039702 + 3 0.1001147 1.9615289 -1.1471546 -4.5375301 0.4610837 4.6278224 + 7 8 9 10 11 12 + 1 3.8589942 -0.0805069 -1.7548008 -1.3320515 1.0859386 3.7954323 + 2 1.2366059 1.0538225 3.4040609 -0.3167858 -0.6004767 -0.5560566 + 3 0.5949794 -3.7216742 1.1997071 4.9280219 -3.7234696 1.2819964 + 13 14 15 16 17 + 1 -0.9632087 1.5324028 -0.5158555 0.7309476 -4.1394056 + 2 -3.9241690 -0.1677045 0.9768572 3.6704264 -0.0064010 + 3 0.7790604 -4.3493494 3.9178132 -1.1936753 -1.1792749 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124646 -0.0248998 0.0400982 0.0058307 -0.0294685 0.0273744 + 2 0.0606980 -0.0136915 -0.0476583 -0.0931015 0.0479235 0.1220134 + 3 -0.0180060 0.0280192 0.0018996 0.0180558 0.0065248 -0.0615939 + 7 8 9 10 11 12 + 1 -0.0837728 0.0085742 0.0469932 0.0301212 -0.0124114 -0.0793712 + 2 -0.0170482 -0.0100614 -0.0651595 0.0066558 0.0027256 0.0030156 + 3 -0.0160389 0.0802175 -0.0299553 -0.0888802 0.0811251 -0.0319251 + 13 14 15 16 17 + 1 0.0348275 -0.0341365 0.0004592 -0.0283836 0.0857005 + 2 0.0774458 0.0008938 -0.0106313 -0.0732901 0.0092701 + 3 -0.0188504 0.0769391 -0.0843784 0.0289142 0.0279330 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001765 -0.0001014 0.0000044 0.0001663 -0.0000400 -0.0000329 + 2 -0.0000739 -0.0001088 0.0000563 -0.0000133 0.0000120 -0.0000277 + 3 -0.0000471 -0.0000469 0.0000108 -0.0000066 -0.0000113 0.0000208 + 7 8 9 10 11 12 + 1 0.0001205 0.0000070 0.0000468 -0.0000085 -0.0000168 -0.0000155 + 2 0.0000871 0.0000066 0.0000684 0.0000064 -0.0000146 -0.0000170 + 3 0.0000215 -0.0000013 0.0000295 0.0000203 0.0000043 -0.0000177 + 13 14 15 16 17 + 1 0.0000138 -0.0000054 0.0000042 0.0000290 0.0000048 + 2 -0.0000258 0.0000293 -0.0000022 0.0000003 0.0000169 + 3 0.0000034 -0.0000077 0.0000088 0.0000128 0.0000063 + Max gradient component = 1.765E-04 + RMS gradient = 5.127E-05 + Gradient time: CPU 121.21 s wall 121.46 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6390327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4808694439 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857078406 5.15E-06 + 2 -272.1857897374 8.00E-07 + 3 -272.1857897469 5.93E-07 + 4 -272.1857897515 1.57E-07 + 5 -272.1857897517 9.47E-08 + 6 -272.1857897515 3.08E-08 + 7 -272.1857897520 6.91E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 801.94 s wall 805.87 s + SCF energy in the final basis set = -272.1857897520 + Total energy in the final basis set = -272.1857897520 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680256 -0.028867 + 2 C -0.194052 0.649743 + 3 C -0.601634 -0.026623 + 4 C -0.048104 -0.067797 + 5 C -0.619128 0.004110 + 6 O -0.299234 0.368004 + 7 H 0.208427 0.041716 + 8 H 0.247192 0.012928 + 9 H 0.215296 0.002988 + 10 H 0.287806 -0.036750 + 11 H 0.196343 0.006744 + 12 H 0.197032 0.028580 + 13 H 0.226150 0.005729 + 14 H 0.230106 0.027272 + 15 H 0.227905 0.005101 + 16 H 0.195985 0.000960 + 17 H 0.210165 0.006164 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9548 Y -2.8579 Z 0.4037 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5974 XY -3.9870 YY -43.8441 + XZ 1.1485 YZ 0.6620 ZZ -39.0442 + Octopole Moments (Debye-Ang^2) + XXX 1.6651 XXY -4.1320 XYY -6.1094 + YYY -2.9986 XXZ 0.8141 XYZ 1.2785 + YYZ -0.0471 XZZ 1.0532 YZZ 1.0534 + ZZZ -0.6215 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5712 XXXY -0.4734 XXYY -157.5872 + XYYY -4.3225 YYYY -354.3012 XXXZ 9.4899 + XXYZ 1.7295 XYYZ 1.6359 YYYZ -0.8833 + XXZZ -107.0322 XYZZ 0.4858 YYZZ -74.8615 + XZZZ -2.9707 YZZZ 0.7947 ZZZZ -90.8085 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6559346 1.6681489 5.7424892 -1.3928692 -5.7465923 -5.9257733 + 2 6.6845025 0.4940140 -5.3005888 2.5643732 5.3866994 -13.5803847 + 3 -1.1522164 3.8254375 -1.0490612 -5.0832348 0.9417991 3.6177108 + 7 8 9 10 11 12 + 1 2.1276108 0.3101242 -0.4989561 -0.1500057 0.8712128 2.2058270 + 2 0.9385802 0.8173903 2.0815832 0.0017896 -0.4877476 -0.4476170 + 3 0.3331414 -2.1025635 0.7466305 2.4827904 -2.0842013 0.7117395 + 13 14 15 16 17 + 1 -0.0502696 0.3007252 -0.7174303 -0.0862654 -2.3139107 + 2 -2.2169155 0.0370504 0.6551230 2.1169970 0.2551509 + 3 0.4328649 -2.4511508 2.1091265 -0.7323416 -0.5464710 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6559346 1.6681489 5.7424892 -1.3928692 -5.7465923 -5.9257733 + 2 6.6845025 0.4940140 -5.3005888 2.5643732 5.3866994 -13.5803847 + 3 -1.1522164 3.8254375 -1.0490612 -5.0832348 0.9417991 3.6177108 + 7 8 9 10 11 12 + 1 2.1276108 0.3101242 -0.4989561 -0.1500057 0.8712128 2.2058270 + 2 0.9385802 0.8173903 2.0815832 0.0017896 -0.4877476 -0.4476170 + 3 0.3331414 -2.1025635 0.7466305 2.4827904 -2.0842013 0.7117395 + 13 14 15 16 17 + 1 -0.0502696 0.3007252 -0.7174303 -0.0862654 -2.3139107 + 2 -2.2169155 0.0370504 0.6551230 2.1169970 0.2551509 + 3 0.4328649 -2.4511508 2.1091265 -0.7323416 -0.5464710 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4917734 -6.3984795 -8.5880505 4.2645476 9.5614195 12.0348843 + 2 -8.9275288 -2.0363937 6.9383933 -8.3935046 -7.2722610 28.5937795 + 3 0.9811556 -5.6999337 2.1999510 9.8020601 -1.3823413 -8.6266358 + 7 8 9 10 11 12 + 1 -6.3848872 -0.1857872 2.4772606 1.6123490 -2.0100170 -6.3752161 + 2 -2.2652071 -1.9098047 -5.7923950 0.3419489 1.0918818 1.0142977 + 3 -1.0070593 6.2058050 -2.0927946 -7.7949236 6.1952245 -2.1465885 + 13 14 15 16 17 + 1 1.1838237 -1.9981451 1.2304069 -0.7881274 6.8557920 + 2 6.5043587 0.1239389 -1.6737212 -6.1349691 -0.2028136 + 3 -1.3033846 7.1667714 -6.4231286 2.0680831 1.8577394 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0782948 0.1144305 -0.2132915 0.0401192 0.1442890 -0.2045433 + 2 -0.3328546 0.0798014 0.2562176 0.7025109 -0.2209340 -0.9311970 + 3 0.0911315 -0.1149318 -0.0062160 -0.1994533 -0.0269297 0.4426793 + 7 8 9 10 11 12 + 1 0.4843485 -0.0519079 -0.2733408 -0.1604744 0.0654235 0.4532065 + 2 0.0966045 0.0486610 0.3715949 -0.0334991 -0.0063264 -0.0134629 + 3 0.0942728 -0.4616991 0.1757082 0.4728934 -0.4687235 0.1846739 + 13 14 15 16 17 + 1 -0.2052096 0.1991463 0.0024741 0.1718445 -0.4882199 + 2 -0.4409998 0.0058981 0.0524836 0.4208107 -0.0553090 + 3 0.1102538 -0.4434522 0.4804789 -0.1708534 -0.1598330 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9016991 4.6407617 3.0187566 -2.9174679 -3.9296843 -5.9319725 + 2 2.5150832 1.4761920 -1.8463283 5.2197071 2.0585878 -14.2042369 + 3 0.0978997 1.9613828 -1.1465558 -4.5374373 0.4609326 4.6278598 + 7 8 9 10 11 12 + 1 3.8566027 -0.0810089 -1.7519433 -1.3320018 1.0857733 3.7955385 + 2 1.2471835 1.0538211 3.4044339 -0.3168903 -0.6005487 -0.5562506 + 3 0.5956806 -3.7217635 1.2004296 4.9281409 -3.7234199 1.2820839 + 13 14 15 16 17 + 1 -0.9631577 1.5324061 -0.5159062 0.7309607 -4.1393562 + 2 -3.9239127 -0.1677532 0.9767425 3.6704507 -0.0062809 + 3 0.7791199 -4.3491119 3.9179119 -1.1937900 -1.1793633 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9016991 4.6407617 3.0187566 -2.9174679 -3.9296843 -5.9319725 + 2 2.5150832 1.4761920 -1.8463283 5.2197071 2.0585878 -14.2042369 + 3 0.0978997 1.9613828 -1.1465558 -4.5374373 0.4609326 4.6278598 + 7 8 9 10 11 12 + 1 3.8566027 -0.0810089 -1.7519433 -1.3320018 1.0857733 3.7955385 + 2 1.2471835 1.0538211 3.4044339 -0.3168903 -0.6005487 -0.5562506 + 3 0.5956806 -3.7217635 1.2004296 4.9281409 -3.7234199 1.2820839 + 13 14 15 16 17 + 1 -0.9631577 1.5324061 -0.5159062 0.7309607 -4.1393562 + 2 -3.9239127 -0.1677532 0.9767425 3.6704507 -0.0062809 + 3 0.7791199 -4.3491119 3.9179119 -1.1937900 -1.1793633 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124099 -0.0248496 0.0400964 0.0058254 -0.0294727 0.0273778 + 2 0.0609074 -0.0136895 -0.0476458 -0.0930980 0.0479209 0.1220179 + 3 -0.0179767 0.0280196 0.0018918 0.0180548 0.0065271 -0.0615947 + 7 8 9 10 11 12 + 1 -0.0837181 0.0085821 0.0469436 0.0301208 -0.0124088 -0.0793738 + 2 -0.0172758 -0.0100601 -0.0651641 0.0066576 0.0027265 0.0030189 + 3 -0.0160458 0.0802201 -0.0299666 -0.0888834 0.0811253 -0.0319269 + 13 14 15 16 17 + 1 0.0348271 -0.0341367 0.0004600 -0.0283831 0.0856997 + 2 0.0774422 0.0008943 -0.0106299 -0.0732906 0.0092681 + 3 -0.0188514 0.0769365 -0.0843801 0.0289159 0.0279343 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000246 0.0000121 0.0000003 0.0001552 -0.0000408 -0.0000269 + 2 0.0001097 -0.0000757 0.0000480 -0.0000113 0.0000132 -0.0000213 + 3 -0.0000063 -0.0000256 0.0000098 -0.0000105 -0.0000122 0.0000194 + 7 8 9 10 11 12 + 1 -0.0000432 0.0000022 -0.0000360 -0.0000121 -0.0000163 -0.0000179 + 2 -0.0001148 0.0000075 0.0000528 0.0000067 -0.0000144 -0.0000139 + 3 -0.0000103 -0.0000010 0.0000071 0.0000178 0.0000051 -0.0000181 + 13 14 15 16 17 + 1 0.0000138 -0.0000042 0.0000044 0.0000292 0.0000048 + 2 -0.0000271 0.0000285 -0.0000019 -0.0000014 0.0000154 + 3 0.0000025 -0.0000070 0.0000087 0.0000140 0.0000064 + Max gradient component = 1.552E-04 + RMS gradient = 3.807E-05 + Gradient time: CPU 122.08 s wall 122.11 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1369497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4832705969 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858530556 4.26E-06 + 2 -272.1857897561 6.17E-07 + 3 -272.1857897623 3.88E-07 + 4 -272.1857897641 1.33E-07 + 5 -272.1857897643 6.64E-08 + 6 -272.1857897648 2.51E-08 + 7 -272.1857897646 4.39E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 800.20 s wall 808.64 s + SCF energy in the final basis set = -272.1857897646 + Total energy in the final basis set = -272.1857897646 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.508 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.482 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.620 + 5.635 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.528 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.596 5.607 + 5.628 5.642 5.660 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680373 -0.028849 + 2 C -0.194124 0.649767 + 3 C -0.601549 -0.026636 + 4 C -0.048069 -0.067786 + 5 C -0.619181 0.004108 + 6 O -0.299243 0.367996 + 7 H 0.208510 0.041658 + 8 H 0.247315 0.012963 + 9 H 0.215218 0.002973 + 10 H 0.287785 -0.036744 + 11 H 0.196364 0.006746 + 12 H 0.197031 0.028576 + 13 H 0.226169 0.005730 + 14 H 0.230107 0.027271 + 15 H 0.227912 0.005101 + 16 H 0.195972 0.000960 + 17 H 0.210156 0.006167 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9552 Y -2.8577 Z 0.4040 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.5957 XY -3.9882 YY -43.8451 + XZ 1.1467 YZ 0.6610 ZZ -39.0446 + Octopole Moments (Debye-Ang^2) + XXX 1.6577 XXY -4.1319 XYY -6.1054 + YYY -2.9993 XXZ 0.8184 XYZ 1.2822 + YYZ -0.0458 XZZ 1.0531 YZZ 1.0530 + ZZZ -0.6247 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5457 XXXY -0.4665 XXYY -157.5939 + XYYY -4.3280 YYYY -354.2873 XXXZ 9.4823 + XXYZ 1.7208 XYYZ 1.6304 YYYZ -0.8833 + XXZZ -107.0314 XYZZ 0.4876 YYZZ -74.8592 + XZZZ -2.9651 YZZZ 0.7999 ZZZZ -90.8091 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6545516 1.6679421 5.7424331 -1.3929157 -5.7466048 -5.9258057 + 2 6.6855096 0.4939661 -5.3007433 2.5643749 5.3867202 -13.5803908 + 3 -1.1512682 3.8256488 -1.0490029 -5.0832131 0.9418219 3.6177322 + 7 8 9 10 11 12 + 1 2.1293867 0.3100417 -0.4988903 -0.1500084 0.8712057 2.2058317 + 2 0.9377287 0.8174313 2.0816086 0.0018010 -0.4877727 -0.4476399 + 3 0.3318193 -2.1026074 0.7466721 2.4828062 -2.0842083 0.7117564 + 13 14 15 16 17 + 1 -0.0502738 0.3007142 -0.7174294 -0.0862666 -2.3139121 + 2 -2.2169239 0.0370486 0.6551266 2.1170023 0.2551526 + 3 0.4328701 -2.4511513 2.1091298 -0.7323365 -0.5464691 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6545516 1.6679421 5.7424331 -1.3929157 -5.7466048 -5.9258057 + 2 6.6855096 0.4939661 -5.3007433 2.5643749 5.3867202 -13.5803908 + 3 -1.1512682 3.8256488 -1.0490029 -5.0832131 0.9418219 3.6177322 + 7 8 9 10 11 12 + 1 2.1293867 0.3100417 -0.4988903 -0.1500084 0.8712057 2.2058317 + 2 0.9377287 0.8174313 2.0816086 0.0018010 -0.4877727 -0.4476399 + 3 0.3318193 -2.1026074 0.7466721 2.4828062 -2.0842083 0.7117564 + 13 14 15 16 17 + 1 -0.0502738 0.3007142 -0.7174294 -0.0862666 -2.3139121 + 2 -2.2169239 0.0370486 0.6551266 2.1170023 0.2551526 + 3 0.4328701 -2.4511513 2.1091298 -0.7323365 -0.5464691 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4867785 -6.4000834 -8.5878055 4.2646137 9.5619487 12.0348320 + 2 -8.9341068 -2.0361213 6.9387272 -8.3937463 -7.2723070 28.5936982 + 3 0.9729038 -5.6998267 2.2003410 9.8019669 -1.3822822 -8.6266842 + 7 8 9 10 11 12 + 1 -6.3892419 -0.1885795 2.4799945 1.6126391 -2.0101435 -6.3751761 + 2 -2.2586286 -1.9102614 -5.7920663 0.3419137 1.0917882 1.0141802 + 3 -0.9988514 6.2050698 -2.0923351 -7.7949934 6.1951638 -2.1465609 + 13 14 15 16 17 + 1 1.1838785 -1.9981519 1.2303329 -0.7880906 6.8558114 + 2 6.5044624 0.1239507 -1.6737285 -6.1349849 -0.2027695 + 3 -1.3034043 7.1668817 -6.4231126 2.0680018 1.8577220 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0787766 0.1145756 -0.2133094 0.0401156 0.1442639 -0.2045349 + 2 -0.3323495 0.0798186 0.2561877 0.7025235 -0.2209341 -0.9311894 + 3 0.0917660 -0.1149706 -0.0062505 -0.1994481 -0.0269340 0.4426788 + 7 8 9 10 11 12 + 1 0.4847190 -0.0517189 -0.2735190 -0.1604880 0.0654335 0.4532070 + 2 0.0960515 0.0486948 0.3715892 -0.0334958 -0.0063167 -0.0134523 + 3 0.0936704 -0.4616351 0.1756885 0.4728881 -0.4687173 0.1846707 + 13 14 15 16 17 + 1 -0.2052123 0.1991440 0.0024782 0.1718456 -0.4882234 + 2 -0.4410057 0.0058956 0.0524835 0.4208116 -0.0553125 + 3 0.1102546 -0.4434567 0.4804759 -0.1708480 -0.1598326 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8983180 4.6424235 3.0185843 -2.9174807 -3.9301812 -5.9318969 + 2 2.5201423 1.4759394 -1.8464768 5.2199345 2.0586132 -14.2041569 + 3 0.1045780 1.9610885 -1.1469752 -4.5373697 0.4608548 4.6278878 + 7 8 9 10 11 12 + 1 3.8590625 -0.0783342 -1.7545434 -1.3322795 1.0858982 3.7954931 + 2 1.2420171 1.0542005 3.4040940 -0.3168697 -0.6004379 -0.5561202 + 3 0.5893951 -3.7210463 1.1999574 4.9282006 -3.7233576 1.2820420 + 13 14 15 16 17 + 1 -0.9632061 1.5324263 -0.5158367 0.7309237 -4.1393709 + 2 -3.9240030 -0.1677602 0.9767461 3.6704611 -0.0063234 + 3 0.7791337 -4.3492176 3.9178955 -1.1937189 -1.1793480 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8983180 4.6424235 3.0185843 -2.9174807 -3.9301812 -5.9318969 + 2 2.5201423 1.4759394 -1.8464768 5.2199345 2.0586132 -14.2041569 + 3 0.1045780 1.9610885 -1.1469752 -4.5373697 0.4608548 4.6278878 + 7 8 9 10 11 12 + 1 3.8590625 -0.0783342 -1.7545434 -1.3322795 1.0858982 3.7954931 + 2 1.2420171 1.0542005 3.4040940 -0.3168697 -0.6004379 -0.5561202 + 3 0.5893951 -3.7210463 1.1999574 4.9282006 -3.7233576 1.2820420 + 13 14 15 16 17 + 1 -0.9632061 1.5324263 -0.5158367 0.7309237 -4.1393709 + 2 -3.9240030 -0.1677602 0.9767461 3.6704611 -0.0063234 + 3 0.7791337 -4.3492176 3.9178955 -1.1937189 -1.1793480 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124922 -0.0248786 0.0400997 0.0058250 -0.0294664 0.0273762 + 2 0.0608055 -0.0136889 -0.0476437 -0.0931014 0.0479209 0.1220165 + 3 -0.0181045 0.0280278 0.0018986 0.0180538 0.0065285 -0.0615946 + 7 8 9 10 11 12 + 1 -0.0837815 0.0085372 0.0469884 0.0301244 -0.0124108 -0.0793728 + 2 -0.0171666 -0.0100676 -0.0651597 0.0066571 0.0027247 0.0030168 + 3 -0.0159237 0.0802046 -0.0299598 -0.0888839 0.0811238 -0.0319260 + 13 14 15 16 17 + 1 0.0348277 -0.0341368 0.0004591 -0.0283829 0.0857000 + 2 0.0774435 0.0008946 -0.0106299 -0.0732907 0.0092688 + 3 -0.0188515 0.0769378 -0.0843797 0.0289148 0.0279341 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001932 -0.0000209 0.0000021 0.0001580 -0.0000398 -0.0000293 + 2 0.0000012 -0.0000862 0.0000512 -0.0000146 0.0000132 -0.0000225 + 3 -0.0001250 -0.0000321 0.0000111 -0.0000102 -0.0000110 0.0000199 + 7 8 9 10 11 12 + 1 0.0001449 -0.0000537 0.0000302 -0.0000123 -0.0000169 -0.0000171 + 2 0.0000022 -0.0000025 0.0000658 0.0000062 -0.0000145 -0.0000154 + 3 0.0001097 -0.0000145 0.0000231 0.0000176 0.0000045 -0.0000177 + 13 14 15 16 17 + 1 0.0000141 -0.0000043 0.0000041 0.0000293 0.0000049 + 2 -0.0000266 0.0000292 -0.0000022 -0.0000006 0.0000162 + 3 0.0000026 -0.0000062 0.0000088 0.0000131 0.0000063 + Max gradient component = 1.932E-04 + RMS gradient = 5.250E-05 + Gradient time: CPU 122.44 s wall 122.43 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1389497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4820110372 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857451326 5.48E-06 + 2 -272.1857897721 7.44E-07 + 3 -272.1857897832 3.92E-07 + 4 -272.1857897853 1.34E-07 + 5 -272.1857897856 7.33E-08 + 6 -272.1857897854 3.15E-08 + 7 -272.1857897857 8.09E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 803.05 s wall 811.48 s + SCF energy in the final basis set = -272.1857897857 + Total energy in the final basis set = -272.1857897857 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.178 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.164 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679889 -0.028815 + 2 C -0.194229 0.649718 + 3 C -0.601577 -0.026624 + 4 C -0.048147 -0.067754 + 5 C -0.619121 0.004102 + 6 O -0.299248 0.368008 + 7 H 0.208248 0.041696 + 8 H 0.247164 0.012904 + 9 H 0.215320 0.002986 + 10 H 0.287802 -0.036760 + 11 H 0.196358 0.006741 + 12 H 0.197031 0.028581 + 13 H 0.226154 0.005729 + 14 H 0.230108 0.027267 + 15 H 0.227895 0.005100 + 16 H 0.195963 0.000958 + 17 H 0.210169 0.006164 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9549 Y -2.8578 Z 0.4033 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5984 XY -3.9888 YY -43.8457 + XZ 1.1503 YZ 0.6626 ZZ -39.0437 + Octopole Moments (Debye-Ang^2) + XXX 1.6669 XXY -4.1278 XYY -6.1034 + YYY -2.9968 XXZ 0.8094 XYZ 1.2755 + YYZ -0.0470 XZZ 1.0523 YZZ 1.0513 + ZZZ -0.6184 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5825 XXXY -0.4819 XXYY -157.6045 + XYYY -4.3352 YYYY -354.2968 XXXZ 9.4987 + XXYZ 1.7371 XYYZ 1.6384 YYYZ -0.8859 + XXZZ -107.0316 XYZZ 0.4889 YYZZ -74.8573 + XZZZ -2.9765 YZZZ 0.7901 ZZZZ -90.8091 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6560860 1.6678507 5.7424411 -1.3928963 -5.7466029 -5.9258052 + 2 6.6857811 0.4938691 -5.3007104 2.5643862 5.3867206 -13.5803904 + 3 -1.1534347 3.8253230 -1.0491524 -5.0832678 0.9417760 3.6176888 + 7 8 9 10 11 12 + 1 2.1278089 0.3101913 -0.4989241 -0.1500345 0.8712103 2.2058326 + 2 0.9374813 0.8174487 2.0816213 0.0017777 -0.4877497 -0.4476468 + 3 0.3347097 -2.1025371 0.7465762 2.4827980 -2.0842173 0.7117296 + 13 14 15 16 17 + 1 -0.0502739 0.3007241 -0.7174343 -0.0862625 -2.3139112 + 2 -2.2169243 0.0370550 0.6551258 2.1170021 0.2551528 + 3 0.4328602 -2.4511566 2.1091240 -0.7323465 -0.5464730 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6560860 1.6678507 5.7424411 -1.3928963 -5.7466029 -5.9258052 + 2 6.6857811 0.4938691 -5.3007104 2.5643862 5.3867206 -13.5803904 + 3 -1.1534347 3.8253230 -1.0491524 -5.0832678 0.9417760 3.6176888 + 7 8 9 10 11 12 + 1 2.1278089 0.3101913 -0.4989241 -0.1500345 0.8712103 2.2058326 + 2 0.9374813 0.8174487 2.0816213 0.0017777 -0.4877497 -0.4476468 + 3 0.3347097 -2.1025371 0.7465762 2.4827980 -2.0842173 0.7117296 + 13 14 15 16 17 + 1 -0.0502739 0.3007241 -0.7174343 -0.0862625 -2.3139112 + 2 -2.2169243 0.0370550 0.6551258 2.1170021 0.2551528 + 3 0.4328602 -2.4511566 2.1091240 -0.7323465 -0.5464730 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4933112 -6.3993223 -8.5881974 4.2650352 9.5612896 12.0348141 + 2 -8.9341622 -2.0362804 6.9375401 -8.3935884 -7.2720779 28.5935899 + 3 0.9873602 -5.7003332 2.2002357 9.8022723 -1.3825653 -8.6265504 + 7 8 9 10 11 12 + 1 -6.3850479 -0.1835168 2.4775120 1.6121372 -2.0100571 -6.3751509 + 2 -2.2581290 -1.9094585 -5.7923936 0.3418728 1.0919270 1.0142551 + 3 -1.0147760 6.2064657 -2.0924696 -7.7947422 6.1953527 -2.1465295 + 13 14 15 16 17 + 1 1.1838283 -1.9981138 1.2304309 -0.7881602 6.8558302 + 2 6.5045396 0.1238760 -1.6738391 -6.1349376 -0.2027338 + 3 -1.3033010 7.1669138 -6.4230391 2.0680426 1.8576635 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0782094 0.1144796 -0.2132740 0.0401094 0.1442939 -0.2045374 + 2 -0.3322551 0.0797602 0.2562829 0.7025109 -0.2209442 -0.9311821 + 3 0.0905931 -0.1148671 -0.0062301 -0.1994646 -0.0269103 0.4426755 + 7 8 9 10 11 12 + 1 0.4843473 -0.0520525 -0.2733546 -0.1604593 0.0654265 0.4531961 + 2 0.0960007 0.0486357 0.3715916 -0.0334933 -0.0063314 -0.0134538 + 3 0.0948649 -0.4617594 0.1756882 0.4728795 -0.4687253 0.1846688 + 13 14 15 16 17 + 1 -0.2052075 0.1991414 0.0024732 0.1718502 -0.4882228 + 2 -0.4410079 0.0059022 0.0524889 0.4208089 -0.0553142 + 3 0.1102480 -0.4434547 0.4804713 -0.1708507 -0.1598273 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9030446 4.6417944 3.0189380 -2.9179158 -3.9295470 -5.9318781 + 2 2.5198706 1.4762449 -1.8453991 5.2197790 2.0583902 -14.2040587 + 3 0.0934315 1.9618260 -1.1467366 -4.5376037 0.4611637 4.6278003 + 7 8 9 10 11 12 + 1 3.8565334 -0.0831782 -1.7522012 -1.3317693 1.0858134 3.7954781 + 2 1.2417748 1.0534446 3.4044000 -0.3168066 -0.6005877 -0.5561877 + 3 0.6012638 -3.7223901 1.2001808 4.9279649 -3.7235317 1.2820390 + 13 14 15 16 17 + 1 -0.9631602 1.5323794 -0.5159254 0.7309855 -4.1393917 + 2 -3.9240782 -0.1676981 0.9768537 3.6704162 -0.0063579 + 3 0.7790464 -4.3492488 3.9178314 -1.1937470 -1.1792900 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9030446 4.6417944 3.0189380 -2.9179158 -3.9295470 -5.9318781 + 2 2.5198706 1.4762449 -1.8453991 5.2197790 2.0583902 -14.2040587 + 3 0.0934315 1.9618260 -1.1467366 -4.5376037 0.4611637 4.6278003 + 7 8 9 10 11 12 + 1 3.8565334 -0.0831782 -1.7522012 -1.3317693 1.0858134 3.7954781 + 2 1.2417748 1.0534446 3.4044000 -0.3168066 -0.6005877 -0.5561877 + 3 0.6012638 -3.7223901 1.2001808 4.9279649 -3.7235317 1.2820390 + 13 14 15 16 17 + 1 -0.9631602 1.5323794 -0.5159254 0.7309855 -4.1393917 + 2 -3.9240782 -0.1676981 0.9768537 3.6704162 -0.0063579 + 3 0.7790464 -4.3492488 3.9178314 -1.1937470 -1.1792900 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0123824 -0.0248705 0.0400948 0.0058308 -0.0294747 0.0273760 + 2 0.0608000 -0.0136921 -0.0476604 -0.0930981 0.0479234 0.1220150 + 3 -0.0178781 0.0280109 0.0018929 0.0180569 0.0065234 -0.0615940 + 7 8 9 10 11 12 + 1 -0.0837094 0.0086191 0.0469485 0.0301175 -0.0124094 -0.0793722 + 2 -0.0171575 -0.0100539 -0.0651639 0.0066563 0.0027273 0.0030177 + 3 -0.0161610 0.0802331 -0.0299621 -0.0888797 0.0811265 -0.0319260 + 13 14 15 16 17 + 1 0.0348269 -0.0341363 0.0004602 -0.0283839 0.0857003 + 2 0.0774445 0.0008935 -0.0106313 -0.0732900 0.0092693 + 3 -0.0188503 0.0769379 -0.0843788 0.0289153 0.0279332 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000077 -0.0000681 0.0000025 0.0001631 -0.0000410 -0.0000305 + 2 0.0000344 -0.0000983 0.0000531 -0.0000104 0.0000120 -0.0000263 + 3 0.0000720 -0.0000404 0.0000095 -0.0000068 -0.0000125 0.0000201 + 7 8 9 10 11 12 + 1 -0.0000676 0.0000628 -0.0000194 -0.0000083 -0.0000162 -0.0000163 + 2 -0.0000296 0.0000165 0.0000554 0.0000069 -0.0000145 -0.0000156 + 3 -0.0000986 0.0000122 0.0000135 0.0000205 0.0000050 -0.0000181 + 13 14 15 16 17 + 1 0.0000136 -0.0000053 0.0000046 0.0000290 0.0000047 + 2 -0.0000263 0.0000286 -0.0000019 -0.0000004 0.0000162 + 3 0.0000033 -0.0000085 0.0000087 0.0000136 0.0000064 + Max gradient component = 1.631E-04 + RMS gradient = 4.067E-05 + Gradient time: CPU 121.52 s wall 121.70 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1676250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4832269429 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857852283 3.97E-06 + 2 -272.1857897724 6.26E-07 + 3 -272.1857897800 3.80E-07 + 4 -272.1857897820 1.75E-07 + 5 -272.1857897827 7.45E-08 + 6 -272.1857897828 1.82E-08 + 7 -272.1857897826 5.05E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 801.80 s wall 810.28 s + SCF energy in the final basis set = -272.1857897826 + Total energy in the final basis set = -272.1857897826 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680059 -0.028815 + 2 C -0.194192 0.649762 + 3 C -0.601604 -0.026631 + 4 C -0.048238 -0.067788 + 5 C -0.618996 0.004111 + 6 O -0.299252 0.368006 + 7 H 0.208279 0.041648 + 8 H 0.247218 0.012936 + 9 H 0.215386 0.002978 + 10 H 0.287761 -0.036755 + 11 H 0.196366 0.006744 + 12 H 0.197033 0.028580 + 13 H 0.226147 0.005729 + 14 H 0.230127 0.027270 + 15 H 0.227900 0.005101 + 16 H 0.195967 0.000960 + 17 H 0.210158 0.006165 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9546 Y -2.8577 Z 0.4035 + Tot 3.4856 + Quadrupole Moments (Debye-Ang) + XX -39.5974 XY -3.9891 YY -43.8456 + XZ 1.1502 YZ 0.6622 ZZ -39.0446 + Octopole Moments (Debye-Ang^2) + XXX 1.6603 XXY -4.1288 XYY -6.1040 + YYY -2.9967 XXZ 0.8093 XYZ 1.2760 + YYZ -0.0468 XZZ 1.0538 YZZ 1.0527 + ZZZ -0.6223 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5472 XXXY -0.4713 XXYY -157.5984 + XYYY -4.3299 YYYY -354.2952 XXXZ 9.4972 + XXYZ 1.7364 XYYZ 1.6381 YYYZ -0.8840 + XXZZ -107.0333 XYZZ 0.4866 YYZZ -74.8595 + XZZZ -2.9701 YZZZ 0.7964 ZZZZ -90.8113 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6565489 1.6680543 5.7425024 -1.3929485 -5.7466736 -5.9258084 + 2 6.6856613 0.4938727 -5.3006930 2.5642900 5.3866974 -13.5804367 + 3 -1.1526890 3.8255371 -1.0490923 -5.0831990 0.9418494 3.6177312 + 7 8 9 10 11 12 + 1 2.1285845 0.3087674 -0.4988691 -0.1500131 0.8712209 2.2058350 + 2 0.9375977 0.8175962 2.0816320 0.0017866 -0.4877505 -0.4476358 + 3 0.3331907 -2.1023635 0.7466590 2.4828070 -2.0842129 0.7117384 + 13 14 15 16 17 + 1 -0.0502687 0.3007099 -0.7174359 -0.0862876 -2.3139185 + 2 -2.2169240 0.0370233 0.6551247 2.1170072 0.2551508 + 3 0.4328651 -2.4511572 2.1091340 -0.7323294 -0.5464686 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6565489 1.6680543 5.7425024 -1.3929485 -5.7466736 -5.9258084 + 2 6.6856613 0.4938727 -5.3006930 2.5642900 5.3866974 -13.5804367 + 3 -1.1526890 3.8255371 -1.0490923 -5.0831990 0.9418494 3.6177312 + 7 8 9 10 11 12 + 1 2.1285845 0.3087674 -0.4988691 -0.1500131 0.8712209 2.2058350 + 2 0.9375977 0.8175962 2.0816320 0.0017866 -0.4877505 -0.4476358 + 3 0.3331907 -2.1023635 0.7466590 2.4828070 -2.0842129 0.7117384 + 13 14 15 16 17 + 1 -0.0502687 0.3007099 -0.7174359 -0.0862876 -2.3139185 + 2 -2.2169240 0.0370233 0.6551247 2.1170072 0.2551508 + 3 0.4328651 -2.4511572 2.1091340 -0.7323294 -0.5464686 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4984940 -6.3991655 -8.5878197 4.2653704 9.5609227 12.0350002 + 2 -8.9336177 -2.0374456 6.9384787 -8.3925416 -7.2730064 28.5939330 + 3 0.9814115 -5.6994769 2.2000780 9.8016663 -1.3817699 -8.6267466 + 7 8 9 10 11 12 + 1 -6.3880039 -0.1773068 2.4787205 1.6122275 -2.0101146 -6.3751969 + 2 -2.2581004 -1.9101616 -5.7920881 0.3416765 1.0918874 1.0142011 + 3 -1.0093012 6.2046865 -2.0906309 -7.7946064 6.1953388 -2.1465863 + 13 14 15 16 17 + 1 1.1838279 -1.9982077 1.2304678 -0.7881089 6.8558809 + 2 6.5045037 0.1236957 -1.6737191 -6.1349667 -0.2027289 + 3 -1.3032777 7.1667992 -6.4231942 2.0679652 1.8576446 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0778621 0.1144448 -0.2132957 0.0400799 0.1443426 -0.2045479 + 2 -0.3322866 0.0798673 0.2561891 0.7024516 -0.2208830 -0.9312006 + 3 0.0910351 -0.1149336 -0.0062355 -0.1994352 -0.0269714 0.4426826 + 7 8 9 10 11 12 + 1 0.4846143 -0.0525439 -0.2734247 -0.1604671 0.0654281 0.4532008 + 2 0.0960073 0.0486641 0.3715651 -0.0334825 -0.0063270 -0.0134516 + 3 0.0944367 -0.4615776 0.1755687 0.4728689 -0.4687223 0.1846733 + 13 14 15 16 17 + 1 -0.2052075 0.1991489 0.0024697 0.1718492 -0.4882295 + 2 -0.4410070 0.0059172 0.0524816 0.4208103 -0.0553154 + 3 0.1102463 -0.4434438 0.4804822 -0.1708475 -0.1598269 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9073144 4.6414813 3.0185128 -2.9181760 -3.9291499 -5.9320523 + 2 2.5194608 1.4773164 -1.8462762 5.2188716 2.0592945 -14.2043374 + 3 0.0981364 1.9608317 -1.1466342 -4.5370877 0.4603444 4.6279471 + 7 8 9 10 11 12 + 1 3.8585984 -0.0875334 -1.7533858 -1.3318766 1.0858595 3.7955174 + 2 1.2416419 1.0539716 3.4041070 -0.3166318 -0.6005508 -0.5561460 + 3 0.5977044 -3.7208953 1.1983874 4.9278286 -3.7235255 1.2820833 + 13 14 15 16 17 + 1 -0.9631649 1.5324821 -0.5159579 0.7309598 -4.1394288 + 2 -3.9240429 -0.1674988 0.9767404 3.6704395 -0.0063596 + 3 0.7790193 -4.3491421 3.9179673 -1.1936891 -1.1792759 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9073144 4.6414813 3.0185128 -2.9181760 -3.9291499 -5.9320523 + 2 2.5194608 1.4773164 -1.8462762 5.2188716 2.0592945 -14.2043374 + 3 0.0981364 1.9608317 -1.1466342 -4.5370877 0.4603444 4.6279471 + 7 8 9 10 11 12 + 1 3.8585984 -0.0875334 -1.7533858 -1.3318766 1.0858595 3.7955174 + 2 1.2416419 1.0539716 3.4041070 -0.3166318 -0.6005508 -0.5561460 + 3 0.5977044 -3.7208953 1.1983874 4.9278286 -3.7235255 1.2820833 + 13 14 15 16 17 + 1 -0.9631649 1.5324821 -0.5159579 0.7309598 -4.1394288 + 2 -3.9240429 -0.1674988 0.9767404 3.6704395 -0.0063596 + 3 0.7790193 -4.3491421 3.9179673 -1.1936891 -1.1792759 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0123094 -0.0248619 0.0401014 0.0058347 -0.0294820 0.0273784 + 2 0.0608083 -0.0137086 -0.0476458 -0.0930854 0.0479097 0.1220184 + 3 -0.0179653 0.0280281 0.0018930 0.0180499 0.0065361 -0.0615953 + 7 8 9 10 11 12 + 1 -0.0837603 0.0087086 0.0469674 0.0301192 -0.0124100 -0.0793730 + 2 -0.0171579 -0.0100618 -0.0651591 0.0066536 0.0027267 0.0030172 + 3 -0.0160832 0.0801953 -0.0299330 -0.0888778 0.0811265 -0.0319268 + 13 14 15 16 17 + 1 0.0348270 -0.0341374 0.0004608 -0.0283832 0.0857008 + 2 0.0774440 0.0008908 -0.0106296 -0.0732901 0.0092695 + 3 -0.0188498 0.0769359 -0.0843808 0.0289143 0.0279329 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001834 -0.0000470 0.0000012 0.0001605 -0.0000402 -0.0000300 + 2 0.0000260 -0.0000976 0.0000528 -0.0000138 0.0000122 -0.0000233 + 3 -0.0000713 -0.0000136 0.0000089 -0.0000057 -0.0000114 0.0000189 + 7 8 9 10 11 12 + 1 0.0000331 0.0000920 0.0000083 -0.0000101 -0.0000160 -0.0000166 + 2 -0.0000114 0.0000085 0.0000569 0.0000024 -0.0000142 -0.0000151 + 3 -0.0000526 0.0000455 0.0000512 0.0000203 0.0000046 -0.0000180 + 13 14 15 16 17 + 1 0.0000138 -0.0000043 0.0000046 0.0000293 0.0000049 + 2 -0.0000263 0.0000282 -0.0000020 0.0000002 0.0000164 + 3 0.0000032 -0.0000080 0.0000084 0.0000135 0.0000061 + Max gradient component = 1.834E-04 + RMS gradient = 4.633E-05 + Gradient time: CPU 122.23 s wall 122.15 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1696250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4820548717 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858430684 4.88E-06 + 2 -272.1857897878 7.45E-07 + 3 -272.1857897949 6.24E-07 + 4 -272.1857897987 2.53E-07 + 5 -272.1857897991 6.68E-08 + 6 -272.1857897989 1.86E-08 + 7 -272.1857897993 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 803.23 s wall 808.47 s + SCF energy in the final basis set = -272.1857897993 + Total energy in the final basis set = -272.1857897993 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.056 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.620 + 5.635 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680203 -0.028847 + 2 C -0.194162 0.649721 + 3 C -0.601521 -0.026629 + 4 C -0.047979 -0.067751 + 5 C -0.619306 0.004099 + 6 O -0.299239 0.367999 + 7 H 0.208480 0.041707 + 8 H 0.247260 0.012930 + 9 H 0.215153 0.002981 + 10 H 0.287825 -0.036750 + 11 H 0.196356 0.006742 + 12 H 0.197029 0.028577 + 13 H 0.226176 0.005730 + 14 H 0.230089 0.027267 + 15 H 0.227907 0.005101 + 16 H 0.195969 0.000958 + 17 H 0.210166 0.006165 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9555 Y -2.8579 Z 0.4039 + Tot 3.4863 + Quadrupole Moments (Debye-Ang) + XX -39.5967 XY -3.9879 YY -43.8451 + XZ 1.1468 YZ 0.6615 ZZ -39.0437 + Octopole Moments (Debye-Ang^2) + XXX 1.6642 XXY -4.1310 XYY -6.1048 + YYY -2.9994 XXZ 0.8186 XYZ 1.2817 + YYZ -0.0460 XZZ 1.0516 YZZ 1.0516 + ZZZ -0.6209 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5809 XXXY -0.4770 XXYY -157.6000 + XYYY -4.3332 YYYY -354.2889 XXXZ 9.4839 + XXYZ 1.7214 XYYZ 1.6307 YYYZ -0.8852 + XXZZ -107.0297 XYZZ 0.4898 YYZZ -74.8570 + XZZZ -2.9715 YZZZ 0.7937 ZZZZ -90.8070 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6540852 1.6677385 5.7423717 -1.3928635 -5.7465341 -5.9258025 + 2 6.6856291 0.4939625 -5.3007607 2.5644710 5.3867433 -13.5803444 + 3 -1.1520192 3.8254347 -1.0490630 -5.0832819 0.9417485 3.6176899 + 7 8 9 10 11 12 + 1 2.1286138 0.3114665 -0.4989453 -0.1500298 0.8711950 2.2058292 + 2 0.9376129 0.8172836 2.0815979 0.0017920 -0.4877720 -0.4476509 + 3 0.3333403 -2.1027777 0.7465892 2.4827971 -2.0842126 0.7117476 + 13 14 15 16 17 + 1 -0.0502790 0.3007284 -0.7174279 -0.0862415 -2.3139048 + 2 -2.2169241 0.0370802 0.6551278 2.1169972 0.2551546 + 3 0.4328651 -2.4511507 2.1091197 -0.7323536 -0.5464736 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6540852 1.6677385 5.7423717 -1.3928635 -5.7465341 -5.9258025 + 2 6.6856291 0.4939625 -5.3007607 2.5644710 5.3867433 -13.5803444 + 3 -1.1520192 3.8254347 -1.0490630 -5.0832819 0.9417485 3.6176899 + 7 8 9 10 11 12 + 1 2.1286138 0.3114665 -0.4989453 -0.1500298 0.8711950 2.2058292 + 2 0.9376129 0.8172836 2.0815979 0.0017920 -0.4877720 -0.4476509 + 3 0.3333403 -2.1027777 0.7465892 2.4827971 -2.0842126 0.7117476 + 13 14 15 16 17 + 1 -0.0502790 0.3007284 -0.7174279 -0.0862415 -2.3139048 + 2 -2.2169241 0.0370802 0.6551278 2.1169972 0.2551546 + 3 0.4328651 -2.4511507 2.1091197 -0.7323536 -0.5464736 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4815849 -6.4002502 -8.5881823 4.2642932 9.5623097 12.0346438 + 2 -8.9346487 -2.0349635 6.9377897 -8.3947798 -7.2713771 28.5933460 + 3 0.9788631 -5.7006744 2.2004948 9.8025718 -1.3830802 -8.6264841 + 7 8 9 10 11 12 + 1 -6.3862986 -0.1947925 2.4787876 1.6125537 -2.0100863 -6.3751296 + 2 -2.2586618 -1.9095558 -5.7923718 0.3421105 1.0918277 1.0142340 + 3 -1.0043315 6.2068369 -2.0941737 -7.7951267 6.1951774 -2.1465035 + 13 14 15 16 17 + 1 1.1838793 -1.9980591 1.2302963 -0.7881405 6.8557604 + 2 6.5044986 0.1241297 -1.6738485 -6.1349559 -0.2027734 + 3 -1.3034275 7.1669942 -6.4229567 2.0680788 1.8577411 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0791253 0.1146110 -0.2132877 0.0401441 0.1442155 -0.2045241 + 2 -0.3323183 0.0797119 0.2562814 0.7025819 -0.2209954 -0.9311702 + 3 0.0913226 -0.1149046 -0.0062447 -0.1994775 -0.0268728 0.4426714 + 7 8 9 10 11 12 + 1 0.4844533 -0.0512272 -0.2734490 -0.1604805 0.0654320 0.4532023 + 2 0.0960453 0.0486662 0.3716158 -0.0335066 -0.0063211 -0.0134545 + 3 0.0940992 -0.4618159 0.1758081 0.4728986 -0.4687203 0.1846661 + 13 14 15 16 17 + 1 -0.2052122 0.1991365 0.0024817 0.1718465 -0.4882167 + 2 -0.4410066 0.0058806 0.0524908 0.4208102 -0.0553114 + 3 0.1102563 -0.4434674 0.4804649 -0.1708512 -0.1598330 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8940415 4.6427459 3.0190086 -2.9172342 -3.9305725 -5.9317208 + 2 2.5205501 1.4748746 -1.8456007 5.2208299 2.0577075 -14.2038699 + 3 0.0998682 1.9620747 -1.1470738 -4.5378846 0.4616765 4.6277373 + 7 8 9 10 11 12 + 1 3.8570067 -0.0739772 -1.7533603 -1.3321766 1.0858524 3.7954535 + 2 1.2421536 1.0536713 3.4043870 -0.3170450 -0.6004748 -0.5561617 + 3 0.5929575 -3.7225329 1.2017506 4.9283345 -3.7233635 1.2819972 + 13 14 15 16 17 + 1 -0.9632018 1.5323247 -0.5158045 0.7309481 -4.1393336 + 2 -3.9240384 -0.1679582 0.9768593 3.6704379 -0.0063225 + 3 0.7791608 -4.3493224 3.9177588 -1.1937765 -1.1793623 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8940415 4.6427459 3.0190086 -2.9172342 -3.9305725 -5.9317208 + 2 2.5205501 1.4748746 -1.8456007 5.2208299 2.0577075 -14.2038699 + 3 0.0998682 1.9620747 -1.1470738 -4.5378846 0.4616765 4.6277373 + 7 8 9 10 11 12 + 1 3.8570067 -0.0739772 -1.7533603 -1.3321766 1.0858524 3.7954535 + 2 1.2421536 1.0536713 3.4043870 -0.3170450 -0.6004748 -0.5561617 + 3 0.5929575 -3.7225329 1.2017506 4.9283345 -3.7233635 1.2819972 + 13 14 15 16 17 + 1 -0.9632018 1.5323247 -0.5158045 0.7309481 -4.1393336 + 2 -3.9240384 -0.1679582 0.9768593 3.6704379 -0.0063225 + 3 0.7791608 -4.3493224 3.9177588 -1.1937765 -1.1793623 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0125654 -0.0248874 0.0400932 0.0058213 -0.0294592 0.0273738 + 2 0.0607972 -0.0136725 -0.0476582 -0.0931139 0.0479346 0.1220129 + 3 -0.0180172 0.0280108 0.0018984 0.0180608 0.0065158 -0.0615934 + 7 8 9 10 11 12 + 1 -0.0837308 0.0084476 0.0469695 0.0301228 -0.0124102 -0.0793720 + 2 -0.0171662 -0.0100597 -0.0651645 0.0066598 0.0027254 0.0030173 + 3 -0.0160015 0.0802421 -0.0299889 -0.0888857 0.0811239 -0.0319252 + 13 14 15 16 17 + 1 0.0348275 -0.0341358 0.0004585 -0.0283836 0.0856994 + 2 0.0774440 0.0008973 -0.0106315 -0.0732905 0.0092687 + 3 -0.0188520 0.0769397 -0.0843777 0.0289158 0.0279344 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000180 -0.0000422 0.0000035 0.0001609 -0.0000406 -0.0000298 + 2 0.0000096 -0.0000870 0.0000516 -0.0000109 0.0000130 -0.0000257 + 3 0.0000175 -0.0000589 0.0000117 -0.0000113 -0.0000122 0.0000212 + 7 8 9 10 11 12 + 1 0.0000444 -0.0000827 0.0000026 -0.0000105 -0.0000171 -0.0000168 + 2 -0.0000161 0.0000056 0.0000643 0.0000107 -0.0000148 -0.0000158 + 3 0.0000639 -0.0000475 -0.0000146 0.0000178 0.0000049 -0.0000178 + 13 14 15 16 17 + 1 0.0000138 -0.0000053 0.0000041 0.0000290 0.0000047 + 2 -0.0000266 0.0000295 -0.0000021 -0.0000012 0.0000160 + 3 0.0000027 -0.0000066 0.0000091 0.0000133 0.0000067 + Max gradient component = 1.609E-04 + RMS gradient = 3.744E-05 + Gradient time: CPU 122.29 s wall 122.20 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5018690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4841858221 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857965267 3.40E-06 + 2 -272.1857897663 5.07E-07 + 3 -272.1857897694 4.34E-07 + 4 -272.1857897716 1.30E-07 + 5 -272.1857897722 6.99E-08 + 6 -272.1857897719 1.26E-08 + 7 -272.1857897715 3.93E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 805.24 s wall 814.99 s + SCF energy in the final basis set = -272.1857897715 + Total energy in the final basis set = -272.1857897715 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.561 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.163 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.508 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679431 -0.028828 + 2 C -0.194756 0.649710 + 3 C -0.601481 -0.026621 + 4 C -0.047978 -0.067764 + 5 C -0.619217 0.004105 + 6 O -0.299244 0.368005 + 7 H 0.208408 0.041682 + 8 H 0.247072 0.012929 + 9 H 0.215203 0.002985 + 10 H 0.287741 -0.036744 + 11 H 0.196357 0.006744 + 12 H 0.197036 0.028575 + 13 H 0.226159 0.005729 + 14 H 0.230113 0.027271 + 15 H 0.227916 0.005102 + 16 H 0.195942 0.000956 + 17 H 0.210160 0.006164 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9552 Y -2.8576 Z 0.4035 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5968 XY -3.9888 YY -43.8462 + XZ 1.1488 YZ 0.6635 ZZ -39.0443 + Octopole Moments (Debye-Ang^2) + XXX 1.6616 XXY -4.1306 XYY -6.1035 + YYY -2.9986 XXZ 0.8133 XYZ 1.2769 + YYZ -0.0514 XZZ 1.0526 YZZ 1.0521 + ZZZ -0.6215 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5622 XXXY -0.4708 XXYY -157.5971 + XYYY -4.3313 YYYY -354.2794 XXXZ 9.4919 + XXYZ 1.7304 XYYZ 1.6402 YYYZ -0.8754 + XXZZ -107.0313 XYZZ 0.4882 YYZZ -74.8592 + XZZZ -2.9706 YZZZ 0.7952 ZZZZ -90.8104 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553335 1.6678514 5.7424709 -1.3929965 -5.7466268 -5.9258516 + 2 6.6868985 0.4938711 -5.3008310 2.5643722 5.3867639 -13.5804115 + 3 -1.1521739 3.8257302 -1.0490013 -5.0832061 0.9418088 3.6177356 + 7 8 9 10 11 12 + 1 2.1285916 0.3102730 -0.4988901 -0.1500241 0.8712187 2.2058397 + 2 0.9376551 0.8162777 2.0816377 0.0017925 -0.4877898 -0.4476489 + 3 0.3332567 -2.1030999 0.7465703 2.4828137 -2.0842123 0.7117508 + 13 14 15 16 17 + 1 -0.0502738 0.3006906 -0.7174334 -0.0862595 -2.3139136 + 2 -2.2169323 0.0370423 0.6551309 2.1170153 0.2551563 + 3 0.4328704 -2.4511573 2.1091281 -0.7323431 -0.5464706 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553335 1.6678514 5.7424709 -1.3929965 -5.7466268 -5.9258516 + 2 6.6868985 0.4938711 -5.3008310 2.5643722 5.3867639 -13.5804115 + 3 -1.1521739 3.8257302 -1.0490013 -5.0832061 0.9418088 3.6177356 + 7 8 9 10 11 12 + 1 2.1285916 0.3102730 -0.4988901 -0.1500241 0.8712187 2.2058397 + 2 0.9376551 0.8162777 2.0816377 0.0017925 -0.4877898 -0.4476489 + 3 0.3332567 -2.1030999 0.7465703 2.4828137 -2.0842123 0.7117508 + 13 14 15 16 17 + 1 -0.0502738 0.3006906 -0.7174334 -0.0862595 -2.3139136 + 2 -2.2169323 0.0370423 0.6551309 2.1170153 0.2551563 + 3 0.4328704 -2.4511573 2.1091281 -0.7323431 -0.5464706 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4888542 -6.4007302 -8.5877795 4.2646277 9.5619018 12.0349413 + 2 -8.9412245 -2.0345997 6.9374118 -8.3939114 -7.2721691 28.5936627 + 3 0.9803202 -5.7012224 2.2014375 9.8028432 -1.3826789 -8.6267314 + 7 8 9 10 11 12 + 1 -6.3869267 -0.1866690 2.4785036 1.6122607 -2.0100889 -6.3751606 + 2 -2.2586470 -1.9026975 -5.7926153 0.3416609 1.0919254 1.0142515 + 3 -1.0068150 6.2072632 -2.0942689 -7.7948221 6.1952081 -2.1465349 + 13 14 15 16 17 + 1 1.1838414 -1.9980618 1.2303264 -0.7879694 6.8558375 + 2 6.5046399 0.1238814 -1.6738522 -6.1349767 -0.2027402 + 3 -1.3034756 7.1668562 -6.4230206 2.0679521 1.8576892 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785371 0.1145919 -0.2133017 0.0401215 0.1442615 -0.2045391 + 2 -0.3316979 0.0796158 0.2562962 0.7025369 -0.2209499 -0.9311849 + 3 0.0911807 -0.1148062 -0.0063438 -0.1995162 -0.0269036 0.4426831 + 7 8 9 10 11 12 + 1 0.4845091 -0.0518656 -0.2734343 -0.1604574 0.0654281 0.4531994 + 2 0.0960432 0.0480905 0.3716314 -0.0334783 -0.0063237 -0.0134541 + 3 0.0942609 -0.4617895 0.1758152 0.4728666 -0.4687176 0.1846685 + 13 14 15 16 17 + 1 -0.2052094 0.1991420 0.0024806 0.1718359 -0.4882253 + 2 -0.4410169 0.0059038 0.0524903 0.4208127 -0.0553151 + 3 0.1102599 -0.4434495 0.4804684 -0.1708462 -0.1598304 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8995110 4.6431328 3.0185108 -2.9174138 -3.9301098 -5.9319572 + 2 2.5252607 1.4746851 -1.8451572 5.2200938 2.0584442 -14.2041064 + 3 0.0986476 1.9623104 -1.1479946 -4.5381915 0.4612385 4.6279270 + 7 8 9 10 11 12 + 1 3.8576063 -0.0803049 -1.7531465 -1.3319107 1.0858359 3.7954767 + 2 1.2421002 1.0483777 3.4045777 -0.3166304 -0.6005534 -0.5561813 + 3 0.5953363 -3.7226298 1.2018508 4.9280437 -3.7233992 1.2820231 + 13 14 15 16 17 + 1 -0.9631718 1.5323603 -0.5158279 0.7308031 -4.1393942 + 2 -3.9241625 -0.1676926 0.9768602 3.6704385 -0.0063541 + 3 0.7792002 -4.3491949 3.9178113 -1.1936636 -1.1793153 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8995110 4.6431328 3.0185108 -2.9174138 -3.9301098 -5.9319572 + 2 2.5252607 1.4746851 -1.8451572 5.2200938 2.0584442 -14.2041064 + 3 0.0986476 1.9623104 -1.1479946 -4.5381915 0.4612385 4.6279270 + 7 8 9 10 11 12 + 1 3.8576063 -0.0803049 -1.7531465 -1.3319107 1.0858359 3.7954767 + 2 1.2421002 1.0483777 3.4045777 -0.3166304 -0.6005534 -0.5561813 + 3 0.5953363 -3.7226298 1.2018508 4.9280437 -3.7233992 1.2820231 + 13 14 15 16 17 + 1 -0.9631718 1.5323603 -0.5158279 0.7308031 -4.1393942 + 2 -3.9241625 -0.1676926 0.9768602 3.6704385 -0.0063541 + 3 0.7792002 -4.3491949 3.9178113 -1.1936636 -1.1793153 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124534 -0.0248888 0.0401008 0.0058235 -0.0294675 0.0273765 + 2 0.0606920 -0.0136659 -0.0476649 -0.0931031 0.0479238 0.1220153 + 3 -0.0179845 0.0280099 0.0019134 0.0180655 0.0065227 -0.0615951 + 7 8 9 10 11 12 + 1 -0.0837418 0.0085725 0.0469652 0.0301190 -0.0124099 -0.0793721 + 2 -0.0171657 -0.0099480 -0.0651679 0.0066533 0.0027268 0.0030176 + 3 -0.0160427 0.0802307 -0.0299912 -0.0888806 0.0811240 -0.0319256 + 13 14 15 16 17 + 1 0.0348270 -0.0341358 0.0004588 -0.0283811 0.0857004 + 2 0.0774457 0.0008935 -0.0106314 -0.0732904 0.0092693 + 3 -0.0188527 0.0769367 -0.0843783 0.0289141 0.0279336 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000934 -0.0000429 0.0000013 0.0001623 -0.0000408 -0.0000302 + 2 -0.0000712 -0.0000935 0.0000549 -0.0000116 0.0000128 -0.0000248 + 3 -0.0000099 0.0000219 0.0000112 -0.0000051 -0.0000125 0.0000191 + 7 8 9 10 11 12 + 1 0.0000385 0.0000061 -0.0000022 -0.0000126 -0.0000161 -0.0000170 + 2 -0.0000142 0.0001004 0.0000636 -0.0000021 -0.0000147 -0.0000152 + 3 -0.0000038 -0.0000253 -0.0000239 0.0000212 0.0000031 -0.0000181 + 13 14 15 16 17 + 1 0.0000134 -0.0000047 0.0000045 0.0000290 0.0000048 + 2 -0.0000261 0.0000284 -0.0000023 -0.0000006 0.0000163 + 3 0.0000022 -0.0000087 0.0000088 0.0000133 0.0000064 + Max gradient component = 1.623E-04 + RMS gradient = 3.978E-05 + Gradient time: CPU 122.30 s wall 122.27 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5038690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4810963470 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857228712 4.83E-06 + 2 -272.1857897866 7.35E-07 + 3 -272.1857897943 5.51E-07 + 4 -272.1857897981 9.26E-08 + 5 -272.1857897980 3.72E-08 + 6 -272.1857897985 2.40E-08 + 7 -272.1857897982 7.62E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 803.23 s wall 810.46 s + SCF energy in the final basis set = -272.1857897982 + Total energy in the final basis set = -272.1857897982 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.769 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.206 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680830 -0.028837 + 2 C -0.193598 0.649771 + 3 C -0.601645 -0.026639 + 4 C -0.048238 -0.067775 + 5 C -0.619085 0.004106 + 6 O -0.299247 0.368000 + 7 H 0.208351 0.041674 + 8 H 0.247405 0.012938 + 9 H 0.215335 0.002974 + 10 H 0.287846 -0.036760 + 11 H 0.196365 0.006742 + 12 H 0.197026 0.028582 + 13 H 0.226164 0.005731 + 14 H 0.230103 0.027266 + 15 H 0.227891 0.005100 + 16 H 0.195994 0.000962 + 17 H 0.210165 0.006166 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9550 Y -2.8580 Z 0.4039 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.5973 XY -3.9882 YY -43.8446 + XZ 1.1482 YZ 0.6601 ZZ -39.0440 + Octopole Moments (Debye-Ang^2) + XXX 1.6629 XXY -4.1291 XYY -6.1053 + YYY -2.9976 XXZ 0.8146 XYZ 1.2808 + YYZ -0.0413 XZZ 1.0528 YZZ 1.0522 + ZZZ -0.6216 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5659 XXXY -0.4775 XXYY -157.6013 + XYYY -4.3318 YYYY -354.3047 XXXZ 9.4891 + XXYZ 1.7274 XYYZ 1.6286 YYYZ -0.8937 + XXZZ -107.0318 XYZZ 0.4882 YYZZ -74.8573 + XZZZ -2.9710 YZZZ 0.7948 ZZZZ -90.8079 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553013 1.6679412 5.7424032 -1.3928155 -5.7465809 -5.9257593 + 2 6.6843923 0.4939641 -5.3006227 2.5643890 5.3866769 -13.5803696 + 3 -1.1525344 3.8252420 -1.0491539 -5.0832748 0.9417891 3.6176855 + 7 8 9 10 11 12 + 1 2.1286068 0.3099604 -0.4989243 -0.1500187 0.8711973 2.2058246 + 2 0.9375555 0.8186018 2.0815921 0.0017862 -0.4877327 -0.4476378 + 3 0.3332742 -2.1020415 0.7466780 2.4827905 -2.0842132 0.7117351 + 13 14 15 16 17 + 1 -0.0502739 0.3007476 -0.7174303 -0.0862696 -2.3139098 + 2 -2.2169159 0.0370612 0.6551215 2.1169891 0.2551492 + 3 0.4328599 -2.4511507 2.1091256 -0.7323398 -0.5464715 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553013 1.6679412 5.7424032 -1.3928155 -5.7465809 -5.9257593 + 2 6.6843923 0.4939641 -5.3006227 2.5643890 5.3866769 -13.5803696 + 3 -1.1525344 3.8252420 -1.0491539 -5.0832748 0.9417891 3.6176855 + 7 8 9 10 11 12 + 1 2.1286068 0.3099604 -0.4989243 -0.1500187 0.8711973 2.2058246 + 2 0.9375555 0.8186018 2.0815921 0.0017862 -0.4877327 -0.4476378 + 3 0.3332742 -2.1020415 0.7466780 2.4827905 -2.0842132 0.7117351 + 13 14 15 16 17 + 1 -0.0502739 0.3007476 -0.7174303 -0.0862696 -2.3139098 + 2 -2.2169159 0.0370612 0.6551215 2.1169891 0.2551492 + 3 0.4328599 -2.4511507 2.1091256 -0.7323398 -0.5464715 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4912180 -6.3986896 -8.5882231 4.2650408 9.5613299 12.0347027 + 2 -8.9270483 -2.0378019 6.9388534 -8.3934113 -7.2722141 28.5936163 + 3 0.9799581 -5.6989381 2.1991376 9.8013951 -1.3821718 -8.6264986 + 7 8 9 10 11 12 + 1 -6.3873761 -0.1854290 2.4790008 1.6125191 -2.0101115 -6.3751662 + 2 -2.2581149 -1.9170162 -5.7918450 0.3421253 1.0917895 1.0141840 + 3 -1.0068197 6.2042624 -2.0905355 -7.7949093 6.1953082 -2.1465552 + 13 14 15 16 17 + 1 1.1838654 -1.9982064 1.2304379 -0.7882800 6.8558033 + 2 6.5043625 0.1239443 -1.6737154 -6.1349462 -0.2027621 + 3 -1.3032295 7.1669378 -6.4231303 2.0680920 1.8576969 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784506 0.1144641 -0.2132816 0.0401022 0.1442966 -0.2045330 + 2 -0.3329064 0.0799628 0.2561745 0.7024967 -0.2209286 -0.9311859 + 3 0.0911768 -0.1150313 -0.0061366 -0.1993965 -0.0269405 0.4426709 + 7 8 9 10 11 12 + 1 0.4845586 -0.0519056 -0.2734391 -0.1604901 0.0654320 0.4532037 + 2 0.0960094 0.0492396 0.3715495 -0.0335107 -0.0063244 -0.0134520 + 3 0.0942751 -0.4616042 0.1755616 0.4729008 -0.4687250 0.1846710 + 13 14 15 16 17 + 1 -0.2052104 0.1991435 0.0024708 0.1718597 -0.4882208 + 2 -0.4409968 0.0058940 0.0524822 0.4208078 -0.0553117 + 3 0.1102428 -0.4434618 0.4804787 -0.1708524 -0.1598295 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9018381 4.6410985 3.0190110 -2.9180009 -3.9296121 -5.9318158 + 2 2.5147558 1.4774990 -1.8467165 5.2196090 2.0585576 -14.2041011 + 3 0.0993535 1.9606043 -1.1457156 -4.5367810 0.4607830 4.6277567 + 7 8 9 10 11 12 + 1 3.8579990 -0.0812064 -1.7535960 -1.3321414 1.0858757 3.7954944 + 2 1.2416951 1.0592620 3.4039166 -0.3170456 -0.6004720 -0.5561267 + 3 0.5953277 -3.7208002 1.1982870 4.9281178 -3.7234899 1.2820577 + 13 14 15 16 17 + 1 -0.9631944 1.5324478 -0.5159347 0.7311047 -4.1393676 + 2 -3.9239191 -0.1677648 0.9767396 3.6704391 -0.0063281 + 3 0.7789798 -4.3492702 3.9179148 -1.1938021 -1.1793233 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9018381 4.6410985 3.0190110 -2.9180009 -3.9296121 -5.9318158 + 2 2.5147558 1.4774990 -1.8467165 5.2196090 2.0585576 -14.2041011 + 3 0.0993535 1.9606043 -1.1457156 -4.5367810 0.4607830 4.6277567 + 7 8 9 10 11 12 + 1 3.8579990 -0.0812064 -1.7535960 -1.3321414 1.0858757 3.7954944 + 2 1.2416951 1.0592620 3.4039166 -0.3170456 -0.6004720 -0.5561267 + 3 0.5953277 -3.7208002 1.1982870 4.9281178 -3.7234899 1.2820577 + 13 14 15 16 17 + 1 -0.9631944 1.5324478 -0.5159347 0.7311047 -4.1393676 + 2 -3.9239191 -0.1677648 0.9767396 3.6704391 -0.0063281 + 3 0.7789798 -4.3492702 3.9179148 -1.1938021 -1.1793233 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124214 -0.0248606 0.0400938 0.0058326 -0.0294737 0.0273757 + 2 0.0609135 -0.0137151 -0.0476392 -0.0930963 0.0479206 0.1220160 + 3 -0.0179978 0.0280288 0.0018780 0.0180452 0.0065291 -0.0615935 + 7 8 9 10 11 12 + 1 -0.0837492 0.0085837 0.0469716 0.0301230 -0.0124104 -0.0793729 + 2 -0.0171584 -0.0101735 -0.0651557 0.0066601 0.0027253 0.0030168 + 3 -0.0160421 0.0802068 -0.0299307 -0.0888829 0.0811263 -0.0319264 + 13 14 15 16 17 + 1 0.0348275 -0.0341374 0.0004605 -0.0283856 0.0856999 + 2 0.0774423 0.0008946 -0.0106297 -0.0732903 0.0092688 + 3 -0.0188492 0.0769389 -0.0843801 0.0289159 0.0279337 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001078 -0.0000464 0.0000034 0.0001592 -0.0000401 -0.0000296 + 2 0.0001068 -0.0000911 0.0000494 -0.0000129 0.0000123 -0.0000243 + 3 -0.0000439 -0.0000943 0.0000094 -0.0000119 -0.0000110 0.0000211 + 7 8 9 10 11 12 + 1 0.0000390 0.0000031 0.0000130 -0.0000080 -0.0000169 -0.0000164 + 2 -0.0000133 -0.0000863 0.0000576 0.0000153 -0.0000143 -0.0000157 + 3 0.0000152 0.0000233 0.0000605 0.0000169 0.0000064 -0.0000177 + 13 14 15 16 17 + 1 0.0000142 -0.0000049 0.0000042 0.0000293 0.0000049 + 2 -0.0000268 0.0000294 -0.0000018 -0.0000004 0.0000161 + 3 0.0000037 -0.0000060 0.0000087 0.0000135 0.0000063 + Max gradient component = 1.592E-04 + RMS gradient = 4.398E-05 + Gradient time: CPU 121.91 s wall 121.91 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1916017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4786712678 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857101575 8.01E-06 + 2 -272.1857892809 1.35E-06 + 3 -272.1857892997 9.51E-07 + 4 -272.1857893092 4.20E-07 + 5 -272.1857893110 8.13E-08 + 6 -272.1857893109 2.72E-08 + 7 -272.1857893104 8.77E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 802.72 s wall 809.87 s + SCF energy in the final basis set = -272.1857893104 + Total energy in the final basis set = -272.1857893104 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.561 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.394 5.415 5.466 5.517 5.563 5.593 5.604 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.969 24.140 24.160 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.023 4.045 4.064 4.103 4.120 4.136 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.567 5.595 5.607 + 5.627 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.164 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679387 -0.028849 + 2 C -0.194558 0.649737 + 3 C -0.601572 -0.026632 + 4 C -0.048051 -0.067776 + 5 C -0.619177 0.004107 + 6 O -0.299247 0.367995 + 7 H 0.208419 0.041670 + 8 H 0.246756 0.012976 + 9 H 0.215296 0.002981 + 10 H 0.287800 -0.036756 + 11 H 0.196363 0.006744 + 12 H 0.197041 0.028578 + 13 H 0.226157 0.005731 + 14 H 0.230130 0.027270 + 15 H 0.227906 0.005100 + 16 H 0.195963 0.000960 + 17 H 0.210162 0.006164 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9550 Y -2.8576 Z 0.4032 + Tot 3.4858 + Quadrupole Moments (Debye-Ang) + XX -39.5978 XY -3.9886 YY -43.8464 + XZ 1.1491 YZ 0.6627 ZZ -39.0446 + Octopole Moments (Debye-Ang^2) + XXX 1.6653 XXY -4.1286 XYY -6.1033 + YYY -2.9934 XXZ 0.8112 XYZ 1.2777 + YYZ -0.0501 XZZ 1.0534 YZZ 1.0531 + ZZZ -0.6257 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5700 XXXY -0.4784 XXYY -157.6020 + XYYY -4.3367 YYYY -354.3061 XXXZ 9.4994 + XXYZ 1.7336 XYYZ 1.6387 YYYZ -0.8714 + XXZZ -107.0365 XYZZ 0.4872 YYZZ -74.8635 + XZZZ -2.9658 YZZZ 0.8010 ZZZZ -90.8252 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6549832 1.6679475 5.7424224 -1.3928646 -5.7465534 -5.9257848 + 2 6.6858251 0.4941615 -5.3006506 2.5644149 5.3867302 -13.5803655 + 3 -1.1548341 3.8253745 -1.0490389 -5.0831895 0.9418252 3.6177344 + 7 8 9 10 11 12 + 1 2.1285244 0.3103230 -0.4988724 -0.1500165 0.8712079 2.2058275 + 2 0.9375966 0.8169112 2.0815611 0.0018009 -0.4877607 -0.4476355 + 3 0.3332303 -2.1000639 0.7465633 2.4827906 -2.0841972 0.7117456 + 13 14 15 16 17 + 1 -0.0502739 0.3007159 -0.7174247 -0.0862525 -2.3139092 + 2 -2.2169188 0.0370485 0.6551275 2.1170006 0.2551532 + 3 0.4328682 -2.4511352 2.1091262 -0.7323316 -0.5464678 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6549832 1.6679475 5.7424224 -1.3928646 -5.7465534 -5.9257848 + 2 6.6858251 0.4941615 -5.3006506 2.5644149 5.3867302 -13.5803655 + 3 -1.1548341 3.8253745 -1.0490389 -5.0831895 0.9418252 3.6177344 + 7 8 9 10 11 12 + 1 2.1285244 0.3103230 -0.4988724 -0.1500165 0.8712079 2.2058275 + 2 0.9375966 0.8169112 2.0815611 0.0018009 -0.4877607 -0.4476355 + 3 0.3332303 -2.1000639 0.7465633 2.4827906 -2.0841972 0.7117456 + 13 14 15 16 17 + 1 -0.0502739 0.3007159 -0.7174247 -0.0862525 -2.3139092 + 2 -2.2169188 0.0370485 0.6551275 2.1170006 0.2551532 + 3 0.4328682 -2.4511352 2.1091262 -0.7323316 -0.5464678 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4886747 -6.3995524 -8.5880100 4.2645334 9.5616017 12.0347944 + 2 -8.9368271 -2.0356241 6.9382938 -8.3938717 -7.2721241 28.5936547 + 3 0.9864304 -5.7027139 2.2006467 9.8023799 -1.3825065 -8.6267104 + 7 8 9 10 11 12 + 1 -6.3873345 -0.1870967 2.4788202 1.6123130 -2.0100996 -6.3751329 + 2 -2.2583375 -1.9077616 -5.7922338 0.3420497 1.0918297 1.0141385 + 3 -1.0077128 6.2038258 -2.0934536 -7.7949732 6.1952232 -2.1465139 + 13 14 15 16 17 + 1 1.1838767 -1.9982135 1.2303314 -0.7880016 6.8558451 + 2 6.5045738 0.1237797 -1.6738195 -6.1349778 -0.2027429 + 3 -1.3033865 7.1668791 -6.4230280 2.0679284 1.8576851 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785505 0.1144843 -0.2132804 0.0401215 0.1442741 -0.2045379 + 2 -0.3320164 0.0797017 0.2561778 0.7025235 -0.2209443 -0.9311898 + 3 0.0905179 -0.1146674 -0.0062706 -0.1994802 -0.0269188 0.4426789 + 7 8 9 10 11 12 + 1 0.4845309 -0.0517759 -0.2734462 -0.1604671 0.0654296 0.4531980 + 2 0.0960141 0.0485400 0.3715903 -0.0335073 -0.0063211 -0.0134463 + 3 0.0943490 -0.4614278 0.1757876 0.4728881 -0.4687172 0.1846666 + 13 14 15 16 17 + 1 -0.2052114 0.1991444 0.0024790 0.1718339 -0.4882262 + 2 -0.4410126 0.0059051 0.0524885 0.4208107 -0.0553142 + 3 0.1102534 -0.4434553 0.4804695 -0.1708439 -0.1598298 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8996392 4.6419521 3.0187740 -2.9174592 -3.9298931 -5.9318776 + 2 2.5222905 1.4753493 -1.8461227 5.2200196 2.0584276 -14.2041392 + 3 0.0951913 1.9639710 -1.1472274 -4.5377802 0.4610630 4.6279125 + 7 8 9 10 11 12 + 1 3.8580681 -0.0799560 -1.7534709 -1.3319610 1.0858551 3.7954630 + 2 1.2418747 1.0523312 3.4043091 -0.3169926 -0.6004875 -0.5560888 + 3 0.5961843 -3.7219125 1.2010811 4.9281976 -3.7234286 1.2820093 + 13 14 15 16 17 + 1 -0.9632051 1.5324867 -0.5158407 0.7308309 -4.1394053 + 2 -3.9241141 -0.1675965 0.9768323 3.6704564 -0.0063493 + 3 0.7791197 -4.3492325 3.9178198 -1.1936537 -1.1793148 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8996392 4.6419521 3.0187740 -2.9174592 -3.9298931 -5.9318776 + 2 2.5222905 1.4753493 -1.8461227 5.2200196 2.0584276 -14.2041392 + 3 0.0951913 1.9639710 -1.1472274 -4.5377802 0.4610630 4.6279125 + 7 8 9 10 11 12 + 1 3.8580681 -0.0799560 -1.7534709 -1.3319610 1.0858551 3.7954630 + 2 1.2418747 1.0523312 3.4043091 -0.3169926 -0.6004875 -0.5560888 + 3 0.5961843 -3.7219125 1.2010811 4.9281976 -3.7234286 1.2820093 + 13 14 15 16 17 + 1 -0.9632051 1.5324867 -0.5158407 0.7308309 -4.1394053 + 2 -3.9241141 -0.1675965 0.9768323 3.6704564 -0.0063493 + 3 0.7791197 -4.3492325 3.9178198 -1.1936537 -1.1793148 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124583 -0.0248712 0.0400971 0.0058260 -0.0294692 0.0273763 + 2 0.0607595 -0.0136752 -0.0476469 -0.0931011 0.0479236 0.1220165 + 3 -0.0178773 0.0279787 0.0019017 0.0180598 0.0065256 -0.0615948 + 7 8 9 10 11 12 + 1 -0.0837512 0.0085565 0.0469710 0.0301200 -0.0124104 -0.0793723 + 2 -0.0171619 -0.0100379 -0.0651642 0.0066594 0.0027263 0.0030163 + 3 -0.0160586 0.0801742 -0.0299802 -0.0888834 0.0811248 -0.0319255 + 13 14 15 16 17 + 1 0.0348276 -0.0341371 0.0004590 -0.0283810 0.0857006 + 2 0.0774452 0.0008927 -0.0106311 -0.0732907 0.0092692 + 3 -0.0188513 0.0769376 -0.0843786 0.0289138 0.0279336 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001444 -0.0000397 0.0000030 0.0001571 -0.0000398 -0.0000298 + 2 0.0000317 -0.0000867 0.0000515 -0.0000148 0.0000131 -0.0000234 + 3 -0.0005718 -0.0000570 0.0000116 -0.0000103 -0.0000115 0.0000206 + 7 8 9 10 11 12 + 1 0.0000377 0.0000510 0.0000017 -0.0000116 -0.0000174 -0.0000167 + 2 -0.0000139 -0.0000171 0.0000625 0.0000101 -0.0000133 -0.0000157 + 3 -0.0000077 0.0005958 -0.0000018 0.0000196 0.0000049 -0.0000179 + 13 14 15 16 17 + 1 0.0000139 -0.0000036 0.0000040 0.0000297 0.0000050 + 2 -0.0000265 0.0000295 -0.0000022 -0.0000008 0.0000160 + 3 0.0000034 -0.0000063 0.0000089 0.0000129 0.0000064 + Max gradient component = 5.958E-04 + RMS gradient = 1.222E-04 + Gradient time: CPU 122.17 s wall 122.22 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1896017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4866178434 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1860165287 1.59E-05 + 2 -272.1857891856 2.67E-06 + 3 -272.1857892622 1.88E-06 + 4 -272.1857892982 8.22E-07 + 5 -272.1857893046 1.58E-07 + 6 -272.1857893050 4.49E-08 + 7 -272.1857893056 1.40E-08 + 8 -272.1857893046 3.50E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 914.19 s wall 921.07 s + SCF energy in the final basis set = -272.1857893046 + Total energy in the final basis set = -272.1857893046 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.508 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.288 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.410 1.417 1.431 1.441 1.468 + 1.475 1.482 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.797 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.037 4.056 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.280 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.620 + 5.636 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.526 1.545 1.552 1.562 + 1.580 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.821 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.983 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.597 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.569 5.596 5.608 + 5.628 5.643 5.660 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680876 -0.028815 + 2 C -0.193796 0.649747 + 3 C -0.601554 -0.026629 + 4 C -0.048165 -0.067763 + 5 C -0.619126 0.004104 + 6 O -0.299244 0.368009 + 7 H 0.208340 0.041685 + 8 H 0.247723 0.012891 + 9 H 0.215242 0.002978 + 10 H 0.287787 -0.036749 + 11 H 0.196359 0.006742 + 12 H 0.197022 0.028580 + 13 H 0.226166 0.005728 + 14 H 0.230086 0.027267 + 15 H 0.227901 0.005101 + 16 H 0.195973 0.000958 + 17 H 0.210162 0.006166 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9551 Y -2.8579 Z 0.4042 + Tot 3.4862 + Quadrupole Moments (Debye-Ang) + XX -39.5964 XY -3.9885 YY -43.8443 + XZ 1.1478 YZ 0.6609 ZZ -39.0437 + Octopole Moments (Debye-Ang^2) + XXX 1.6593 XXY -4.1311 XYY -6.1055 + YYY -3.0027 XXZ 0.8166 XYZ 1.2799 + YYZ -0.0427 XZZ 1.0520 YZZ 1.0512 + ZZZ -0.6174 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5580 XXXY -0.4699 XXYY -157.5963 + XYYY -4.3264 YYYY -354.2779 XXXZ 9.4816 + XXYZ 1.7243 XYYZ 1.6301 YYYZ -0.8978 + XXZZ -107.0265 XYZZ 0.4893 YYZZ -74.8530 + XZZZ -2.9758 YZZZ 0.7891 ZZZZ -90.7931 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6556530 1.6678451 5.7424517 -1.3929474 -5.7466543 -5.9258261 + 2 6.6854645 0.4936733 -5.3008031 2.5643462 5.3867105 -13.5804156 + 3 -1.1498641 3.8255974 -1.0491165 -5.0832914 0.9417726 3.6176866 + 7 8 9 10 11 12 + 1 2.1286741 0.3099088 -0.4989421 -0.1500264 0.8712081 2.2058367 + 2 0.9376140 0.8179696 2.0816689 0.0017777 -0.4877617 -0.4476512 + 3 0.3333006 -2.1050871 0.7466850 2.4828136 -2.0842283 0.7117404 + 13 14 15 16 17 + 1 -0.0502739 0.3007224 -0.7174390 -0.0862766 -2.3139142 + 2 -2.2169293 0.0370551 0.6551250 2.1170039 0.2551523 + 3 0.4328620 -2.4511727 2.1091276 -0.7323514 -0.5464744 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6556530 1.6678451 5.7424517 -1.3929474 -5.7466543 -5.9258261 + 2 6.6854645 0.4936733 -5.3008031 2.5643462 5.3867105 -13.5804156 + 3 -1.1498641 3.8255974 -1.0491165 -5.0832914 0.9417726 3.6176866 + 7 8 9 10 11 12 + 1 2.1286741 0.3099088 -0.4989421 -0.1500264 0.8712081 2.2058367 + 2 0.9376140 0.8179696 2.0816689 0.0017777 -0.4877617 -0.4476512 + 3 0.3333006 -2.1050871 0.7466850 2.4828136 -2.0842283 0.7117404 + 13 14 15 16 17 + 1 -0.0502739 0.3007224 -0.7174390 -0.0862766 -2.3139142 + 2 -2.2169293 0.0370551 0.6551250 2.1170039 0.2551523 + 3 0.4328620 -2.4511727 2.1091276 -0.7323514 -0.5464744 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4914127 -6.3998574 -8.5879868 4.2651243 9.5616325 12.0348505 + 2 -8.9314350 -2.0367721 6.9379679 -8.3934599 -7.2722578 28.5936295 + 3 0.9738357 -5.6974451 2.1999308 9.8018601 -1.3823437 -8.6265223 + 7 8 9 10 11 12 + 1 -6.3869662 -0.1849964 2.4786845 1.6124662 -2.0101019 -6.3751941 + 2 -2.2584258 -1.9119618 -5.7922257 0.3417370 1.0918859 1.0142963 + 3 -1.0059190 6.2077050 -2.0913484 -7.7947596 6.1952928 -2.1465765 + 13 14 15 16 17 + 1 1.1838300 -1.9980532 1.2304330 -0.7882481 6.8557959 + 2 6.5044284 0.1240468 -1.6737484 -6.1349453 -0.2027600 + 3 -1.3033187 7.1669163 -6.4231235 2.0681156 1.8577005 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784364 0.1145713 -0.2133035 0.0401030 0.1442840 -0.2045343 + 2 -0.3325892 0.0798768 0.2562934 0.7025108 -0.2209343 -0.9311815 + 3 0.0918398 -0.1151704 -0.0062100 -0.1994325 -0.0269254 0.4426753 + 7 8 9 10 11 12 + 1 0.4845367 -0.0519956 -0.2734273 -0.1604804 0.0654306 0.4532051 + 2 0.0960386 0.0487908 0.3715906 -0.0334818 -0.0063271 -0.0134598 + 3 0.0941868 -0.4619652 0.1755890 0.4728793 -0.4687254 0.1846730 + 13 14 15 16 17 + 1 -0.2052083 0.1991410 0.0024723 0.1718618 -0.4882200 + 2 -0.4410011 0.0058926 0.0524840 0.4208099 -0.0553126 + 3 0.1102493 -0.4434562 0.4804776 -0.1708547 -0.1598301 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9017231 4.6422697 3.0187427 -2.9179456 -3.9298311 -5.9318961 + 2 2.5177173 1.4768299 -1.8457481 5.2196912 2.0585730 -14.2040727 + 3 0.1028158 1.9589426 -1.1464850 -4.5371938 0.4609582 4.6277737 + 7 8 9 10 11 12 + 1 3.8575350 -0.0815587 -1.7532718 -1.3320904 1.0858574 3.7955083 + 2 1.2419218 1.0553166 3.4041843 -0.3166840 -0.6005386 -0.5562187 + 3 0.5944768 -3.7215176 1.1990545 4.9279652 -3.7234601 1.2820717 + 13 14 15 16 17 + 1 -0.9631610 1.5323199 -0.5159219 0.7310772 -4.1393568 + 2 -3.9239673 -0.1678615 0.9767676 3.6704214 -0.0063322 + 3 0.7790604 -4.3492338 3.9179067 -1.1938119 -1.1793234 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9017231 4.6422697 3.0187427 -2.9179456 -3.9298311 -5.9318961 + 2 2.5177173 1.4768299 -1.8457481 5.2196912 2.0585730 -14.2040727 + 3 0.1028158 1.9589426 -1.1464850 -4.5371938 0.4609582 4.6277737 + 7 8 9 10 11 12 + 1 3.8575350 -0.0815587 -1.7532718 -1.3320904 1.0858574 3.7955083 + 2 1.2419218 1.0553166 3.4041843 -0.3166840 -0.6005386 -0.5562187 + 3 0.5944768 -3.7215176 1.1990545 4.9279652 -3.7234601 1.2820717 + 13 14 15 16 17 + 1 -0.9631610 1.5323199 -0.5159219 0.7310772 -4.1393568 + 2 -3.9239673 -0.1678615 0.9767676 3.6704214 -0.0063322 + 3 0.7790604 -4.3492338 3.9179067 -1.1938119 -1.1793234 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124163 -0.0248781 0.0400975 0.0058299 -0.0294720 0.0273759 + 2 0.0608460 -0.0137058 -0.0476573 -0.0930983 0.0479207 0.1220149 + 3 -0.0181055 0.0280601 0.0018898 0.0180510 0.0065263 -0.0615939 + 7 8 9 10 11 12 + 1 -0.0837398 0.0085999 0.0469658 0.0301220 -0.0124099 -0.0793727 + 2 -0.0171623 -0.0100837 -0.0651594 0.0066541 0.0027258 0.0030181 + 3 -0.0160261 0.0802635 -0.0299416 -0.0888801 0.0811256 -0.0319265 + 13 14 15 16 17 + 1 0.0348269 -0.0341361 0.0004602 -0.0283858 0.0856996 + 2 0.0774428 0.0008954 -0.0106301 -0.0732900 0.0092690 + 3 -0.0188505 0.0769380 -0.0843799 0.0289163 0.0279336 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000566 -0.0000494 0.0000017 0.0001642 -0.0000410 -0.0000300 + 2 0.0000037 -0.0000979 0.0000529 -0.0000101 0.0000121 -0.0000255 + 3 0.0005216 -0.0000154 0.0000091 -0.0000067 -0.0000120 0.0000195 + 7 8 9 10 11 12 + 1 0.0000398 -0.0000421 0.0000091 -0.0000089 -0.0000157 -0.0000167 + 2 -0.0000136 0.0000315 0.0000587 0.0000031 -0.0000157 -0.0000153 + 3 0.0000190 -0.0006014 0.0000384 0.0000184 0.0000045 -0.0000179 + 13 14 15 16 17 + 1 0.0000137 -0.0000059 0.0000046 0.0000285 0.0000046 + 2 -0.0000264 0.0000283 -0.0000019 -0.0000002 0.0000164 + 3 0.0000025 -0.0000085 0.0000086 0.0000138 0.0000063 + Max gradient component = 6.014E-04 + RMS gradient = 1.170E-04 + Gradient time: CPU 122.46 s wall 122.56 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6786498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4816991814 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1855892767 8.27E-06 + 2 -272.1857895874 1.54E-06 + 3 -272.1857896060 1.40E-06 + 4 -272.1857896269 5.02E-07 + 5 -272.1857896291 1.01E-07 + 6 -272.1857896292 3.00E-08 + 7 -272.1857896284 8.80E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 803.73 s wall 806.77 s + SCF energy in the final basis set = -272.1857896284 + Total energy in the final basis set = -272.1857896284 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.512 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.592 5.604 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.969 24.140 24.160 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.919 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.587 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.151 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.627 5.642 5.659 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.164 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679771 -0.028823 + 2 C -0.194319 0.649732 + 3 C -0.601536 -0.026634 + 4 C -0.048043 -0.067766 + 5 C -0.619304 0.004099 + 6 O -0.299240 0.368008 + 7 H 0.208350 0.041665 + 8 H 0.247273 0.012936 + 9 H 0.215040 0.002981 + 10 H 0.287788 -0.036746 + 11 H 0.196362 0.006744 + 12 H 0.197032 0.028579 + 13 H 0.226165 0.005731 + 14 H 0.230110 0.027268 + 15 H 0.227964 0.005102 + 16 H 0.195974 0.000960 + 17 H 0.210154 0.006164 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9549 Y -2.8573 Z 0.4039 + Tot 3.4855 + Quadrupole Moments (Debye-Ang) + XX -39.5964 XY -3.9897 YY -43.8479 + XZ 1.1479 YZ 0.6611 ZZ -39.0448 + Octopole Moments (Debye-Ang^2) + XXX 1.6566 XXY -4.1291 XYY -6.0997 + YYY -2.9881 XXZ 0.8150 XYZ 1.2805 + YYZ -0.0444 XZZ 1.0527 YZZ 1.0538 + ZZZ -0.6210 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5428 XXXY -0.4657 XXYY -157.6047 + XYYY -4.3436 YYYY -354.3282 XXXZ 9.4895 + XXYZ 1.7262 XYYZ 1.6305 YYYZ -0.8903 + XXZZ -107.0308 XYZZ 0.4884 YYZZ -74.8623 + XZZZ -2.9706 YZZZ 0.7932 ZZZZ -90.8104 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6554928 1.6680561 5.7424668 -1.3928982 -5.7467013 -5.9257941 + 2 6.6871652 0.4939612 -5.3006956 2.5643096 5.3866274 -13.5804291 + 3 -1.1515095 3.8254847 -1.0490737 -5.0832605 0.9417799 3.6177080 + 7 8 9 10 11 12 + 1 2.1285195 0.3101546 -0.4991217 -0.1500031 0.8712118 2.2058331 + 2 0.9376542 0.8174571 2.0801851 0.0017867 -0.4877573 -0.4476370 + 3 0.3332823 -2.1025374 0.7457862 2.4828034 -2.0842110 0.7117430 + 13 14 15 16 17 + 1 -0.0502705 0.3007237 -0.7174454 -0.0863050 -2.3139190 + 2 -2.2169229 0.0370449 0.6551135 2.1169894 0.2551476 + 3 0.4328652 -2.4511588 2.1091351 -0.7323637 -0.5464732 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6554928 1.6680561 5.7424668 -1.3928982 -5.7467013 -5.9257941 + 2 6.6871652 0.4939612 -5.3006956 2.5643096 5.3866274 -13.5804291 + 3 -1.1515095 3.8254847 -1.0490737 -5.0832605 0.9417799 3.6177080 + 7 8 9 10 11 12 + 1 2.1285195 0.3101546 -0.4991217 -0.1500031 0.8712118 2.2058331 + 2 0.9376542 0.8174571 2.0801851 0.0017867 -0.4877573 -0.4476370 + 3 0.3332823 -2.1025374 0.7457862 2.4828034 -2.0842110 0.7117430 + 13 14 15 16 17 + 1 -0.0502705 0.3007237 -0.7174454 -0.0863050 -2.3139190 + 2 -2.2169229 0.0370449 0.6551135 2.1169894 0.2551476 + 3 0.4328652 -2.4511588 2.1091351 -0.7323637 -0.5464732 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4937818 -6.3999534 -8.5879982 4.2645578 9.5621458 12.0347786 + 2 -8.9400039 -2.0357047 6.9377162 -8.3940881 -7.2718021 28.5937016 + 3 0.9770411 -5.6997440 2.2002341 9.8017244 -1.3821129 -8.6267121 + 7 8 9 10 11 12 + 1 -6.3884551 -0.1860650 2.4839117 1.6125591 -2.0101454 -6.3751316 + 2 -2.2567790 -1.9100190 -5.7880013 0.3418827 1.0918482 1.0141604 + 3 -1.0059106 6.2057905 -2.0905736 -7.7947184 6.1952479 -2.1465410 + 13 14 15 16 17 + 1 1.1838878 -1.9981229 1.2301158 -0.7883259 6.8560230 + 2 6.5044593 0.1239762 -1.6738941 -6.1348652 -0.2025872 + 3 -1.3033439 7.1669558 -6.4228928 2.0677625 1.8577928 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0781985 0.1145186 -0.2133017 0.0401146 0.1442683 -0.2045344 + 2 -0.3316753 0.0796632 0.2562575 0.7025492 -0.2209525 -0.9311835 + 3 0.0914523 -0.1149353 -0.0062354 -0.1994258 -0.0269352 0.4426842 + 7 8 9 10 11 12 + 1 0.4846101 -0.0518817 -0.2737870 -0.1604872 0.0654327 0.4532003 + 2 0.0959081 0.0486580 0.3711780 -0.0334933 -0.0063255 -0.0134486 + 3 0.0942029 -0.4617163 0.1755081 0.4728761 -0.4687204 0.1846699 + 13 14 15 16 17 + 1 -0.2052121 0.1991447 0.0024923 0.1718595 -0.4882385 + 2 -0.4410042 0.0058964 0.0524964 0.4208014 -0.0553251 + 3 0.1102502 -0.4434618 0.4804505 -0.1708258 -0.1598383 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9037731 4.6422182 3.0187369 -2.9174372 -3.9302910 -5.9318558 + 2 2.5240299 1.4756522 -1.8455711 5.2203251 2.0582122 -14.2041289 + 3 0.1011467 1.9611237 -1.1468085 -4.5370967 0.4607254 4.6279361 + 7 8 9 10 11 12 + 1 3.8591045 -0.0807784 -1.7577891 -1.3322023 1.0858947 3.7954540 + 2 1.2403799 1.0539661 3.4015735 -0.3168249 -0.6005059 -0.5561074 + 3 0.5944835 -3.7217623 1.1991029 4.9279374 -3.7234368 1.2820364 + 13 14 15 16 17 + 1 -0.9632185 1.5323860 -0.5156141 0.7311826 -4.1395635 + 2 -3.9240029 -0.1677834 0.9769150 3.6703612 -0.0064907 + 3 0.7790824 -4.3492809 3.9176923 -1.1934716 -1.1794100 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9037731 4.6422182 3.0187369 -2.9174372 -3.9302910 -5.9318558 + 2 2.5240299 1.4756522 -1.8455711 5.2203251 2.0582122 -14.2041289 + 3 0.1011467 1.9611237 -1.1468085 -4.5370967 0.4607254 4.6279361 + 7 8 9 10 11 12 + 1 3.8591045 -0.0807784 -1.7577891 -1.3322023 1.0858947 3.7954540 + 2 1.2403799 1.0539661 3.4015735 -0.3168249 -0.6005059 -0.5561074 + 3 0.5944835 -3.7217623 1.1991029 4.9279374 -3.7234368 1.2820364 + 13 14 15 16 17 + 1 -0.9632185 1.5323860 -0.5156141 0.7311826 -4.1395635 + 2 -3.9240029 -0.1677834 0.9769150 3.6703612 -0.0064907 + 3 0.7790824 -4.3492809 3.9176923 -1.1934716 -1.1794100 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0123862 -0.0248741 0.0400987 0.0058248 -0.0294643 0.0273758 + 2 0.0606992 -0.0136803 -0.0476571 -0.0931076 0.0479269 0.1220155 + 3 -0.0180450 0.0280235 0.0018952 0.0180494 0.0065301 -0.0615958 + 7 8 9 10 11 12 + 1 -0.0837696 0.0085780 0.0470392 0.0301236 -0.0124107 -0.0793721 + 2 -0.0171356 -0.0100627 -0.0650859 0.0066568 0.0027261 0.0030165 + 3 -0.0160276 0.0802206 -0.0299272 -0.0888798 0.0811251 -0.0319259 + 13 14 15 16 17 + 1 0.0348279 -0.0341363 0.0004561 -0.0283859 0.0857028 + 2 0.0774434 0.0008948 -0.0106327 -0.0732887 0.0092714 + 3 -0.0188507 0.0769384 -0.0843759 0.0289107 0.0279352 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003283 -0.0000347 0.0000024 0.0001618 -0.0000425 -0.0000299 + 2 0.0002151 -0.0001085 0.0000498 -0.0000118 0.0000120 -0.0000243 + 3 0.0000856 -0.0000474 0.0000117 -0.0000091 -0.0000126 0.0000204 + 7 8 9 10 11 12 + 1 0.0000094 0.0000075 0.0002531 -0.0000100 -0.0000168 -0.0000163 + 2 0.0000276 -0.0000005 -0.0001507 0.0000079 -0.0000144 -0.0000161 + 3 0.0000305 -0.0000048 -0.0001037 0.0000187 0.0000047 -0.0000177 + 13 14 15 16 17 + 1 0.0000146 -0.0000048 0.0000046 0.0000253 0.0000048 + 2 -0.0000272 0.0000289 -0.0000019 -0.0000018 0.0000161 + 3 0.0000031 -0.0000072 0.0000093 0.0000121 0.0000066 + Max gradient component = 3.283E-04 + RMS gradient = 7.846E-05 + Gradient time: CPU 122.94 s wall 122.79 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6806498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4835847755 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1859673954 9.59E-06 + 2 -272.1857895982 1.73E-06 + 3 -272.1857896274 1.36E-06 + 4 -272.1857896461 5.56E-07 + 5 -272.1857896490 1.18E-07 + 6 -272.1857896494 3.91E-08 + 7 -272.1857896501 7.96E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 803.53 s wall 812.70 s + SCF energy in the final basis set = -272.1857896501 + Total energy in the final basis set = -272.1857896501 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.508 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.037 4.056 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.620 + 5.636 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.596 5.608 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680490 -0.028839 + 2 C -0.194037 0.649749 + 3 C -0.601589 -0.026626 + 4 C -0.048173 -0.067773 + 5 C -0.618998 0.004111 + 6 O -0.299250 0.367998 + 7 H 0.208408 0.041689 + 8 H 0.247205 0.012930 + 9 H 0.215498 0.002978 + 10 H 0.287798 -0.036759 + 11 H 0.196360 0.006742 + 12 H 0.197030 0.028578 + 13 H 0.226157 0.005728 + 14 H 0.230106 0.027269 + 15 H 0.227843 0.005099 + 16 H 0.195962 0.000958 + 17 H 0.210170 0.006167 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9552 Y -2.8582 Z 0.4035 + Tot 3.4864 + Quadrupole Moments (Debye-Ang) + XX -39.5978 XY -3.9873 YY -43.8428 + XZ 1.1491 YZ 0.6625 ZZ -39.0435 + Octopole Moments (Debye-Ang^2) + XXX 1.6679 XXY -4.1307 XYY -6.1092 + YYY -3.0081 XXZ 0.8128 XYZ 1.2772 + YYZ -0.0484 XZZ 1.0527 YZZ 1.0505 + ZZZ -0.6221 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5854 XXXY -0.4826 XXYY -157.5937 + XYYY -4.3195 YYYY -354.2558 XXXZ 9.4916 + XXYZ 1.7316 XYYZ 1.6383 YYYZ -0.8789 + XXZZ -107.0322 XYZZ 0.4881 YYZZ -74.8542 + XZZZ -2.9710 YZZZ 0.7969 ZZZZ -90.8078 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6551393 1.6677365 5.7424073 -1.3929137 -5.7465065 -5.9258168 + 2 6.6841240 0.4938741 -5.3007581 2.5644515 5.3868132 -13.5803521 + 3 -1.1531960 3.8254873 -1.0490816 -5.0832204 0.9418180 3.6177130 + 7 8 9 10 11 12 + 1 2.1286790 0.3100784 -0.4986897 -0.1500397 0.8712042 2.2058311 + 2 0.9375564 0.8174229 2.0830459 0.0017920 -0.4877651 -0.4476497 + 3 0.3332486 -2.1026071 0.7474628 2.4828007 -2.0842145 0.7117430 + 13 14 15 16 17 + 1 -0.0502772 0.3007146 -0.7174183 -0.0862241 -2.3139043 + 2 -2.2169253 0.0370586 0.6551390 2.1170150 0.2551578 + 3 0.4328651 -2.4511492 2.1091186 -0.7323193 -0.5464689 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6551393 1.6677365 5.7424073 -1.3929137 -5.7465065 -5.9258168 + 2 6.6841240 0.4938741 -5.3007581 2.5644515 5.3868132 -13.5803521 + 3 -1.1531960 3.8254873 -1.0490816 -5.0832204 0.9418180 3.6177130 + 7 8 9 10 11 12 + 1 2.1286790 0.3100784 -0.4986897 -0.1500397 0.8712042 2.2058311 + 2 0.9375564 0.8174229 2.0830459 0.0017920 -0.4877651 -0.4476497 + 3 0.3332486 -2.1026071 0.7474628 2.4828007 -2.0842145 0.7117430 + 13 14 15 16 17 + 1 -0.0502772 0.3007146 -0.7174183 -0.0862241 -2.3139043 + 2 -2.2169253 0.0370586 0.6551390 2.1170150 0.2551578 + 3 0.4328651 -2.4511492 2.1091186 -0.7323193 -0.5464689 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4862824 -6.3994691 -8.5879980 4.2651076 9.5610842 12.0348653 + 2 -8.9282672 -2.0366975 6.9385517 -8.3932252 -7.2725866 28.5935737 + 3 0.9832177 -5.7004180 2.2003459 9.8025171 -1.3827396 -8.6265198 + 7 8 9 10 11 12 + 1 -6.3858455 -0.1860305 2.4735797 1.6122208 -2.0100552 -6.3751953 + 2 -2.2599847 -1.9096990 -5.7964574 0.3419039 1.0918672 1.0142744 + 3 -1.0077217 6.2057481 -2.0942292 -7.7950152 6.1952687 -2.1465494 + 13 14 15 16 17 + 1 1.1838195 -1.9981419 1.2306485 -0.7879244 6.8556169 + 2 6.5045431 0.1238483 -1.6736725 -6.1350567 -0.2029156 + 3 -1.3033616 7.1668398 -6.4232579 2.0682814 1.8575936 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0787905 0.1145377 -0.2132820 0.0401093 0.1442900 -0.2045377 + 2 -0.3329290 0.0799157 0.2562131 0.7024838 -0.2209256 -0.9311871 + 3 0.0909072 -0.1149024 -0.0062453 -0.1994871 -0.0269088 0.4426699 + 7 8 9 10 11 12 + 1 0.4844575 -0.0518896 -0.2730849 -0.1604603 0.0654274 0.4532028 + 2 0.0961446 0.0486724 0.3720025 -0.0334958 -0.0063226 -0.0134574 + 3 0.0943329 -0.4616785 0.1758684 0.4728914 -0.4687223 0.1846696 + 13 14 15 16 17 + 1 -0.2052077 0.1991406 0.0024590 0.1718362 -0.4882076 + 2 -0.4410094 0.0059015 0.0524760 0.4208190 -0.0553017 + 3 0.1102525 -0.4434496 0.4804965 -0.1708729 -0.1598216 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8975718 4.6420155 3.0187791 -2.9179746 -3.9294291 -5.9319172 + 2 2.5159858 1.4765323 -1.8463053 5.2193688 2.0587948 -14.2040751 + 3 0.0968693 1.9617928 -1.1469064 -4.5378787 0.4612977 4.6277495 + 7 8 9 10 11 12 + 1 3.8564986 -0.0807349 -1.7489448 -1.3318497 1.0858169 3.7955173 + 2 1.2434171 1.0536771 3.4069193 -0.3168515 -0.6005199 -0.5562001 + 3 0.5961781 -3.7216770 1.2010334 4.9282261 -3.7234524 1.2820447 + 13 14 15 16 17 + 1 -0.9631482 1.5324190 -0.5161483 0.7307261 -4.1391975 + 2 -3.9240786 -0.1676728 0.9766838 3.6705155 -0.0061910 + 3 0.7790980 -4.3491857 3.9180335 -1.1939939 -1.1792290 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8975718 4.6420155 3.0187791 -2.9179746 -3.9294291 -5.9319172 + 2 2.5159858 1.4765323 -1.8463053 5.2193688 2.0587948 -14.2040751 + 3 0.0968693 1.9617928 -1.1469064 -4.5378787 0.4612977 4.6277495 + 7 8 9 10 11 12 + 1 3.8564986 -0.0807349 -1.7489448 -1.3318497 1.0858169 3.7955173 + 2 1.2434171 1.0536771 3.4069193 -0.3168515 -0.6005199 -0.5562001 + 3 0.5961781 -3.7216770 1.2010334 4.9282261 -3.7234524 1.2820447 + 13 14 15 16 17 + 1 -0.9631482 1.5324190 -0.5161483 0.7307261 -4.1391975 + 2 -3.9240786 -0.1676728 0.9766838 3.6705155 -0.0061910 + 3 0.7790980 -4.3491857 3.9180335 -1.1939939 -1.1792290 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124889 -0.0248753 0.0400959 0.0058312 -0.0294769 0.0273764 + 2 0.0609062 -0.0137007 -0.0476469 -0.0930916 0.0479173 0.1220158 + 3 -0.0179377 0.0280152 0.0018963 0.0180613 0.0065217 -0.0615928 + 7 8 9 10 11 12 + 1 -0.0837214 0.0085784 0.0468974 0.0301184 -0.0124095 -0.0793729 + 2 -0.0171886 -0.0100588 -0.0652376 0.0066566 0.0027259 0.0030180 + 3 -0.0160571 0.0802170 -0.0299946 -0.0888837 0.0811253 -0.0319261 + 13 14 15 16 17 + 1 0.0348267 -0.0341368 0.0004632 -0.0283808 0.0856974 + 2 0.0774446 0.0008933 -0.0106284 -0.0732919 0.0092668 + 3 -0.0188511 0.0769373 -0.0843826 0.0289194 0.0279321 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001272 -0.0000547 0.0000023 0.0001598 -0.0000384 -0.0000299 + 2 -0.0001802 -0.0000762 0.0000545 -0.0000127 0.0000131 -0.0000248 + 3 -0.0001394 -0.0000251 0.0000090 -0.0000078 -0.0000109 0.0000198 + 7 8 9 10 11 12 + 1 0.0000681 0.0000017 -0.0002424 -0.0000106 -0.0000162 -0.0000171 + 2 -0.0000552 0.0000147 0.0002727 0.0000053 -0.0000145 -0.0000148 + 3 -0.0000192 0.0000026 0.0001407 0.0000193 0.0000047 -0.0000181 + 13 14 15 16 17 + 1 0.0000130 -0.0000047 0.0000041 0.0000329 0.0000049 + 2 -0.0000257 0.0000289 -0.0000022 0.0000008 0.0000163 + 3 0.0000028 -0.0000074 0.0000082 0.0000147 0.0000062 + Max gradient component = 2.727E-04 + RMS gradient = 7.363E-05 + Gradient time: CPU 121.62 s wall 121.63 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2573877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4865770365 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858078023 3.75E-06 + 2 -272.1857893937 4.80E-07 + 3 -272.1857893974 3.29E-07 + 4 -272.1857893986 1.09E-07 + 5 -272.1857893989 6.65E-08 + 6 -272.1857893983 1.40E-08 + 7 -272.1857893978 2.89E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 804.38 s wall 808.70 s + SCF energy in the final basis set = -272.1857893978 + Total energy in the final basis set = -272.1857893978 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.508 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.410 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.414 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.056 4.083 4.120 4.127 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.511 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.163 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.620 + 5.636 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.394 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.877 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.738 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.346 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.496 4.520 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.596 5.608 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680277 -0.028832 + 2 C -0.194171 0.649724 + 3 C -0.601604 -0.026626 + 4 C -0.048010 -0.067760 + 5 C -0.619267 0.004103 + 6 O -0.299241 0.368003 + 7 H 0.208355 0.041678 + 8 H 0.247196 0.012937 + 9 H 0.215497 0.002976 + 10 H 0.287792 -0.036748 + 11 H 0.196361 0.006743 + 12 H 0.197026 0.028578 + 13 H 0.226162 0.005730 + 14 H 0.230110 0.027268 + 15 H 0.227922 0.005101 + 16 H 0.195985 0.000959 + 17 H 0.210163 0.006167 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9548 Y -2.8580 Z 0.4036 + Tot 3.4860 + Quadrupole Moments (Debye-Ang) + XX -39.5965 XY -3.9883 YY -43.8460 + XZ 1.1484 YZ 0.6620 ZZ -39.0433 + Octopole Moments (Debye-Ang^2) + XXX 1.6613 XXY -4.1330 XYY -6.1036 + YYY -3.0002 XXZ 0.8142 XYZ 1.2788 + YYZ -0.0463 XZZ 1.0520 YZZ 1.0492 + ZZZ -0.6222 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5577 XXXY -0.4674 XXYY -157.5929 + XYYY -4.3284 YYYY -354.2745 XXXZ 9.4897 + XXYZ 1.7292 XYYZ 1.6345 YYYZ -0.8847 + XXZZ -107.0302 XYZZ 0.4905 YYZZ -74.8504 + XZZZ -2.9706 YZZZ 0.7977 ZZZZ -90.8075 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6568397 1.6679399 5.7424683 -1.3929770 -5.7466968 -5.9258439 + 2 6.6848320 0.4935942 -5.3007938 2.5643270 5.3867451 -13.5804330 + 3 -1.1535151 3.8255006 -1.0490911 -5.0832709 0.9417887 3.6177057 + 7 8 9 10 11 12 + 1 2.1286481 0.3101336 -0.5003393 -0.1500241 0.8712119 2.2058385 + 2 0.9376371 0.8174628 2.0828552 0.0017636 -0.4877677 -0.4476492 + 3 0.3332591 -2.1026261 0.7478855 2.4828242 -2.0842181 0.7117431 + 13 14 15 16 17 + 1 -0.0502727 0.3007123 -0.7174446 -0.0862773 -2.3139168 + 2 -2.2169309 0.0370460 0.6551311 2.1170249 0.2551555 + 3 0.4328647 -2.4511636 2.1091311 -0.7323458 -0.5464720 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6568397 1.6679399 5.7424683 -1.3929770 -5.7466968 -5.9258439 + 2 6.6848320 0.4935942 -5.3007938 2.5643270 5.3867451 -13.5804330 + 3 -1.1535151 3.8255006 -1.0490911 -5.0832709 0.9417887 3.6177057 + 7 8 9 10 11 12 + 1 2.1286481 0.3101336 -0.5003393 -0.1500241 0.8712119 2.2058385 + 2 0.9376371 0.8174628 2.0828552 0.0017636 -0.4877677 -0.4476492 + 3 0.3332591 -2.1026261 0.7478855 2.4828242 -2.0842181 0.7117431 + 13 14 15 16 17 + 1 -0.0502727 0.3007123 -0.7174446 -0.0862773 -2.3139168 + 2 -2.2169309 0.0370460 0.6551311 2.1170249 0.2551555 + 3 0.4328647 -2.4511636 2.1091311 -0.7323458 -0.5464720 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4956452 -6.3987592 -8.5881926 4.2647600 9.5624201 12.0348380 + 2 -8.9331867 -2.0374696 6.9378102 -8.3943237 -7.2718330 28.5937182 + 3 0.9834071 -5.7004725 2.2002344 9.8017695 -1.3822575 -8.6266686 + 7 8 9 10 11 12 + 1 -6.3870708 -0.1861239 2.4829613 1.6124499 -2.0101284 -6.3751710 + 2 -2.2584912 -1.9100947 -5.7912441 0.3419578 1.0919327 1.0142840 + 3 -1.0068138 6.2056299 -2.0949924 -7.7948449 6.1952567 -2.1465324 + 13 14 15 16 17 + 1 1.1839108 -1.9981308 1.2302792 -0.7882020 6.8558046 + 2 6.5043924 0.1240131 -1.6738057 -6.1348980 -0.2027618 + 3 -1.3033589 7.1669912 -6.4229659 2.0679204 1.8576975 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0780051 0.1144614 -0.2132827 0.0401406 0.1442225 -0.2045316 + 2 -0.3324998 0.0799302 0.2562681 0.7025792 -0.2209706 -0.9311833 + 3 0.0908687 -0.1148988 -0.0062352 -0.1994241 -0.0269287 0.4426803 + 7 8 9 10 11 12 + 1 0.4845366 -0.0518946 -0.2738503 -0.1604769 0.0654304 0.4531987 + 2 0.0960529 0.0486968 0.3715372 -0.0334960 -0.0063281 -0.0134589 + 3 0.0942819 -0.4616784 0.1759267 0.4728782 -0.4687145 0.1846675 + 13 14 15 16 17 + 1 -0.2052127 0.1991419 0.0024850 0.1718596 -0.4882229 + 2 -0.4409940 0.0058903 0.0524870 0.4208018 -0.0553128 + 3 0.1102508 -0.4434643 0.4804607 -0.1708402 -0.1598305 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9045572 4.6412051 3.0189076 -2.9175846 -3.9305234 -5.9318686 + 2 2.5196996 1.4775324 -1.8455814 5.2205147 2.0581430 -14.2041418 + 3 0.0970027 1.9617935 -1.1467867 -4.5371332 0.4608587 4.6278981 + 7 8 9 10 11 12 + 1 3.8576616 -0.0806918 -1.7560216 -1.3320814 1.0858796 3.7954896 + 2 1.2419589 1.0540094 3.4024355 -0.3168736 -0.6005777 -0.5562094 + 3 0.5953260 -3.7215392 1.2013614 4.9280425 -3.7234440 1.2820299 + 13 14 15 16 17 + 1 -0.9632377 1.5324081 -0.5157738 0.7310336 -4.1393596 + 2 -3.9239382 -0.1678158 0.9768161 3.6703611 -0.0063329 + 3 0.7790965 -4.3493093 3.9177605 -1.1936352 -1.1793222 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9045572 4.6412051 3.0189076 -2.9175846 -3.9305234 -5.9318686 + 2 2.5196996 1.4775324 -1.8455814 5.2205147 2.0581430 -14.2041418 + 3 0.0970027 1.9617935 -1.1467867 -4.5371332 0.4608587 4.6278981 + 7 8 9 10 11 12 + 1 3.8576616 -0.0806918 -1.7560216 -1.3320814 1.0858796 3.7954896 + 2 1.2419589 1.0540094 3.4024355 -0.3168736 -0.6005777 -0.5562094 + 3 0.5953260 -3.7215392 1.2013614 4.9280425 -3.7234440 1.2820299 + 13 14 15 16 17 + 1 -0.9632377 1.5324081 -0.5157738 0.7310336 -4.1393596 + 2 -3.9239382 -0.1678158 0.9768161 3.6703611 -0.0063329 + 3 0.7790965 -4.3493093 3.9177605 -1.1936352 -1.1793222 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0123460 -0.0248599 0.0400954 0.0058246 -0.0294623 0.0273751 + 2 0.0608245 -0.0137180 -0.0476583 -0.0931107 0.0479277 0.1220157 + 3 -0.0179368 0.0280145 0.0018948 0.0180498 0.0065279 -0.0615952 + 7 8 9 10 11 12 + 1 -0.0837422 0.0085775 0.0470430 0.0301214 -0.0124104 -0.0793723 + 2 -0.0171636 -0.0100642 -0.0651419 0.0066572 0.0027270 0.0030180 + 3 -0.0160424 0.0802146 -0.0300030 -0.0888807 0.0811248 -0.0319257 + 13 14 15 16 17 + 1 0.0348282 -0.0341367 0.0004580 -0.0283853 0.0856997 + 2 0.0774420 0.0008954 -0.0106308 -0.0732892 0.0092691 + 3 -0.0188510 0.0769388 -0.0843774 0.0289133 0.0279337 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000926 -0.0000126 -0.0000039 0.0001636 -0.0000398 -0.0000310 + 2 -0.0003303 -0.0001308 0.0000448 -0.0000134 0.0000121 -0.0000242 + 3 -0.0001733 -0.0000627 0.0000163 -0.0000089 -0.0000109 0.0000204 + 7 8 9 10 11 12 + 1 0.0000332 0.0000009 -0.0002069 -0.0000110 -0.0000169 -0.0000164 + 2 -0.0000059 0.0000100 0.0004418 0.0000091 -0.0000139 -0.0000153 + 3 0.0000108 0.0000008 0.0001782 0.0000193 0.0000049 -0.0000177 + 13 14 15 16 17 + 1 0.0000160 -0.0000052 0.0000038 0.0000286 0.0000051 + 2 -0.0000287 0.0000290 -0.0000023 0.0000007 0.0000171 + 3 0.0000021 -0.0000072 0.0000090 0.0000126 0.0000064 + Max gradient component = 4.418E-04 + RMS gradient = 9.686E-05 + Gradient time: CPU 122.20 s wall 122.52 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2593877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4787096725 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1855763745 1.25E-05 + 2 -272.1857895583 2.00E-06 + 3 -272.1857896057 1.36E-06 + 4 -272.1857896262 5.28E-07 + 5 -272.1857896286 1.66E-07 + 6 -272.1857896284 4.93E-08 + 7 -272.1857896287 9.29E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 802.15 s wall 812.53 s + SCF energy in the final basis set = -272.1857896287 + Total energy in the final basis set = -272.1857896287 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.725 3.751 3.770 3.796 3.823 3.848 + 3.875 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.561 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.604 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.969 24.140 24.160 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.587 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.023 4.045 4.064 4.103 4.120 4.136 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.206 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.606 + 5.627 5.642 5.659 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.164 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679985 -0.028832 + 2 C -0.194183 0.649758 + 3 C -0.601522 -0.026634 + 4 C -0.048207 -0.067779 + 5 C -0.619035 0.004108 + 6 O -0.299250 0.368002 + 7 H 0.208404 0.041677 + 8 H 0.247283 0.012930 + 9 H 0.215041 0.002983 + 10 H 0.287794 -0.036756 + 11 H 0.196361 0.006743 + 12 H 0.197036 0.028579 + 13 H 0.226160 0.005729 + 14 H 0.230106 0.027269 + 15 H 0.227885 0.005101 + 16 H 0.195951 0.000959 + 17 H 0.210161 0.006163 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9553 Y -2.8575 Z 0.4038 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5977 XY -3.9887 YY -43.8447 + XZ 1.1485 YZ 0.6616 ZZ -39.0451 + Octopole Moments (Debye-Ang^2) + XXX 1.6633 XXY -4.1267 XYY -6.1052 + YYY -2.9960 XXZ 0.8136 XYZ 1.2789 + YYZ -0.0465 XZZ 1.0534 YZZ 1.0551 + ZZZ -0.6209 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5704 XXXY -0.4809 XXYY -157.6054 + XYYY -4.3347 YYYY -354.3095 XXXZ 9.4914 + XXYZ 1.7287 XYYZ 1.6343 YYYZ -0.8845 + XXZZ -107.0328 XYZZ 0.4859 YYZZ -74.8661 + XZZZ -2.9710 YZZZ 0.7924 ZZZZ -90.8107 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6537986 1.6678528 5.7424058 -1.3928351 -5.7465110 -5.9257670 + 2 6.6864590 0.4942404 -5.3006599 2.5644341 5.3866957 -13.5803482 + 3 -1.1511923 3.8254713 -1.0490642 -5.0832100 0.9418092 3.6177153 + 7 8 9 10 11 12 + 1 2.1285503 0.3100995 -0.4974784 -0.1500188 0.8712041 2.2058257 + 2 0.9375736 0.8174173 2.0803743 0.0018150 -0.4877548 -0.4476376 + 3 0.3332718 -2.1025184 0.7453652 2.4827800 -2.0842074 0.7117429 + 13 14 15 16 17 + 1 -0.0502751 0.3007260 -0.7174191 -0.0862518 -2.3139066 + 2 -2.2169173 0.0370576 0.6551213 2.1169795 0.2551499 + 3 0.4328655 -2.4511443 2.1091227 -0.7323372 -0.5464702 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6537986 1.6678528 5.7424058 -1.3928351 -5.7465110 -5.9257670 + 2 6.6864590 0.4942404 -5.3006599 2.5644341 5.3866957 -13.5803482 + 3 -1.1511923 3.8254713 -1.0490642 -5.0832100 0.9418092 3.6177153 + 7 8 9 10 11 12 + 1 2.1285503 0.3100995 -0.4974784 -0.1500188 0.8712041 2.2058257 + 2 0.9375736 0.8174173 2.0803743 0.0018150 -0.4877548 -0.4476376 + 3 0.3332718 -2.1025184 0.7453652 2.4827800 -2.0842074 0.7117429 + 13 14 15 16 17 + 1 -0.0502751 0.3007260 -0.7174191 -0.0862518 -2.3139066 + 2 -2.2169173 0.0370576 0.6551213 2.1169795 0.2551499 + 3 0.4328655 -2.4511443 2.1091227 -0.7323372 -0.5464702 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4844370 -6.4006575 -8.5878050 4.2649015 9.5608127 12.0348058 + 2 -8.9350892 -2.0349336 6.9384541 -8.3930011 -7.2725484 28.5935598 + 3 0.9768593 -5.6996864 2.2003417 9.8024667 -1.3825915 -8.6265620 + 7 8 9 10 11 12 + 1 -6.3872301 -0.1859720 2.4745471 1.6123300 -2.0100728 -6.3751565 + 2 -2.2582710 -1.9096240 -5.7932041 0.3418295 1.0917827 1.0141510 + 3 -1.0068195 6.2059060 -2.0898133 -7.7948874 6.1952599 -2.1465578 + 13 14 15 16 17 + 1 1.1837960 -1.9981360 1.2304849 -0.7880472 6.8558361 + 2 6.5046095 0.1238122 -1.6737621 -6.1350246 -0.2027407 + 3 -1.3033462 7.1668034 -6.4231852 2.0681238 1.8576884 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0789820 0.1145945 -0.2133012 0.0400837 0.1443355 -0.2045405 + 2 -0.3321037 0.0796484 0.2562029 0.7024546 -0.2209080 -0.9311874 + 3 0.0914902 -0.1149389 -0.0062453 -0.1994885 -0.0269156 0.4426737 + 7 8 9 10 11 12 + 1 0.4845309 -0.0518768 -0.2730232 -0.1604706 0.0654298 0.4532045 + 2 0.0959998 0.0486337 0.3716421 -0.0334931 -0.0063200 -0.0134472 + 3 0.0942541 -0.4617162 0.1754500 0.4728892 -0.4687281 0.1846721 + 13 14 15 16 17 + 1 -0.2052071 0.1991435 0.0024663 0.1718361 -0.4882233 + 2 -0.4410196 0.0059075 0.0524855 0.4208186 -0.0553140 + 3 0.1102519 -0.4434471 0.4804864 -0.1708585 -0.1598293 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8967991 4.6430231 3.0186097 -2.9178235 -3.9291995 -5.9319043 + 2 2.5203180 1.4746539 -1.8462917 5.2191899 2.0588570 -14.2040647 + 3 0.1010078 1.9611199 -1.1469245 -4.5378372 0.4611612 4.6277862 + 7 8 9 10 11 12 + 1 3.8579419 -0.0808212 -1.7507229 -1.3319707 1.0858326 3.7954820 + 2 1.2418367 1.0536344 3.4060496 -0.3168035 -0.6004482 -0.5560984 + 3 0.5953364 -3.7218975 1.1987763 4.9281198 -3.7234453 1.2820510 + 13 14 15 16 17 + 1 -0.9631285 1.5323986 -0.5159885 0.7308741 -4.1394022 + 2 -3.9241430 -0.1676412 0.9767838 3.6705163 -0.0063491 + 3 0.7790835 -4.3491564 3.9179657 -1.1938307 -1.1793162 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8967991 4.6430231 3.0186097 -2.9178235 -3.9291995 -5.9319043 + 2 2.5203180 1.4746539 -1.8462917 5.2191899 2.0588570 -14.2040647 + 3 0.1010078 1.9611199 -1.1469245 -4.5378372 0.4611612 4.6277862 + 7 8 9 10 11 12 + 1 3.8579419 -0.0808212 -1.7507229 -1.3319707 1.0858326 3.7954820 + 2 1.2418367 1.0536344 3.4060496 -0.3168035 -0.6004482 -0.5560984 + 3 0.5953364 -3.7218975 1.1987763 4.9281198 -3.7234453 1.2820510 + 13 14 15 16 17 + 1 -0.9631285 1.5323986 -0.5159885 0.7308741 -4.1394022 + 2 -3.9241430 -0.1676412 0.9767838 3.6705163 -0.0063491 + 3 0.7790835 -4.3491564 3.9179657 -1.1938307 -1.1793162 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0125288 -0.0248894 0.0400992 0.0058314 -0.0294789 0.0273771 + 2 0.0607807 -0.0136631 -0.0476458 -0.0930887 0.0479167 0.1220156 + 3 -0.0180458 0.0280243 0.0018967 0.0180609 0.0065239 -0.0615934 + 7 8 9 10 11 12 + 1 -0.0837488 0.0085788 0.0468938 0.0301206 -0.0124098 -0.0793728 + 2 -0.0171605 -0.0100573 -0.0651814 0.0066562 0.0027251 0.0030164 + 3 -0.0160424 0.0802230 -0.0299188 -0.0888828 0.0811256 -0.0319263 + 13 14 15 16 17 + 1 0.0348263 -0.0341365 0.0004613 -0.0283815 0.0857005 + 2 0.0774460 0.0008927 -0.0106303 -0.0732915 0.0092691 + 3 -0.0188508 0.0769369 -0.0843811 0.0289167 0.0279336 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002926 -0.0000766 0.0000085 0.0001579 -0.0000411 -0.0000289 + 2 0.0003647 -0.0000539 0.0000596 -0.0000112 0.0000130 -0.0000248 + 3 0.0001190 -0.0000098 0.0000044 -0.0000081 -0.0000127 0.0000198 + 7 8 9 10 11 12 + 1 0.0000442 0.0000083 0.0002165 -0.0000095 -0.0000161 -0.0000170 + 2 -0.0000216 0.0000041 -0.0003194 0.0000040 -0.0000151 -0.0000157 + 3 0.0000005 -0.0000030 -0.0001407 0.0000188 0.0000046 -0.0000181 + 13 14 15 16 17 + 1 0.0000116 -0.0000044 0.0000048 0.0000297 0.0000046 + 2 -0.0000243 0.0000288 -0.0000018 -0.0000017 0.0000153 + 3 0.0000038 -0.0000075 0.0000085 0.0000142 0.0000063 + Max gradient component = 3.647E-04 + RMS gradient = 9.398E-05 + Gradient time: CPU 122.45 s wall 122.56 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3511017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4840521287 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1859251994 9.62E-06 + 2 -272.1857896295 1.52E-06 + 3 -272.1857896581 9.58E-07 + 4 -272.1857896677 4.02E-07 + 5 -272.1857896691 1.14E-07 + 6 -272.1857896699 3.44E-08 + 7 -272.1857896694 7.31E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 803.87 s wall 809.62 s + SCF energy in the final basis set = -272.1857896694 + Total energy in the final basis set = -272.1857896694 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.508 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.421 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.127 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.636 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.218 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.528 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.520 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.608 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680523 -0.028833 + 2 C -0.194007 0.649759 + 3 C -0.601539 -0.026634 + 4 C -0.048202 -0.067772 + 5 C -0.619002 0.004106 + 6 O -0.299255 0.368003 + 7 H 0.208326 0.041669 + 8 H 0.247344 0.012931 + 9 H 0.215468 0.002976 + 10 H 0.287763 -0.036753 + 11 H 0.196366 0.006743 + 12 H 0.197031 0.028579 + 13 H 0.226155 0.005730 + 14 H 0.230113 0.027269 + 15 H 0.227870 0.005100 + 16 H 0.195934 0.000959 + 17 H 0.210159 0.006166 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9548 Y -2.8580 Z 0.4038 + Tot 3.4860 + Quadrupole Moments (Debye-Ang) + XX -39.5968 XY -3.9889 YY -43.8436 + XZ 1.1488 YZ 0.6608 ZZ -39.0449 + Octopole Moments (Debye-Ang^2) + XXX 1.6617 XXY -4.1299 XYY -6.1050 + YYY -3.0048 XXZ 0.8119 XYZ 1.2789 + YYZ -0.0438 XZZ 1.0538 YZZ 1.0535 + ZZZ -0.6250 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5596 XXXY -0.4738 XXYY -157.5975 + XYYY -4.3284 YYYY -354.2652 XXXZ 9.4942 + XXYZ 1.7322 XYYZ 1.6337 YYYZ -0.8880 + XXZZ -107.0322 XYZZ 0.4867 YYZZ -74.8599 + XZZZ -2.9676 YZZZ 0.8016 ZZZZ -90.8072 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6561606 1.6678950 5.7424410 -1.3929260 -5.7466229 -5.9258079 + 2 6.6844840 0.4939323 -5.3007403 2.5643501 5.3867101 -13.5803954 + 3 -1.1517142 3.8256492 -1.0490404 -5.0831947 0.9418717 3.6177416 + 7 8 9 10 11 12 + 1 2.1286160 0.3101514 -0.4997454 -0.1500201 0.8712098 2.2058321 + 2 0.9375990 0.8173861 2.0828747 0.0018114 -0.4877666 -0.4476433 + 3 0.3333135 -2.1026331 0.7455981 2.4828095 -2.0842101 0.7117478 + 13 14 15 16 17 + 1 -0.0502738 0.3007143 -0.7174236 -0.0862867 -2.3139138 + 2 -2.2169245 0.0370421 0.6551304 2.1169979 0.2551518 + 3 0.4328686 -2.4511528 2.1091355 -0.7323238 -0.5464665 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6561606 1.6678950 5.7424410 -1.3929260 -5.7466229 -5.9258079 + 2 6.6844840 0.4939323 -5.3007403 2.5643501 5.3867101 -13.5803954 + 3 -1.1517142 3.8256492 -1.0490404 -5.0831947 0.9418717 3.6177416 + 7 8 9 10 11 12 + 1 2.1286160 0.3101514 -0.4997454 -0.1500201 0.8712098 2.2058321 + 2 0.9375990 0.8173861 2.0828747 0.0018114 -0.4877666 -0.4476433 + 3 0.3333135 -2.1026331 0.7455981 2.4828095 -2.0842101 0.7117478 + 13 14 15 16 17 + 1 -0.0502738 0.3007143 -0.7174236 -0.0862867 -2.3139138 + 2 -2.2169245 0.0370421 0.6551304 2.1169979 0.2551518 + 3 0.4328686 -2.4511528 2.1091355 -0.7323238 -0.5464665 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4936361 -6.3994294 -8.5879899 4.2648658 9.5615360 12.0348637 + 2 -8.9302089 -2.0357727 6.9380422 -8.3935068 -7.2724521 28.5937739 + 3 0.9739103 -5.6998590 2.2001088 9.8024984 -1.3826083 -8.6266359 + 7 8 9 10 11 12 + 1 -6.3875273 -0.1846684 2.4811419 1.6122397 -2.0101101 -6.3751566 + 2 -2.2580086 -1.9115094 -5.7954697 0.3420707 1.0918570 1.0141972 + 3 -1.0068286 6.2044282 -2.0847831 -7.7949566 6.1953232 -2.1465297 + 13 14 15 16 17 + 1 1.1838341 -1.9981058 1.2305631 -0.7882129 6.8557922 + 2 6.5045376 0.1239676 -1.6736642 -6.1350833 -0.2027706 + 3 -1.3033366 7.1668789 -6.4232841 2.0680713 1.8576026 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0782116 0.1145065 -0.2132957 0.0401248 0.1442712 -0.2045377 + 2 -0.3327142 0.0798035 0.2562590 0.7025104 -0.2209228 -0.9311949 + 3 0.0916469 -0.1149639 -0.0062394 -0.1994825 -0.0269229 0.4426748 + 7 8 9 10 11 12 + 1 0.4845620 -0.0519729 -0.2736550 -0.1604647 0.0654310 0.4532034 + 2 0.0960137 0.0487818 0.3718716 -0.0335061 -0.0063239 -0.0134519 + 3 0.0942735 -0.4615832 0.1751550 0.4728902 -0.4687257 0.1846687 + 13 14 15 16 17 + 1 -0.2052098 0.1991388 0.0024629 0.1718664 -0.4882195 + 2 -0.4410108 0.0058949 0.0524776 0.4208233 -0.0553112 + 3 0.1102505 -0.4434571 0.4804947 -0.1708565 -0.1598230 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9033211 4.6418377 3.0187522 -2.9177307 -3.9297527 -5.9319249 + 2 2.5174370 1.4756459 -1.8458509 5.2197308 2.0587593 -14.2042252 + 3 0.1040380 1.9611205 -1.1467136 -4.5378924 0.4611238 4.6278335 + 7 8 9 10 11 12 + 1 3.8581310 -0.0820725 -1.7548690 -1.3318855 1.0858630 3.7954773 + 2 1.2415498 1.0553941 3.4061583 -0.3170296 -0.6005065 -0.5561349 + 3 0.5952942 -3.7204279 1.1940821 4.9281597 -3.7235081 1.2820209 + 13 14 15 16 17 + 1 -0.9631641 1.5323841 -0.5160603 0.7310468 -4.1393535 + 2 -3.9240723 -0.1677703 0.9766828 3.6705539 -0.0063221 + 3 0.7790720 -4.3492137 3.9180446 -1.1937942 -1.1792394 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9033211 4.6418377 3.0187522 -2.9177307 -3.9297527 -5.9319249 + 2 2.5174370 1.4756459 -1.8458509 5.2197308 2.0587593 -14.2042252 + 3 0.1040380 1.9611205 -1.1467136 -4.5378924 0.4611238 4.6278335 + 7 8 9 10 11 12 + 1 3.8581310 -0.0820725 -1.7548690 -1.3318855 1.0858630 3.7954773 + 2 1.2415498 1.0553941 3.4061583 -0.3170296 -0.6005065 -0.5561349 + 3 0.5952942 -3.7204279 1.1940821 4.9281597 -3.7235081 1.2820209 + 13 14 15 16 17 + 1 -0.9631641 1.5323841 -0.5160603 0.7310468 -4.1393535 + 2 -3.9240723 -0.1677703 0.9766828 3.6705539 -0.0063221 + 3 0.7790720 -4.3492137 3.9180446 -1.1937942 -1.1792394 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0123778 -0.0248707 0.0400976 0.0058277 -0.0294720 0.0273765 + 2 0.0608708 -0.0136843 -0.0476538 -0.0930978 0.0479173 0.1220174 + 3 -0.0180832 0.0280267 0.0018945 0.0180618 0.0065254 -0.0615937 + 7 8 9 10 11 12 + 1 -0.0837507 0.0085998 0.0470106 0.0301192 -0.0124103 -0.0793724 + 2 -0.0171564 -0.0100877 -0.0652147 0.0066591 0.0027260 0.0030168 + 3 -0.0160421 0.0801947 -0.0298545 -0.0888830 0.0811261 -0.0319257 + 13 14 15 16 17 + 1 0.0348270 -0.0341362 0.0004622 -0.0283857 0.0856995 + 2 0.0774446 0.0008946 -0.0106286 -0.0732921 0.0092688 + 3 -0.0188505 0.0769376 -0.0843825 0.0289161 0.0279323 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000118 -0.0000609 0.0000052 0.0001615 -0.0000404 -0.0000304 + 2 -0.0001314 -0.0000753 0.0000563 -0.0000132 0.0000118 -0.0000242 + 3 -0.0002021 -0.0000264 0.0000098 -0.0000094 -0.0000102 0.0000202 + 7 8 9 10 11 12 + 1 0.0000310 0.0000375 -0.0001169 -0.0000114 -0.0000167 -0.0000163 + 2 -0.0000025 -0.0000351 0.0002202 0.0000055 -0.0000140 -0.0000161 + 3 0.0000104 -0.0000213 0.0001976 0.0000197 0.0000054 -0.0000180 + 13 14 15 16 17 + 1 0.0000134 -0.0000048 0.0000043 0.0000279 0.0000050 + 2 -0.0000253 0.0000289 -0.0000020 -0.0000003 0.0000168 + 3 0.0000040 -0.0000071 0.0000082 0.0000130 0.0000060 + Max gradient component = 2.202E-04 + RMS gradient = 6.450E-05 + Gradient time: CPU 122.16 s wall 122.28 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3531017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4812303004 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857348521 7.99E-06 + 2 -272.1857897116 1.23E-06 + 3 -272.1857897318 6.87E-07 + 4 -272.1857897374 2.84E-07 + 5 -272.1857897383 1.07E-07 + 6 -272.1857897383 3.14E-08 + 7 -272.1857897387 7.39E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 805.62 s wall 814.10 s + SCF energy in the final basis set = -272.1857897387 + Total energy in the final basis set = -272.1857897387 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.604 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.969 24.140 24.160 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.587 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.136 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.627 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.164 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679739 -0.028830 + 2 C -0.194348 0.649724 + 3 C -0.601587 -0.026626 + 4 C -0.048014 -0.067767 + 5 C -0.619300 0.004104 + 6 O -0.299236 0.368001 + 7 H 0.208433 0.041686 + 8 H 0.247135 0.012935 + 9 H 0.215070 0.002982 + 10 H 0.287824 -0.036752 + 11 H 0.196356 0.006743 + 12 H 0.197032 0.028578 + 13 H 0.226167 0.005729 + 14 H 0.230103 0.027268 + 15 H 0.227937 0.005101 + 16 H 0.196002 0.000959 + 17 H 0.210166 0.006165 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9553 Y -2.8576 Z 0.4035 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5973 XY -3.9882 YY -43.8472 + XZ 1.1482 YZ 0.6628 ZZ -39.0434 + Octopole Moments (Debye-Ang^2) + XXX 1.6629 XXY -4.1298 XYY -6.1038 + YYY -2.9913 XXZ 0.8159 XYZ 1.2788 + YYZ -0.0489 XZZ 1.0516 YZZ 1.0508 + ZZZ -0.6182 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5685 XXXY -0.4746 XXYY -157.6009 + XYYY -4.3347 YYYY -354.3189 XXXZ 9.4868 + XXYZ 1.7256 XYYZ 1.6351 YYYZ -0.8812 + XXZZ -107.0308 XYZZ 0.4898 YYZZ -74.8566 + XZZZ -2.9739 YZZZ 0.7884 ZZZZ -90.8110 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6544741 1.6678976 5.7424331 -1.3928860 -5.7465848 -5.9258029 + 2 6.6868067 0.4939030 -5.3007134 2.5644110 5.3867307 -13.5803858 + 3 -1.1529877 3.8253227 -1.0491149 -5.0832862 0.9417263 3.6176794 + 7 8 9 10 11 12 + 1 2.1285823 0.3100817 -0.4980688 -0.1500227 0.8712062 2.2058322 + 2 0.9376117 0.8174938 2.0803544 0.0017673 -0.4877559 -0.4476434 + 3 0.3332175 -2.1025114 0.7476470 2.4827947 -2.0842154 0.7117382 + 13 14 15 16 17 + 1 -0.0502739 0.3007239 -0.7174401 -0.0862424 -2.3139095 + 2 -2.2169237 0.0370614 0.6551220 2.1170065 0.2551536 + 3 0.4328616 -2.4511552 2.1091182 -0.7323592 -0.5464756 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6544741 1.6678976 5.7424331 -1.3928860 -5.7465848 -5.9258029 + 2 6.6868067 0.4939030 -5.3007134 2.5644110 5.3867307 -13.5803858 + 3 -1.1529877 3.8253227 -1.0491149 -5.0832862 0.9417263 3.6176794 + 7 8 9 10 11 12 + 1 2.1285823 0.3100817 -0.4980688 -0.1500227 0.8712062 2.2058322 + 2 0.9376117 0.8174938 2.0803544 0.0017673 -0.4877559 -0.4476434 + 3 0.3332175 -2.1025114 0.7476470 2.4827947 -2.0842154 0.7117382 + 13 14 15 16 17 + 1 -0.0502739 0.3007239 -0.7174401 -0.0862424 -2.3139095 + 2 -2.2169237 0.0370614 0.6551220 2.1170065 0.2551536 + 3 0.4328616 -2.4511552 2.1091182 -0.7323592 -0.5464756 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4864375 -6.3999861 -8.5880097 4.2647934 9.5616970 12.0347812 + 2 -8.9380654 -2.0366247 6.9382203 -8.3938210 -7.2719318 28.5935089 + 3 0.9863408 -5.7002983 2.2004689 9.8017399 -1.3822412 -8.6265966 + 7 8 9 10 11 12 + 1 -6.3867758 -0.1874260 2.4763598 1.6125395 -2.0100909 -6.3751701 + 2 -2.2587534 -1.9082103 -5.7889824 0.3417157 1.0918584 1.0142376 + 3 -1.0068044 6.2071064 -2.1000083 -7.7947760 6.1951926 -2.1465603 + 13 14 15 16 17 + 1 1.1838727 -1.9981604 1.2302011 -0.7880369 6.8558486 + 2 6.5044644 0.1238581 -1.6739028 -6.1348395 -0.2027323 + 3 -1.3033685 7.1669159 -6.4228675 2.0679730 1.8577835 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0787763 0.1145494 -0.2132879 0.0400995 0.1442869 -0.2045345 + 2 -0.3318899 0.0797750 0.2562120 0.7025235 -0.2209556 -0.9311762 + 3 0.0907133 -0.1148741 -0.0062412 -0.1994301 -0.0269213 0.4426794 + 7 8 9 10 11 12 + 1 0.4845056 -0.0517986 -0.2732180 -0.1604828 0.0654292 0.4531997 + 2 0.0960389 0.0485487 0.3713084 -0.0334830 -0.0063242 -0.0134541 + 3 0.0942624 -0.4618113 0.1762205 0.4728772 -0.4687168 0.1846708 + 13 14 15 16 17 + 1 -0.2052099 0.1991466 0.0024885 0.1718293 -0.4882267 + 2 -0.4410028 0.0059029 0.0524949 0.4207972 -0.0553156 + 3 0.1102522 -0.4434542 0.4804524 -0.1708422 -0.1598369 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8980298 4.6423895 3.0187669 -2.9176754 -3.9299706 -5.9318489 + 2 2.5225806 1.4765340 -1.8460205 5.2199764 2.0582431 -14.2039856 + 3 0.0939821 1.9617917 -1.1469990 -4.5370802 0.4608965 4.6278525 + 7 8 9 10 11 12 + 1 3.8574746 -0.0794419 -1.7518716 -1.3321659 1.0858492 3.7954937 + 2 1.2422456 1.0522508 3.4023295 -0.3166467 -0.6005193 -0.5561726 + 3 0.5953680 -3.7230076 1.2060468 4.9280030 -3.7233805 1.2820598 + 13 14 15 16 17 + 1 -0.9632022 1.5324220 -0.5157022 0.7308613 -4.1394084 + 2 -3.9240089 -0.1676870 0.9769164 3.6703237 -0.0063594 + 3 0.7791079 -4.3492521 3.9176821 -1.1936718 -1.1793992 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8980298 4.6423895 3.0187669 -2.9176754 -3.9299706 -5.9318489 + 2 2.5225806 1.4765340 -1.8460205 5.2199764 2.0582431 -14.2039856 + 3 0.0939821 1.9617917 -1.1469990 -4.5370802 0.4608965 4.6278525 + 7 8 9 10 11 12 + 1 3.8574746 -0.0794419 -1.7518716 -1.3321659 1.0858492 3.7954937 + 2 1.2422456 1.0522508 3.4023295 -0.3166467 -0.6005193 -0.5561726 + 3 0.5953680 -3.7230076 1.2060468 4.9280030 -3.7233805 1.2820598 + 13 14 15 16 17 + 1 -0.9632022 1.5324220 -0.5157022 0.7308613 -4.1394084 + 2 -3.9240089 -0.1676870 0.9769164 3.6703237 -0.0063594 + 3 0.7791079 -4.3492521 3.9176821 -1.1936718 -1.1793992 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124970 -0.0248787 0.0400970 0.0058282 -0.0294691 0.0273757 + 2 0.0607346 -0.0136966 -0.0476503 -0.0931016 0.0479270 0.1220140 + 3 -0.0178997 0.0280120 0.0018970 0.0180490 0.0065265 -0.0615949 + 7 8 9 10 11 12 + 1 -0.0837404 0.0085565 0.0469261 0.0301228 -0.0124100 -0.0793726 + 2 -0.0171677 -0.0100338 -0.0651086 0.0066543 0.0027261 0.0030177 + 3 -0.0160426 0.0802429 -0.0300671 -0.0888805 0.0811242 -0.0319264 + 13 14 15 16 17 + 1 0.0348275 -0.0341369 0.0004571 -0.0283810 0.0857007 + 2 0.0774434 0.0008934 -0.0106325 -0.0732886 0.0092694 + 3 -0.0188513 0.0769380 -0.0843760 0.0289140 0.0279349 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002128 -0.0000283 -0.0000006 0.0001598 -0.0000405 -0.0000294 + 2 0.0001667 -0.0001093 0.0000481 -0.0000116 0.0000134 -0.0000247 + 3 0.0001488 -0.0000460 0.0000108 -0.0000076 -0.0000133 0.0000199 + 7 8 9 10 11 12 + 1 0.0000464 -0.0000283 0.0001275 -0.0000092 -0.0000164 -0.0000171 + 2 -0.0000250 0.0000492 -0.0000986 0.0000076 -0.0000150 -0.0000149 + 3 0.0000009 0.0000190 -0.0001611 0.0000183 0.0000041 -0.0000178 + 13 14 15 16 17 + 1 0.0000142 -0.0000047 0.0000043 0.0000303 0.0000046 + 2 -0.0000276 0.0000289 -0.0000021 -0.0000007 0.0000156 + 3 0.0000019 -0.0000076 0.0000093 0.0000138 0.0000067 + Max gradient component = 2.128E-04 + RMS gradient = 6.350E-05 + Gradient time: CPU 122.28 s wall 122.23 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5454944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4823577914 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857604596 5.36E-06 + 2 -272.1857897699 7.50E-07 + 3 -272.1857897818 4.56E-07 + 4 -272.1857897846 1.39E-07 + 5 -272.1857897851 4.89E-08 + 6 -272.1857897851 4.16E-08 + 7 -272.1857897846 9.91E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 804.31 s wall 811.65 s + SCF energy in the final basis set = -272.1857897846 + Total energy in the final basis set = -272.1857897846 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.427 2.477 + 2.502 2.511 2.536 2.571 2.589 2.596 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.769 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.969 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.636 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.206 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680185 -0.028864 + 2 C -0.193752 0.649841 + 3 C -0.601684 -0.026664 + 4 C -0.048325 -0.067744 + 5 C -0.619015 0.004114 + 6 O -0.299272 0.367923 + 7 H 0.208391 0.041672 + 8 H 0.247250 0.012957 + 9 H 0.215271 0.002978 + 10 H 0.287641 -0.036774 + 11 H 0.196369 0.006761 + 12 H 0.197046 0.028581 + 13 H 0.226161 0.005728 + 14 H 0.230088 0.027266 + 15 H 0.227889 0.005104 + 16 H 0.195965 0.000959 + 17 H 0.210160 0.006163 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9551 Y -2.8579 Z 0.4039 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.5974 XY -3.9892 YY -43.8456 + XZ 1.1470 YZ 0.6619 ZZ -39.0449 + Octopole Moments (Debye-Ang^2) + XXX 1.6590 XXY -4.1298 XYY -6.1064 + YYY -2.9985 XXZ 0.8159 XYZ 1.2786 + YYZ -0.0456 XZZ 1.0537 YZZ 1.0523 + ZZZ -0.6193 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5565 XXXY -0.4774 XXYY -157.5981 + XYYY -4.3332 YYYY -354.2911 XXXZ 9.4919 + XXYZ 1.7291 XYYZ 1.6347 YYYZ -0.8846 + XXZZ -107.0333 XYZZ 0.4877 YYZZ -74.8590 + XZZZ -2.9733 YZZZ 0.7950 ZZZZ -90.8164 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6554231 1.6688385 5.7424725 -1.3929329 -5.7466772 -5.9258452 + 2 6.6855495 0.4938661 -5.3006048 2.5643484 5.3867752 -13.5805202 + 3 -1.1522466 3.8265902 -1.0489121 -5.0834132 0.9417130 3.6175911 + 7 8 9 10 11 12 + 1 2.1285954 0.3101249 -0.4988889 -0.1509647 0.8712129 2.2058174 + 2 0.9375896 0.8174373 2.0816123 0.0018842 -0.4877573 -0.4476277 + 3 0.3332785 -2.1025673 0.7466255 2.4817828 -2.0842032 0.7117583 + 13 14 15 16 17 + 1 -0.0502595 0.3007251 -0.7174581 -0.0862654 -2.3139179 + 2 -2.2169129 0.0370508 0.6551435 2.1170108 0.2551552 + 3 0.4328719 -2.4511637 2.1091216 -0.7323501 -0.5464767 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6554231 1.6688385 5.7424725 -1.3929329 -5.7466772 -5.9258452 + 2 6.6855495 0.4938661 -5.3006048 2.5643484 5.3867752 -13.5805202 + 3 -1.1522466 3.8265902 -1.0489121 -5.0834132 0.9417130 3.6175911 + 7 8 9 10 11 12 + 1 2.1285954 0.3101249 -0.4988889 -0.1509647 0.8712129 2.2058174 + 2 0.9375896 0.8174373 2.0816123 0.0018842 -0.4877573 -0.4476277 + 3 0.3332785 -2.1025673 0.7466255 2.4817828 -2.0842032 0.7117583 + 13 14 15 16 17 + 1 -0.0502595 0.3007251 -0.7174581 -0.0862654 -2.3139179 + 2 -2.2169129 0.0370508 0.6551435 2.1170108 0.2551552 + 3 0.4328719 -2.4511637 2.1091216 -0.7323501 -0.5464767 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4888213 -6.4069174 -8.5880555 4.2653601 9.5607325 12.0344214 + 2 -8.9340104 -2.0359035 6.9383901 -8.3939728 -7.2718730 28.5936713 + 3 0.9804535 -5.7064491 2.2020371 9.8038423 -1.3831324 -8.6270364 + 7 8 9 10 11 12 + 1 -6.3871937 -0.1860595 2.4786604 1.6193321 -2.0102086 -6.3751940 + 2 -2.2582431 -1.9099383 -5.7923501 0.3413347 1.0920424 1.0141024 + 3 -1.0067624 6.2058069 -2.0923926 -7.7914083 6.1953891 -2.1464879 + 13 14 15 16 17 + 1 1.1837717 -1.9981967 1.2304382 -0.7880256 6.8559560 + 2 6.5045762 0.1239226 -1.6739012 -6.1349763 -0.2028711 + 3 -1.3033786 7.1666840 -6.4230474 2.0679621 1.8579201 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785874 0.1150873 -0.2133105 0.0400458 0.1443573 -0.2045143 + 2 -0.3323007 0.0797731 0.2562228 0.7025527 -0.2209806 -0.9311852 + 3 0.0911379 -0.1144602 -0.0063503 -0.1995702 -0.0268780 0.4427162 + 7 8 9 10 11 12 + 1 0.4845464 -0.0518840 -0.2734364 -0.1609862 0.0654408 0.4532194 + 2 0.0960212 0.0486736 0.3716061 -0.0334617 -0.0063407 -0.0134478 + 3 0.0942631 -0.4616977 0.1756917 0.4726122 -0.4687351 0.1846665 + 13 14 15 16 17 + 1 -0.2052108 0.1991488 0.0024752 0.1718412 -0.4882327 + 2 -0.4410247 0.0058986 0.0524915 0.4208062 -0.0553045 + 3 0.1102563 -0.4434365 0.4804720 -0.1708423 -0.1598457 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8994338 4.6478248 3.0187956 -2.9181687 -3.9289663 -5.9314604 + 2 2.5199769 1.4758612 -1.8463105 5.2201472 2.0581628 -14.2039936 + 3 0.0986318 1.9665118 -1.1486512 -4.5389609 0.4617694 4.6283461 + 7 8 9 10 11 12 + 1 3.8578374 -0.0807545 -1.7532968 -1.3374971 1.0859486 3.7955156 + 2 1.2417810 1.0538946 3.4043551 -0.3163994 -0.6006826 -0.5560600 + 3 0.5952657 -3.7217635 1.2000534 4.9256810 -3.7235728 1.2819682 + 13 14 15 16 17 + 1 -0.9631141 1.5324552 -0.5159118 0.7308605 -4.1395019 + 2 -3.9241101 -0.1677367 0.9768962 3.6704492 -0.0062312 + 3 0.7791035 -4.3490267 3.9178420 -1.1936702 -1.1795276 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8994338 4.6478248 3.0187956 -2.9181687 -3.9289663 -5.9314604 + 2 2.5199769 1.4758612 -1.8463105 5.2201472 2.0581628 -14.2039936 + 3 0.0986318 1.9665118 -1.1486512 -4.5389609 0.4617694 4.6283461 + 7 8 9 10 11 12 + 1 3.8578374 -0.0807545 -1.7532968 -1.3374971 1.0859486 3.7955156 + 2 1.2417810 1.0538946 3.4043551 -0.3163994 -0.6006826 -0.5560600 + 3 0.5952657 -3.7217635 1.2000534 4.9256810 -3.7235728 1.2819682 + 13 14 15 16 17 + 1 -0.9631141 1.5324552 -0.5159118 0.7308605 -4.1395019 + 2 -3.9241101 -0.1677367 0.9768962 3.6704492 -0.0062312 + 3 0.7791035 -4.3490267 3.9178420 -1.1936702 -1.1795276 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124575 -0.0249796 0.0400978 0.0058369 -0.0294839 0.0273698 + 2 0.0608017 -0.0136853 -0.0476449 -0.0931052 0.0479282 0.1220132 + 3 -0.0179838 0.0279232 0.0019226 0.0180763 0.0065150 -0.0616025 + 7 8 9 10 11 12 + 1 -0.0837466 0.0085780 0.0469674 0.0302192 -0.0124119 -0.0793738 + 2 -0.0171606 -0.0100624 -0.0651636 0.0066486 0.0027293 0.0030160 + 3 -0.0160413 0.0802192 -0.0299608 -0.0888256 0.0811271 -0.0319248 + 13 14 15 16 17 + 1 0.0348265 -0.0341374 0.0004603 -0.0283819 0.0857018 + 2 0.0774455 0.0008942 -0.0106319 -0.0732901 0.0092673 + 3 -0.0188514 0.0769345 -0.0843784 0.0289139 0.0279368 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000943 -0.0001464 0.0000000 0.0001413 -0.0000375 -0.0000287 + 2 0.0000170 -0.0000884 0.0000527 -0.0000296 0.0000125 -0.0000144 + 3 -0.0000072 0.0001159 0.0000461 -0.0000257 -0.0000130 0.0000145 + 7 8 9 10 11 12 + 1 0.0000389 0.0000047 0.0000057 0.0001033 -0.0000183 -0.0000154 + 2 -0.0000119 0.0000047 0.0000598 0.0000064 -0.0000089 -0.0000171 + 3 0.0000036 -0.0000025 0.0000171 -0.0001578 0.0000052 -0.0000197 + 13 14 15 16 17 + 1 0.0000138 -0.0000051 0.0000039 0.0000288 0.0000053 + 2 -0.0000261 0.0000295 -0.0000019 -0.0000001 0.0000157 + 3 0.0000018 -0.0000083 0.0000098 0.0000135 0.0000068 + Max gradient component = 1.578E-04 + RMS gradient = 4.994E-05 + Gradient time: CPU 122.14 s wall 122.12 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5474944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4829247883 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1859038439 7.12E-06 + 2 -272.1857896949 1.33E-06 + 3 -272.1857897273 1.05E-06 + 4 -272.1857897437 2.01E-07 + 5 -272.1857897458 1.59E-07 + 6 -272.1857897468 6.63E-08 + 7 -272.1857897472 2.61E-08 + 8 -272.1857897475 1.01E-08 + 9 -272.1857897477 6.26E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1028.78 s wall 1038.42 s + SCF energy in the final basis set = -272.1857897477 + Total energy in the final basis set = -272.1857897477 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.410 1.417 1.431 1.441 1.468 + 1.475 1.482 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.163 5.236 5.290 5.368 + 5.395 5.415 5.467 5.517 5.564 5.593 5.605 5.620 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.527 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.821 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.537 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680079 -0.028799 + 2 C -0.194600 0.649640 + 3 C -0.601441 -0.026596 + 4 C -0.047890 -0.067796 + 5 C -0.619289 0.004096 + 6 O -0.299218 0.368084 + 7 H 0.208368 0.041683 + 8 H 0.247229 0.012910 + 9 H 0.215267 0.002981 + 10 H 0.287944 -0.036731 + 11 H 0.196352 0.006725 + 12 H 0.197016 0.028576 + 13 H 0.226161 0.005732 + 14 H 0.230128 0.027271 + 15 H 0.227917 0.005097 + 16 H 0.195971 0.000959 + 17 H 0.210164 0.006168 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9550 Y -2.8576 Z 0.4034 + Tot 3.4858 + Quadrupole Moments (Debye-Ang) + XX -39.5967 XY -3.9879 YY -43.8451 + XZ 1.1499 YZ 0.6618 ZZ -39.0434 + Octopole Moments (Debye-Ang^2) + XXX 1.6656 XXY -4.1299 XYY -6.1024 + YYY -2.9976 XXZ 0.8120 XYZ 1.2791 + YYZ -0.0472 XZZ 1.0517 YZZ 1.0520 + ZZZ -0.6238 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5716 XXXY -0.4709 XXYY -157.6003 + XYYY -4.3299 YYYY -354.2929 XXXZ 9.4892 + XXYZ 1.7287 XYYZ 1.6341 YYYZ -0.8846 + XXZZ -107.0297 XYZZ 0.4888 YYZZ -74.8575 + XZZZ -2.9683 YZZZ 0.7951 ZZZZ -90.8019 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552118 1.6669514 5.7424014 -1.3928790 -5.7465305 -5.9257656 + 2 6.6857407 0.4939689 -5.3008489 2.5644127 5.3866657 -13.5802611 + 3 -1.1524583 3.8243836 -1.0492433 -5.0830678 0.9418848 3.6178299 + 7 8 9 10 11 12 + 1 2.1286030 0.3101082 -0.4989255 -0.1490752 0.8712031 2.2058468 + 2 0.9376210 0.8174427 2.0816176 0.0016946 -0.4877652 -0.4476590 + 3 0.3332524 -2.1025772 0.7466228 2.4838197 -2.0842223 0.7117277 + 13 14 15 16 17 + 1 -0.0502883 0.3007132 -0.7174057 -0.0862637 -2.3139054 + 2 -2.2169352 0.0370527 0.6551089 2.1169936 0.2551502 + 3 0.4328583 -2.4511442 2.1091321 -0.7323329 -0.5464654 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552118 1.6669514 5.7424014 -1.3928790 -5.7465305 -5.9257656 + 2 6.6857407 0.4939689 -5.3008489 2.5644127 5.3866657 -13.5802611 + 3 -1.1524583 3.8243836 -1.0492433 -5.0830678 0.9418848 3.6178299 + 7 8 9 10 11 12 + 1 2.1286030 0.3101082 -0.4989255 -0.1490752 0.8712031 2.2058468 + 2 0.9376210 0.8174427 2.0816176 0.0016946 -0.4877652 -0.4476590 + 3 0.3332524 -2.1025772 0.7466228 2.4838197 -2.0842223 0.7117277 + 13 14 15 16 17 + 1 -0.0502883 0.3007132 -0.7174057 -0.0862637 -2.3139054 + 2 -2.2169352 0.0370527 0.6551089 2.1169936 0.2551502 + 3 0.4328583 -2.4511442 2.1091321 -0.7323329 -0.5464654 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4912685 -6.3924839 -8.5879448 4.2643136 9.5625023 12.0352196 + 2 -8.9342616 -2.0364967 6.9378786 -8.3933397 -7.2725130 28.5936025 + 3 0.9798099 -5.6937217 2.1985363 9.8003915 -1.3817160 -8.6261894 + 7 8 9 10 11 12 + 1 -6.3871083 -0.1860345 2.4788447 1.6054384 -2.0099927 -6.3751337 + 2 -2.2585206 -1.9097810 -5.7921102 0.3424524 1.0916720 1.0143329 + 3 -1.0068699 6.2057296 -2.0924130 -7.7983109 6.1951272 -2.1466026 + 13 14 15 16 17 + 1 1.1839357 -1.9980730 1.2303259 -0.7882255 6.8556848 + 2 6.5044256 0.1239019 -1.6736665 -6.1349459 -0.2026310 + 3 -1.3033267 7.1671107 -6.4231027 2.0680814 1.8574661 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0783991 0.1139674 -0.2132732 0.0401779 0.1442005 -0.2045576 + 2 -0.3323039 0.0798051 0.2562480 0.7024803 -0.2208977 -0.9311853 + 3 0.0912211 -0.1153770 -0.0061300 -0.1993421 -0.0269664 0.4426375 + 7 8 9 10 11 12 + 1 0.4845212 -0.0518875 -0.2734371 -0.1599606 0.0654194 0.4531838 + 2 0.0960316 0.0486569 0.3715747 -0.0335274 -0.0063074 -0.0134583 + 3 0.0942727 -0.4616969 0.1756852 0.4731542 -0.4687075 0.1846730 + 13 14 15 16 17 + 1 -0.2052090 0.1991367 0.0024761 0.1718546 -0.4882135 + 2 -0.4409888 0.0058993 0.0524809 0.4208142 -0.0553223 + 3 0.1102464 -0.4434748 0.4804751 -0.1708564 -0.1598142 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9019316 4.6363911 3.0187245 -2.9172512 -3.9307584 -5.9323099 + 2 2.5200396 1.4763220 -1.8455670 5.2195460 2.0588415 -14.2042090 + 3 0.0993799 1.9564113 -1.1450574 -4.5360074 0.4602501 4.6273338 + 7 8 9 10 11 12 + 1 3.8577672 -0.0807601 -1.7534464 -1.3265487 1.0857638 3.7954564 + 2 1.2420160 1.0537499 3.4041393 -0.3172776 -0.6003423 -0.5562479 + 3 0.5953959 -3.7216737 1.2000855 4.9304706 -3.7233163 1.2821130 + 13 14 15 16 17 + 1 -0.9632526 1.5323543 -0.5158507 0.7310490 -4.1392600 + 2 -3.9239709 -0.1677195 0.9767036 3.6704278 -0.0064512 + 3 0.7790766 -4.3494391 3.9178833 -1.1937950 -1.1791111 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9019316 4.6363911 3.0187245 -2.9172512 -3.9307584 -5.9323099 + 2 2.5200396 1.4763220 -1.8455670 5.2195460 2.0588415 -14.2042090 + 3 0.0993799 1.9564113 -1.1450574 -4.5360074 0.4602501 4.6273338 + 7 8 9 10 11 12 + 1 3.8577672 -0.0807601 -1.7534464 -1.3265487 1.0857638 3.7954564 + 2 1.2420160 1.0537499 3.4041393 -0.3172776 -0.6003423 -0.5562479 + 3 0.5953959 -3.7216737 1.2000855 4.9304706 -3.7233163 1.2821130 + 13 14 15 16 17 + 1 -0.9632526 1.5323543 -0.5158507 0.7310490 -4.1392600 + 2 -3.9239709 -0.1677195 0.9767036 3.6704278 -0.0064512 + 3 0.7790766 -4.3494391 3.9178833 -1.1937950 -1.1791111 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124172 -0.0247694 0.0400967 0.0058193 -0.0294572 0.0273823 + 2 0.0608038 -0.0136956 -0.0476591 -0.0930940 0.0479161 0.1220180 + 3 -0.0179988 0.0281154 0.0018688 0.0180344 0.0065369 -0.0615860 + 7 8 9 10 11 12 + 1 -0.0837445 0.0085784 0.0469694 0.0300226 -0.0124083 -0.0793712 + 2 -0.0171636 -0.0100592 -0.0651599 0.0066648 0.0027228 0.0030185 + 3 -0.0160434 0.0802185 -0.0299611 -0.0889377 0.0811233 -0.0319272 + 13 14 15 16 17 + 1 0.0348281 -0.0341358 0.0004590 -0.0283849 0.0856984 + 2 0.0774425 0.0008939 -0.0106292 -0.0732906 0.0092709 + 3 -0.0188505 0.0769411 -0.0843801 0.0289161 0.0279305 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001070 0.0000567 0.0000046 0.0001805 -0.0000433 -0.0000312 + 2 0.0000187 -0.0000963 0.0000516 0.0000053 0.0000126 -0.0000348 + 3 -0.0000463 -0.0001883 -0.0000256 0.0000085 -0.0000106 0.0000258 + 7 8 9 10 11 12 + 1 0.0000386 0.0000045 0.0000052 -0.0001235 -0.0000148 -0.0000180 + 2 -0.0000156 0.0000094 0.0000614 0.0000068 -0.0000201 -0.0000138 + 3 0.0000077 0.0000002 0.0000194 0.0001959 0.0000043 -0.0000161 + 13 14 15 16 17 + 1 0.0000138 -0.0000046 0.0000047 0.0000294 0.0000043 + 2 -0.0000268 0.0000282 -0.0000022 -0.0000009 0.0000167 + 3 0.0000042 -0.0000063 0.0000077 0.0000133 0.0000060 + Max gradient component = 1.959E-04 + RMS gradient = 5.728E-05 + Gradient time: CPU 121.33 s wall 121.22 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0453732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4826441885 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857100862 4.77E-06 + 2 -272.1857897436 8.87E-07 + 3 -272.1857897559 7.17E-07 + 4 -272.1857897628 1.29E-07 + 5 -272.1857897633 7.79E-08 + 6 -272.1857897636 5.17E-08 + 7 -272.1857897633 1.27E-08 + 8 -272.1857897631 7.14E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 916.86 s wall 925.75 s + SCF energy in the final basis set = -272.1857897631 + Total energy in the final basis set = -272.1857897631 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.561 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680252 -0.028806 + 2 C -0.194173 0.649728 + 3 C -0.601457 -0.026658 + 4 C -0.048035 -0.067747 + 5 C -0.619177 0.004108 + 6 O -0.299270 0.367985 + 7 H 0.208374 0.041673 + 8 H 0.247258 0.012931 + 9 H 0.215274 0.002979 + 10 H 0.287804 -0.036746 + 11 H 0.196339 0.006751 + 12 H 0.197036 0.028582 + 13 H 0.226163 0.005730 + 14 H 0.230099 0.027266 + 15 H 0.227893 0.005100 + 16 H 0.195970 0.000959 + 17 H 0.210154 0.006165 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9551 Y -2.8579 Z 0.4037 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.5975 XY -3.9877 YY -43.8451 + XZ 1.1485 YZ 0.6600 ZZ -39.0442 + Octopole Moments (Debye-Ang^2) + XXX 1.6630 XXY -4.1330 XYY -6.1050 + YYY -3.0033 XXZ 0.8136 XYZ 1.2804 + YYZ -0.0460 XZZ 1.0528 YZZ 1.0527 + ZZZ -0.6214 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5679 XXXY -0.4679 XXYY -157.5990 + XYYY -4.3266 YYYY -354.2893 XXXZ 9.4911 + XXYZ 1.7284 XYYZ 1.6340 YYYZ -0.8827 + XXZZ -107.0324 XYZZ 0.4892 YYZZ -74.8578 + XZZZ -2.9708 YZZZ 0.7927 ZZZZ -90.8098 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552219 1.6678444 5.7425591 -1.3929381 -5.7465491 -5.9259350 + 2 6.6856133 0.4951995 -5.3006929 2.5644926 5.3867721 -13.5803786 + 3 -1.1521461 3.8256515 -1.0492444 -5.0832784 0.9418313 3.6176126 + 7 8 9 10 11 12 + 1 2.1285835 0.3101138 -0.4989099 -0.1499262 0.8712120 2.2058478 + 2 0.9376050 0.8174432 2.0815893 0.0003338 -0.4877553 -0.4476362 + 3 0.3332771 -2.1025607 0.7466462 2.4826849 -2.0842212 0.7117350 + 13 14 15 16 17 + 1 -0.0502627 0.3007182 -0.7174146 -0.0862559 -2.3139092 + 2 -2.2169428 0.0370613 0.6551362 2.1170026 0.2551570 + 3 0.4328428 -2.4511564 2.1091290 -0.7323335 -0.5464698 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552219 1.6678444 5.7425591 -1.3929381 -5.7465491 -5.9259350 + 2 6.6856133 0.4951995 -5.3006929 2.5644926 5.3867721 -13.5803786 + 3 -1.1521461 3.8256515 -1.0492444 -5.0832784 0.9418313 3.6176126 + 7 8 9 10 11 12 + 1 2.1285835 0.3101138 -0.4989099 -0.1499262 0.8712120 2.2058478 + 2 0.9376050 0.8174432 2.0815893 0.0003338 -0.4877553 -0.4476362 + 3 0.3332771 -2.1025607 0.7466462 2.4826849 -2.0842212 0.7117350 + 13 14 15 16 17 + 1 -0.0502627 0.3007182 -0.7174146 -0.0862559 -2.3139092 + 2 -2.2169428 0.0370613 0.6551362 2.1170026 0.2551570 + 3 0.4328428 -2.4511564 2.1091290 -0.7323335 -0.5464698 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4921523 -6.3990101 -8.5859914 4.2646486 9.5613529 12.0350323 + 2 -8.9345526 -2.0457195 6.9386879 -8.3932207 -7.2724044 28.5934906 + 3 0.9835777 -5.7012765 2.1978106 9.8015966 -1.3821004 -8.6262924 + 7 8 9 10 11 12 + 1 -6.3871297 -0.1860874 2.4788655 1.6117942 -2.0098805 -6.3751458 + 2 -2.2584377 -1.9102185 -5.7922554 0.3520025 1.0915394 1.0141767 + 3 -1.0068936 6.2059360 -2.0922828 -7.7944608 6.1950281 -2.1465413 + 13 14 15 16 17 + 1 1.1837644 -1.9981767 1.2304944 -0.7881587 6.8557805 + 2 6.5044636 0.1239233 -1.6737956 -6.1348907 -0.2027890 + 3 -1.3035272 7.1669448 -6.4231328 2.0679496 1.8576645 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0783416 0.1144832 -0.2134386 0.0401236 0.1442917 -0.2045403 + 2 -0.3322694 0.0804282 0.2562031 0.7024797 -0.2209293 -0.9311773 + 3 0.0909544 -0.1148130 -0.0060894 -0.1994235 -0.0269437 0.4426619 + 7 8 9 10 11 12 + 1 0.4845418 -0.0518843 -0.2734495 -0.1604320 0.0654142 0.4531918 + 2 0.0960329 0.0486926 0.3716029 -0.0341927 -0.0063014 -0.0134506 + 3 0.0942750 -0.4617180 0.1756805 0.4728394 -0.4686971 0.1846667 + 13 14 15 16 17 + 1 -0.2051994 0.1991448 0.0024647 0.1718498 -0.4882199 + 2 -0.4409913 0.0058973 0.0524844 0.4208024 -0.0553114 + 3 0.1102640 -0.4434590 0.4804755 -0.1708458 -0.1598278 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9027559 4.6415012 3.0167561 -2.9175015 -3.9296623 -5.9319630 + 2 2.5204320 1.4837271 -1.8464972 5.2193257 2.0586531 -14.2039725 + 3 0.0955793 1.9624249 -1.1443710 -4.5369551 0.4606715 4.6276286 + 7 8 9 10 11 12 + 1 3.8577883 -0.0807190 -1.7534699 -1.3315586 1.0856506 3.7954617 + 2 1.2419488 1.0541477 3.4042892 -0.3248317 -0.6002250 -0.5561214 + 3 0.5953901 -3.7218766 1.1999325 4.9278031 -3.7232298 1.2820484 + 13 14 15 16 17 + 1 -0.9631158 1.5324460 -0.5160011 0.7309776 -4.1393461 + 2 -3.9239970 -0.1677477 0.9768036 3.6703746 -0.0063092 + 3 0.7792775 -4.3492753 3.9179171 -1.1936712 -1.1792941 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9027559 4.6415012 3.0167561 -2.9175015 -3.9296623 -5.9319630 + 2 2.5204320 1.4837271 -1.8464972 5.2193257 2.0586531 -14.2039725 + 3 0.0955793 1.9624249 -1.1443710 -4.5369551 0.4606715 4.6276286 + 7 8 9 10 11 12 + 1 3.8577883 -0.0807190 -1.7534699 -1.3315586 1.0856506 3.7954617 + 2 1.2419488 1.0541477 3.4042892 -0.3248317 -0.6002250 -0.5561214 + 3 0.5953901 -3.7218766 1.1999325 4.9278031 -3.7232298 1.2820484 + 13 14 15 16 17 + 1 -0.9631158 1.5324460 -0.5160011 0.7309776 -4.1393461 + 2 -3.9239970 -0.1677477 0.9768036 3.6703746 -0.0063092 + 3 0.7792775 -4.3492753 3.9179171 -1.1936712 -1.1792941 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124056 -0.0248633 0.0401280 0.0058248 -0.0294730 0.0273762 + 2 0.0607956 -0.0138247 -0.0476434 -0.0930908 0.0479205 0.1220137 + 3 -0.0179407 0.0279995 0.0018605 0.0180481 0.0065304 -0.0615913 + 7 8 9 10 11 12 + 1 -0.0837461 0.0085773 0.0469706 0.0301122 -0.0124065 -0.0793716 + 2 -0.0171630 -0.0100666 -0.0651627 0.0067972 0.0027211 0.0030169 + 3 -0.0160434 0.0802217 -0.0299592 -0.0888733 0.0811215 -0.0319259 + 13 14 15 16 17 + 1 0.0348257 -0.0341372 0.0004615 -0.0283838 0.0856995 + 2 0.0774428 0.0008944 -0.0106304 -0.0732893 0.0092687 + 3 -0.0188536 0.0769383 -0.0843802 0.0289144 0.0279332 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001105 -0.0000446 0.0000133 0.0001574 -0.0000398 -0.0000298 + 2 0.0000189 -0.0001894 0.0000575 -0.0000135 0.0000121 -0.0000240 + 3 0.0000245 -0.0000137 -0.0000338 -0.0000123 -0.0000109 0.0000193 + 7 8 9 10 11 12 + 1 0.0000378 0.0000004 0.0000067 -0.0000104 -0.0000103 -0.0000162 + 2 -0.0000139 -0.0000016 0.0000632 0.0001092 -0.0000213 -0.0000146 + 3 0.0000053 0.0000024 0.0000173 -0.0000066 0.0000016 -0.0000171 + 13 14 15 16 17 + 1 0.0000121 -0.0000049 0.0000049 0.0000290 0.0000049 + 2 -0.0000247 0.0000286 -0.0000019 -0.0000004 0.0000160 + 3 0.0000035 -0.0000076 0.0000085 0.0000135 0.0000061 + Max gradient component = 1.894E-04 + RMS gradient = 4.583E-05 + Gradient time: CPU 121.76 s wall 121.80 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0473732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4826374257 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858349852 5.95E-06 + 2 -272.1857897739 9.04E-07 + 3 -272.1857897801 8.69E-07 + 4 -272.1857897885 1.99E-07 + 5 -272.1857897888 1.10E-07 + 6 -272.1857897887 2.01E-08 + 7 -272.1857897888 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 803.28 s wall 810.83 s + SCF energy in the final basis set = -272.1857897888 + Total energy in the final basis set = -272.1857897888 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680009 -0.028856 + 2 C -0.194184 0.649753 + 3 C -0.601669 -0.026603 + 4 C -0.048179 -0.067792 + 5 C -0.619126 0.004102 + 6 O -0.299220 0.368020 + 7 H 0.208384 0.041682 + 8 H 0.247220 0.012935 + 9 H 0.215264 0.002980 + 10 H 0.287783 -0.036759 + 11 H 0.196383 0.006736 + 12 H 0.197027 0.028575 + 13 H 0.226160 0.005729 + 14 H 0.230117 0.027271 + 15 H 0.227914 0.005101 + 16 H 0.195966 0.000959 + 17 H 0.210170 0.006165 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9550 Y -2.8576 Z 0.4037 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5966 XY -3.9893 YY -43.8456 + XZ 1.1484 YZ 0.6636 ZZ -39.0441 + Octopole Moments (Debye-Ang^2) + XXX 1.6616 XXY -4.1268 XYY -6.1039 + YYY -2.9928 XXZ 0.8142 XYZ 1.2773 + YYZ -0.0468 XZZ 1.0526 YZZ 1.0516 + ZZZ -0.6217 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5602 XXXY -0.4804 XXYY -157.5994 + XYYY -4.3365 YYYY -354.2947 XXXZ 9.4899 + XXYZ 1.7295 XYYZ 1.6348 YYYZ -0.8865 + XXZZ -107.0306 XYZZ 0.4873 YYZZ -74.8587 + XZZZ -2.9708 YZZZ 0.7974 ZZZZ -90.8084 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6554132 1.6679472 5.7423150 -1.3928738 -5.7466586 -5.9256759 + 2 6.6856768 0.4926351 -5.3007606 2.5642686 5.3866686 -13.5804024 + 3 -1.1525590 3.8253238 -1.0489109 -5.0832024 0.9417667 3.6178084 + 7 8 9 10 11 12 + 1 2.1286149 0.3101193 -0.4989046 -0.1501158 0.8712040 2.2058164 + 2 0.9376056 0.8174368 2.0816406 0.0032452 -0.4877672 -0.4476505 + 3 0.3332538 -2.1025838 0.7466021 2.4829160 -2.0842044 0.7117510 + 13 14 15 16 17 + 1 -0.0502850 0.3007201 -0.7174492 -0.0862732 -2.3139141 + 2 -2.2169054 0.0370423 0.6551163 2.1170018 0.2551484 + 3 0.4328874 -2.4511516 2.1091248 -0.7323495 -0.5464723 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6554132 1.6679472 5.7423150 -1.3928738 -5.7466586 -5.9256759 + 2 6.6856768 0.4926351 -5.3007606 2.5642686 5.3866686 -13.5804024 + 3 -1.1525590 3.8253238 -1.0489109 -5.0832024 0.9417667 3.6178084 + 7 8 9 10 11 12 + 1 2.1286149 0.3101193 -0.4989046 -0.1501158 0.8712040 2.2058164 + 2 0.9376056 0.8174368 2.0816406 0.0032452 -0.4877672 -0.4476505 + 3 0.3332538 -2.1025838 0.7466021 2.4829160 -2.0842044 0.7117510 + 13 14 15 16 17 + 1 -0.0502850 0.3007201 -0.7174492 -0.0862732 -2.3139141 + 2 -2.2169054 0.0370423 0.6551163 2.1170018 0.2551484 + 3 0.4328874 -2.4511516 2.1091248 -0.7323495 -0.5464723 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4879230 -6.4004099 -8.5900000 4.2650136 9.5618770 12.0346128 + 2 -8.9337068 -2.0266790 6.9375683 -8.3941029 -7.2719738 28.5937826 + 3 0.9766861 -5.6988968 2.2027697 9.8026364 -1.3827465 -8.6269357 + 7 8 9 10 11 12 + 1 -6.3871716 -0.1860085 2.4786400 1.6129777 -2.0103196 -6.3751803 + 2 -2.2583248 -1.9095006 -5.7922039 0.3317823 1.0921766 1.0142584 + 3 -1.0067392 6.2055998 -2.0925225 -7.7952568 6.1954869 -2.1465489 + 13 14 15 16 17 + 1 1.1839425 -1.9980891 1.2302691 -0.7880908 6.8558599 + 2 6.5045378 0.1239019 -1.6737716 -6.1350313 -0.2027132 + 3 -1.3031778 7.1668472 -6.4230171 2.0680938 1.8577214 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0786459 0.1145731 -0.2131456 0.0401006 0.1442665 -0.2045319 + 2 -0.3323360 0.0791501 0.2562684 0.7025539 -0.2209495 -0.9311930 + 3 0.0914045 -0.1150238 -0.0063914 -0.1994888 -0.0269006 0.4426919 + 7 8 9 10 11 12 + 1 0.4845258 -0.0518871 -0.2734240 -0.1605150 0.0654459 0.4532113 + 2 0.0960197 0.0486379 0.3715780 -0.0327963 -0.0063468 -0.0134555 + 3 0.0942609 -0.4616765 0.1756963 0.4729270 -0.4687454 0.1846728 + 13 14 15 16 17 + 1 -0.2052203 0.1991405 0.0024866 0.1718459 -0.4882262 + 2 -0.4410223 0.0059005 0.0524881 0.4208180 -0.0553154 + 3 0.1102386 -0.4434521 0.4804715 -0.1708528 -0.1598321 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8985958 4.6427308 3.0207553 -2.9179074 -3.9300578 -5.9318110 + 2 2.5195727 1.4684547 -1.8453684 5.2203779 2.0583438 -14.2042297 + 3 0.1024323 1.9604992 -1.1493440 -4.5380124 0.4613464 4.6280535 + 7 8 9 10 11 12 + 1 3.8578156 -0.0807939 -1.7532735 -1.3324867 1.0860607 3.7955088 + 2 1.2418470 1.0534965 3.4042042 -0.3088433 -0.6008013 -0.5561864 + 3 0.5952720 -3.7215600 1.2002061 4.9283481 -3.7236580 1.2820324 + 13 14 15 16 17 + 1 -0.9632506 1.5323599 -0.5157606 0.7309303 -4.1394155 + 2 -3.9240835 -0.1677091 0.9767957 3.6705021 -0.0063729 + 3 0.7789025 -4.3491879 3.9178080 -1.1937938 -1.1793444 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8985958 4.6427308 3.0207553 -2.9179074 -3.9300578 -5.9318110 + 2 2.5195727 1.4684547 -1.8453684 5.2203779 2.0583438 -14.2042297 + 3 0.1024323 1.9604992 -1.1493440 -4.5380124 0.4613464 4.6280535 + 7 8 9 10 11 12 + 1 3.8578156 -0.0807939 -1.7532735 -1.3324867 1.0860607 3.7955088 + 2 1.2418470 1.0534965 3.4042042 -0.3088433 -0.6008013 -0.5561864 + 3 0.5952720 -3.7215600 1.2002061 4.9283481 -3.7236580 1.2820324 + 13 14 15 16 17 + 1 -0.9632506 1.5323599 -0.5157606 0.7309303 -4.1394155 + 2 -3.9240835 -0.1677091 0.9767957 3.6705021 -0.0063729 + 3 0.7789025 -4.3491879 3.9178080 -1.1937938 -1.1793444 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124692 -0.0248861 0.0400667 0.0058311 -0.0294682 0.0273760 + 2 0.0608100 -0.0135563 -0.0476608 -0.0931085 0.0479239 0.1220175 + 3 -0.0180419 0.0280391 0.0019310 0.0180625 0.0065214 -0.0615973 + 7 8 9 10 11 12 + 1 -0.0837450 0.0085790 0.0469663 0.0301297 -0.0124137 -0.0793734 + 2 -0.0171611 -0.0100550 -0.0651608 0.0065161 0.0027310 0.0030175 + 3 -0.0160414 0.0802159 -0.0299627 -0.0888900 0.0811288 -0.0319261 + 13 14 15 16 17 + 1 0.0348289 -0.0341360 0.0004578 -0.0283830 0.0857007 + 2 0.0774452 0.0008937 -0.0106307 -0.0732913 0.0092695 + 3 -0.0188482 0.0769373 -0.0843783 0.0289157 0.0279341 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000907 -0.0000449 -0.0000086 0.0001641 -0.0000411 -0.0000300 + 2 0.0000168 0.0000047 0.0000469 -0.0000111 0.0000131 -0.0000251 + 3 -0.0000780 -0.0000585 0.0000545 -0.0000046 -0.0000127 0.0000208 + 7 8 9 10 11 12 + 1 0.0000397 0.0000088 0.0000041 -0.0000101 -0.0000228 -0.0000172 + 2 -0.0000136 0.0000158 0.0000581 -0.0000960 -0.0000077 -0.0000164 + 3 0.0000060 -0.0000047 0.0000193 0.0000443 0.0000079 -0.0000187 + 13 14 15 16 17 + 1 0.0000155 -0.0000046 0.0000037 0.0000293 0.0000048 + 2 -0.0000282 0.0000292 -0.0000022 -0.0000006 0.0000164 + 3 0.0000024 -0.0000071 0.0000090 0.0000133 0.0000067 + Max gradient component = 1.641E-04 + RMS gradient = 3.924E-05 + Gradient time: CPU 121.72 s wall 121.68 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4571821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4873362681 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858809417 7.88E-06 + 2 -272.1857892488 1.43E-06 + 3 -272.1857892639 1.32E-06 + 4 -272.1857892846 3.80E-07 + 5 -272.1857892859 1.31E-07 + 6 -272.1857892861 4.05E-08 + 7 -272.1857892862 1.24E-08 + 8 -272.1857892860 5.13E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 917.55 s wall 928.68 s + SCF energy in the final basis set = -272.1857892860 + Total energy in the final basis set = -272.1857892860 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.482 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.512 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.414 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.056 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.280 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.813 5.008 5.055 5.105 5.163 5.236 5.290 5.368 + 5.395 5.415 5.468 5.517 5.565 5.593 5.605 5.620 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.971 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.527 1.544 1.553 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.890 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.537 5.568 5.596 5.607 + 5.628 5.642 5.660 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680068 -0.028844 + 2 C -0.194824 0.649758 + 3 C -0.601425 -0.026640 + 4 C -0.048017 -0.067753 + 5 C -0.619165 0.004098 + 6 O -0.299262 0.367966 + 7 H 0.208371 0.041677 + 8 H 0.247237 0.012944 + 9 H 0.215250 0.002982 + 10 H 0.288260 -0.036750 + 11 H 0.196363 0.006752 + 12 H 0.197016 0.028583 + 13 H 0.226144 0.005729 + 14 H 0.230101 0.027273 + 15 H 0.227895 0.005101 + 16 H 0.195967 0.000960 + 17 H 0.210159 0.006166 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9549 Y -2.8579 Z 0.4034 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5967 XY -3.9887 YY -43.8452 + XZ 1.1489 YZ 0.6620 ZZ -39.0437 + Octopole Moments (Debye-Ang^2) + XXX 1.6624 XXY -4.1304 XYY -6.1040 + YYY -2.9981 XXZ 0.8116 XYZ 1.2787 + YYZ -0.0484 XZZ 1.0520 YZZ 1.0518 + ZZZ -0.6252 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5636 XXXY -0.4744 XXYY -157.6005 + XYYY -4.3322 YYYY -354.2948 XXXZ 9.4947 + XXYZ 1.7291 XYYZ 1.6357 YYYZ -0.8842 + XXZZ -107.0261 XYZZ 0.4884 YYZZ -74.8540 + XZZZ -2.9673 YZZZ 0.7959 ZZZZ -90.7912 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6554234 1.6690015 5.7426027 -1.3930788 -5.7466898 -5.9259248 + 2 6.6858517 0.4940817 -5.3008937 2.5643425 5.3867527 -13.5804885 + 3 -1.1524263 3.8232576 -1.0491471 -5.0833256 0.9418206 3.6177385 + 7 8 9 10 11 12 + 1 2.1286122 0.3101215 -0.4989059 -0.1510418 0.8712176 2.2058474 + 2 0.9376170 0.8174516 2.0816370 0.0016735 -0.4877696 -0.4476513 + 3 0.3332696 -2.1025838 0.7466316 2.4852049 -2.0842236 0.7117505 + 13 14 15 16 17 + 1 -0.0502671 0.3007094 -0.7174371 -0.0862732 -2.3139173 + 2 -2.2169463 0.0370494 0.6551283 2.1170102 0.2551540 + 3 0.4328694 -2.4511695 2.1091431 -0.7323411 -0.5464691 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6554234 1.6690015 5.7426027 -1.3930788 -5.7466898 -5.9259248 + 2 6.6858517 0.4940817 -5.3008937 2.5643425 5.3867527 -13.5804885 + 3 -1.1524263 3.8232576 -1.0491471 -5.0833256 0.9418206 3.6177385 + 7 8 9 10 11 12 + 1 2.1286122 0.3101215 -0.4989059 -0.1510418 0.8712176 2.2058474 + 2 0.9376170 0.8174516 2.0816370 0.0016735 -0.4877696 -0.4476513 + 3 0.3332696 -2.1025838 0.7466316 2.4852049 -2.0842236 0.7117505 + 13 14 15 16 17 + 1 -0.0502671 0.3007094 -0.7174371 -0.0862732 -2.3139173 + 2 -2.2169463 0.0370494 0.6551283 2.1170102 0.2551540 + 3 0.4328694 -2.4511695 2.1091431 -0.7323411 -0.5464691 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4898938 -6.4035576 -8.5876980 4.2648466 9.5616594 12.0349069 + 2 -8.9343348 -2.0362812 6.9379790 -8.3937612 -7.2721738 28.5938051 + 3 0.9794628 -5.6933879 2.1988196 9.8014428 -1.3823557 -8.6267782 + 7 8 9 10 11 12 + 1 -6.3872070 -0.1860123 2.4787510 1.6155541 -2.0100185 -6.3752278 + 2 -2.2583800 -1.9097736 -5.7923883 0.3424204 1.0917360 1.0142592 + 3 -1.0068413 6.2056999 -2.0923616 -7.7984467 6.1951914 -2.1465500 + 13 14 15 16 17 + 1 1.1838151 -1.9980793 1.2304266 -0.7880441 6.8557786 + 2 6.5046377 0.1238639 -1.6738208 -6.1350092 -0.2027784 + 3 -1.3033770 7.1668790 -6.4230989 2.0680228 1.8576789 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785197 0.1147767 -0.2133131 0.0401146 0.1443167 -0.2045200 + 2 -0.3323353 0.0798411 0.2562371 0.7025316 -0.2209540 -0.9311848 + 3 0.0912596 -0.1154272 -0.0061334 -0.1994119 -0.0269263 0.4426875 + 7 8 9 10 11 12 + 1 0.4845410 -0.0518898 -0.2734400 -0.1607182 0.0654219 0.4532047 + 2 0.0960269 0.0486565 0.3716053 -0.0335374 -0.0063119 -0.0134550 + 3 0.0942687 -0.4617000 0.1756882 0.4731446 -0.4687191 0.1846699 + 13 14 15 16 17 + 1 -0.2052087 0.1991390 0.0024752 0.1718405 -0.4882209 + 2 -0.4410147 0.0059029 0.0524881 0.4208151 -0.0553116 + 3 0.1102545 -0.4434512 0.4804760 -0.1708507 -0.1598293 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9004508 4.6448405 3.0183072 -2.9175536 -3.9298524 -5.9318640 + 2 2.5200268 1.4759854 -1.8456083 5.2199701 2.0584649 -14.2041672 + 3 0.0996733 1.9568387 -1.1454110 -4.5367700 0.4609228 4.6279688 + 7 8 9 10 11 12 + 1 3.8578386 -0.0807924 -1.7533685 -1.3341538 1.0857731 3.7955329 + 2 1.2418852 1.0537337 3.4043699 -0.3172417 -0.6003946 -0.5561866 + 3 0.5953499 -3.7216345 1.2000212 4.9296367 -3.7233670 1.2820372 + 13 14 15 16 17 + 1 -0.9631525 1.5323617 -0.5159209 0.7308880 -4.1393346 + 2 -3.9241482 -0.1676804 0.9768336 3.6704741 -0.0063168 + 3 0.7791078 -4.3492026 3.9178685 -1.1937326 -1.1793072 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9004508 4.6448405 3.0183072 -2.9175536 -3.9298524 -5.9318640 + 2 2.5200268 1.4759854 -1.8456083 5.2199701 2.0584649 -14.2041672 + 3 0.0996733 1.9568387 -1.1454110 -4.5367700 0.4609228 4.6279688 + 7 8 9 10 11 12 + 1 3.8578386 -0.0807924 -1.7533685 -1.3341538 1.0857731 3.7955329 + 2 1.2418852 1.0537337 3.4043699 -0.3172417 -0.6003946 -0.5561866 + 3 0.5953499 -3.7216345 1.2000212 4.9296367 -3.7233670 1.2820372 + 13 14 15 16 17 + 1 -0.9631525 1.5323617 -0.5159209 0.7308880 -4.1393346 + 2 -3.9241482 -0.1676804 0.9768336 3.6704741 -0.0063168 + 3 0.7791078 -4.3492026 3.9178685 -1.1937326 -1.1793072 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124423 -0.0249321 0.0401053 0.0058243 -0.0294729 0.0273733 + 2 0.0608059 -0.0136933 -0.0476584 -0.0931015 0.0479233 0.1220148 + 3 -0.0180025 0.0281208 0.0018742 0.0180453 0.0065273 -0.0615960 + 7 8 9 10 11 12 + 1 -0.0837459 0.0085788 0.0469684 0.0301720 -0.0124086 -0.0793728 + 2 -0.0171615 -0.0100590 -0.0651631 0.0066662 0.0027238 0.0030174 + 3 -0.0160426 0.0802179 -0.0299605 -0.0889370 0.0811243 -0.0319260 + 13 14 15 16 17 + 1 0.0348270 -0.0341361 0.0004596 -0.0283822 0.0856994 + 2 0.0774450 0.0008933 -0.0106308 -0.0732907 0.0092687 + 3 -0.0188515 0.0769371 -0.0843794 0.0289151 0.0279335 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000969 0.0001290 0.0000042 0.0001533 -0.0000389 -0.0000285 + 2 0.0000143 -0.0000663 0.0000557 -0.0000186 0.0000131 -0.0000206 + 3 -0.0000331 -0.0005979 0.0000024 -0.0000193 -0.0000113 0.0000207 + 7 8 9 10 11 12 + 1 0.0000390 0.0000058 0.0000051 -0.0001877 -0.0000146 -0.0000156 + 2 -0.0000125 0.0000092 0.0000609 -0.0000190 -0.0000163 -0.0000163 + 3 0.0000042 -0.0000006 0.0000190 0.0006026 0.0000059 -0.0000184 + 13 14 15 16 17 + 1 0.0000138 -0.0000053 0.0000035 0.0000290 0.0000050 + 2 -0.0000265 0.0000291 -0.0000015 -0.0000006 0.0000158 + 3 0.0000032 -0.0000071 0.0000093 0.0000135 0.0000068 + Max gradient component = 6.026E-04 + RMS gradient = 1.275E-04 + Gradient time: CPU 122.61 s wall 122.61 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4591821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4779526331 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1855627985 1.51E-05 + 2 -272.1857892093 2.89E-06 + 3 -272.1857892805 2.43E-06 + 4 -272.1857893557 6.61E-07 + 5 -272.1857893595 2.71E-07 + 6 -272.1857893602 7.59E-08 + 7 -272.1857893605 2.02E-08 + 8 -272.1857893606 7.93E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 919.70 s wall 927.11 s + SCF energy in the final basis set = -272.1857893606 + Total energy in the final basis set = -272.1857893606 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.658 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.427 2.477 + 2.502 2.511 2.536 2.571 2.589 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.769 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.811 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.465 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.968 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.636 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.206 5.269 5.303 + 5.378 5.440 5.504 5.512 5.535 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.976 24.140 24.165 24.285 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680194 -0.028820 + 2 C -0.193531 0.649726 + 3 C -0.601701 -0.026620 + 4 C -0.048198 -0.067785 + 5 C -0.619137 0.004112 + 6 O -0.299229 0.368037 + 7 H 0.208388 0.041678 + 8 H 0.247242 0.012924 + 9 H 0.215288 0.002977 + 10 H 0.287327 -0.036755 + 11 H 0.196359 0.006734 + 12 H 0.197046 0.028574 + 13 H 0.226179 0.005730 + 14 H 0.230115 0.027264 + 15 H 0.227911 0.005100 + 16 H 0.195969 0.000958 + 17 H 0.210165 0.006164 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9553 Y -2.8577 Z 0.4040 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.5974 XY -3.9884 YY -43.8455 + XZ 1.1481 YZ 0.6617 ZZ -39.0446 + Octopole Moments (Debye-Ang^2) + XXX 1.6622 XXY -4.1293 XYY -6.1048 + YYY -2.9981 XXZ 0.8163 XYZ 1.2790 + YYZ -0.0444 XZZ 1.0534 YZZ 1.0524 + ZZZ -0.6179 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5645 XXXY -0.4740 XXYY -157.5979 + XYYY -4.3309 YYYY -354.2892 XXXZ 9.4863 + XXYZ 1.7287 XYYZ 1.6331 YYYZ -0.8850 + XXZZ -107.0369 XYZZ 0.4880 YYZZ -74.8625 + XZZZ -2.9743 YZZZ 0.7942 ZZZZ -90.8271 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552117 1.6667949 5.7422716 -1.3927334 -5.7465179 -5.9256861 + 2 6.6854388 0.4937540 -5.3005602 2.5644185 5.3866881 -13.5802927 + 3 -1.1522786 3.8277091 -1.0490082 -5.0831553 0.9417774 3.6176826 + 7 8 9 10 11 12 + 1 2.1285862 0.3101116 -0.4989085 -0.1490049 0.8711984 2.2058168 + 2 0.9375937 0.8174284 2.0815929 0.0019046 -0.4877528 -0.4476354 + 3 0.3332614 -2.1025607 0.7466167 2.4804040 -2.0842020 0.7117355 + 13 14 15 16 17 + 1 -0.0502807 0.3007289 -0.7174266 -0.0862559 -2.3139060 + 2 -2.2169018 0.0370542 0.6551241 2.1169942 0.2551514 + 3 0.4328609 -2.4511385 2.1091106 -0.7323419 -0.5464730 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552117 1.6667949 5.7422716 -1.3927334 -5.7465179 -5.9256861 + 2 6.6854388 0.4937540 -5.3005602 2.5644185 5.3866881 -13.5802927 + 3 -1.1522786 3.8277091 -1.0490082 -5.0831553 0.9417774 3.6176826 + 7 8 9 10 11 12 + 1 2.1285862 0.3101116 -0.4989085 -0.1490049 0.8711984 2.2058168 + 2 0.9375937 0.8174284 2.0815929 0.0019046 -0.4877528 -0.4476354 + 3 0.3332614 -2.1025607 0.7466167 2.4804040 -2.0842020 0.7117355 + 13 14 15 16 17 + 1 -0.0502807 0.3007289 -0.7174266 -0.0862559 -2.3139060 + 2 -2.2169018 0.0370542 0.6551241 2.1169942 0.2551514 + 3 0.4328609 -2.4511385 2.1091106 -0.7323419 -0.5464730 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4901840 -6.3958623 -8.5882989 4.2648050 9.5615772 12.0347395 + 2 -8.9339318 -2.0361139 6.9382817 -8.3935738 -7.2722087 28.5934808 + 3 0.9808025 -5.7067745 2.2017592 9.8027965 -1.3824939 -8.6264548 + 7 8 9 10 11 12 + 1 -6.3870948 -0.1860832 2.4787547 1.6092282 -2.0101823 -6.3750987 + 2 -2.2583821 -1.9099458 -5.7920716 0.3413668 1.0919796 1.0141758 + 3 -1.0067924 6.2058367 -2.0924426 -7.7912846 6.1953251 -2.1465406 + 13 14 15 16 17 + 1 1.1838918 -1.9981862 1.2303375 -0.7882059 6.8558624 + 2 6.5043645 0.1239626 -1.6737469 -6.1349127 -0.2027247 + 3 -1.3033281 7.1669151 -6.4230516 2.0680215 1.8577067 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784677 0.1142791 -0.2132709 0.0401104 0.1442411 -0.2045523 + 2 -0.3322697 0.0797370 0.2562342 0.7025028 -0.2209245 -0.9311865 + 3 0.0910992 -0.1144091 -0.0063473 -0.1995008 -0.0269179 0.4426666 + 7 8 9 10 11 12 + 1 0.4845266 -0.0518816 -0.2734336 -0.1602291 0.0654382 0.4531984 + 2 0.0960257 0.0486740 0.3715756 -0.0334517 -0.0063363 -0.0134511 + 3 0.0942672 -0.4616946 0.1756885 0.4726214 -0.4687235 0.1846697 + 13 14 15 16 17 + 1 -0.2052110 0.1991463 0.0024762 0.1718552 -0.4882253 + 2 -0.4409989 0.0058949 0.0524844 0.4208054 -0.0553152 + 3 0.1102481 -0.4434601 0.4804711 -0.1708480 -0.1598305 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9009033 4.6393888 3.0192094 -2.9178455 -3.9298741 -5.9319112 + 2 2.5199844 1.4761924 -1.8462613 5.2197440 2.0585362 -14.2040465 + 3 0.0983367 1.9660790 -1.1483027 -4.5382035 0.4610976 4.6277176 + 7 8 9 10 11 12 + 1 3.8577657 -0.0807209 -1.7533753 -1.3298984 1.0859389 3.7954379 + 2 1.2419103 1.0539108 3.4041240 -0.3164350 -0.6006314 -0.5561211 + 3 0.5953130 -3.7218029 1.2001164 4.9265242 -3.7235222 1.2820441 + 13 14 15 16 17 + 1 -0.9632138 1.5324438 -0.5158415 0.7310203 -4.1394274 + 2 -3.9239332 -0.1677778 0.9767662 3.6704026 -0.0063646 + 3 0.7790722 -4.3492625 3.9178572 -1.1937332 -1.1793309 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9009033 4.6393888 3.0192094 -2.9178455 -3.9298741 -5.9319112 + 2 2.5199844 1.4761924 -1.8462613 5.2197440 2.0585362 -14.2040465 + 3 0.0983367 1.9660790 -1.1483027 -4.5382035 0.4610976 4.6277176 + 7 8 9 10 11 12 + 1 3.8577657 -0.0807209 -1.7533753 -1.3298984 1.0859389 3.7954379 + 2 1.2419103 1.0539108 3.4041240 -0.3164350 -0.6006314 -0.5561211 + 3 0.5953130 -3.7218029 1.2001164 4.9265242 -3.7235222 1.2820441 + 13 14 15 16 17 + 1 -0.9632138 1.5324438 -0.5158415 0.7310203 -4.1394274 + 2 -3.9239332 -0.1677778 0.9767662 3.6704026 -0.0063646 + 3 0.7790722 -4.3492625 3.9178572 -1.1937332 -1.1793309 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124324 -0.0248173 0.0400893 0.0058315 -0.0294682 0.0273789 + 2 0.0607996 -0.0136876 -0.0476457 -0.0930980 0.0479210 0.1220166 + 3 -0.0179801 0.0279179 0.0019173 0.0180655 0.0065246 -0.0615927 + 7 8 9 10 11 12 + 1 -0.0837451 0.0085775 0.0469684 0.0300700 -0.0124117 -0.0793723 + 2 -0.0171626 -0.0100625 -0.0651605 0.0066472 0.0027282 0.0030170 + 3 -0.0160421 0.0802198 -0.0299615 -0.0888266 0.0811261 -0.0319260 + 13 14 15 16 17 + 1 0.0348275 -0.0341370 0.0004597 -0.0283845 0.0857009 + 2 0.0774430 0.0008948 -0.0106303 -0.0732899 0.0092695 + 3 -0.0188504 0.0769385 -0.0843791 0.0289150 0.0279337 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001043 -0.0002167 0.0000005 0.0001679 -0.0000419 -0.0000312 + 2 0.0000213 -0.0001181 0.0000487 -0.0000064 0.0000121 -0.0000282 + 3 -0.0000202 0.0005224 0.0000183 0.0000024 -0.0000122 0.0000194 + 7 8 9 10 11 12 + 1 0.0000385 0.0000033 0.0000057 0.0001658 -0.0000185 -0.0000178 + 2 -0.0000150 0.0000049 0.0000604 0.0000319 -0.0000127 -0.0000147 + 3 0.0000071 -0.0000017 0.0000176 -0.0005616 0.0000036 -0.0000174 + 13 14 15 16 17 + 1 0.0000138 -0.0000042 0.0000052 0.0000292 0.0000046 + 2 -0.0000264 0.0000287 -0.0000026 -0.0000005 0.0000166 + 3 0.0000027 -0.0000076 0.0000082 0.0000133 0.0000059 + Max gradient component = 5.616E-04 + RMS gradient = 1.200E-04 + Gradient time: CPU 121.91 s wall 122.06 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7875567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4842874067 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1859285863 8.01E-06 + 2 -272.1857897813 1.38E-06 + 3 -272.1857897983 1.18E-06 + 4 -272.1857898159 3.34E-07 + 5 -272.1857898170 1.41E-07 + 6 -272.1857898174 4.02E-08 + 7 -272.1857898174 1.04E-08 + 8 -272.1857898173 3.67E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 915.89 s wall 924.08 s + SCF energy in the final basis set = -272.1857898173 + Total energy in the final basis set = -272.1857898173 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.178 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680068 -0.028836 + 2 C -0.194416 0.649749 + 3 C -0.601420 -0.026604 + 4 C -0.047981 -0.067781 + 5 C -0.619189 0.004109 + 6 O -0.299232 0.368009 + 7 H 0.208378 0.041677 + 8 H 0.247224 0.012935 + 9 H 0.215257 0.002978 + 10 H 0.287757 -0.036754 + 11 H 0.196389 0.006736 + 12 H 0.196927 0.028562 + 13 H 0.226244 0.005727 + 14 H 0.230089 0.027269 + 15 H 0.227907 0.005100 + 16 H 0.195968 0.000959 + 17 H 0.210165 0.006165 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9547 Y -2.8577 Z 0.4036 + Tot 3.4857 + Quadrupole Moments (Debye-Ang) + XX -39.5982 XY -3.9882 YY -43.8452 + XZ 1.1500 YZ 0.6618 ZZ -39.0440 + Octopole Moments (Debye-Ang^2) + XXX 1.6632 XXY -4.1312 XYY -6.1050 + YYY -2.9981 XXZ 0.8080 XYZ 1.2805 + YYZ -0.0462 XZZ 1.0524 YZZ 1.0528 + ZZZ -0.6212 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5525 XXXY -0.4732 XXYY -157.5965 + XYYY -4.3342 YYYY -354.2913 XXXZ 9.5044 + XXYZ 1.7228 XYYZ 1.6349 YYYZ -0.8835 + XXZZ -107.0313 XYZZ 0.4876 YYZZ -74.8574 + XZZZ -2.9715 YZZZ 0.7953 ZZZZ -90.8086 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553888 1.6679735 5.7436547 -1.3930063 -5.7466278 -5.9258997 + 2 6.6856860 0.4940314 -5.3007413 2.5644244 5.3867454 -13.5804098 + 3 -1.1523350 3.8256441 -1.0486582 -5.0831940 0.9418147 3.6177766 + 7 8 9 10 11 12 + 1 2.1286083 0.3101295 -0.4989034 -0.1500165 0.8700222 2.2058447 + 2 0.9376005 0.8174507 2.0816188 0.0017933 -0.4879644 -0.4476424 + 3 0.3332632 -2.1025724 0.7466259 2.4828117 -2.0849192 0.7116778 + 13 14 15 16 17 + 1 -0.0502419 0.3006892 -0.7174338 -0.0862665 -2.3139149 + 2 -2.2169519 0.0370686 0.6551288 2.1170070 0.2551549 + 3 0.4329038 -2.4511586 2.1091298 -0.7323401 -0.5464700 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553888 1.6679735 5.7436547 -1.3930063 -5.7466278 -5.9258997 + 2 6.6856860 0.4940314 -5.3007413 2.5644244 5.3867454 -13.5804098 + 3 -1.1523350 3.8256441 -1.0486582 -5.0831940 0.9418147 3.6177766 + 7 8 9 10 11 12 + 1 2.1286083 0.3101295 -0.4989034 -0.1500165 0.8700222 2.2058447 + 2 0.9376005 0.8174507 2.0816188 0.0017933 -0.4879644 -0.4476424 + 3 0.3332632 -2.1025724 0.7466259 2.4828117 -2.0849192 0.7116778 + 13 14 15 16 17 + 1 -0.0502419 0.3006892 -0.7174338 -0.0862665 -2.3139149 + 2 -2.2169519 0.0370686 0.6551288 2.1170070 0.2551549 + 3 0.4329038 -2.4511586 2.1091298 -0.7323401 -0.5464700 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4896727 -6.3998302 -8.5963069 4.2648485 9.5618244 12.0349532 + 2 -8.9334038 -2.0367917 6.9370978 -8.3930608 -7.2723504 28.5935962 + 3 0.9808514 -5.7000027 2.1980420 9.8027283 -1.3824716 -8.6267546 + 7 8 9 10 11 12 + 1 -6.3872229 -0.1860574 2.4787694 1.6121806 -2.0017642 -6.3752679 + 2 -2.2584447 -1.9100107 -5.7922747 0.3420543 1.0925512 1.0141564 + 3 -1.0069207 6.2057368 -2.0923170 -7.7947398 6.1971168 -2.1486366 + 13 14 15 16 17 + 1 1.1835969 -1.9981469 1.2303873 -0.7881262 6.8558349 + 2 6.5044366 0.1239289 -1.6737694 -6.1349524 -0.2027626 + 3 -1.3020725 7.1668311 -6.4230888 2.0680103 1.8576876 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785282 0.1145019 -0.2126366 0.0400993 0.1442679 -0.2045284 + 2 -0.3323459 0.0798462 0.2562579 0.7024730 -0.2209359 -0.9311793 + 3 0.0911147 -0.1149001 -0.0060757 -0.1995030 -0.0269202 0.4426770 + 7 8 9 10 11 12 + 1 0.4845373 -0.0518859 -0.2734392 -0.1604615 0.0647837 0.4532283 + 2 0.0960326 0.0486718 0.3715926 -0.0335065 -0.0063466 -0.0134450 + 3 0.0942760 -0.4616911 0.1756823 0.4728711 -0.4688475 0.1848067 + 13 14 15 16 17 + 1 -0.2051896 0.1991510 0.0024746 0.1718485 -0.4882232 + 2 -0.4409935 0.0058950 0.0524856 0.4208113 -0.0553130 + 3 0.1101659 -0.4434522 0.4804751 -0.1708496 -0.1598295 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9002675 4.6421727 3.0252361 -2.9176059 -3.9300365 -5.9319300 + 2 2.5192665 1.4765190 -1.8449020 5.2192422 2.0586329 -14.2040468 + 3 0.0983221 1.9612363 -1.1451152 -4.5381008 0.4610394 4.6279140 + 7 8 9 10 11 12 + 1 3.8578622 -0.0807594 -1.7533905 -1.3318330 1.0793150 3.7955595 + 2 1.2419607 1.0539583 3.4042858 -0.3169876 -0.6009904 -0.5560982 + 3 0.5954309 -3.7216936 1.1999866 4.9279575 -3.7245489 1.2840400 + 13 14 15 16 17 + 1 -0.9629774 1.5324384 -0.5158834 0.7309567 -4.1393920 + 2 -3.9239579 -0.1677574 0.9767832 3.6704237 -0.0063320 + 3 0.7778627 -4.3491653 3.9178716 -1.1937221 -1.1793154 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9002675 4.6421727 3.0252361 -2.9176059 -3.9300365 -5.9319300 + 2 2.5192665 1.4765190 -1.8449020 5.2192422 2.0586329 -14.2040468 + 3 0.0983221 1.9612363 -1.1451152 -4.5381008 0.4610394 4.6279140 + 7 8 9 10 11 12 + 1 3.8578622 -0.0807594 -1.7533905 -1.3318330 1.0793150 3.7955595 + 2 1.2419607 1.0539583 3.4042858 -0.3169876 -0.6009904 -0.5560982 + 3 0.5954309 -3.7216936 1.1999866 4.9279575 -3.7245489 1.2840400 + 13 14 15 16 17 + 1 -0.9629774 1.5324384 -0.5158834 0.7309567 -4.1393920 + 2 -3.9239579 -0.1677574 0.9767832 3.6704237 -0.0063320 + 3 0.7778627 -4.3491653 3.9178716 -1.1937221 -1.1793154 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124441 -0.0248726 0.0399693 0.0058268 -0.0294686 0.0273753 + 2 0.0608133 -0.0136969 -0.0476651 -0.0930904 0.0479207 0.1220143 + 3 -0.0179808 0.0280240 0.0018662 0.0180642 0.0065257 -0.0615944 + 7 8 9 10 11 12 + 1 -0.0837464 0.0085783 0.0469687 0.0301184 -0.0122810 -0.0793748 + 2 -0.0171631 -0.0100626 -0.0651623 0.0066593 0.0027318 0.0030160 + 3 -0.0160440 0.0802183 -0.0299598 -0.0888794 0.0811458 -0.0319608 + 13 14 15 16 17 + 1 0.0348228 -0.0341369 0.0004597 -0.0283834 0.0857002 + 2 0.0774419 0.0008945 -0.0106303 -0.0732901 0.0092690 + 3 -0.0188306 0.0769365 -0.0843793 0.0289149 0.0279335 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001006 -0.0000546 -0.0000834 0.0001623 -0.0000406 -0.0000296 + 2 0.0000160 -0.0000920 0.0000472 -0.0000115 0.0000127 -0.0000253 + 3 -0.0000276 0.0000016 0.0000591 -0.0000053 -0.0000120 0.0000187 + 7 8 9 10 11 12 + 1 0.0000386 0.0000051 0.0000051 -0.0000120 0.0000757 -0.0000102 + 2 -0.0000140 0.0000075 0.0000602 0.0000128 -0.0000184 -0.0000132 + 3 0.0000053 -0.0000020 0.0000181 0.0000210 -0.0000530 -0.0000728 + 13 14 15 16 17 + 1 0.0000109 -0.0000051 0.0000044 0.0000291 0.0000048 + 2 -0.0000249 0.0000295 -0.0000022 -0.0000006 0.0000162 + 3 0.0000293 -0.0000085 0.0000085 0.0000134 0.0000063 + Max gradient component = 1.623E-04 + RMS gradient = 4.215E-05 + Gradient time: CPU 121.50 s wall 121.52 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7895567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4809947185 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857422061 4.93E-06 + 2 -272.1857897441 6.93E-07 + 3 -272.1857897520 4.22E-07 + 4 -272.1857897545 1.03E-07 + 5 -272.1857897544 2.77E-08 + 6 -272.1857897550 8.42E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 691.14 s wall 699.92 s + SCF energy in the final basis set = -272.1857897550 + Total energy in the final basis set = -272.1857897550 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.561 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680194 -0.028827 + 2 C -0.193939 0.649733 + 3 C -0.601705 -0.026654 + 4 C -0.048236 -0.067760 + 5 C -0.619113 0.004102 + 6 O -0.299258 0.367998 + 7 H 0.208381 0.041678 + 8 H 0.247254 0.012932 + 9 H 0.215281 0.002981 + 10 H 0.287829 -0.036751 + 11 H 0.196333 0.006749 + 12 H 0.197135 0.028594 + 13 H 0.226078 0.005732 + 14 H 0.230127 0.027268 + 15 H 0.227900 0.005101 + 16 H 0.195968 0.000959 + 17 H 0.210160 0.006165 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9554 Y -2.8578 Z 0.4037 + Tot 3.4862 + Quadrupole Moments (Debye-Ang) + XX -39.5960 XY -3.9889 YY -43.8455 + XZ 1.1469 YZ 0.6619 ZZ -39.0444 + Octopole Moments (Debye-Ang^2) + XXX 1.6614 XXY -4.1286 XYY -6.1038 + YYY -2.9981 XXZ 0.8198 XYZ 1.2772 + YYZ -0.0466 XZZ 1.0530 YZZ 1.0515 + ZZZ -0.6219 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5755 XXXY -0.4751 XXYY -157.6018 + XYYY -4.3289 YYYY -354.2927 XXXZ 9.4767 + XXYZ 1.7350 XYYZ 1.6339 YYYZ -0.8857 + XXZZ -107.0317 XYZZ 0.4889 YYZZ -74.8591 + XZZZ -2.9701 YZZZ 0.7948 ZZZZ -90.8097 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552463 1.6678193 5.7412205 -1.3928057 -5.7465799 -5.9257112 + 2 6.6856043 0.4938036 -5.3007123 2.5643368 5.3866954 -13.5803714 + 3 -1.1523700 3.8253278 -1.0495003 -5.0832869 0.9417832 3.6176445 + 7 8 9 10 11 12 + 1 2.1285901 0.3101036 -0.4989110 -0.1500263 0.8723926 2.2058194 + 2 0.9376101 0.8174293 2.0816111 0.0017853 -0.4875582 -0.4476443 + 3 0.3332678 -2.1025721 0.7466224 2.4827925 -2.0835032 0.7118082 + 13 14 15 16 17 + 1 -0.0503058 0.3007490 -0.7174300 -0.0862626 -2.3139084 + 2 -2.2168962 0.0370350 0.6551237 2.1169974 0.2551505 + 3 0.4328265 -2.4511493 2.1091239 -0.7323428 -0.5464721 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552463 1.6678193 5.7412205 -1.3928057 -5.7465799 -5.9257112 + 2 6.6856043 0.4938036 -5.3007123 2.5643368 5.3866954 -13.5803714 + 3 -1.1523700 3.8253278 -1.0495003 -5.0832869 0.9417832 3.6176445 + 7 8 9 10 11 12 + 1 2.1285901 0.3101036 -0.4989110 -0.1500263 0.8723926 2.2058194 + 2 0.9376101 0.8174293 2.0816111 0.0017853 -0.4875582 -0.4476443 + 3 0.3332678 -2.1025721 0.7466224 2.4827925 -2.0835032 0.7118082 + 13 14 15 16 17 + 1 -0.0503058 0.3007490 -0.7174300 -0.0862626 -2.3139084 + 2 -2.2168962 0.0370350 0.6551237 2.1169974 0.2551505 + 3 0.4328265 -2.4511493 2.1091239 -0.7323428 -0.5464721 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4904083 -6.3996003 -8.5796938 4.2648273 9.5614078 12.0346875 + 2 -8.9348588 -2.0356094 6.9391603 -8.3942553 -7.2720285 28.5936756 + 3 0.9794082 -5.7001474 2.2025438 9.8015023 -1.3823764 -8.6264711 + 7 8 9 10 11 12 + 1 -6.3870787 -0.1860372 2.4787364 1.6126013 -2.0184308 -6.3750588 + 2 -2.2583184 -1.9097080 -5.7921855 0.3417339 1.0911650 1.0142774 + 3 -1.0067121 6.2057993 -2.0924871 -7.7949892 6.1933863 -2.1444558 + 13 14 15 16 17 + 1 1.1841128 -1.9981234 1.2303763 -0.7881237 6.8558056 + 2 6.5045654 0.1238956 -1.6737981 -6.1349710 -0.2027400 + 3 -1.3046315 7.1669599 -6.4230613 2.0680337 1.8576982 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784589 0.1145549 -0.2139468 0.0401241 0.1442902 -0.2045435 + 2 -0.3322593 0.0797324 0.2562135 0.7025602 -0.2209429 -0.9311910 + 3 0.0912445 -0.1149381 -0.0064059 -0.1994092 -0.0269240 0.4426767 + 7 8 9 10 11 12 + 1 0.4845303 -0.0518856 -0.2734344 -0.1604862 0.0660760 0.4531747 + 2 0.0960202 0.0486587 0.3715883 -0.0334828 -0.0063016 -0.0134609 + 3 0.0942599 -0.4617036 0.1756944 0.4728961 -0.4685939 0.1845330 + 13 14 15 16 17 + 1 -0.2052304 0.1991345 0.0024768 0.1718472 -0.4882230 + 2 -0.4410201 0.0059029 0.0524869 0.4208093 -0.0553138 + 3 0.1103367 -0.4434589 0.4804719 -0.1708491 -0.1598304 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9010897 4.6420680 3.0122830 -2.9178156 -3.9296858 -5.9318399 + 2 2.5207411 1.4756648 -1.8469652 5.2204544 2.0583648 -14.2041540 + 3 0.0996933 1.9616687 -1.1486018 -4.5368645 0.4609795 4.6277656 + 7 8 9 10 11 12 + 1 3.8577419 -0.0807548 -1.7533534 -1.3322209 1.0923926 3.7954115 + 2 1.2418357 1.0536856 3.4042084 -0.3166903 -0.6000360 -0.5562083 + 3 0.5952312 -3.7217433 1.2001509 4.9282018 -3.7223308 1.2800429 + 13 14 15 16 17 + 1 -0.9633916 1.5323716 -0.5158785 0.7309516 -4.1393695 + 2 -3.9241233 -0.1676988 0.9768164 3.6704544 -0.0063497 + 3 0.7803163 -4.3492971 3.9178536 -1.1937436 -1.1793229 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9010897 4.6420680 3.0122830 -2.9178156 -3.9296858 -5.9318399 + 2 2.5207411 1.4756648 -1.8469652 5.2204544 2.0583648 -14.2041540 + 3 0.0996933 1.9616687 -1.1486018 -4.5368645 0.4609795 4.6277656 + 7 8 9 10 11 12 + 1 3.8577419 -0.0807548 -1.7533534 -1.3322209 1.0923926 3.7954115 + 2 1.2418357 1.0536856 3.4042084 -0.3166903 -0.6000360 -0.5562083 + 3 0.5952312 -3.7217433 1.2001509 4.9282018 -3.7223308 1.2800429 + 13 14 15 16 17 + 1 -0.9633916 1.5323716 -0.5158785 0.7309516 -4.1393695 + 2 -3.9241233 -0.1676988 0.9768164 3.6704544 -0.0063497 + 3 0.7803163 -4.3492971 3.9178536 -1.1937436 -1.1793229 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124307 -0.0248769 0.0402253 0.0058293 -0.0294726 0.0273769 + 2 0.0607923 -0.0136841 -0.0476391 -0.0931088 0.0479237 0.1220169 + 3 -0.0180019 0.0280149 0.0019254 0.0180464 0.0065262 -0.0615942 + 7 8 9 10 11 12 + 1 -0.0837447 0.0085780 0.0469681 0.0301236 -0.0125392 -0.0793702 + 2 -0.0171610 -0.0100589 -0.0651613 0.0066541 0.0027203 0.0030184 + 3 -0.0160408 0.0802194 -0.0299621 -0.0888840 0.0811044 -0.0318913 + 13 14 15 16 17 + 1 0.0348318 -0.0341363 0.0004595 -0.0283834 0.0857000 + 2 0.0774462 0.0008936 -0.0106308 -0.0732906 0.0092692 + 3 -0.0188712 0.0769391 -0.0843792 0.0289152 0.0279338 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001006 -0.0000348 0.0000882 0.0001594 -0.0000403 -0.0000302 + 2 0.0000196 -0.0000926 0.0000571 -0.0000128 0.0000124 -0.0000240 + 3 -0.0000258 -0.0000741 -0.0000387 -0.0000118 -0.0000115 0.0000216 + 7 8 9 10 11 12 + 1 0.0000389 0.0000041 0.0000057 -0.0000085 -0.0001089 -0.0000233 + 2 -0.0000135 0.0000067 0.0000610 0.0000004 -0.0000106 -0.0000177 + 3 0.0000060 -0.0000003 0.0000185 0.0000171 0.0000628 0.0000370 + 13 14 15 16 17 + 1 0.0000168 -0.0000045 0.0000042 0.0000291 0.0000048 + 2 -0.0000281 0.0000283 -0.0000019 -0.0000005 0.0000162 + 3 -0.0000234 -0.0000062 0.0000090 0.0000134 0.0000064 + Max gradient component = 1.594E-04 + RMS gradient = 4.359E-05 + Gradient time: CPU 121.88 s wall 121.99 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0440870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4817192035 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857949687 3.44E-06 + 2 -272.1857898098 4.61E-07 + 3 -272.1857898139 2.57E-07 + 4 -272.1857898144 1.55E-07 + 5 -272.1857898144 4.61E-08 + 6 -272.1857898153 1.34E-08 + 7 -272.1857898146 3.61E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 802.82 s wall 812.57 s + SCF energy in the final basis set = -272.1857898146 + Total energy in the final basis set = -272.1857898146 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.595 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.877 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680165 -0.028846 + 2 C -0.193739 0.649772 + 3 C -0.602173 -0.026611 + 4 C -0.048198 -0.067778 + 5 C -0.619086 0.004108 + 6 O -0.299240 0.368002 + 7 H 0.208364 0.041678 + 8 H 0.247229 0.012933 + 9 H 0.215257 0.002978 + 10 H 0.287844 -0.036759 + 11 H 0.196554 0.006739 + 12 H 0.196980 0.028573 + 13 H 0.226238 0.005720 + 14 H 0.230099 0.027266 + 15 H 0.227902 0.005100 + 16 H 0.195975 0.000959 + 17 H 0.210161 0.006165 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9550 Y -2.8575 Z 0.4039 + Tot 3.4857 + Quadrupole Moments (Debye-Ang) + XX -39.5971 XY -3.9892 YY -43.8450 + XZ 1.1480 YZ 0.6635 ZZ -39.0438 + Octopole Moments (Debye-Ang^2) + XXX 1.6624 XXY -4.1294 XYY -6.1056 + YYY -2.9998 XXZ 0.8148 XYZ 1.2760 + YYZ -0.0425 XZZ 1.0525 YZZ 1.0525 + ZZZ -0.6212 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5640 XXXY -0.4725 XXYY -157.5979 + XYYY -4.3292 YYYY -354.3046 XXXZ 9.4887 + XXYZ 1.7329 XYYZ 1.6279 YYYZ -0.8804 + XXZZ -107.0311 XYZZ 0.4873 YYZZ -74.8571 + XZZZ -2.9719 YZZZ 0.7956 ZZZZ -90.8069 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553583 1.6680102 5.7424227 -1.3928622 -5.7465788 -5.9258246 + 2 6.6855299 0.4939445 -5.2994667 2.5644314 5.3867282 -13.5803307 + 3 -1.1524359 3.8252894 -1.0489504 -5.0832529 0.9417903 3.6177186 + 7 8 9 10 11 12 + 1 2.1285944 0.3101273 -0.4989033 -0.1500174 0.8710047 2.2058330 + 2 0.9375917 0.8174115 2.0816085 0.0017952 -0.4890777 -0.4475932 + 3 0.3332540 -2.1025718 0.7466188 2.4827937 -2.0840842 0.7117446 + 13 14 15 16 17 + 1 -0.0503018 0.3007359 -0.7174293 -0.0862598 -2.3139095 + 2 -2.2169194 0.0370640 0.6551274 2.1170012 0.2551540 + 3 0.4329271 -2.4511524 2.1091252 -0.7323427 -0.5464715 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553583 1.6680102 5.7424227 -1.3928622 -5.7465788 -5.9258246 + 2 6.6855299 0.4939445 -5.2994667 2.5644314 5.3867282 -13.5803307 + 3 -1.1524359 3.8252894 -1.0489504 -5.0832529 0.9417903 3.6177186 + 7 8 9 10 11 12 + 1 2.1285944 0.3101273 -0.4989033 -0.1500174 0.8710047 2.2058330 + 2 0.9375917 0.8174115 2.0816085 0.0017952 -0.4890777 -0.4475932 + 3 0.3332540 -2.1025718 0.7466188 2.4827937 -2.0840842 0.7117446 + 13 14 15 16 17 + 1 -0.0503018 0.3007359 -0.7174293 -0.0862598 -2.3139095 + 2 -2.2169194 0.0370640 0.6551274 2.1170012 0.2551540 + 3 0.4329271 -2.4511524 2.1091252 -0.7323427 -0.5464715 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4900381 -6.3991070 -8.5891005 4.2650006 9.5611408 12.0348461 + 2 -8.9336623 -2.0354045 6.9300137 -8.3942134 -7.2718587 28.5934551 + 3 0.9798026 -5.6996519 2.1992190 9.8015694 -1.3822889 -8.6267328 + 7 8 9 10 11 12 + 1 -6.3871228 -0.1859880 2.4787769 1.6124951 -2.0093305 -6.3751418 + 2 -2.2584032 -1.9099644 -5.7920972 0.3416808 1.0999632 1.0139844 + 3 -1.0068765 6.2058180 -2.0923643 -7.7949331 6.1949289 -2.1467502 + 13 14 15 16 17 + 1 1.1837139 -1.9982106 1.2303867 -0.7881508 6.8558301 + 2 6.5040772 0.1239063 -1.6737888 -6.1349222 -0.2027659 + 3 -1.3013031 7.1668874 -6.4230593 2.0680506 1.8576843 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784984 0.1145045 -0.2132808 0.0401195 0.1443080 -0.2045346 + 2 -0.3323449 0.0796887 0.2569189 0.7025490 -0.2209630 -0.9311817 + 3 0.0912196 -0.1149885 -0.0061493 -0.1994106 -0.0269302 0.4426847 + 7 8 9 10 11 12 + 1 0.4845346 -0.0518922 -0.2734392 -0.1604843 0.0654045 0.4532017 + 2 0.0960305 0.0486768 0.3715824 -0.0334799 -0.0069537 -0.0134397 + 3 0.0942742 -0.4617025 0.1756873 0.4728976 -0.4687209 0.1846837 + 13 14 15 16 17 + 1 -0.2051874 0.1991454 0.0024746 0.1718495 -0.4882254 + 2 -0.4409639 0.0058982 0.0524867 0.4208080 -0.0553124 + 3 0.1101190 -0.4434561 0.4804734 -0.1708516 -0.1598299 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006381 4.6414196 3.0198726 -2.9179295 -3.9294339 -5.9318927 + 2 2.5196904 1.4753598 -1.8397276 5.2203263 2.0581791 -14.2039820 + 3 0.0993830 1.9612437 -1.1459617 -4.5369637 0.4608898 4.6279450 + 7 8 9 10 11 12 + 1 3.8577778 -0.0808214 -1.7533978 -1.3321207 1.0853046 3.7954624 + 2 1.2419299 1.0539453 3.4041277 -0.3166500 -0.6067045 -0.5559825 + 3 0.5953975 -3.7217638 1.2000375 4.9281420 -3.7232666 1.2822318 + 13 14 15 16 17 + 1 -0.9630363 1.5324617 -0.5158875 0.7309738 -4.1393907 + 2 -3.9236557 -0.1677336 0.9768034 3.6704024 -0.0063285 + 3 0.7771285 -4.3492234 3.9178487 -1.1937582 -1.1793101 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006381 4.6414196 3.0198726 -2.9179295 -3.9294339 -5.9318927 + 2 2.5196904 1.4753598 -1.8397276 5.2203263 2.0581791 -14.2039820 + 3 0.0993830 1.9612437 -1.1459617 -4.5369637 0.4608898 4.6279450 + 7 8 9 10 11 12 + 1 3.8577778 -0.0808214 -1.7533978 -1.3321207 1.0853046 3.7954624 + 2 1.2419299 1.0539453 3.4041277 -0.3166500 -0.6067045 -0.5559825 + 3 0.5953975 -3.7217638 1.2000375 4.9281420 -3.7232666 1.2822318 + 13 14 15 16 17 + 1 -0.9630363 1.5324617 -0.5158875 0.7309738 -4.1393907 + 2 -3.9236557 -0.1677336 0.9768034 3.6704024 -0.0063285 + 3 0.7771285 -4.3492234 3.9178487 -1.1937582 -1.1793101 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124382 -0.0248651 0.0400843 0.0058310 -0.0294764 0.0273759 + 2 0.0608078 -0.0136775 -0.0477774 -0.0931058 0.0479271 0.1220147 + 3 -0.0179970 0.0280192 0.0018754 0.0180479 0.0065274 -0.0615958 + 7 8 9 10 11 12 + 1 -0.0837456 0.0085793 0.0469690 0.0301227 -0.0124038 -0.0793724 + 2 -0.0171627 -0.0100624 -0.0651601 0.0066537 0.0028495 0.0030140 + 3 -0.0160435 0.0802201 -0.0299605 -0.0888830 0.0811289 -0.0319291 + 13 14 15 16 17 + 1 0.0348239 -0.0341376 0.0004598 -0.0283836 0.0857003 + 2 0.0774367 0.0008942 -0.0106306 -0.0732899 0.0092689 + 3 -0.0188179 0.0769379 -0.0843791 0.0289154 0.0279336 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001019 -0.0000378 -0.0000017 0.0001594 -0.0000403 -0.0000299 + 2 0.0000209 -0.0000889 -0.0000392 -0.0000124 0.0000127 -0.0000245 + 3 -0.0000276 -0.0000881 0.0000331 -0.0000100 -0.0000116 0.0000197 + 7 8 9 10 11 12 + 1 0.0000385 0.0000049 0.0000055 -0.0000047 -0.0000205 -0.0000171 + 2 -0.0000138 0.0000069 0.0000613 -0.0000002 0.0000768 -0.0000169 + 3 0.0000057 0.0000001 0.0000188 0.0000172 -0.0000138 -0.0000193 + 13 14 15 16 17 + 1 0.0000123 -0.0000051 0.0000042 0.0000292 0.0000048 + 2 -0.0000251 0.0000291 -0.0000020 -0.0000006 0.0000161 + 3 0.0000536 -0.0000066 0.0000089 0.0000134 0.0000064 + Max gradient component = 1.594E-04 + RMS gradient = 3.973E-05 + Gradient time: CPU 122.25 s wall 122.23 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0420870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4835626740 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858270936 4.70E-06 + 2 -272.1857897499 6.77E-07 + 3 -272.1857897562 5.24E-07 + 4 -272.1857897593 1.92E-07 + 5 -272.1857897601 8.96E-08 + 6 -272.1857897597 1.63E-08 + 7 -272.1857897596 4.65E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 803.57 s wall 811.27 s + SCF energy in the final basis set = -272.1857897596 + Total energy in the final basis set = -272.1857897596 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.561 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.163 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.394 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.136 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680098 -0.028818 + 2 C -0.194615 0.649712 + 3 C -0.600952 -0.026650 + 4 C -0.048018 -0.067761 + 5 C -0.619216 0.004103 + 6 O -0.299250 0.368003 + 7 H 0.208395 0.041677 + 8 H 0.247250 0.012934 + 9 H 0.215280 0.002981 + 10 H 0.287742 -0.036746 + 11 H 0.196168 0.006747 + 12 H 0.197082 0.028585 + 13 H 0.226085 0.005740 + 14 H 0.230117 0.027271 + 15 H 0.227905 0.005101 + 16 H 0.195961 0.000959 + 17 H 0.210164 0.006165 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9552 Y -2.8580 Z 0.4035 + Tot 3.4862 + Quadrupole Moments (Debye-Ang) + XX -39.5970 XY -3.9879 YY -43.8458 + XZ 1.1489 YZ 0.6602 ZZ -39.0446 + Octopole Moments (Debye-Ang^2) + XXX 1.6621 XXY -4.1304 XYY -6.1032 + YYY -2.9963 XXZ 0.8130 XYZ 1.2817 + YYZ -0.0503 XZZ 1.0529 YZZ 1.0517 + ZZZ -0.6219 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5642 XXXY -0.4758 XXYY -157.6005 + XYYY -4.3339 YYYY -354.2795 XXXZ 9.4923 + XXYZ 1.7249 XYYZ 1.6409 YYYZ -0.8888 + XXZZ -107.0320 XYZZ 0.4892 YYZZ -74.8594 + XZZZ -2.9697 YZZZ 0.7944 ZZZZ -90.8114 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552767 1.6677824 5.7424518 -1.3929498 -5.7466289 -5.9257862 + 2 6.6857605 0.4938903 -5.3019867 2.5643297 5.3867126 -13.5804505 + 3 -1.1522690 3.8256826 -1.0492084 -5.0832280 0.9418076 3.6177024 + 7 8 9 10 11 12 + 1 2.1286040 0.3101058 -0.4989111 -0.1500254 0.8714109 2.2058312 + 2 0.9376189 0.8174685 2.0816214 0.0017834 -0.4864450 -0.4476936 + 3 0.3332770 -2.1025727 0.7466295 2.4828105 -2.0843380 0.7117413 + 13 14 15 16 17 + 1 -0.0502460 0.3007024 -0.7174344 -0.0862693 -2.3139138 + 2 -2.2169287 0.0370395 0.6551250 2.1170032 0.2551514 + 3 0.4328032 -2.4511556 2.1091285 -0.7323403 -0.5464706 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552767 1.6677824 5.7424518 -1.3929498 -5.7466289 -5.9257862 + 2 6.6857605 0.4938903 -5.3019867 2.5643297 5.3867126 -13.5804505 + 3 -1.1522690 3.8256826 -1.0492084 -5.0832280 0.9418076 3.6177024 + 7 8 9 10 11 12 + 1 2.1286040 0.3101058 -0.4989111 -0.1500254 0.8714109 2.2058312 + 2 0.9376189 0.8174685 2.0816214 0.0017834 -0.4864450 -0.4476936 + 3 0.3332770 -2.1025727 0.7466295 2.4828105 -2.0843380 0.7117413 + 13 14 15 16 17 + 1 -0.0502460 0.3007024 -0.7174344 -0.0862693 -2.3139138 + 2 -2.2169287 0.0370395 0.6551250 2.1170032 0.2551514 + 3 0.4328032 -2.4511556 2.1091285 -0.7323403 -0.5464706 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4900384 -6.4003065 -8.5869026 4.2646640 9.5620906 12.0347977 + 2 -8.9346072 -2.0369932 6.9462538 -8.3931164 -7.2725240 28.5938276 + 3 0.9804582 -5.7005041 2.2013707 9.8026683 -1.3825599 -8.6264997 + 7 8 9 10 11 12 + 1 -6.3871792 -0.1861087 2.4787279 1.6122838 -2.0108680 -6.3751865 + 2 -2.2583589 -1.9097537 -5.7923632 0.3421068 1.0837499 1.0144504 + 3 -1.0067565 6.2057175 -2.0924394 -7.7947977 6.1955752 -2.1463410 + 13 14 15 16 17 + 1 1.1839924 -1.9980563 1.2303780 -0.7880993 6.8558112 + 2 6.5049244 0.1239197 -1.6737789 -6.1350003 -0.2027368 + 3 -1.3054023 7.1669079 -6.4230920 2.0679934 1.8577015 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784890 0.1145514 -0.2133027 0.0401044 0.1442503 -0.2045376 + 2 -0.3322598 0.0798896 0.2555519 0.7024851 -0.2209156 -0.9311894 + 3 0.0911395 -0.1148494 -0.0063326 -0.1995020 -0.0269140 0.4426694 + 7 8 9 10 11 12 + 1 0.4845330 -0.0518791 -0.2734343 -0.1604631 0.0654555 0.4532014 + 2 0.0960221 0.0486536 0.3715985 -0.0335093 -0.0056943 -0.0134664 + 3 0.0942616 -0.4616920 0.1756894 0.4728697 -0.4687205 0.1846559 + 13 14 15 16 17 + 1 -0.2052323 0.1991399 0.0024767 0.1718462 -0.4882208 + 2 -0.4410496 0.0058995 0.0524858 0.4208125 -0.0553144 + 3 0.1103837 -0.4434553 0.4804737 -0.1708470 -0.1598300 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007148 4.6428055 3.0176496 -2.9174816 -3.9302877 -5.9318802 + 2 2.5203235 1.4768210 -1.8521489 5.2193829 2.0588222 -14.2042288 + 3 0.0986312 1.9616670 -1.1477588 -4.5380082 0.4611300 4.6277411 + 7 8 9 10 11 12 + 1 3.8578266 -0.0806907 -1.7533450 -1.3319304 1.0864055 3.7955102 + 2 1.2418656 1.0536980 3.4043667 -0.3170273 -0.5943190 -0.5563250 + 3 0.5952647 -3.7216727 1.2000997 4.9280190 -3.7236142 1.2818502 + 13 14 15 16 17 + 1 -0.9633295 1.5323451 -0.5158754 0.7309347 -4.1393716 + 2 -3.9244251 -0.1677240 0.9767965 3.6704749 -0.0063532 + 3 0.7810518 -4.3492428 3.9178778 -1.1937074 -1.1793282 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007148 4.6428055 3.0176496 -2.9174816 -3.9302877 -5.9318802 + 2 2.5203235 1.4768210 -1.8521489 5.2193829 2.0588222 -14.2042288 + 3 0.0986312 1.9616670 -1.1477588 -4.5380082 0.4611300 4.6277411 + 7 8 9 10 11 12 + 1 3.8578266 -0.0806907 -1.7533450 -1.3319304 1.0864055 3.7955102 + 2 1.2418656 1.0536980 3.4043667 -0.3170273 -0.5943190 -0.5563250 + 3 0.5952647 -3.7216727 1.2000997 4.9280190 -3.7236142 1.2818502 + 13 14 15 16 17 + 1 -0.9633295 1.5323451 -0.5158754 0.7309347 -4.1393716 + 2 -3.9244251 -0.1677240 0.9767965 3.6704749 -0.0063532 + 3 0.7810518 -4.3492428 3.9178778 -1.1937074 -1.1793282 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124366 -0.0248842 0.0401102 0.0058250 -0.0294648 0.0273763 + 2 0.0607977 -0.0137035 -0.0475266 -0.0930936 0.0479172 0.1220167 + 3 -0.0179857 0.0280196 0.0019162 0.0180629 0.0065245 -0.0615929 + 7 8 9 10 11 12 + 1 -0.0837455 0.0085770 0.0469679 0.0301193 -0.0124164 -0.0793726 + 2 -0.0171614 -0.0100591 -0.0651634 0.0066598 0.0026026 0.0030205 + 3 -0.0160412 0.0802175 -0.0299614 -0.0888805 0.0811212 -0.0319229 + 13 14 15 16 17 + 1 0.0348306 -0.0341356 0.0004595 -0.0283831 0.0856999 + 2 0.0774513 0.0008939 -0.0106305 -0.0732908 0.0092693 + 3 -0.0188840 0.0769377 -0.0843794 0.0289146 0.0279337 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000993 -0.0000513 0.0000063 0.0001619 -0.0000405 -0.0000299 + 2 0.0000147 -0.0000956 0.0001435 -0.0000124 0.0000125 -0.0000244 + 3 -0.0000258 0.0000156 -0.0000129 -0.0000070 -0.0000119 0.0000204 + 7 8 9 10 11 12 + 1 0.0000390 0.0000043 0.0000054 -0.0000159 -0.0000126 -0.0000163 + 2 -0.0000137 0.0000072 0.0000600 0.0000134 -0.0001058 -0.0000140 + 3 0.0000056 -0.0000024 0.0000178 0.0000209 0.0000237 -0.0000165 + 13 14 15 16 17 + 1 0.0000153 -0.0000045 0.0000044 0.0000291 0.0000048 + 2 -0.0000278 0.0000287 -0.0000021 -0.0000004 0.0000163 + 3 -0.0000477 -0.0000081 0.0000086 0.0000134 0.0000063 + Max gradient component = 1.619E-04 + RMS gradient = 4.401E-05 + Gradient time: CPU 121.42 s wall 121.55 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1637385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4787059528 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1856520740 8.21E-06 + 2 -272.1857892663 1.33E-06 + 3 -272.1857892885 8.08E-07 + 4 -272.1857892965 2.07E-07 + 5 -272.1857892969 1.13E-07 + 6 -272.1857892965 3.44E-08 + 7 -272.1857892968 7.27E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 800.37 s wall 810.55 s + SCF energy in the final basis set = -272.1857892968 + Total energy in the final basis set = -272.1857892968 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.725 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.014 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.178 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.394 5.415 5.466 5.517 5.564 5.593 5.604 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.969 24.140 24.160 24.268 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.433 1.446 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.561 + 1.579 1.588 1.608 1.624 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.601 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.022 4.045 4.064 4.103 4.120 4.136 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.627 5.641 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.164 24.285 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680177 -0.028830 + 2 C -0.194547 0.649746 + 3 C -0.600800 -0.026642 + 4 C -0.048027 -0.067776 + 5 C -0.619212 0.004105 + 6 O -0.299243 0.367997 + 7 H 0.208389 0.041677 + 8 H 0.247253 0.012934 + 9 H 0.215260 0.002980 + 10 H 0.287799 -0.036757 + 11 H 0.195937 0.006770 + 12 H 0.197042 0.028570 + 13 H 0.226176 0.005732 + 14 H 0.230115 0.027271 + 15 H 0.227902 0.005100 + 16 H 0.195970 0.000959 + 17 H 0.210163 0.006165 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9548 Y -2.8578 Z 0.4031 + Tot 3.4858 + Quadrupole Moments (Debye-Ang) + XX -39.5984 XY -3.9884 YY -43.8461 + XZ 1.1497 YZ 0.6612 ZZ -39.0447 + Octopole Moments (Debye-Ang^2) + XXX 1.6687 XXY -4.1312 XYY -6.1027 + YYY -3.0009 XXZ 0.8094 XYZ 1.2801 + YYZ -0.0491 XZZ 1.0538 YZZ 1.0515 + ZZZ -0.6258 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5844 XXXY -0.4680 XXYY -157.6032 + XYYY -4.3260 YYYY -354.2982 XXXZ 9.5081 + XXYZ 1.7240 XYYZ 1.6397 YYYZ -0.8928 + XXZZ -107.0371 XYZZ 0.4892 YYZZ -74.8627 + XZZZ -2.9632 YZZZ 0.7908 ZZZZ -90.8249 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553350 1.6680544 5.7428573 -1.3928595 -5.7465881 -5.9257394 + 2 6.6855617 0.4937211 -5.3005981 2.5643681 5.3867117 -13.5803825 + 3 -1.1523084 3.8253817 -1.0515515 -5.0831910 0.9418151 3.6177449 + 7 8 9 10 11 12 + 1 2.1285969 0.3101164 -0.4989054 -0.1500118 0.8705007 2.2057670 + 2 0.9375938 0.8174405 2.0816096 0.0017809 -0.4876341 -0.4476417 + 3 0.3332700 -2.1025567 0.7466268 2.4827913 -2.0817144 0.7116802 + 13 14 15 16 17 + 1 -0.0502353 0.3007145 -0.7174289 -0.0862632 -2.3139106 + 2 -2.2168621 0.0370534 0.6551246 2.1170010 0.2551523 + 3 0.4328285 -2.4511363 2.1091276 -0.7323385 -0.5464691 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553350 1.6680544 5.7428573 -1.3928595 -5.7465881 -5.9257394 + 2 6.6855617 0.4937211 -5.3005981 2.5643681 5.3867117 -13.5803825 + 3 -1.1523084 3.8253817 -1.0515515 -5.0831910 0.9418151 3.6177449 + 7 8 9 10 11 12 + 1 2.1285969 0.3101164 -0.4989054 -0.1500118 0.8705007 2.2057670 + 2 0.9375938 0.8174405 2.0816096 0.0017809 -0.4876341 -0.4476417 + 3 0.3332700 -2.1025567 0.7466268 2.4827913 -2.0817144 0.7116802 + 13 14 15 16 17 + 1 -0.0502353 0.3007145 -0.7174289 -0.0862632 -2.3139106 + 2 -2.2168621 0.0370534 0.6551246 2.1170010 0.2551523 + 3 0.4328285 -2.4511363 2.1091276 -0.7323385 -0.5464691 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4898828 -6.3993041 -8.5907778 4.2643401 9.5620670 12.0347371 + 2 -8.9344476 -2.0360709 6.9389278 -8.3934078 -7.2723389 28.5936634 + 3 0.9803426 -5.7029364 2.2070806 9.8024684 -1.3825961 -8.6266127 + 7 8 9 10 11 12 + 1 -6.3871561 -0.1861001 2.4787888 1.6123333 -2.0078847 -6.3752059 + 2 -2.2583231 -1.9097751 -5.7922941 0.3418265 1.0909507 1.0141629 + 3 -1.0068124 6.2057316 -2.0924394 -7.7948906 6.1933551 -2.1478690 + 13 14 15 16 17 + 1 1.1841034 -1.9981137 1.2303599 -0.7881231 6.8558186 + 2 6.5046634 0.1239656 -1.6737839 -6.1349638 -0.2027553 + 3 -1.3042902 7.1668498 -6.4230785 2.0680028 1.8576945 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785085 0.1144729 -0.2130077 0.0401124 0.1442503 -0.2045381 + 2 -0.3322388 0.0797926 0.2561349 0.7025092 -0.2209306 -0.9311877 + 3 0.0911527 -0.1146587 -0.0069552 -0.1994833 -0.0269141 0.4426700 + 7 8 9 10 11 12 + 1 0.4845337 -0.0518813 -0.2734400 -0.1604715 0.0652734 0.4531935 + 2 0.0960235 0.0486592 0.3715954 -0.0334857 -0.0062959 -0.0134445 + 3 0.0942671 -0.4616925 0.1756916 0.4728830 -0.4684209 0.1847806 + 13 14 15 16 17 + 1 -0.2052310 0.1991399 0.0024773 0.1718482 -0.4882235 + 2 -0.4410107 0.0058953 0.0524862 0.4208106 -0.0553129 + 3 0.1103377 -0.4434533 0.4804739 -0.1708486 -0.1598302 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9005148 4.6416024 3.0209294 -2.9172586 -3.9303057 -5.9318650 + 2 2.5203485 1.4761594 -1.8467522 5.2196146 2.0586504 -14.2041331 + 3 0.0987755 1.9641817 -1.1511286 -4.5378652 0.4611600 4.6278113 + 7 8 9 10 11 12 + 1 3.8578100 -0.0807080 -1.7534071 -1.3319803 1.0844184 3.7956075 + 2 1.2418533 1.0537410 3.4043128 -0.3167737 -0.5997740 -0.5561071 + 3 0.5953230 -3.7217018 1.2001014 4.9281186 -3.7236969 1.2833167 + 13 14 15 16 17 + 1 -0.9634561 1.5323912 -0.5158636 0.7309506 -4.1393798 + 2 -3.9242667 -0.1677802 0.9768019 3.6704420 -0.0063371 + 3 0.7799830 -4.3492039 3.9178650 -1.1937172 -1.1793225 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9005148 4.6416024 3.0209294 -2.9172586 -3.9303057 -5.9318650 + 2 2.5203485 1.4761594 -1.8467522 5.2196146 2.0586504 -14.2041331 + 3 0.0987755 1.9641817 -1.1511286 -4.5378652 0.4611600 4.6278113 + 7 8 9 10 11 12 + 1 3.8578100 -0.0807080 -1.7534071 -1.3319803 1.0844184 3.7956075 + 2 1.2418533 1.0537410 3.4043128 -0.3167737 -0.5997740 -0.5561071 + 3 0.5953230 -3.7217018 1.2001014 4.9281186 -3.7236969 1.2833167 + 13 14 15 16 17 + 1 -0.9634561 1.5323912 -0.5158636 0.7309506 -4.1393798 + 2 -3.9242667 -0.1677802 0.9768019 3.6704420 -0.0063371 + 3 0.7799830 -4.3492039 3.9178650 -1.1937172 -1.1793225 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124404 -0.0248644 0.0400510 0.0058240 -0.0294641 0.0273768 + 2 0.0607950 -0.0136943 -0.0476388 -0.0930970 0.0479201 0.1220162 + 3 -0.0179873 0.0279752 0.0020161 0.0180609 0.0065243 -0.0615931 + 7 8 9 10 11 12 + 1 -0.0837457 0.0085774 0.0469690 0.0301205 -0.0123821 -0.0793760 + 2 -0.0171617 -0.0100602 -0.0651628 0.0066554 0.0027202 0.0030164 + 3 -0.0160422 0.0802184 -0.0299615 -0.0888821 0.0810820 -0.0319500 + 13 14 15 16 17 + 1 0.0348324 -0.0341355 0.0004594 -0.0283833 0.0857001 + 2 0.0774490 0.0008946 -0.0106306 -0.0732904 0.0092690 + 3 -0.0188675 0.0769374 -0.0843793 0.0289149 0.0279337 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001011 -0.0000388 0.0000521 0.0001583 -0.0000405 -0.0000286 + 2 0.0000189 -0.0000922 0.0000736 -0.0000129 0.0000127 -0.0000236 + 3 -0.0000250 -0.0000564 -0.0005385 -0.0000101 -0.0000108 0.0000203 + 7 8 9 10 11 12 + 1 0.0000388 0.0000045 0.0000054 -0.0000099 -0.0000743 -0.0000139 + 2 -0.0000141 0.0000054 0.0000608 0.0000034 -0.0000331 -0.0000140 + 3 0.0000054 -0.0000010 0.0000189 0.0000202 0.0006049 -0.0000414 + 13 14 15 16 17 + 1 0.0000134 -0.0000036 0.0000040 0.0000292 0.0000049 + 2 -0.0000271 0.0000288 -0.0000019 -0.0000006 0.0000161 + 3 -0.0000086 -0.0000063 0.0000087 0.0000134 0.0000064 + Max gradient component = 6.049E-04 + RMS gradient = 1.201E-04 + Gradient time: CPU 122.63 s wall 122.60 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1617385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4865831395 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1860285686 1.64E-05 + 2 -272.1857891950 2.67E-06 + 3 -272.1857892790 1.64E-06 + 4 -272.1857893092 5.78E-07 + 5 -272.1857893125 2.09E-07 + 6 -272.1857893130 5.33E-08 + 7 -272.1857893133 1.48E-08 + 8 -272.1857893127 3.36E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 915.56 s wall 924.07 s + SCF energy in the final basis set = -272.1857893127 + Total energy in the final basis set = -272.1857893127 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.410 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.595 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.414 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.849 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.037 4.056 4.083 4.120 4.127 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.307 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.606 5.621 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.394 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.527 1.544 1.553 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.738 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.171 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.346 4.353 4.389 4.389 4.406 4.432 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.513 5.536 5.568 5.595 5.608 + 5.628 5.643 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680086 -0.028833 + 2 C -0.193807 0.649736 + 3 C -0.602326 -0.026618 + 4 C -0.048189 -0.067762 + 5 C -0.619091 0.004106 + 6 O -0.299248 0.368007 + 7 H 0.208369 0.041678 + 8 H 0.247226 0.012933 + 9 H 0.215278 0.002979 + 10 H 0.287788 -0.036748 + 11 H 0.196786 0.006716 + 12 H 0.197021 0.028588 + 13 H 0.226147 0.005728 + 14 H 0.230101 0.027266 + 15 H 0.227905 0.005101 + 16 H 0.195966 0.000959 + 17 H 0.210161 0.006165 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9553 Y -2.8577 Z 0.4042 + Tot 3.4862 + Quadrupole Moments (Debye-Ang) + XX -39.5958 XY -3.9887 YY -43.8446 + XZ 1.1473 YZ 0.6625 ZZ -39.0437 + Octopole Moments (Debye-Ang^2) + XXX 1.6558 XXY -4.1285 XYY -6.1061 + YYY -2.9952 XXZ 0.8184 XYZ 1.2776 + YYZ -0.0437 XZZ 1.0516 YZZ 1.0528 + ZZZ -0.6174 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5437 XXXY -0.4803 XXYY -157.5952 + XYYY -4.3371 YYYY -354.2859 XXXZ 9.4730 + XXYZ 1.7339 XYYZ 1.6291 YYYZ -0.8764 + XXZZ -107.0259 XYZZ 0.4873 YYZZ -74.8538 + XZZZ -2.9784 YZZZ 0.7993 ZZZZ -90.7933 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553001 1.6677381 5.7420153 -1.3929524 -5.7466196 -5.9258715 + 2 6.6857286 0.4941142 -5.3008561 2.5643930 5.3867291 -13.5803987 + 3 -1.1523966 3.8255902 -1.0465972 -5.0832899 0.9417828 3.6176761 + 7 8 9 10 11 12 + 1 2.1286015 0.3101167 -0.4989090 -0.1500310 0.8719168 2.2058973 + 2 0.9376168 0.8174395 2.0816203 0.0017977 -0.4878879 -0.4476450 + 3 0.3332610 -2.1025878 0.7466215 2.4828129 -2.0867175 0.7118059 + 13 14 15 16 17 + 1 -0.0503126 0.3007238 -0.7174348 -0.0862659 -2.3139127 + 2 -2.2169861 0.0370501 0.6551279 2.1170034 0.2551531 + 3 0.4329018 -2.4511716 2.1091262 -0.7323445 -0.5464730 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553001 1.6677381 5.7420153 -1.3929524 -5.7466196 -5.9258715 + 2 6.6857286 0.4941142 -5.3008561 2.5643930 5.3867291 -13.5803987 + 3 -1.1523966 3.8255902 -1.0465972 -5.0832899 0.9417828 3.6176761 + 7 8 9 10 11 12 + 1 2.1286015 0.3101167 -0.4989090 -0.1500310 0.8719168 2.2058973 + 2 0.9376168 0.8174395 2.0816203 0.0017977 -0.4878879 -0.4476450 + 3 0.3332610 -2.1025878 0.7466215 2.4828129 -2.0867175 0.7118059 + 13 14 15 16 17 + 1 -0.0503126 0.3007238 -0.7174348 -0.0862659 -2.3139127 + 2 -2.2169861 0.0370501 0.6551279 2.1170034 0.2551531 + 3 0.4329018 -2.4511716 2.1091262 -0.7323445 -0.5464730 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4901988 -6.4001087 -8.5852160 4.2653171 9.5611689 12.0349077 + 2 -8.9338210 -2.0363300 6.9373369 -8.3939171 -7.2720464 28.5936191 + 3 0.9799185 -5.6972236 2.1935025 9.8017725 -1.3822545 -8.6266198 + 7 8 9 10 11 12 + 1 -6.3871459 -0.1859953 2.4787167 1.6124448 -2.0123214 -6.3751199 + 2 -2.2584394 -1.9099438 -5.7921664 0.3419611 1.0927677 1.0142712 + 3 -1.0068209 6.2058057 -2.0923649 -7.7948430 6.1971557 -2.1452194 + 13 14 15 16 17 + 1 1.1836030 -1.9981519 1.2304043 -0.7881275 6.8558229 + 2 6.5043378 0.1238605 -1.6737839 -6.1349590 -0.2027473 + 3 -1.3024142 7.1669454 -6.4230734 2.0680417 1.8576916 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784786 0.1145830 -0.2135765 0.0401122 0.1443075 -0.2045341 + 2 -0.3323662 0.0797861 0.2563362 0.7025246 -0.2209477 -0.9311835 + 3 0.0912065 -0.1151792 -0.0055267 -0.1994296 -0.0269300 0.4426842 + 7 8 9 10 11 12 + 1 0.4845339 -0.0518901 -0.2734336 -0.1604759 0.0655871 0.4532096 + 2 0.0960292 0.0486713 0.3715855 -0.0335035 -0.0063525 -0.0134615 + 3 0.0942688 -0.4617023 0.1756852 0.4728844 -0.4690201 0.1845587 + 13 14 15 16 17 + 1 -0.2051887 0.1991454 0.0024741 0.1718476 -0.4882228 + 2 -0.4410029 0.0059025 0.0524863 0.4208100 -0.0553139 + 3 0.1101648 -0.4434581 0.4804732 -0.1708502 -0.1598297 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9008429 4.6426221 3.0165856 -2.9181456 -3.9294202 -5.9319088 + 2 2.5196648 1.4760240 -1.8451212 5.2200900 2.0583533 -14.2040775 + 3 0.0992386 1.9587331 -1.1425914 -4.5371098 0.4608614 4.6278748 + 7 8 9 10 11 12 + 1 3.8577945 -0.0808054 -1.7533365 -1.3320701 1.0872974 3.7953625 + 2 1.2419426 1.0539031 3.4041817 -0.3169037 -0.6012549 -0.5561998 + 3 0.5953396 -3.7217362 1.2000363 4.9280450 -3.7231850 1.2807625 + 13 14 15 16 17 + 1 -0.9629097 1.5324145 -0.5158988 0.7309584 -4.1393827 + 2 -3.9238136 -0.1676776 0.9767980 3.6704355 -0.0063448 + 3 0.7781964 -4.3492623 3.9178620 -1.1937488 -1.1793161 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9008429 4.6426221 3.0165856 -2.9181456 -3.9294202 -5.9319088 + 2 2.5196648 1.4760240 -1.8451212 5.2200900 2.0583533 -14.2040775 + 3 0.0992386 1.9587331 -1.1425914 -4.5371098 0.4608614 4.6278748 + 7 8 9 10 11 12 + 1 3.8577945 -0.0808054 -1.7533365 -1.3320701 1.0872974 3.7953625 + 2 1.2419426 1.0539031 3.4041817 -0.3169037 -0.6012549 -0.5561998 + 3 0.5953396 -3.7217362 1.2000363 4.9280450 -3.7231850 1.2807625 + 13 14 15 16 17 + 1 -0.9629097 1.5324145 -0.5158988 0.7309584 -4.1393827 + 2 -3.9238136 -0.1676776 0.9767980 3.6704355 -0.0063448 + 3 0.7781964 -4.3492623 3.9178620 -1.1937488 -1.1793161 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124343 -0.0248849 0.0401438 0.0058319 -0.0294770 0.0273754 + 2 0.0608105 -0.0136867 -0.0476653 -0.0931024 0.0479242 0.1220152 + 3 -0.0179954 0.0280635 0.0017753 0.0180499 0.0065275 -0.0615955 + 7 8 9 10 11 12 + 1 -0.0837453 0.0085789 0.0469678 0.0301215 -0.0124383 -0.0793690 + 2 -0.0171625 -0.0100614 -0.0651607 0.0066581 0.0027320 0.0030180 + 3 -0.0160425 0.0802193 -0.0299604 -0.0888814 0.0811684 -0.0319020 + 13 14 15 16 17 + 1 0.0348221 -0.0341376 0.0004599 -0.0283835 0.0857001 + 2 0.0774390 0.0008935 -0.0106305 -0.0732902 0.0092692 + 3 -0.0188343 0.0769382 -0.0843792 0.0289152 0.0279336 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001001 -0.0000504 -0.0000479 0.0001631 -0.0000404 -0.0000312 + 2 0.0000167 -0.0000924 0.0000306 -0.0000119 0.0000125 -0.0000254 + 3 -0.0000284 -0.0000161 0.0005625 -0.0000068 -0.0000127 0.0000198 + 7 8 9 10 11 12 + 1 0.0000387 0.0000047 0.0000054 -0.0000107 0.0000416 -0.0000195 + 2 -0.0000134 0.0000087 0.0000605 0.0000097 0.0000043 -0.0000170 + 3 0.0000059 -0.0000014 0.0000176 0.0000178 -0.0005987 0.0000056 + 13 14 15 16 17 + 1 0.0000142 -0.0000059 0.0000047 0.0000291 0.0000047 + 2 -0.0000258 0.0000290 -0.0000022 -0.0000004 0.0000163 + 3 0.0000145 -0.0000084 0.0000088 0.0000134 0.0000064 + Max gradient component = 5.987E-04 + RMS gradient = 1.207E-04 + Gradient time: CPU 121.49 s wall 121.35 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6732107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4868127454 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858151800 1.23E-05 + 2 -272.1857893615 1.88E-06 + 3 -272.1857894056 1.01E-06 + 4 -272.1857894183 1.86E-07 + 5 -272.1857894190 9.21E-08 + 6 -272.1857894188 4.42E-08 + 7 -272.1857894194 1.22E-08 + 8 -272.1857894196 2.67E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 915.12 s wall 918.56 s + SCF energy in the final basis set = -272.1857894196 + Total energy in the final basis set = -272.1857894196 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.410 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.357 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.879 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.037 4.056 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.307 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.467 5.517 5.565 5.593 5.605 5.621 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.341 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.662 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.346 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.513 5.537 5.568 5.595 5.608 + 5.629 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680026 -0.028837 + 2 C -0.194255 0.649796 + 3 C -0.601823 -0.026604 + 4 C -0.048108 -0.067761 + 5 C -0.619153 0.004105 + 6 O -0.299256 0.367998 + 7 H 0.208375 0.041677 + 8 H 0.247239 0.012934 + 9 H 0.215270 0.002981 + 10 H 0.287794 -0.036758 + 11 H 0.196302 0.006738 + 12 H 0.197344 0.028493 + 13 H 0.226165 0.005742 + 14 H 0.230102 0.027268 + 15 H 0.227900 0.005101 + 16 H 0.195966 0.000959 + 17 H 0.210163 0.006167 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9557 Y -2.8577 Z 0.4034 + Tot 3.4862 + Quadrupole Moments (Debye-Ang) + XX -39.5958 XY -3.9891 YY -43.8448 + XZ 1.1492 YZ 0.6614 ZZ -39.0431 + Octopole Moments (Debye-Ang^2) + XXX 1.6531 XXY -4.1277 XYY -6.1087 + YYY -2.9953 XXZ 0.8123 XYZ 1.2799 + YYZ -0.0472 XZZ 1.0487 YZZ 1.0536 + ZZZ -0.6226 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5173 XXXY -0.4832 XXYY -157.5858 + XYYY -4.3438 YYYY -354.2871 XXXZ 9.4947 + XXYZ 1.7269 XYYZ 1.6369 YYYZ -0.8865 + XXZZ -107.0192 XYZZ 0.4839 YYZZ -74.8565 + XZZZ -2.9664 YZZZ 0.7935 ZZZZ -90.8076 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553380 1.6677050 5.7405378 -1.3929590 -5.7466252 -5.9258778 + 2 6.6857292 0.4941509 -5.3007761 2.5643980 5.3867363 -13.5804003 + 3 -1.1523681 3.8254948 -1.0504686 -5.0832572 0.9417966 3.6177032 + 7 8 9 10 11 12 + 1 2.1286122 0.3101195 -0.4989062 -0.1500361 0.8712207 2.2081022 + 2 0.9376104 0.8174476 2.0816213 0.0018050 -0.4877603 -0.4479141 + 3 0.3332650 -2.1025769 0.7466241 2.4828174 -2.0842779 0.7132409 + 13 14 15 16 17 + 1 -0.0503283 0.3007129 -0.7174350 -0.0862666 -2.3139140 + 2 -2.2169905 0.0370547 0.6551287 2.1170052 0.2551540 + 3 0.4328529 -2.4511602 2.1091278 -0.7323422 -0.5464715 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553380 1.6677050 5.7405378 -1.3929590 -5.7466252 -5.9258778 + 2 6.6857292 0.4941509 -5.3007761 2.5643980 5.3867363 -13.5804003 + 3 -1.1523681 3.8254948 -1.0504686 -5.0832572 0.9417966 3.6177032 + 7 8 9 10 11 12 + 1 2.1286122 0.3101195 -0.4989062 -0.1500361 0.8712207 2.2081022 + 2 0.9376104 0.8174476 2.0816213 0.0018050 -0.4877603 -0.4479141 + 3 0.3332650 -2.1025769 0.7466241 2.4828174 -2.0842779 0.7132409 + 13 14 15 16 17 + 1 -0.0503283 0.3007129 -0.7174350 -0.0862666 -2.3139140 + 2 -2.2169905 0.0370547 0.6551287 2.1170052 0.2551540 + 3 0.4328529 -2.4511602 2.1091278 -0.7323422 -0.5464715 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4907138 -6.4001191 -8.5837690 4.2649592 9.5615624 12.0350421 + 2 -8.9333730 -2.0368539 6.9369577 -8.3936655 -7.2721973 28.5936601 + 3 0.9796866 -5.6999661 2.2044290 9.8022820 -1.3824628 -8.6266849 + 7 8 9 10 11 12 + 1 -6.3871741 -0.1860147 2.4787130 1.6124272 -2.0100589 -6.3773010 + 2 -2.2583863 -1.9099082 -5.7921878 0.3418820 1.0918234 1.0154542 + 3 -1.0068287 6.2058268 -2.0923770 -7.7948792 6.1952740 -2.1500527 + 13 14 15 16 17 + 1 1.1824215 -1.9980650 1.2303975 -0.7881161 6.8558089 + 2 6.5044250 0.1238500 -1.6737946 -6.1349606 -0.2027253 + 3 -1.3038678 7.1669813 -6.4230795 2.0680190 1.8576999 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784408 0.1146378 -0.2138371 0.0401058 0.1442877 -0.2045437 + 2 -0.3323917 0.0797766 0.2563816 0.7025158 -0.2209394 -0.9311852 + 3 0.0912140 -0.1149448 -0.0066240 -0.1994614 -0.0269192 0.4426813 + 7 8 9 10 11 12 + 1 0.4845343 -0.0518897 -0.2734344 -0.1604771 0.0654525 0.4534596 + 2 0.0960262 0.0486707 0.3715873 -0.0334929 -0.0063223 -0.0135088 + 3 0.0942688 -0.4617024 0.1756872 0.4728838 -0.4687129 0.1850029 + 13 14 15 16 17 + 1 -0.2050935 0.1991374 0.0024749 0.1718473 -0.4882209 + 2 -0.4410009 0.0059029 0.0524865 0.4208088 -0.0553152 + 3 0.1102933 -0.4434603 0.4804725 -0.1708487 -0.1598299 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9012886 4.6425833 3.0164288 -2.9177729 -3.9297947 -5.9320279 + 2 2.5192346 1.4765329 -1.8448546 5.2198396 2.0584901 -14.2041133 + 3 0.0994396 1.9613479 -1.1494689 -4.5376258 0.4610476 4.6279154 + 7 8 9 10 11 12 + 1 3.8578126 -0.0807892 -1.7533345 -1.3320442 1.0857856 3.7956424 + 2 1.2418987 1.0538581 3.4042010 -0.3168439 -0.6004812 -0.5570697 + 3 0.5953427 -3.7217681 1.2000449 4.9280793 -3.7233984 1.2839664 + 13 14 15 16 17 + 1 -0.9618103 1.5323465 -0.5158928 0.7309479 -4.1393693 + 2 -3.9238985 -0.1676720 0.9768079 3.6704364 -0.0063663 + 3 0.7795725 -4.3493069 3.9178672 -1.1937296 -1.1793258 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9012886 4.6425833 3.0164288 -2.9177729 -3.9297947 -5.9320279 + 2 2.5192346 1.4765329 -1.8448546 5.2198396 2.0584901 -14.2041133 + 3 0.0994396 1.9613479 -1.1494689 -4.5376258 0.4610476 4.6279154 + 7 8 9 10 11 12 + 1 3.8578126 -0.0807892 -1.7533345 -1.3320442 1.0857856 3.7956424 + 2 1.2418987 1.0538581 3.4042010 -0.3168439 -0.6004812 -0.5570697 + 3 0.5953427 -3.7217681 1.2000449 4.9280793 -3.7233984 1.2839664 + 13 14 15 16 17 + 1 -0.9618103 1.5323465 -0.5158928 0.7309479 -4.1393693 + 2 -3.9238985 -0.1676720 0.9768079 3.6704364 -0.0063663 + 3 0.7795725 -4.3493069 3.9178672 -1.1937296 -1.1793258 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124278 -0.0248862 0.0401751 0.0058280 -0.0294718 0.0273771 + 2 0.0608172 -0.0136929 -0.0476706 -0.0930995 0.0479224 0.1220156 + 3 -0.0179978 0.0280220 0.0019660 0.0180569 0.0065253 -0.0615954 + 7 8 9 10 11 12 + 1 -0.0837455 0.0085788 0.0469679 0.0301212 -0.0124098 -0.0794052 + 2 -0.0171616 -0.0100613 -0.0651610 0.0066570 0.0027254 0.0030278 + 3 -0.0160426 0.0802195 -0.0299605 -0.0888812 0.0811229 -0.0319847 + 13 14 15 16 17 + 1 0.0348022 -0.0341358 0.0004598 -0.0283833 0.0856998 + 2 0.0774395 0.0008933 -0.0106306 -0.0732902 0.0092695 + 3 -0.0188587 0.0769387 -0.0843792 0.0289150 0.0279337 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001002 -0.0000792 -0.0004644 0.0001611 -0.0000416 -0.0000303 + 2 0.0000163 -0.0000864 0.0000379 -0.0000116 0.0000121 -0.0000230 + 3 -0.0000258 -0.0000462 -0.0001665 -0.0000055 -0.0000125 0.0000196 + 7 8 9 10 11 12 + 1 0.0000394 0.0000047 0.0000058 -0.0000090 -0.0000100 0.0004980 + 2 -0.0000125 0.0000068 0.0000609 0.0000071 -0.0000149 -0.0000105 + 3 0.0000053 -0.0000011 0.0000187 0.0000201 0.0000076 0.0001728 + 13 14 15 16 17 + 1 -0.0000084 -0.0000041 0.0000044 0.0000292 0.0000046 + 2 -0.0000253 0.0000289 -0.0000021 -0.0000003 0.0000167 + 3 -0.0000078 -0.0000074 0.0000088 0.0000134 0.0000065 + Max gradient component = 4.980E-04 + RMS gradient = 1.075E-04 + Gradient time: CPU 122.17 s wall 122.25 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6752107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4784759058 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1855044771 1.49E-05 + 2 -272.1857892531 2.39E-06 + 3 -272.1857893236 1.60E-06 + 4 -272.1857893551 4.75E-07 + 5 -272.1857893569 2.02E-07 + 6 -272.1857893572 7.31E-08 + 7 -272.1857893575 1.54E-08 + 8 -272.1857893573 4.89E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 913.80 s wall 923.83 s + SCF energy in the final basis set = -272.1857893573 + Total energy in the final basis set = -272.1857893573 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.014 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.178 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.394 5.415 5.466 5.517 5.564 5.593 5.604 5.619 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.969 24.140 24.160 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.561 + 1.579 1.588 1.608 1.624 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.601 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.022 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.189 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.636 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.627 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.164 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680236 -0.028827 + 2 C -0.194100 0.649687 + 3 C -0.601302 -0.026655 + 4 C -0.048108 -0.067778 + 5 C -0.619151 0.004105 + 6 O -0.299234 0.368007 + 7 H 0.208384 0.041678 + 8 H 0.247240 0.012933 + 9 H 0.215268 0.002978 + 10 H 0.287793 -0.036747 + 11 H 0.196419 0.006748 + 12 H 0.196718 0.028664 + 13 H 0.226158 0.005717 + 14 H 0.230114 0.027269 + 15 H 0.227907 0.005100 + 16 H 0.195970 0.000959 + 17 H 0.210162 0.006163 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9544 Y -2.8579 Z 0.4040 + Tot 3.4857 + Quadrupole Moments (Debye-Ang) + XX -39.5984 XY -3.9879 YY -43.8460 + XZ 1.1477 YZ 0.6623 ZZ -39.0452 + Octopole Moments (Debye-Ang^2) + XXX 1.6715 XXY -4.1321 XYY -6.1001 + YYY -3.0009 XXZ 0.8155 XYZ 1.2778 + YYZ -0.0456 XZZ 1.0567 YZZ 1.0507 + ZZZ -0.6205 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.6109 XXXY -0.4650 XXYY -157.6126 + XYYY -4.3193 YYYY -354.2969 XXXZ 9.4864 + XXYZ 1.7310 XYYZ 1.6318 YYYZ -0.8827 + XXZZ -107.0438 XYZZ 0.4926 YYZZ -74.8600 + XZZZ -2.9752 YZZZ 0.7966 ZZZZ -90.8107 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552971 1.6680875 5.7443326 -1.3928530 -5.7465825 -5.9257331 + 2 6.6855611 0.4936845 -5.3006777 2.5643631 5.3867045 -13.5803808 + 3 -1.1523368 3.8254772 -1.0476911 -5.0832237 0.9418013 3.6177178 + 7 8 9 10 11 12 + 1 2.1285862 0.3101136 -0.4989082 -0.1500068 0.8711954 2.2035658 + 2 0.9376002 0.8174325 2.0816086 0.0017737 -0.4877622 -0.4473727 + 3 0.3332659 -2.1025677 0.7466242 2.4827868 -2.0841476 0.7102495 + 13 14 15 16 17 + 1 -0.0502195 0.3007254 -0.7174287 -0.0862625 -2.3139093 + 2 -2.2168578 0.0370488 0.6551237 2.1169992 0.2551514 + 3 0.4328774 -2.4511477 2.1091259 -0.7323408 -0.5464706 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552971 1.6680875 5.7443326 -1.3928530 -5.7465825 -5.9257331 + 2 6.6855611 0.4936845 -5.3006777 2.5643631 5.3867045 -13.5803808 + 3 -1.1523368 3.8254772 -1.0476911 -5.0832237 0.9418013 3.6177178 + 7 8 9 10 11 12 + 1 2.1285862 0.3101136 -0.4989082 -0.1500068 0.8711954 2.2035658 + 2 0.9376002 0.8174325 2.0816086 0.0017737 -0.4877622 -0.4473727 + 3 0.3332659 -2.1025677 0.7466242 2.4827868 -2.0841476 0.7102495 + 13 14 15 16 17 + 1 -0.0502195 0.3007254 -0.7174287 -0.0862625 -2.3139093 + 2 -2.2168578 0.0370488 0.6551237 2.1169992 0.2551514 + 3 0.4328774 -2.4511477 2.1091259 -0.7323408 -0.5464706 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4893650 -6.3993004 -8.5922365 4.2647079 9.5616662 12.0346012 + 2 -8.9348890 -2.0355475 6.9393018 -8.3936671 -7.2721775 28.5936192 + 3 0.9805772 -5.7001923 2.1961539 9.8019561 -1.3823882 -8.6265472 + 7 8 9 10 11 12 + 1 -6.3871268 -0.1860799 2.4787923 1.6123535 -2.0101399 -6.3730185 + 2 -2.2583760 -1.9098102 -5.7922713 0.3419044 1.0918918 1.0129843 + 3 -1.0068043 6.2057081 -2.0924266 -7.7948514 6.1952420 -2.1430430 + 13 14 15 16 17 + 1 1.1852836 -1.9982010 1.2303662 -0.7881341 6.8558310 + 2 6.5045749 0.1239745 -1.6737733 -6.1349615 -0.2027775 + 3 -1.3028379 7.1668126 -6.4230699 2.0680252 1.8576858 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785465 0.1144185 -0.2127455 0.0401180 0.1442707 -0.2045283 + 2 -0.3322137 0.0798022 0.2560897 0.7025185 -0.2209398 -0.9311856 + 3 0.0911449 -0.1148931 -0.0058568 -0.1994513 -0.0269248 0.4426728 + 7 8 9 10 11 12 + 1 0.4845332 -0.0518817 -0.2734390 -0.1604705 0.0654076 0.4529421 + 2 0.0960264 0.0486598 0.3715934 -0.0334961 -0.0063259 -0.0133976 + 3 0.0942671 -0.4616920 0.1756895 0.4728834 -0.4687296 0.1843368 + 13 14 15 16 17 + 1 -0.2053260 0.1991480 0.0024765 0.1718484 -0.4882252 + 2 -0.4410125 0.0058950 0.0524860 0.4208116 -0.0553115 + 3 0.1102094 -0.4434509 0.4804745 -0.1708500 -0.1598300 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9000665 4.6416475 3.0210966 -2.9176405 -3.9299243 -5.9317444 + 2 2.5207725 1.4756507 -1.8470139 5.2198723 2.0585037 -14.2040944 + 3 0.0985718 1.9615652 -1.1442458 -4.5373465 0.4609741 4.6277704 + 7 8 9 10 11 12 + 1 3.8577909 -0.0807250 -1.7534090 -1.3320086 1.0859243 3.7953213 + 2 1.2418969 1.0537855 3.4042922 -0.3168323 -0.6005446 -0.5552411 + 3 0.5953196 -3.7216677 1.2000921 4.9280814 -3.7234904 1.2801169 + 13 14 15 16 17 + 1 -0.9645544 1.5324596 -0.5158692 0.7309607 -4.1393918 + 2 -3.9241806 -0.1677842 0.9767921 3.6704405 -0.0063153 + 3 0.7786080 -4.3491581 3.9178575 -1.1937362 -1.1793126 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9000665 4.6416475 3.0210966 -2.9176405 -3.9299243 -5.9317444 + 2 2.5207725 1.4756507 -1.8470139 5.2198723 2.0585037 -14.2040944 + 3 0.0985718 1.9615652 -1.1442458 -4.5373465 0.4609741 4.6277704 + 7 8 9 10 11 12 + 1 3.8577909 -0.0807250 -1.7534090 -1.3320086 1.0859243 3.7953213 + 2 1.2418969 1.0537855 3.4042922 -0.3168323 -0.6005446 -0.5552411 + 3 0.5953196 -3.7216677 1.2000921 4.9280814 -3.7234904 1.2801169 + 13 14 15 16 17 + 1 -0.9645544 1.5324596 -0.5158692 0.7309607 -4.1393918 + 2 -3.9241806 -0.1677842 0.9767921 3.6704405 -0.0063153 + 3 0.7786080 -4.3491581 3.9178575 -1.1937362 -1.1793126 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124470 -0.0248632 0.0400195 0.0058280 -0.0294694 0.0273751 + 2 0.0607884 -0.0136881 -0.0476336 -0.0931000 0.0479221 0.1220157 + 3 -0.0179848 0.0280167 0.0018257 0.0180538 0.0065265 -0.0615933 + 7 8 9 10 11 12 + 1 -0.0837455 0.0085775 0.0469690 0.0301208 -0.0124104 -0.0793398 + 2 -0.0171625 -0.0100602 -0.0651626 0.0066565 0.0027266 0.0030067 + 3 -0.0160422 0.0802181 -0.0299613 -0.0888823 0.0811274 -0.0318675 + 13 14 15 16 17 + 1 0.0348523 -0.0341374 0.0004595 -0.0283835 0.0857004 + 2 0.0774485 0.0008948 -0.0106305 -0.0732905 0.0092686 + 3 -0.0188432 0.0769369 -0.0843793 0.0289151 0.0279336 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001010 -0.0000101 0.0004667 0.0001603 -0.0000393 -0.0000295 + 2 0.0000193 -0.0000982 0.0000663 -0.0000131 0.0000130 -0.0000259 + 3 -0.0000276 -0.0000263 0.0001858 -0.0000115 -0.0000111 0.0000205 + 7 8 9 10 11 12 + 1 0.0000380 0.0000045 0.0000050 -0.0000115 -0.0000231 -0.0005290 + 2 -0.0000150 0.0000073 0.0000604 0.0000061 -0.0000141 -0.0000204 + 3 0.0000060 -0.0000012 0.0000179 0.0000180 0.0000020 -0.0002073 + 13 14 15 16 17 + 1 0.0000360 -0.0000055 0.0000043 0.0000290 0.0000051 + 2 -0.0000276 0.0000289 -0.0000020 -0.0000007 0.0000157 + 3 0.0000137 -0.0000073 0.0000087 0.0000134 0.0000062 + Max gradient component = 5.290E-04 + RMS gradient = 1.123E-04 + Gradient time: CPU 122.16 s wall 122.08 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0659989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4817950359 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1859146196 7.90E-06 + 2 -272.1857897948 1.21E-06 + 3 -272.1857898138 8.10E-07 + 4 -272.1857898215 2.83E-07 + 5 -272.1857898223 1.13E-07 + 6 -272.1857898229 4.08E-08 + 7 -272.1857898229 9.85E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 803.24 s wall 812.67 s + SCF energy in the final basis set = -272.1857898229 + Total energy in the final basis set = -272.1857898229 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680283 -0.028821 + 2 C -0.193988 0.649755 + 3 C -0.601672 -0.026663 + 4 C -0.048103 -0.067789 + 5 C -0.619162 0.004104 + 6 O -0.299218 0.368016 + 7 H 0.208391 0.041675 + 8 H 0.247243 0.012934 + 9 H 0.215258 0.002978 + 10 H 0.287794 -0.036754 + 11 H 0.196273 0.006736 + 12 H 0.197104 0.028588 + 13 H 0.226208 0.005748 + 14 H 0.230114 0.027274 + 15 H 0.227906 0.005100 + 16 H 0.195970 0.000958 + 17 H 0.210166 0.006161 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9549 Y -2.8575 Z 0.4036 + Tot 3.4856 + Quadrupole Moments (Debye-Ang) + XX -39.5966 XY -3.9901 YY -43.8445 + XZ 1.1487 YZ 0.6612 ZZ -39.0440 + Octopole Moments (Debye-Ang^2) + XXX 1.6621 XXY -4.1248 XYY -6.1086 + YYY -2.9996 XXZ 0.8137 XYZ 1.2803 + YYZ -0.0478 XZZ 1.0528 YZZ 1.0514 + ZZZ -0.6217 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5587 XXXY -0.4854 XXYY -157.5849 + XYYY -4.3316 YYYY -354.3018 XXXZ 9.4913 + XXYZ 1.7255 XYYZ 1.6376 YYYZ -0.8862 + XXZZ -107.0311 XYZZ 0.4899 YYZZ -74.8595 + XZZZ -2.9704 YZZZ 0.7954 ZZZZ -90.8086 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6554015 1.6681294 5.7423894 -1.3928886 -5.7465880 -5.9258152 + 2 6.6855625 0.4939381 -5.2994726 2.5644069 5.3867276 -13.5803546 + 3 -1.1523245 3.8254803 -1.0490986 -5.0832369 0.9418000 3.6177099 + 7 8 9 10 11 12 + 1 2.1286043 0.3101241 -0.4989009 -0.1500058 0.8712089 2.2055599 + 2 0.9375789 0.8174345 2.0816091 0.0017965 -0.4877110 -0.4489380 + 3 0.3332690 -2.1025644 0.7466242 2.4827941 -2.0842111 0.7117386 + 13 14 15 16 17 + 1 -0.0503402 0.3007221 -0.7174294 -0.0862615 -2.3139104 + 2 -2.2169173 0.0370562 0.6551273 2.1170022 0.2551537 + 3 0.4328573 -2.4511523 2.1091264 -0.7323410 -0.5464709 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6554015 1.6681294 5.7423894 -1.3928886 -5.7465880 -5.9258152 + 2 6.6855625 0.4939381 -5.2994726 2.5644069 5.3867276 -13.5803546 + 3 -1.1523245 3.8254803 -1.0490986 -5.0832369 0.9418000 3.6177099 + 7 8 9 10 11 12 + 1 2.1286043 0.3101241 -0.4989009 -0.1500058 0.8712089 2.2055599 + 2 0.9375789 0.8174345 2.0816091 0.0017965 -0.4877110 -0.4489380 + 3 0.3332690 -2.1025644 0.7466242 2.4827941 -2.0842111 0.7117386 + 13 14 15 16 17 + 1 -0.0503402 0.3007221 -0.7174294 -0.0862615 -2.3139104 + 2 -2.2169173 0.0370562 0.6551273 2.1170022 0.2551537 + 3 0.4328573 -2.4511523 2.1091264 -0.7323410 -0.5464709 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4896653 -6.3994034 -8.5875755 4.2648835 9.5616631 12.0347555 + 2 -8.9352651 -2.0359086 6.9316414 -8.3936524 -7.2723009 28.5936548 + 3 0.9800117 -5.7003152 2.2018884 9.8022581 -1.3825062 -8.6266612 + 7 8 9 10 11 12 + 1 -6.3873105 -0.1860083 2.4786311 1.6124535 -2.0097704 -6.3746453 + 2 -2.2582921 -1.9097090 -5.7921861 0.3418925 1.0916820 1.0217425 + 3 -1.0068453 6.2057861 -2.0924843 -7.7948782 6.1953993 -2.1470053 + 13 14 15 16 17 + 1 1.1820511 -1.9981492 1.2303996 -0.7881443 6.8558349 + 2 6.5043271 0.1238737 -1.6737661 -6.1349814 -0.2027524 + 3 -1.3041475 7.1668617 -6.4230686 2.0680247 1.8576819 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785323 0.1145152 -0.2133260 0.0401024 0.1442738 -0.2045310 + 2 -0.3322148 0.0797436 0.2567903 0.7025101 -0.2209326 -0.9311918 + 3 0.0911879 -0.1149059 -0.0063335 -0.1994689 -0.0269154 0.4426798 + 7 8 9 10 11 12 + 1 0.4845457 -0.0518894 -0.2734292 -0.1604789 0.0654083 0.4531922 + 2 0.0960251 0.0486561 0.3715888 -0.0334949 -0.0063132 -0.0140608 + 3 0.0942697 -0.4617050 0.1756956 0.4728853 -0.4687328 0.1847048 + 13 14 15 16 17 + 1 -0.2050934 0.1991446 0.0024745 0.1718488 -0.4882253 + 2 -0.4409904 0.0059010 0.0524851 0.4208119 -0.0553133 + 3 0.1102978 -0.4434538 0.4804736 -0.1708495 -0.1598297 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9002498 4.6416228 3.0184042 -2.9177667 -3.9299186 -5.9318152 + 2 2.5211540 1.4758150 -1.8412330 5.2198180 2.0585980 -14.2041471 + 3 0.0990894 1.9617087 -1.1483675 -4.5376189 0.4610854 4.6278862 + 7 8 9 10 11 12 + 1 3.8579462 -0.0808005 -1.7532630 -1.3321031 1.0855440 3.7952555 + 2 1.2418341 1.0536844 3.4042102 -0.3168434 -0.6003973 -0.5618119 + 3 0.5953553 -3.7217377 1.2001445 4.9280996 -3.7235770 1.2824854 + 13 14 15 16 17 + 1 -0.9614454 1.5324149 -0.5159003 0.7309697 -4.1393944 + 2 -3.9238833 -0.1676962 0.9767820 3.6704575 -0.0063411 + 3 0.7798350 -4.3492004 3.9178564 -1.1937359 -1.1793085 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9002498 4.6416228 3.0184042 -2.9177667 -3.9299186 -5.9318152 + 2 2.5211540 1.4758150 -1.8412330 5.2198180 2.0585980 -14.2041471 + 3 0.0990894 1.9617087 -1.1483675 -4.5376189 0.4610854 4.6278862 + 7 8 9 10 11 12 + 1 3.8579462 -0.0808005 -1.7532630 -1.3321031 1.0855440 3.7952555 + 2 1.2418341 1.0536844 3.4042102 -0.3168434 -0.6003973 -0.5618119 + 3 0.5953553 -3.7217377 1.2001445 4.9280996 -3.7235770 1.2824854 + 13 14 15 16 17 + 1 -0.9614454 1.5324149 -0.5159003 0.7309697 -4.1393944 + 2 -3.9238833 -0.1676962 0.9767820 3.6704575 -0.0063411 + 3 0.7798350 -4.3492004 3.9178564 -1.1937359 -1.1793085 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124440 -0.0248635 0.0401070 0.0058293 -0.0294695 0.0273751 + 2 0.0607841 -0.0136860 -0.0477555 -0.0930986 0.0479209 0.1220172 + 3 -0.0179921 0.0280158 0.0019198 0.0180576 0.0065249 -0.0615950 + 7 8 9 10 11 12 + 1 -0.0837482 0.0085790 0.0469667 0.0301222 -0.0124052 -0.0793742 + 2 -0.0171613 -0.0100587 -0.0651613 0.0066569 0.0027236 0.0031373 + 3 -0.0160428 0.0802196 -0.0299623 -0.0888826 0.0811279 -0.0319347 + 13 14 15 16 17 + 1 0.0347973 -0.0341368 0.0004599 -0.0283836 0.0857004 + 2 0.0774398 0.0008936 -0.0106303 -0.0732907 0.0092690 + 3 -0.0188630 0.0769375 -0.0843792 0.0289151 0.0279335 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001023 0.0000005 -0.0000008 0.0001599 -0.0000393 -0.0000308 + 2 0.0000208 -0.0000979 -0.0000294 -0.0000161 0.0000130 -0.0000215 + 3 -0.0000276 -0.0000162 0.0000086 -0.0000090 -0.0000113 0.0000196 + 7 8 9 10 11 12 + 1 0.0000375 0.0000049 0.0000048 -0.0000120 -0.0000143 -0.0000119 + 2 -0.0000153 0.0000073 0.0000608 0.0000075 -0.0000160 0.0000692 + 3 0.0000057 -0.0000014 0.0000177 0.0000182 0.0000063 -0.0000113 + 13 14 15 16 17 + 1 -0.0000305 -0.0000044 0.0000043 0.0000291 0.0000052 + 2 -0.0000241 0.0000283 -0.0000020 -0.0000005 0.0000159 + 3 -0.0000204 -0.0000073 0.0000087 0.0000134 0.0000063 + Max gradient component = 1.599E-04 + RMS gradient = 3.654E-05 + Gradient time: CPU 122.30 s wall 122.21 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0639989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4834868827 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858276895 4.62E-06 + 2 -272.1857897538 6.33E-07 + 3 -272.1857897613 4.12E-07 + 4 -272.1857897634 1.47E-07 + 5 -272.1857897635 9.25E-08 + 6 -272.1857897633 1.60E-08 + 7 -272.1857897634 7.54E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 802.97 s wall 811.37 s + SCF energy in the final basis set = -272.1857897634 + Total energy in the final basis set = -272.1857897634 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.627 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679980 -0.028842 + 2 C -0.194367 0.649726 + 3 C -0.601451 -0.026598 + 4 C -0.048112 -0.067749 + 5 C -0.619140 0.004106 + 6 O -0.299273 0.367989 + 7 H 0.208367 0.041680 + 8 H 0.247235 0.012932 + 9 H 0.215279 0.002980 + 10 H 0.287792 -0.036750 + 11 H 0.196449 0.006751 + 12 H 0.196958 0.028570 + 13 H 0.226115 0.005712 + 14 H 0.230102 0.027263 + 15 H 0.227901 0.005101 + 16 H 0.195966 0.000960 + 17 H 0.210159 0.006169 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9552 Y -2.8581 Z 0.4038 + Tot 3.4863 + Quadrupole Moments (Debye-Ang) + XX -39.5976 XY -3.9869 YY -43.8463 + XZ 1.1483 YZ 0.6624 ZZ -39.0443 + Octopole Moments (Debye-Ang^2) + XXX 1.6625 XXY -4.1349 XYY -6.1003 + YYY -2.9965 XXZ 0.8142 XYZ 1.2774 + YYZ -0.0450 XZZ 1.0526 YZZ 1.0529 + ZZZ -0.6215 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5697 XXXY -0.4628 XXYY -157.6134 + XYYY -4.3315 YYYY -354.2823 XXXZ 9.4898 + XXYZ 1.7323 XYYZ 1.6311 YYYZ -0.8830 + XXZZ -107.0320 XYZZ 0.4866 YYZZ -74.8570 + XZZZ -2.9712 YZZZ 0.7946 ZZZZ -90.8097 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552335 1.6676631 5.7424878 -1.3929234 -5.7466197 -5.9257957 + 2 6.6857278 0.4938968 -5.3019810 2.5643542 5.3867132 -13.5804266 + 3 -1.1523805 3.8254916 -1.0490553 -5.0832440 0.9417979 3.6177112 + 7 8 9 10 11 12 + 1 2.1285941 0.3101090 -0.4989136 -0.1500371 0.8712071 2.2061013 + 2 0.9376317 0.8174455 2.0816207 0.0017822 -0.4878114 -0.4463488 + 3 0.3332620 -2.1025801 0.7466241 2.4828101 -2.0842143 0.7117460 + 13 14 15 16 17 + 1 -0.0502076 0.3007162 -0.7174344 -0.0862675 -2.3139129 + 2 -2.2169308 0.0370473 0.6551251 2.1170022 0.2551517 + 3 0.4328730 -2.4511556 2.1091273 -0.7323420 -0.5464712 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552335 1.6676631 5.7424878 -1.3929234 -5.7466197 -5.9257957 + 2 6.6857278 0.4938968 -5.3019810 2.5643542 5.3867132 -13.5804266 + 3 -1.1523805 3.8254916 -1.0490553 -5.0832440 0.9417979 3.6177112 + 7 8 9 10 11 12 + 1 2.1285941 0.3101090 -0.4989136 -0.1500371 0.8712071 2.2061013 + 2 0.9376317 0.8174455 2.0816207 0.0017822 -0.4878114 -0.4463488 + 3 0.3332620 -2.1025801 0.7466241 2.4828101 -2.0842143 0.7117460 + 13 14 15 16 17 + 1 -0.0502076 0.3007162 -0.7174344 -0.0862675 -2.3139129 + 2 -2.2169308 0.0370473 0.6551251 2.1170022 0.2551517 + 3 0.4328730 -2.4511556 2.1091273 -0.7323420 -0.5464712 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4904149 -6.4000112 -8.5884378 4.2647808 9.5615700 12.0348885 + 2 -8.9330028 -2.0364977 6.9446296 -8.3936628 -7.2720863 28.5936218 + 3 0.9802580 -5.6998517 2.1986824 9.8019822 -1.3823465 -8.6265690 + 7 8 9 10 11 12 + 1 -6.3869913 -0.1860879 2.4788739 1.6123262 -2.0104296 -6.3756705 + 2 -2.2584707 -1.9100104 -5.7922747 0.3418948 1.0920322 1.0066924 + 3 -1.0067878 6.2057504 -2.0923199 -7.7948562 6.1951190 -2.1460799 + 13 14 15 16 17 + 1 1.1856567 -1.9981184 1.2303652 -0.7881058 6.8558063 + 2 6.5046753 0.1239522 -1.6738019 -6.1349411 -0.2027498 + 3 -1.3025568 7.1669347 -6.4230830 2.0680194 1.8577047 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784548 0.1145403 -0.2132562 0.0401218 0.1442842 -0.2045411 + 2 -0.3323898 0.0798353 0.2556800 0.7025230 -0.2209455 -0.9311788 + 3 0.0911706 -0.1149314 -0.0061464 -0.1994438 -0.0269286 0.4426742 + 7 8 9 10 11 12 + 1 0.4845218 -0.0518820 -0.2734442 -0.1604687 0.0654517 0.4532099 + 2 0.0960276 0.0486744 0.3715921 -0.0334942 -0.0063348 -0.0128453 + 3 0.0942662 -0.4616897 0.1756812 0.4728823 -0.4687100 0.1846343 + 13 14 15 16 17 + 1 -0.2053265 0.1991408 0.0024768 0.1718469 -0.4882209 + 2 -0.4410232 0.0058968 0.0524874 0.4208086 -0.0553135 + 3 0.1102047 -0.4434576 0.4804735 -0.1708492 -0.1598302 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9011065 4.6426037 3.0191247 -2.9176441 -3.9298044 -5.9319579 + 2 2.5188582 1.4763739 -1.8506463 5.2198778 2.0584074 -14.2040581 + 3 0.0989165 1.9612124 -1.1453401 -4.5373555 0.4609380 4.6277979 + 7 8 9 10 11 12 + 1 3.8576582 -0.0807122 -1.7534801 -1.3319488 1.0861670 3.7957081 + 2 1.2419620 1.0539601 3.4042847 -0.3168336 -0.6006274 -0.5504957 + 3 0.5953072 -3.7216996 1.1999932 4.9280647 -3.7233139 1.2815922 + 13 14 15 16 17 + 1 -0.9649218 1.5323926 -0.5158627 0.7309388 -4.1393678 + 2 -3.9241984 -0.1677614 0.9768181 3.6704198 -0.0063410 + 3 0.7783442 -4.3492669 3.9178702 -1.1937299 -1.1793306 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9011065 4.6426037 3.0191247 -2.9176441 -3.9298044 -5.9319579 + 2 2.5188582 1.4763739 -1.8506463 5.2198778 2.0584074 -14.2040581 + 3 0.0989165 1.9612124 -1.1453401 -4.5373555 0.4609380 4.6277979 + 7 8 9 10 11 12 + 1 3.8576582 -0.0807122 -1.7534801 -1.3319488 1.0861670 3.7957081 + 2 1.2419620 1.0539601 3.4042847 -0.3168336 -0.6006274 -0.5504957 + 3 0.5953072 -3.7216996 1.1999932 4.9280647 -3.7233139 1.2815922 + 13 14 15 16 17 + 1 -0.9649218 1.5323926 -0.5158627 0.7309388 -4.1393678 + 2 -3.9241984 -0.1677614 0.9768181 3.6704198 -0.0063410 + 3 0.7783442 -4.3492669 3.9178702 -1.1937299 -1.1793306 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124307 -0.0248858 0.0400873 0.0058267 -0.0294716 0.0273771 + 2 0.0608214 -0.0136950 -0.0475485 -0.0931006 0.0479234 0.1220141 + 3 -0.0179904 0.0280228 0.0018715 0.0180532 0.0065269 -0.0615936 + 7 8 9 10 11 12 + 1 -0.0837428 0.0085773 0.0469701 0.0301198 -0.0124150 -0.0793706 + 2 -0.0171628 -0.0100628 -0.0651623 0.0066566 0.0027284 0.0028972 + 3 -0.0160419 0.0802181 -0.0299596 -0.0888810 0.0811225 -0.0319172 + 13 14 15 16 17 + 1 0.0348572 -0.0341364 0.0004593 -0.0283831 0.0856998 + 2 0.0774482 0.0008945 -0.0106308 -0.0732900 0.0092692 + 3 -0.0188388 0.0769382 -0.0843793 0.0289150 0.0279338 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000990 -0.0000899 0.0000058 0.0001617 -0.0000416 -0.0000290 + 2 0.0000149 -0.0000868 0.0001337 -0.0000085 0.0000122 -0.0000276 + 3 -0.0000258 -0.0000563 0.0000122 -0.0000079 -0.0000122 0.0000206 + 7 8 9 10 11 12 + 1 0.0000399 0.0000043 0.0000061 -0.0000086 -0.0000188 -0.0000218 + 2 -0.0000122 0.0000068 0.0000604 0.0000056 -0.0000130 -0.0001002 + 3 0.0000056 -0.0000009 0.0000189 0.0000198 0.0000032 -0.0000247 + 13 14 15 16 17 + 1 0.0000581 -0.0000052 0.0000043 0.0000292 0.0000044 + 2 -0.0000288 0.0000295 -0.0000021 -0.0000005 0.0000165 + 3 0.0000263 -0.0000074 0.0000088 0.0000133 0.0000065 + Max gradient component = 1.617E-04 + RMS gradient = 4.499E-05 + Gradient time: CPU 121.67 s wall 121.65 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3723926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4839862610 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858185030 4.63E-06 + 2 -272.1857897409 6.62E-07 + 3 -272.1857897478 4.14E-07 + 4 -272.1857897502 1.46E-07 + 5 -272.1857897504 7.69E-08 + 6 -272.1857897508 2.78E-08 + 7 -272.1857897506 8.35E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 803.94 s wall 808.21 s + SCF energy in the final basis set = -272.1857897506 + Total energy in the final basis set = -272.1857897506 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.510 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.410 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.621 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.545 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.341 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.608 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680047 -0.028829 + 2 C -0.194150 0.649771 + 3 C -0.601863 -0.026649 + 4 C -0.048117 -0.067784 + 5 C -0.619150 0.004109 + 6 O -0.299241 0.368010 + 7 H 0.208372 0.041674 + 8 H 0.247236 0.012935 + 9 H 0.215279 0.002981 + 10 H 0.287760 -0.036749 + 11 H 0.196428 0.006766 + 12 H 0.197231 0.028552 + 13 H 0.226102 0.005722 + 14 H 0.230119 0.027270 + 15 H 0.227908 0.005100 + 16 H 0.195968 0.000959 + 17 H 0.210163 0.006163 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9553 Y -2.8578 Z 0.4039 + Tot 3.4862 + Quadrupole Moments (Debye-Ang) + XX -39.5945 XY -3.9887 YY -43.8450 + XZ 1.1471 YZ 0.6620 ZZ -39.0450 + Octopole Moments (Debye-Ang^2) + XXX 1.6514 XXY -4.1275 XYY -6.1054 + YYY -2.9969 XXZ 0.8181 XYZ 1.2773 + YYZ -0.0472 XZZ 1.0543 YZZ 1.0512 + ZZZ -0.6249 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5163 XXXY -0.4853 XXYY -157.5931 + XYYY -4.3349 YYYY -354.2889 XXXZ 9.4819 + XXYZ 1.7335 XYYZ 1.6353 YYYZ -0.8875 + XXZZ -107.0338 XYZZ 0.4900 YYZZ -74.8587 + XZZZ -2.9632 YZZZ 0.7913 ZZZZ -90.8075 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553019 1.6679052 5.7410486 -1.3929228 -5.7466062 -5.9258127 + 2 6.6856731 0.4939118 -5.3007485 2.5643841 5.3867214 -13.5803912 + 3 -1.1522902 3.8256566 -1.0484330 -5.0832138 0.9418131 3.6177469 + 7 8 9 10 11 12 + 1 2.1285988 0.3101119 -0.4989073 -0.1500061 0.8711428 2.2073274 + 2 0.9376088 0.8174479 2.0816150 0.0017813 -0.4877596 -0.4476470 + 3 0.3332788 -2.1025697 0.7466289 2.4828096 -2.0842756 0.7107679 + 13 14 15 16 17 + 1 -0.0502861 0.3007129 -0.7174309 -0.0862653 -2.3139121 + 2 -2.2169319 0.0370534 0.6551258 2.1170027 0.2551529 + 3 0.4329129 -2.4511522 2.1091290 -0.7323395 -0.5464697 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553019 1.6679052 5.7410486 -1.3929228 -5.7466062 -5.9258127 + 2 6.6856731 0.4939118 -5.3007485 2.5643841 5.3867214 -13.5803912 + 3 -1.1522902 3.8256566 -1.0484330 -5.0832138 0.9418131 3.6177469 + 7 8 9 10 11 12 + 1 2.1285988 0.3101119 -0.4989073 -0.1500061 0.8711428 2.2073274 + 2 0.9376088 0.8174479 2.0816150 0.0017813 -0.4877596 -0.4476470 + 3 0.3332788 -2.1025697 0.7466289 2.4828096 -2.0842756 0.7107679 + 13 14 15 16 17 + 1 -0.0502861 0.3007129 -0.7174309 -0.0862653 -2.3139121 + 2 -2.2169319 0.0370534 0.6551258 2.1170027 0.2551529 + 3 0.4329129 -2.4511522 2.1091290 -0.7323395 -0.5464697 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4899696 -6.3999446 -8.5825170 4.2649496 9.5615710 12.0348575 + 2 -8.9343362 -2.0367972 6.9384654 -8.3932943 -7.2723367 28.5936564 + 3 0.9802598 -5.7000486 2.1946652 9.8020997 -1.3824456 -8.6266837 + 7 8 9 10 11 12 + 1 -6.3871303 -0.1860549 2.4787489 1.6126181 -2.0124604 -6.3791775 + 2 -2.2583855 -1.9098643 -5.7922094 0.3420003 1.0918829 1.0143581 + 3 -1.0068060 6.2057318 -2.0924446 -7.7949509 6.1939617 -2.1395983 + 13 14 15 16 17 + 1 1.1845157 -1.9980954 1.2303796 -0.7881217 6.8558310 + 2 6.5045378 0.1238037 -1.6737704 -6.1349570 -0.2027538 + 3 -1.3032888 7.1669010 -6.4230639 2.0680189 1.8576922 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785022 0.1145995 -0.2138188 0.0401194 0.1442828 -0.2045416 + 2 -0.3323135 0.0798004 0.2562768 0.7024937 -0.2209306 -0.9311913 + 3 0.0911726 -0.1149641 -0.0057977 -0.1994562 -0.0269227 0.4426784 + 7 8 9 10 11 12 + 1 0.4845357 -0.0518840 -0.2734355 -0.1604895 0.0655860 0.4535516 + 2 0.0960279 0.0486680 0.3715881 -0.0334993 -0.0063305 -0.0134649 + 3 0.0942655 -0.4616982 0.1756902 0.4728865 -0.4686110 0.1841715 + 13 14 15 16 17 + 1 -0.2052410 0.1991383 0.0024758 0.1718479 -0.4882243 + 2 -0.4410137 0.0059071 0.0524854 0.4208097 -0.0553133 + 3 0.1102504 -0.4434585 0.4804727 -0.1708492 -0.1598304 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006309 4.6422923 3.0149290 -2.9178131 -3.9298167 -5.9319084 + 2 2.5201930 1.4766929 -1.8462984 5.2194989 2.0586383 -14.2041149 + 3 0.0988187 1.9613032 -1.1423907 -4.5374953 0.4610182 4.6278734 + 7 8 9 10 11 12 + 1 3.8577797 -0.0807464 -1.7533688 -1.3322587 1.0881082 3.7979119 + 2 1.2418972 1.0538160 3.4042285 -0.3169330 -0.6005356 -0.5562736 + 3 0.5953093 -3.7216834 1.2001050 4.9281566 -3.7221945 1.2766323 + 13 14 15 16 17 + 1 -0.9637974 1.5323759 -0.5158800 0.7309516 -4.1393898 + 2 -3.9240642 -0.1676282 0.9767876 3.6704342 -0.0063388 + 3 0.7789833 -4.3492348 3.9178500 -1.1937319 -1.1793195 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006309 4.6422923 3.0149290 -2.9178131 -3.9298167 -5.9319084 + 2 2.5201930 1.4766929 -1.8462984 5.2194989 2.0586383 -14.2041149 + 3 0.0988187 1.9613032 -1.1423907 -4.5374953 0.4610182 4.6278734 + 7 8 9 10 11 12 + 1 3.8577797 -0.0807464 -1.7533688 -1.3322587 1.0881082 3.7979119 + 2 1.2418972 1.0538160 3.4042285 -0.3169330 -0.6005356 -0.5562736 + 3 0.5953093 -3.7216834 1.2001050 4.9281566 -3.7221945 1.2766323 + 13 14 15 16 17 + 1 -0.9637974 1.5323759 -0.5158800 0.7309516 -4.1393898 + 2 -3.9240642 -0.1676282 0.9767876 3.6704342 -0.0063388 + 3 0.7789833 -4.3492348 3.9178500 -1.1937319 -1.1793195 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124380 -0.0248783 0.0401915 0.0058286 -0.0294712 0.0273764 + 2 0.0608017 -0.0136989 -0.0476494 -0.0930942 0.0479201 0.1220160 + 3 -0.0179878 0.0280250 0.0018103 0.0180557 0.0065261 -0.0615943 + 7 8 9 10 11 12 + 1 -0.0837453 0.0085778 0.0469684 0.0301243 -0.0124480 -0.0794398 + 2 -0.0171619 -0.0100607 -0.0651615 0.0066580 0.0027268 0.0030187 + 3 -0.0160419 0.0802183 -0.0299614 -0.0888832 0.0811006 -0.0318255 + 13 14 15 16 17 + 1 0.0348372 -0.0341360 0.0004596 -0.0283833 0.0857003 + 2 0.0774444 0.0008925 -0.0106304 -0.0732902 0.0092690 + 3 -0.0188496 0.0769380 -0.0843790 0.0289150 0.0279337 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001011 -0.0000259 -0.0001667 0.0001618 -0.0000403 -0.0000288 + 2 0.0000182 -0.0000911 0.0000459 -0.0000118 0.0000124 -0.0000251 + 3 -0.0000268 -0.0000279 -0.0001458 -0.0000099 -0.0000109 0.0000207 + 7 8 9 10 11 12 + 1 0.0000386 0.0000045 0.0000056 -0.0000120 -0.0000714 0.0001735 + 2 -0.0000135 0.0000069 0.0000608 0.0000074 -0.0000159 -0.0000088 + 3 0.0000058 -0.0000012 0.0000182 0.0000185 -0.0000188 0.0001479 + 13 14 15 16 17 + 1 0.0000284 -0.0000044 0.0000043 0.0000292 0.0000050 + 2 -0.0000275 0.0000285 -0.0000020 -0.0000006 0.0000161 + 3 0.0000082 -0.0000064 0.0000087 0.0000133 0.0000063 + Max gradient component = 1.735E-04 + RMS gradient = 5.782E-05 + Gradient time: CPU 122.67 s wall 122.61 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3743926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4812962642 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1856943126 7.80E-06 + 2 -272.1857896565 1.14E-06 + 3 -272.1857896765 6.65E-07 + 4 -272.1857896822 1.99E-07 + 5 -272.1857896827 1.02E-07 + 6 -272.1857896828 4.42E-08 + 7 -272.1857896833 1.21E-08 + 8 -272.1857896832 3.77E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 913.73 s wall 921.51 s + SCF energy in the final basis set = -272.1857896832 + Total energy in the final basis set = -272.1857896832 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.178 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.604 5.619 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.446 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.995 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.636 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.627 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.164 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680216 -0.028835 + 2 C -0.194204 0.649712 + 3 C -0.601262 -0.026611 + 4 C -0.048100 -0.067754 + 5 C -0.619153 0.004102 + 6 O -0.299250 0.367993 + 7 H 0.208386 0.041681 + 8 H 0.247242 0.012932 + 9 H 0.215259 0.002978 + 10 H 0.287826 -0.036756 + 11 H 0.196294 0.006720 + 12 H 0.196831 0.028606 + 13 H 0.226221 0.005737 + 14 H 0.230097 0.027266 + 15 H 0.227899 0.005101 + 16 H 0.195968 0.000959 + 17 H 0.210161 0.006167 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9549 Y -2.8577 Z 0.4034 + Tot 3.4858 + Quadrupole Moments (Debye-Ang) + XX -39.5997 XY -3.9884 YY -43.8457 + XZ 1.1498 YZ 0.6616 ZZ -39.0434 + Octopole Moments (Debye-Ang^2) + XXX 1.6732 XXY -4.1323 XYY -6.1034 + YYY -2.9992 XXZ 0.8098 XYZ 1.2804 + YYZ -0.0456 XZZ 1.0511 YZZ 1.0531 + ZZZ -0.6183 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.6118 XXXY -0.4630 XXYY -157.6053 + XYYY -4.3283 YYYY -354.2951 XXXZ 9.4992 + XXYZ 1.7243 XYYZ 1.6334 YYYZ -0.8816 + XXZZ -107.0292 XYZZ 0.4865 YYZZ -74.8578 + XZZZ -2.9783 YZZZ 0.7987 ZZZZ -90.8108 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553332 1.6678876 5.7438261 -1.3928892 -5.7466015 -5.9257981 + 2 6.6856171 0.4939231 -5.3007052 2.5643770 5.3867193 -13.5803899 + 3 -1.1524147 3.8253154 -1.0497193 -5.0832671 0.9417848 3.6176742 + 7 8 9 10 11 12 + 1 2.1285996 0.3101211 -0.4989072 -0.1500367 0.8712731 2.2043360 + 2 0.9376018 0.8174322 2.0816149 0.0017973 -0.4877628 -0.4476396 + 3 0.3332521 -2.1025748 0.7466193 2.4827945 -2.0841500 0.7127151 + 13 14 15 16 17 + 1 -0.0502616 0.3007254 -0.7174328 -0.0862638 -2.3139112 + 2 -2.2169162 0.0370501 0.6551267 2.1170017 0.2551526 + 3 0.4328174 -2.4511558 2.1091248 -0.7323435 -0.5464724 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553332 1.6678876 5.7438261 -1.3928892 -5.7466015 -5.9257981 + 2 6.6856171 0.4939231 -5.3007052 2.5643770 5.3867193 -13.5803899 + 3 -1.1524147 3.8253154 -1.0497193 -5.0832671 0.9417848 3.6176742 + 7 8 9 10 11 12 + 1 2.1285996 0.3101211 -0.4989072 -0.1500367 0.8712731 2.2043360 + 2 0.9376018 0.8174322 2.0816149 0.0017973 -0.4877628 -0.4476396 + 3 0.3332521 -2.1025748 0.7466193 2.4827945 -2.0841500 0.7127151 + 13 14 15 16 17 + 1 -0.0502616 0.3007254 -0.7174328 -0.0862638 -2.3139112 + 2 -2.2169162 0.0370501 0.6551267 2.1170017 0.2551526 + 3 0.4328174 -2.4511558 2.1091248 -0.7323435 -0.5464724 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4901065 -6.3994662 -8.5935016 4.2647131 9.5616658 12.0347858 + 2 -8.9339352 -2.0355962 6.9377972 -8.3940456 -7.2720405 28.5936287 + 3 0.9800049 -5.7001069 2.2059004 9.8021334 -1.3823962 -8.6265467 + 7 8 9 10 11 12 + 1 -6.3871706 -0.1860403 2.4787567 1.6121620 -2.0077414 -6.3711417 + 2 -2.2583760 -1.9098542 -5.7922499 0.3417865 1.0918319 1.0140773 + 3 -1.0068273 6.2058034 -2.0923592 -7.7947815 6.1965529 -2.1534790 + 13 14 15 16 17 + 1 1.1831943 -1.9981745 1.2303831 -0.7881282 6.8558102 + 2 6.5044647 0.1240231 -1.6737972 -6.1349651 -0.2027495 + 3 -1.3034173 7.1668875 -6.4230856 2.0680244 1.8576928 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784853 0.1144562 -0.2127632 0.0401046 0.1442751 -0.2045305 + 2 -0.3322912 0.0797777 0.2561944 0.7025412 -0.2209484 -0.9311799 + 3 0.0911863 -0.1148740 -0.0066816 -0.1994561 -0.0269220 0.4426756 + 7 8 9 10 11 12 + 1 0.4845318 -0.0518874 -0.2734380 -0.1604580 0.0652741 0.4528506 + 2 0.0960247 0.0486624 0.3715926 -0.0334898 -0.0063176 -0.0134412 + 3 0.0942704 -0.4616963 0.1756865 0.4728808 -0.4688314 0.1851667 + 13 14 15 16 17 + 1 -0.2051790 0.1991473 0.0024756 0.1718478 -0.4882218 + 2 -0.4409999 0.0058906 0.0524870 0.4208108 -0.0553134 + 3 0.1102522 -0.4434525 0.4804742 -0.1708494 -0.1598295 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007217 4.6419302 3.0226068 -2.9175964 -3.9299101 -5.9318640 + 2 2.5198229 1.4754838 -1.8455734 5.2202196 2.0583580 -14.2040981 + 3 0.0991918 1.9616074 -1.1513138 -4.5374723 0.4609950 4.6278106 + 7 8 9 10 11 12 + 1 3.8578238 -0.0807672 -1.7533749 -1.3317935 1.0836048 3.7930536 + 2 1.2418978 1.0538277 3.4042648 -0.3167437 -0.6004898 -0.5560344 + 3 0.5953532 -3.7217527 1.2000322 4.9280060 -3.7246929 1.2874396 + 13 14 15 16 17 + 1 -0.9625719 1.5324338 -0.5158811 0.7309566 -4.1393724 + 2 -3.9240175 -0.1678302 0.9768121 3.6704427 -0.0063424 + 3 0.7791975 -4.3492251 3.9178748 -1.1937331 -1.1793181 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007217 4.6419302 3.0226068 -2.9175964 -3.9299101 -5.9318640 + 2 2.5198229 1.4754838 -1.8455734 5.2202196 2.0583580 -14.2040981 + 3 0.0991918 1.9616074 -1.1513138 -4.5374723 0.4609950 4.6278106 + 7 8 9 10 11 12 + 1 3.8578238 -0.0807672 -1.7533749 -1.3317935 1.0836048 3.7930536 + 2 1.2418978 1.0538277 3.4042648 -0.3167437 -0.6004898 -0.5560344 + 3 0.5953532 -3.7217527 1.2000322 4.9280060 -3.7246929 1.2874396 + 13 14 15 16 17 + 1 -0.9625719 1.5324338 -0.5158811 0.7309566 -4.1393724 + 2 -3.9240175 -0.1678302 0.9768121 3.6704427 -0.0063424 + 3 0.7791975 -4.3492251 3.9178748 -1.1937331 -1.1793181 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124368 -0.0248709 0.0400029 0.0058273 -0.0294699 0.0273758 + 2 0.0608038 -0.0136819 -0.0476547 -0.0931054 0.0479243 0.1220154 + 3 -0.0179949 0.0280138 0.0019810 0.0180550 0.0065259 -0.0615943 + 7 8 9 10 11 12 + 1 -0.0837457 0.0085785 0.0469685 0.0301177 -0.0123723 -0.0793051 + 2 -0.0171622 -0.0100608 -0.0651621 0.0066554 0.0027252 0.0030158 + 3 -0.0160428 0.0802193 -0.0299605 -0.0888803 0.0811497 -0.0320263 + 13 14 15 16 17 + 1 0.0348174 -0.0341372 0.0004596 -0.0283834 0.0856999 + 2 0.0774436 0.0008956 -0.0106307 -0.0732904 0.0092691 + 3 -0.0188522 0.0769375 -0.0843794 0.0289150 0.0279336 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001001 -0.0000631 0.0001709 0.0001594 -0.0000404 -0.0000310 + 2 0.0000173 -0.0000935 0.0000584 -0.0000132 0.0000127 -0.0000238 + 3 -0.0000265 -0.0000444 0.0001667 -0.0000071 -0.0000125 0.0000194 + 7 8 9 10 11 12 + 1 0.0000389 0.0000047 0.0000052 -0.0000085 0.0000383 -0.0002066 + 2 -0.0000139 0.0000072 0.0000604 0.0000058 -0.0000131 -0.0000221 + 3 0.0000055 -0.0000012 0.0000184 0.0000195 0.0000283 -0.0001839 + 13 14 15 16 17 + 1 -0.0000007 -0.0000053 0.0000044 0.0000291 0.0000047 + 2 -0.0000254 0.0000293 -0.0000021 -0.0000004 0.0000163 + 3 -0.0000023 -0.0000084 0.0000088 0.0000135 0.0000064 + Max gradient component = 2.066E-04 + RMS gradient = 6.331E-05 + Gradient time: CPU 121.32 s wall 121.49 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1764453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4825468179 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857883034 6.12E-06 + 2 -272.1857896478 9.08E-07 + 3 -272.1857896590 5.19E-07 + 4 -272.1857896622 1.68E-07 + 5 -272.1857896623 7.58E-08 + 6 -272.1857896626 2.89E-08 + 7 -272.1857896620 6.12E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 805.22 s wall 812.93 s + SCF energy in the final basis set = -272.1857896620 + Total energy in the final basis set = -272.1857896620 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.619 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.394 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.136 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.627 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.164 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680140 -0.028830 + 2 C -0.194320 0.649726 + 3 C -0.601302 -0.026628 + 4 C -0.048047 -0.067752 + 5 C -0.619134 0.004106 + 6 O -0.299279 0.367984 + 7 H 0.208375 0.041678 + 8 H 0.247235 0.012933 + 9 H 0.215272 0.002981 + 10 H 0.287797 -0.036745 + 11 H 0.196386 0.006747 + 12 H 0.197002 0.028568 + 13 H 0.226014 0.005738 + 14 H 0.230107 0.027269 + 15 H 0.227899 0.005101 + 16 H 0.195970 0.000959 + 17 H 0.210166 0.006166 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9547 Y -2.8581 Z 0.4038 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.5971 XY -3.9866 YY -43.8474 + XZ 1.1481 YZ 0.6621 ZZ -39.0446 + Octopole Moments (Debye-Ang^2) + XXX 1.6575 XXY -4.1343 XYY -6.0982 + YYY -3.0039 XXZ 0.8147 XYZ 1.2778 + YYZ -0.0456 XZZ 1.0526 YZZ 1.0510 + ZZZ -0.6212 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5367 XXXY -0.4727 XXYY -157.6117 + XYYY -4.3186 YYYY -354.3144 XXXZ 9.4897 + XXYZ 1.7312 XYYZ 1.6322 YYYZ -0.8828 + XXZZ -107.0301 XYZZ 0.4882 YYZZ -74.8610 + XZZZ -2.9708 YZZZ 0.7960 ZZZZ -90.8095 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553571 1.6680551 5.7429519 -1.3929624 -5.7466155 -5.9260697 + 2 6.6856421 0.4939880 -5.3022038 2.5644840 5.3867547 -13.5802870 + 3 -1.1523522 3.8254933 -1.0486584 -5.0832742 0.9417976 3.6176963 + 7 8 9 10 11 12 + 1 2.1286028 0.3101217 -0.4989039 -0.1500070 0.8712399 2.2057777 + 2 0.9376011 0.8174400 2.0816161 0.0018005 -0.4877891 -0.4477096 + 3 0.3332655 -2.1025723 0.7466242 2.4828089 -2.0841741 0.7117308 + 13 14 15 16 17 + 1 -0.0506551 0.3007188 -0.7174333 -0.0862643 -2.3139140 + 2 -2.2156933 0.0370633 0.6551311 2.1170059 0.2551560 + 3 0.4324640 -2.4511642 2.1091284 -0.7323420 -0.5464716 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553571 1.6680551 5.7429519 -1.3929624 -5.7466155 -5.9260697 + 2 6.6856421 0.4939880 -5.3022038 2.5644840 5.3867547 -13.5802870 + 3 -1.1523522 3.8254933 -1.0486584 -5.0832742 0.9417976 3.6176963 + 7 8 9 10 11 12 + 1 2.1286028 0.3101217 -0.4989039 -0.1500070 0.8712399 2.2057777 + 2 0.9376011 0.8174400 2.0816161 0.0018005 -0.4877891 -0.4477096 + 3 0.3332655 -2.1025723 0.7466242 2.4828089 -2.0841741 0.7117308 + 13 14 15 16 17 + 1 -0.0506551 0.3007188 -0.7174333 -0.0862643 -2.3139140 + 2 -2.2156933 0.0370633 0.6551311 2.1170059 0.2551560 + 3 0.4324640 -2.4511642 2.1091284 -0.7323420 -0.5464716 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4902708 -6.3994901 -8.5930848 4.2642201 9.5619398 12.0353624 + 2 -8.9339170 -2.0356231 6.9429328 -8.3932335 -7.2723809 28.5933216 + 3 0.9802670 -5.6997940 2.1982038 9.8019119 -1.3824823 -8.6264904 + 7 8 9 10 11 12 + 1 -6.3871702 -0.1860834 2.4787693 1.6124655 -2.0103181 -6.3762004 + 2 -2.2583461 -1.9098912 -5.7921267 0.3418821 1.0918710 1.0124951 + 3 -1.0068218 6.2057317 -2.0924026 -7.7947410 6.1953258 -2.1460633 + 13 14 15 16 17 + 1 1.1898211 -1.9980347 1.2303767 -0.7881215 6.8558191 + 2 6.5006904 0.1238512 -1.6738022 -6.1349682 -0.2027553 + 3 -1.3022724 7.1670170 -6.4230871 2.0680171 1.8576806 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784885 0.1144913 -0.2128971 0.0401549 0.1442532 -0.2045487 + 2 -0.3323081 0.0797992 0.2557099 0.7024729 -0.2209232 -0.9311698 + 3 0.0911750 -0.1149365 -0.0060665 -0.1994496 -0.0269167 0.4426677 + 7 8 9 10 11 12 + 1 0.4845344 -0.0518846 -0.2734366 -0.1604816 0.0654466 0.4532630 + 2 0.0960233 0.0486690 0.3715823 -0.0334939 -0.0063117 -0.0133310 + 3 0.0942689 -0.4616951 0.1756871 0.4728810 -0.4687324 0.1846355 + 13 14 15 16 17 + 1 -0.2056447 0.1991381 0.0024768 0.1718476 -0.4882241 + 2 -0.4406019 0.0059003 0.0524860 0.4208099 -0.0553133 + 3 0.1101411 -0.4434553 0.4804740 -0.1708491 -0.1598292 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9008610 4.6417837 3.0228244 -2.9170715 -3.9301514 -5.9321561 + 2 2.5197999 1.4754584 -1.8490203 5.2193583 2.0586413 -14.2039024 + 3 0.0988761 1.9611646 -1.1452699 -4.5372491 0.4610645 4.6277395 + 7 8 9 10 11 12 + 1 3.8578176 -0.0807270 -1.7533913 -1.3321093 1.0860258 3.7965123 + 2 1.2418696 1.0538503 3.4041512 -0.3168402 -0.6005115 -0.5545025 + 3 0.5953357 -3.7216837 1.2000701 4.9279500 -3.7235425 1.2816125 + 13 14 15 16 17 + 1 -0.9682259 1.5323086 -0.5158754 0.7309507 -4.1393761 + 2 -3.9215875 -0.1676798 0.9768137 3.6704419 -0.0063404 + 3 0.7784373 -4.3493434 3.9178727 -1.1937275 -1.1793068 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9008610 4.6417837 3.0228244 -2.9170715 -3.9301514 -5.9321561 + 2 2.5197999 1.4754584 -1.8490203 5.2193583 2.0586413 -14.2039024 + 3 0.0988761 1.9611646 -1.1452699 -4.5372491 0.4610645 4.6277395 + 7 8 9 10 11 12 + 1 3.8578176 -0.0807270 -1.7533913 -1.3321093 1.0860258 3.7965123 + 2 1.2418696 1.0538503 3.4041512 -0.3168402 -0.6005115 -0.5545025 + 3 0.5953357 -3.7216837 1.2000701 4.9279500 -3.7235425 1.2816125 + 13 14 15 16 17 + 1 -0.9682259 1.5323086 -0.5158754 0.7309507 -4.1393761 + 2 -3.9215875 -0.1676798 0.9768137 3.6704419 -0.0063404 + 3 0.7784373 -4.3493434 3.9178727 -1.1937275 -1.1793068 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124357 -0.0248669 0.0400259 0.0058187 -0.0294663 0.0273801 + 2 0.0608058 -0.0136818 -0.0475627 -0.0930917 0.0479202 0.1220122 + 3 -0.0179894 0.0280232 0.0018607 0.0180520 0.0065250 -0.0615923 + 7 8 9 10 11 12 + 1 -0.0837457 0.0085778 0.0469687 0.0301222 -0.0124136 -0.0793914 + 2 -0.0171616 -0.0100614 -0.0651601 0.0066565 0.0027253 0.0029883 + 3 -0.0160425 0.0802183 -0.0299609 -0.0888798 0.0811275 -0.0319188 + 13 14 15 16 17 + 1 0.0349137 -0.0341351 0.0004595 -0.0283833 0.0857000 + 2 0.0773696 0.0008934 -0.0106307 -0.0732903 0.0092691 + 3 -0.0188310 0.0769389 -0.0843793 0.0289150 0.0279335 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001055 -0.0000269 -0.0001798 0.0001599 -0.0000401 -0.0000321 + 2 0.0000227 -0.0000592 -0.0001441 -0.0000101 0.0000121 -0.0000255 + 3 -0.0000236 -0.0000494 0.0000696 -0.0000090 -0.0000119 0.0000208 + 7 8 9 10 11 12 + 1 0.0000389 0.0000046 0.0000062 -0.0000103 -0.0000195 -0.0000389 + 2 -0.0000137 0.0000067 0.0000628 0.0000049 -0.0000160 -0.0000598 + 3 0.0000059 -0.0000011 0.0000179 0.0000190 0.0000044 -0.0000033 + 13 14 15 16 17 + 1 0.0002092 -0.0000042 0.0000043 0.0000292 0.0000049 + 2 0.0001774 0.0000284 -0.0000020 -0.0000007 0.0000161 + 3 -0.0000609 -0.0000070 0.0000087 0.0000135 0.0000064 + Max gradient component = 2.092E-04 + RMS gradient = 6.265E-05 + Gradient time: CPU 122.53 s wall 122.54 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1784453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4827368236 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858888554 8.22E-06 + 2 -272.1857896844 1.31E-06 + 3 -272.1857897063 8.23E-07 + 4 -272.1857897144 2.30E-07 + 5 -272.1857897147 9.41E-08 + 6 -272.1857897145 4.79E-08 + 7 -272.1857897152 7.97E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 804.54 s wall 809.09 s + SCF energy in the final basis set = -272.1857897152 + Total energy in the final basis set = -272.1857897152 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.224 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.621 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.643 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680122 -0.028833 + 2 C -0.194035 0.649757 + 3 C -0.601821 -0.026632 + 4 C -0.048169 -0.067784 + 5 C -0.619169 0.004104 + 6 O -0.299212 0.368019 + 7 H 0.208384 0.041677 + 8 H 0.247243 0.012933 + 9 H 0.215266 0.002978 + 10 H 0.287789 -0.036760 + 11 H 0.196336 0.006739 + 12 H 0.197061 0.028590 + 13 H 0.226309 0.005721 + 14 H 0.230109 0.027269 + 15 H 0.227907 0.005100 + 16 H 0.195966 0.000959 + 17 H 0.210158 0.006164 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9554 Y -2.8574 Z 0.4036 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5971 XY -3.9904 YY -43.8433 + XZ 1.1488 YZ 0.6615 ZZ -39.0437 + Octopole Moments (Debye-Ang^2) + XXX 1.6670 XXY -4.1254 XYY -6.1106 + YYY -2.9922 XXZ 0.8131 XYZ 1.2799 + YYZ -0.0472 XZZ 1.0528 YZZ 1.0533 + ZZZ -0.6220 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5915 XXXY -0.4757 XXYY -157.5867 + XYYY -4.3445 YYYY -354.2697 XXXZ 9.4914 + XXYZ 1.7267 XYYZ 1.6366 YYYZ -0.8864 + XXZZ -107.0329 XYZZ 0.4883 YYZZ -74.8555 + XZZZ -2.9708 YZZZ 0.7941 ZZZZ -90.8087 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552780 1.6677377 5.7419191 -1.3928496 -5.7465922 -5.9255415 + 2 6.6856481 0.4938469 -5.2992500 2.5642772 5.3866861 -13.5804940 + 3 -1.1523527 3.8254786 -1.0494969 -5.0832067 0.9418003 3.6177247 + 7 8 9 10 11 12 + 1 2.1285956 0.3101114 -0.4989106 -0.1500358 0.8711760 2.2058866 + 2 0.9376096 0.8174400 2.0816137 0.0017782 -0.4877334 -0.4475770 + 3 0.3332654 -2.1025722 0.7466241 2.4827953 -2.0842514 0.7117552 + 13 14 15 16 17 + 1 -0.0498894 0.3007194 -0.7174305 -0.0862648 -2.3139093 + 2 -2.2181550 0.0370402 0.6551214 2.1169985 0.2551494 + 3 0.4332662 -2.4511438 2.1091253 -0.7323410 -0.5464705 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552780 1.6677377 5.7419191 -1.3928496 -5.7465922 -5.9255415 + 2 6.6856481 0.4938469 -5.2992500 2.5642772 5.3866861 -13.5804940 + 3 -1.1523527 3.8254786 -1.0494969 -5.0832067 0.9418003 3.6177247 + 7 8 9 10 11 12 + 1 2.1285956 0.3101114 -0.4989106 -0.1500358 0.8711760 2.2058866 + 2 0.9376096 0.8174400 2.0816137 0.0017782 -0.4877334 -0.4475770 + 3 0.3332654 -2.1025722 0.7466241 2.4827953 -2.0842514 0.7117552 + 13 14 15 16 17 + 1 -0.0498894 0.3007194 -0.7174305 -0.0862648 -2.3139093 + 2 -2.2181550 0.0370402 0.6551214 2.1169985 0.2551494 + 3 0.4332662 -2.4511438 2.1091253 -0.7323410 -0.5464705 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4898100 -6.3999246 -8.5828975 4.2654321 9.5612944 12.0342828 + 2 -8.9343479 -2.0367825 6.9333416 -8.3940972 -7.2720036 28.5939609 + 3 0.9799957 -5.7003643 2.2023694 9.8023359 -1.3823742 -8.6267459 + 7 8 9 10 11 12 + 1 -6.3871311 -0.1860119 2.4787362 1.6123141 -2.0098829 -6.3741266 + 2 -2.2584161 -1.9098279 -5.7923340 0.3419050 1.0918437 1.0159413 + 3 -1.0068109 6.2058052 -2.0924017 -7.7949936 6.1951924 -2.1470259 + 13 14 15 16 17 + 1 1.1778717 -1.9982271 1.2303875 -0.7881289 6.8558218 + 2 6.5083073 0.1239757 -1.6737656 -6.1349536 -0.2027470 + 3 -1.3044323 7.1667806 -6.4230640 2.0680274 1.8577063 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784986 0.1145647 -0.2136882 0.0400698 0.1443047 -0.2045235 + 2 -0.3322969 0.0797798 0.2567600 0.7025612 -0.2209551 -0.9312013 + 3 0.0911840 -0.1149014 -0.0064136 -0.1994637 -0.0269270 0.4426866 + 7 8 9 10 11 12 + 1 0.4845332 -0.0518868 -0.2734369 -0.1604660 0.0654136 0.4531402 + 2 0.0960293 0.0486615 0.3715986 -0.0334952 -0.0063364 -0.0135751 + 3 0.0942670 -0.4616996 0.1756897 0.4728866 -0.4687104 0.1847039 + 13 14 15 16 17 + 1 -0.2047736 0.1991469 0.0024746 0.1718481 -0.4882220 + 2 -0.4414112 0.0058974 0.0524864 0.4208105 -0.0553136 + 3 0.1103614 -0.4434561 0.4804730 -0.1708496 -0.1598307 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9004958 4.6424425 3.0146819 -2.9183282 -3.9295729 -5.9316177 + 2 2.5202097 1.4767298 -1.8428615 5.2203516 2.0583615 -14.2043081 + 3 0.0991364 1.9617485 -1.1484388 -4.5377322 0.4609625 4.6279501 + 7 8 9 10 11 12 + 1 3.8577863 -0.0807865 -1.7533523 -1.3319424 1.0856864 3.7944590 + 2 1.2419259 1.0537940 3.4043435 -0.3168366 -0.6005137 -0.5578065 + 3 0.5953263 -3.7217539 1.2000676 4.9282145 -3.7233483 1.2824675 + 13 14 15 16 17 + 1 -0.9581307 1.5324935 -0.5158870 0.7309582 -4.1393859 + 2 -3.9264903 -0.1677786 0.9767862 3.6704347 -0.0063416 + 3 0.7797425 -4.3491251 3.9178535 -1.1937386 -1.1793325 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9004958 4.6424425 3.0146819 -2.9183282 -3.9295729 -5.9316177 + 2 2.5202097 1.4767298 -1.8428615 5.2203516 2.0583615 -14.2043081 + 3 0.0991364 1.9617485 -1.1484388 -4.5377322 0.4609625 4.6279501 + 7 8 9 10 11 12 + 1 3.8577863 -0.0807865 -1.7533523 -1.3319424 1.0856864 3.7944590 + 2 1.2419259 1.0537940 3.4043435 -0.3168366 -0.6005137 -0.5578065 + 3 0.5953263 -3.7217539 1.2000676 4.9282145 -3.7233483 1.2824675 + 13 14 15 16 17 + 1 -0.9581307 1.5324935 -0.5158870 0.7309582 -4.1393859 + 2 -3.9264903 -0.1677786 0.9767862 3.6704347 -0.0063416 + 3 0.7797425 -4.3491251 3.9178535 -1.1937386 -1.1793325 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124390 -0.0248824 0.0401690 0.0058372 -0.0294749 0.0273722 + 2 0.0607998 -0.0136993 -0.0477413 -0.0931078 0.0479242 0.1220192 + 3 -0.0179932 0.0280156 0.0019308 0.0180588 0.0065267 -0.0615964 + 7 8 9 10 11 12 + 1 -0.0837453 0.0085785 0.0469681 0.0301198 -0.0124066 -0.0793536 + 2 -0.0171625 -0.0100601 -0.0651634 0.0066569 0.0027268 0.0030462 + 3 -0.0160423 0.0802193 -0.0299610 -0.0888837 0.0811229 -0.0319332 + 13 14 15 16 17 + 1 0.0347406 -0.0341380 0.0004598 -0.0283835 0.0857002 + 2 0.0775185 0.0008947 -0.0106305 -0.0732903 0.0092691 + 3 -0.0188708 0.0769367 -0.0843791 0.0289151 0.0279339 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000958 -0.0000622 0.0001842 0.0001613 -0.0000408 -0.0000277 + 2 0.0000129 -0.0001254 0.0002488 -0.0000149 0.0000130 -0.0000233 + 3 -0.0000298 -0.0000230 -0.0000491 -0.0000078 -0.0000117 0.0000192 + 7 8 9 10 11 12 + 1 0.0000386 0.0000046 0.0000047 -0.0000103 -0.0000136 0.0000055 + 2 -0.0000138 0.0000075 0.0000584 0.0000082 -0.0000130 0.0000289 + 3 0.0000054 -0.0000012 0.0000187 0.0000191 0.0000051 -0.0000325 + 13 14 15 16 17 + 1 -0.0001815 -0.0000052 0.0000043 0.0000291 0.0000048 + 2 -0.0002307 0.0000294 -0.0000021 -0.0000003 0.0000163 + 3 0.0000670 -0.0000076 0.0000087 0.0000133 0.0000064 + Max gradient component = 2.488E-04 + RMS gradient = 7.139E-05 + Gradient time: CPU 121.92 s wall 121.90 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0239851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4784546033 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1856097460 1.05E-05 + 2 -272.1857894063 1.78E-06 + 3 -272.1857894426 1.19E-06 + 4 -272.1857894583 3.80E-07 + 5 -272.1857894595 1.42E-07 + 6 -272.1857894598 4.33E-08 + 7 -272.1857894594 8.55E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 804.51 s wall 810.14 s + SCF energy in the final basis set = -272.1857894594 + Total energy in the final basis set = -272.1857894594 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.725 3.752 3.769 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.014 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.561 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.619 + 5.634 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.969 24.140 24.160 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.607 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.022 4.045 4.064 4.103 4.120 4.136 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.388 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.626 5.641 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.164 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680105 -0.028839 + 2 C -0.194248 0.649756 + 3 C -0.601336 -0.026635 + 4 C -0.048126 -0.067785 + 5 C -0.619191 0.004106 + 6 O -0.299232 0.368005 + 7 H 0.208387 0.041679 + 8 H 0.247236 0.012933 + 9 H 0.215268 0.002980 + 10 H 0.287789 -0.036754 + 11 H 0.196376 0.006741 + 12 H 0.197063 0.028576 + 13 H 0.225969 0.005741 + 14 H 0.230119 0.027271 + 15 H 0.227907 0.005101 + 16 H 0.195967 0.000959 + 17 H 0.210157 0.006164 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9550 Y -2.8579 Z 0.4038 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.5980 XY -3.9882 YY -43.8446 + XZ 1.1484 YZ 0.6620 ZZ -39.0451 + Octopole Moments (Debye-Ang^2) + XXX 1.6660 XXY -4.1327 XYY -6.1045 + YYY -3.0002 XXZ 0.8139 XYZ 1.2786 + YYZ -0.0465 XZZ 1.0540 YZZ 1.0494 + ZZZ -0.6211 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5764 XXXY -0.4643 XXYY -157.6067 + XYYY -4.3260 YYYY -354.3065 XXXZ 9.4909 + XXYZ 1.7297 XYYZ 1.6342 YYYZ -0.8846 + XXZZ -107.0339 XYZZ 0.4917 YYZZ -74.8654 + XZZZ -2.9713 YZZZ 0.7967 ZZZZ -90.8106 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553145 1.6679668 5.7409623 -1.3928027 -5.7465695 -5.9257019 + 2 6.6855668 0.4935955 -5.3022943 2.5643720 5.3867092 -13.5802714 + 3 -1.1523425 3.8254349 -1.0482697 -5.0832136 0.9418003 3.6177141 + 7 8 9 10 11 12 + 1 2.1285950 0.3101166 -0.4989060 -0.1500103 0.8711801 2.2057658 + 2 0.9375967 0.8174318 2.0816081 0.0017706 -0.4877566 -0.4476367 + 3 0.3332657 -2.1025670 0.7466238 2.4827798 -2.0841508 0.7117352 + 13 14 15 16 17 + 1 -0.0490451 0.3007307 -0.7174270 -0.0862608 -2.3139084 + 2 -2.2150193 0.0370506 0.6551247 2.1169993 0.2551527 + 3 0.4320194 -2.4511434 2.1091253 -0.7323407 -0.5464707 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553145 1.6679668 5.7409623 -1.3928027 -5.7465695 -5.9257019 + 2 6.6855668 0.4935955 -5.3022943 2.5643720 5.3867092 -13.5802714 + 3 -1.1523425 3.8254349 -1.0482697 -5.0832136 0.9418003 3.6177141 + 7 8 9 10 11 12 + 1 2.1285950 0.3101166 -0.4989060 -0.1500103 0.8711801 2.2057658 + 2 0.9375967 0.8174318 2.0816081 0.0017706 -0.4877566 -0.4476367 + 3 0.3332657 -2.1025670 0.7466238 2.4827798 -2.0841508 0.7117352 + 13 14 15 16 17 + 1 -0.0490451 0.3007307 -0.7174270 -0.0862608 -2.3139084 + 2 -2.2150193 0.0370506 0.6551247 2.1169993 0.2551527 + 3 0.4320194 -2.4511434 2.1091253 -0.7323407 -0.5464707 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4899035 -6.4005285 -8.5835222 4.2646192 9.5617603 12.0343878 + 2 -8.9344653 -2.0375104 6.9414800 -8.3938515 -7.2721659 28.5934905 + 3 0.9799384 -5.6995677 2.1979498 9.8020928 -1.3823607 -8.6266028 + 7 8 9 10 11 12 + 1 -6.3871236 -0.1860533 2.4787409 1.6123681 -2.0101866 -6.3753424 + 2 -2.2582773 -1.9098036 -5.7923430 0.3418642 1.0914851 1.0138559 + 3 -1.0068283 6.2057752 -2.0923911 -7.7948493 6.1954796 -2.1465322 + 13 14 15 16 17 + 1 1.1809329 -1.9982037 1.2303578 -0.7881350 6.8558317 + 2 6.5037934 0.1239187 -1.6737731 -6.1349454 -0.2027523 + 3 -1.3015997 7.1668603 -6.4230641 2.0680095 1.8576902 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785051 0.1145778 -0.2136817 0.0401095 0.1442611 -0.2045228 + 2 -0.3322636 0.0799257 0.2558058 0.7025300 -0.2209397 -0.9311853 + 3 0.0911908 -0.1149433 -0.0060181 -0.1994568 -0.0269268 0.4426729 + 7 8 9 10 11 12 + 1 0.4845360 -0.0518854 -0.2734375 -0.1604751 0.0654458 0.4532102 + 2 0.0960203 0.0486617 0.3716013 -0.0334894 -0.0062793 -0.0134055 + 3 0.0942696 -0.4617014 0.1756884 0.4728863 -0.4687395 0.1846560 + 13 14 15 16 17 + 1 -0.2048802 0.1991468 0.0024764 0.1718487 -0.4882245 + 2 -0.4408606 0.0058965 0.0524862 0.4208093 -0.0553134 + 3 0.1100796 -0.4434524 0.4804731 -0.1708485 -0.1598299 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9005603 4.6428051 3.0158835 -2.9175965 -3.9300244 -5.9315695 + 2 2.5203787 1.4775729 -1.8477990 5.2200354 2.0584865 -14.2040703 + 3 0.0991750 1.9610298 -1.1454038 -4.5374858 0.4609489 4.6278283 + 7 8 9 10 11 12 + 1 3.8577766 -0.0807513 -1.7533611 -1.3320138 1.0859580 3.7957289 + 2 1.2418080 1.0537777 3.4043558 -0.3167931 -0.6001822 -0.5558376 + 3 0.5953411 -3.7217273 1.2000591 4.9280846 -3.7237161 1.2820484 + 13 14 15 16 17 + 1 -0.9615578 1.5324591 -0.5158623 0.7309596 -4.1393943 + 2 -3.9248789 -0.1677313 0.9767907 3.6704266 -0.0063398 + 3 0.7782124 -4.3492094 3.9178536 -1.1937218 -1.1793170 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9005603 4.6428051 3.0158835 -2.9175965 -3.9300244 -5.9315695 + 2 2.5203787 1.4775729 -1.8477990 5.2200354 2.0584865 -14.2040703 + 3 0.0991750 1.9610298 -1.1454038 -4.5374858 0.4609489 4.6278283 + 7 8 9 10 11 12 + 1 3.8577766 -0.0807513 -1.7533611 -1.3320138 1.0859580 3.7957289 + 2 1.2418080 1.0537777 3.4043558 -0.3167931 -0.6001822 -0.5558376 + 3 0.5953411 -3.7217273 1.2000591 4.9280846 -3.7237161 1.2820484 + 13 14 15 16 17 + 1 -0.9615578 1.5324591 -0.5158623 0.7309596 -4.1393943 + 2 -3.9248789 -0.1677313 0.9767907 3.6704266 -0.0063398 + 3 0.7782124 -4.3492094 3.9178536 -1.1937218 -1.1793170 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124393 -0.0248849 0.0401723 0.0058284 -0.0294678 0.0273744 + 2 0.0607963 -0.0137179 -0.0475880 -0.0931029 0.0479227 0.1220161 + 3 -0.0179939 0.0280250 0.0018576 0.0180557 0.0065269 -0.0615941 + 7 8 9 10 11 12 + 1 -0.0837454 0.0085781 0.0469683 0.0301212 -0.0124123 -0.0793780 + 2 -0.0171608 -0.0100601 -0.0651639 0.0066560 0.0027198 0.0030108 + 3 -0.0160426 0.0802192 -0.0299608 -0.0888824 0.0811309 -0.0319263 + 13 14 15 16 17 + 1 0.0347675 -0.0341374 0.0004594 -0.0283835 0.0857004 + 2 0.0774293 0.0008942 -0.0106305 -0.0732902 0.0092691 + 3 -0.0188223 0.0769376 -0.0843792 0.0289149 0.0279336 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000944 -0.0000637 -0.0001859 0.0001579 -0.0000404 -0.0000320 + 2 0.0000129 -0.0001342 -0.0003955 -0.0000170 0.0000128 -0.0000203 + 3 -0.0000323 -0.0000213 0.0001157 -0.0000076 -0.0000114 0.0000185 + 7 8 9 10 11 12 + 1 0.0000386 0.0000047 0.0000047 -0.0000099 -0.0000150 -0.0000156 + 2 -0.0000131 0.0000074 0.0000584 0.0000083 -0.0000132 -0.0000131 + 3 0.0000055 -0.0000012 0.0000194 0.0000190 0.0000041 -0.0000190 + 13 14 15 16 17 + 1 0.0002172 -0.0000045 0.0000043 0.0000290 0.0000049 + 2 0.0004639 0.0000288 -0.0000020 -0.0000003 0.0000163 + 3 -0.0001106 -0.0000073 0.0000088 0.0000134 0.0000063 + Max gradient component = 4.639E-04 + RMS gradient = 1.039E-04 + Gradient time: CPU 121.71 s wall 121.94 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0219851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4868333635 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1860524694 1.41E-05 + 2 -272.1857892628 2.37E-06 + 3 -272.1857893262 1.64E-06 + 4 -272.1857893557 5.48E-07 + 5 -272.1857893580 2.04E-07 + 6 -272.1857893583 5.52E-08 + 7 -272.1857893585 1.21E-08 + 8 -272.1857893582 3.06E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 915.92 s wall 924.60 s + SCF energy in the final basis set = -272.1857893582 + Total energy in the final basis set = -272.1857893582 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.224 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.410 1.417 1.431 1.441 1.468 + 1.475 1.482 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.056 4.083 4.120 4.127 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.163 5.236 5.290 5.368 + 5.395 5.415 5.467 5.517 5.564 5.593 5.605 5.621 + 5.637 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.545 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.218 0.221 0.224 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.394 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.346 4.353 4.389 4.390 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.629 5.643 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.978 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680157 -0.028825 + 2 C -0.194106 0.649727 + 3 C -0.601790 -0.026626 + 4 C -0.048091 -0.067755 + 5 C -0.619110 0.004105 + 6 O -0.299258 0.368001 + 7 H 0.208372 0.041676 + 8 H 0.247242 0.012934 + 9 H 0.215270 0.002979 + 10 H 0.287798 -0.036751 + 11 H 0.196346 0.006745 + 12 H 0.197000 0.028581 + 13 H 0.226353 0.005718 + 14 H 0.230096 0.027265 + 15 H 0.227900 0.005101 + 16 H 0.195969 0.000959 + 17 H 0.210167 0.006166 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9551 Y -2.8576 Z 0.4036 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5961 XY -3.9889 YY -43.8462 + XZ 1.1486 YZ 0.6617 ZZ -39.0432 + Octopole Moments (Debye-Ang^2) + XXX 1.6586 XXY -4.1270 XYY -6.1043 + YYY -2.9960 XXZ 0.8139 XYZ 1.2791 + YYZ -0.0463 XZZ 1.0514 YZZ 1.0549 + ZZZ -0.6220 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5516 XXXY -0.4840 XXYY -157.5917 + XYYY -4.3372 YYYY -354.2776 XXXZ 9.4901 + XXYZ 1.7282 XYYZ 1.6346 YYYZ -0.8845 + XXZZ -107.0291 XYZZ 0.4848 YYZZ -74.8511 + XZZZ -2.9703 YZZZ 0.7934 ZZZZ -90.8076 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553206 1.6678257 5.7439161 -1.3930094 -5.7466382 -5.9259089 + 2 6.6857235 0.4942399 -5.2991573 2.5643890 5.3867316 -13.5805099 + 3 -1.1523624 3.8255372 -1.0498879 -5.0832673 0.9417976 3.6177069 + 7 8 9 10 11 12 + 1 2.1286035 0.3101165 -0.4989084 -0.1500326 0.8712359 2.2058984 + 2 0.9376139 0.8174482 2.0816218 0.0018080 -0.4877659 -0.4476501 + 3 0.3332653 -2.1025775 0.7466245 2.4828244 -2.0842748 0.7117508 + 13 14 15 16 17 + 1 -0.0515068 0.3007076 -0.7174367 -0.0862683 -2.3139150 + 2 -2.2188312 0.0370529 0.6551277 2.1170051 0.2551527 + 3 0.4337131 -2.4511646 2.1091285 -0.7323423 -0.5464714 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553206 1.6678257 5.7439161 -1.3930094 -5.7466382 -5.9259089 + 2 6.6857235 0.4942399 -5.2991573 2.5643890 5.3867316 -13.5805099 + 3 -1.1523624 3.8255372 -1.0498879 -5.0832673 0.9417976 3.6177069 + 7 8 9 10 11 12 + 1 2.1286035 0.3101165 -0.4989084 -0.1500326 0.8712359 2.2058984 + 2 0.9376139 0.8174482 2.0816218 0.0018080 -0.4877659 -0.4476501 + 3 0.3332653 -2.1025775 0.7466245 2.4828244 -2.0842748 0.7117508 + 13 14 15 16 17 + 1 -0.0515068 0.3007076 -0.7174367 -0.0862683 -2.3139150 + 2 -2.2188312 0.0370529 0.6551277 2.1170051 0.2551527 + 3 0.4337131 -2.4511646 2.1091285 -0.7323423 -0.5464714 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4901768 -6.3988826 -8.5924888 4.2650522 9.5614727 12.0352525 + 2 -8.9338026 -2.0348959 6.9347997 -8.3934704 -7.2722196 28.5937904 + 3 0.9803217 -5.7005899 2.2026300 9.8021427 -1.3824861 -8.6266264 + 7 8 9 10 11 12 + 1 -6.3871784 -0.1860423 2.4787640 1.6124125 -2.0100142 -6.3749839 + 2 -2.2584850 -1.9099152 -5.7921170 0.3419228 1.0922296 1.0145797 + 3 -1.0068046 6.2057618 -2.0924129 -7.7948828 6.1950363 -2.1465582 + 13 14 15 16 17 + 1 1.1867793 -1.9980673 1.2304067 -0.7881151 6.8558096 + 2 6.5051982 0.1239084 -1.6737945 -6.1349783 -0.2027503 + 3 -1.3051067 7.1669324 -6.4230878 2.0680349 1.8576955 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784820 0.1144776 -0.2129012 0.0401142 0.1442970 -0.2045490 + 2 -0.3323414 0.0796534 0.2566633 0.7025036 -0.2209387 -0.9311856 + 3 0.0911684 -0.1148945 -0.0064626 -0.1994557 -0.0269176 0.4426810 + 7 8 9 10 11 12 + 1 0.4845315 -0.0518861 -0.2734360 -0.1604725 0.0654143 0.4531929 + 2 0.0960324 0.0486688 0.3715796 -0.0334998 -0.0063689 -0.0135007 + 3 0.0942663 -0.4616933 0.1756884 0.4728811 -0.4687031 0.1846836 + 13 14 15 16 17 + 1 -0.2055397 0.1991389 0.0024750 0.1718470 -0.4882217 + 2 -0.4411514 0.0059012 0.0524863 0.4208113 -0.0553134 + 3 0.1104231 -0.4434589 0.4804741 -0.1708502 -0.1598300 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007961 4.6414180 3.0216437 -2.9178211 -3.9296986 -5.9322001 + 2 2.5196338 1.4746153 -1.8440880 5.2196666 2.0585175 -14.2041389 + 3 0.0988400 1.9618823 -1.1483092 -4.5374841 0.4610690 4.6278547 + 7 8 9 10 11 12 + 1 3.8578279 -0.0807619 -1.7533819 -1.3320389 1.0857539 3.7952417 + 2 1.2419876 1.0538662 3.4041382 -0.3168837 -0.6008429 -0.5564704 + 3 0.5953210 -3.7217104 1.2000783 4.9280776 -3.7231725 1.2820327 + 13 14 15 16 17 + 1 -0.9648109 1.5323516 -0.5159004 0.7309489 -4.1393681 + 2 -3.9231929 -0.1677274 0.9768091 3.6704517 -0.0063419 + 3 0.7799674 -4.3492544 3.9178733 -1.1937442 -1.1793213 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007961 4.6414180 3.0216437 -2.9178211 -3.9296986 -5.9322001 + 2 2.5196338 1.4746153 -1.8440880 5.2196666 2.0585175 -14.2041389 + 3 0.0988400 1.9618823 -1.1483092 -4.5374841 0.4610690 4.6278547 + 7 8 9 10 11 12 + 1 3.8578279 -0.0807619 -1.7533819 -1.3320389 1.0857539 3.7952417 + 2 1.2419876 1.0538662 3.4041382 -0.3168837 -0.6008429 -0.5564704 + 3 0.5953210 -3.7217104 1.2000783 4.9280776 -3.7231725 1.2820327 + 13 14 15 16 17 + 1 -0.9648109 1.5323516 -0.5159004 0.7309489 -4.1393681 + 2 -3.9231929 -0.1677274 0.9768091 3.6704517 -0.0063419 + 3 0.7799674 -4.3492544 3.9178733 -1.1937442 -1.1793213 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124354 -0.0248644 0.0400221 0.0058276 -0.0294733 0.0273777 + 2 0.0608093 -0.0136631 -0.0477160 -0.0930964 0.0479216 0.1220152 + 3 -0.0179888 0.0280137 0.0019340 0.0180549 0.0065250 -0.0615945 + 7 8 9 10 11 12 + 1 -0.0837456 0.0085782 0.0469685 0.0301208 -0.0124079 -0.0793670 + 2 -0.0171633 -0.0100614 -0.0651597 0.0066574 0.0027322 0.0030237 + 3 -0.0160421 0.0802184 -0.0299611 -0.0888811 0.0811195 -0.0319258 + 13 14 15 16 17 + 1 0.0348873 -0.0341359 0.0004598 -0.0283833 0.0856998 + 2 0.0774587 0.0008939 -0.0106307 -0.0732905 0.0092691 + 3 -0.0188796 0.0769380 -0.0843793 0.0289152 0.0279337 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001068 -0.0000256 0.0001918 0.0001637 -0.0000404 -0.0000278 + 2 0.0000226 -0.0000504 0.0005017 -0.0000076 0.0000124 -0.0000288 + 3 -0.0000211 -0.0000511 -0.0000958 -0.0000095 -0.0000121 0.0000217 + 7 8 9 10 11 12 + 1 0.0000388 0.0000045 0.0000062 -0.0000106 -0.0000181 -0.0000179 + 2 -0.0000144 0.0000067 0.0000628 0.0000048 -0.0000158 -0.0000178 + 3 0.0000058 -0.0000011 0.0000172 0.0000191 0.0000054 -0.0000168 + 13 14 15 16 17 + 1 -0.0001909 -0.0000052 0.0000044 0.0000293 0.0000047 + 2 -0.0005186 0.0000290 -0.0000021 -0.0000007 0.0000161 + 3 0.0001172 -0.0000074 0.0000087 0.0000134 0.0000064 + Max gradient component = 5.186E-04 + RMS gradient = 1.152E-04 + Gradient time: CPU 122.07 s wall 122.23 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1955788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4834587392 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1856821083 5.70E-06 + 2 -272.1857897357 9.47E-07 + 3 -272.1857897464 6.82E-07 + 4 -272.1857897517 2.13E-07 + 5 -272.1857897521 9.92E-08 + 6 -272.1857897527 2.63E-08 + 7 -272.1857897527 5.23E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 801.07 s wall 807.50 s + SCF energy in the final basis set = -272.1857897527 + Total energy in the final basis set = -272.1857897527 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.636 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.526 1.545 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.341 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.643 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680085 -0.028837 + 2 C -0.193969 0.649754 + 3 C -0.601985 -0.026611 + 4 C -0.048157 -0.067778 + 5 C -0.619135 0.004107 + 6 O -0.299239 0.368004 + 7 H 0.208379 0.041679 + 8 H 0.247239 0.012934 + 9 H 0.215265 0.002979 + 10 H 0.287771 -0.036752 + 11 H 0.196491 0.006738 + 12 H 0.196973 0.028570 + 13 H 0.226317 0.005720 + 14 H 0.230099 0.027268 + 15 H 0.227905 0.005100 + 16 H 0.195971 0.000959 + 17 H 0.210160 0.006165 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9549 Y -2.8577 Z 0.4040 + Tot 3.4858 + Quadrupole Moments (Debye-Ang) + XX -39.5970 XY -3.9885 YY -43.8443 + XZ 1.1486 YZ 0.6634 ZZ -39.0447 + Octopole Moments (Debye-Ang^2) + XXX 1.6615 XXY -4.1298 XYY -6.1055 + YYY -2.9950 XXZ 0.8116 XYZ 1.2774 + YYZ -0.0430 XZZ 1.0539 YZZ 1.0515 + ZZZ -0.6247 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5588 XXXY -0.4748 XXYY -157.5971 + XYYY -4.3353 YYYY -354.2795 XXXZ 9.4980 + XXYZ 1.7282 XYYZ 1.6308 YYYZ -0.8796 + XXZZ -107.0334 XYZZ 0.4892 YYZZ -74.8586 + XZZZ -2.9662 YZZZ 0.7901 ZZZZ -90.8083 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553178 1.6679037 5.7428557 -1.3929398 -5.7466052 -5.9258196 + 2 6.6856551 0.4938663 -5.2999188 2.5644074 5.3867217 -13.5803870 + 3 -1.1523137 3.8256494 -1.0480244 -5.0831756 0.9418218 3.6178554 + 7 8 9 10 11 12 + 1 2.1285993 0.3101165 -0.4989072 -0.1500146 0.8712467 2.2058198 + 2 0.9376055 0.8174453 2.0816146 0.0017671 -0.4876992 -0.4476512 + 3 0.3332704 -2.1025692 0.7466276 2.4828063 -2.0842494 0.7117907 + 13 14 15 16 17 + 1 -0.0506746 0.3007089 -0.7174303 -0.0862651 -2.3139122 + 2 -2.2177697 0.0370624 0.6551246 2.1170030 0.2551531 + 3 0.4313409 -2.4511525 2.1091298 -0.7323389 -0.5464688 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553178 1.6679037 5.7428557 -1.3929398 -5.7466052 -5.9258196 + 2 6.6856551 0.4938663 -5.2999188 2.5644074 5.3867217 -13.5803870 + 3 -1.1523137 3.8256494 -1.0480244 -5.0831756 0.9418218 3.6178554 + 7 8 9 10 11 12 + 1 2.1285993 0.3101165 -0.4989072 -0.1500146 0.8712467 2.2058198 + 2 0.9376055 0.8174453 2.0816146 0.0017671 -0.4876992 -0.4476512 + 3 0.3332704 -2.1025692 0.7466276 2.4828063 -2.0842494 0.7117907 + 13 14 15 16 17 + 1 -0.0506746 0.3007089 -0.7174303 -0.0862651 -2.3139122 + 2 -2.2177697 0.0370624 0.6551246 2.1170030 0.2551531 + 3 0.4313409 -2.4511525 2.1091298 -0.7323389 -0.5464688 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4901714 -6.3993195 -8.5900610 4.2653917 9.5613618 12.0346957 + 2 -8.9340174 -2.0354013 6.9344529 -8.3945305 -7.2717214 28.5935783 + 3 0.9800284 -5.6987942 2.1915836 9.8021193 -1.3822423 -8.6270404 + 7 8 9 10 11 12 + 1 -6.3871510 -0.1860055 2.4787705 1.6122984 -2.0088304 -6.3757634 + 2 -2.2583559 -1.9098834 -5.7922894 0.3417216 1.0941593 1.0132150 + 3 -1.0068599 6.2058127 -2.0923459 -7.7949745 6.1942783 -2.1464326 + 13 14 15 16 17 + 1 1.1847994 -1.9980787 1.2303710 -0.7881292 6.8558217 + 2 6.5066069 0.1239276 -1.6737691 -6.1349231 -0.2027701 + 3 -1.2945604 7.1668055 -6.4230807 2.0680100 1.8576933 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784814 0.1145166 -0.2131759 0.0400881 0.1443021 -0.2045302 + 2 -0.3323186 0.0797085 0.2565718 0.7025655 -0.2209678 -0.9311795 + 3 0.0911796 -0.1150321 -0.0055728 -0.1994614 -0.0269352 0.4426854 + 7 8 9 10 11 12 + 1 0.4845359 -0.0518883 -0.2734389 -0.1604691 0.0653534 0.4532392 + 2 0.0960247 0.0486677 0.3715953 -0.0334823 -0.0064771 -0.0133956 + 3 0.0942704 -0.4617013 0.1756848 0.4728844 -0.4686429 0.1846623 + 13 14 15 16 17 + 1 -0.2052892 0.1991372 0.0024762 0.1718486 -0.4882243 + 2 -0.4411897 0.0058964 0.0524850 0.4208079 -0.0553123 + 3 0.1096312 -0.4434465 0.4804737 -0.1708489 -0.1598306 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9008016 4.6417115 3.0203760 -2.9182145 -3.9296248 -5.9317488 + 2 2.5198913 1.4753982 -1.8432360 5.2206574 2.0580511 -14.2040522 + 3 0.0990707 1.9601052 -1.1398632 -4.5375475 0.4608151 4.6281153 + 7 8 9 10 11 12 + 1 3.8578006 -0.0807967 -1.7533877 -1.3319463 1.0846304 3.7960589 + 2 1.2418740 1.0538378 3.4043021 -0.3166535 -0.6027098 -0.5552083 + 3 0.5953673 -3.7217623 1.2000129 4.9281861 -3.7225004 1.2818909 + 13 14 15 16 17 + 1 -0.9637297 1.5323639 -0.5158722 0.7309584 -4.1393805 + 2 -3.9252660 -0.1677518 0.9767877 3.6704015 -0.0063234 + 3 0.7724400 -4.3491504 3.9178652 -1.1937237 -1.1793213 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9008016 4.6417115 3.0203760 -2.9182145 -3.9296248 -5.9317488 + 2 2.5198913 1.4753982 -1.8432360 5.2206574 2.0580511 -14.2040522 + 3 0.0990707 1.9601052 -1.1398632 -4.5375475 0.4608151 4.6281153 + 7 8 9 10 11 12 + 1 3.8578006 -0.0807967 -1.7533877 -1.3319463 1.0846304 3.7960589 + 2 1.2418740 1.0538378 3.4043021 -0.3166535 -0.6027098 -0.5552083 + 3 0.5953673 -3.7217623 1.2000129 4.9281861 -3.7225004 1.2818909 + 13 14 15 16 17 + 1 -0.9637297 1.5323639 -0.5158722 0.7309584 -4.1393805 + 2 -3.9252660 -0.1677518 0.9767877 3.6704015 -0.0063234 + 3 0.7724400 -4.3491504 3.9178652 -1.1937237 -1.1793213 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124356 -0.0248699 0.0400661 0.0058352 -0.0294743 0.0273734 + 2 0.0608050 -0.0136804 -0.0477117 -0.0931109 0.0479287 0.1220149 + 3 -0.0179915 0.0280415 0.0017644 0.0180567 0.0065289 -0.0615967 + 7 8 9 10 11 12 + 1 -0.0837456 0.0085788 0.0469687 0.0301201 -0.0123903 -0.0793820 + 2 -0.0171616 -0.0100611 -0.0651628 0.0066543 0.0027630 0.0030014 + 3 -0.0160429 0.0802195 -0.0299600 -0.0888831 0.0811076 -0.0319239 + 13 14 15 16 17 + 1 0.0348440 -0.0341359 0.0004596 -0.0283835 0.0857001 + 2 0.0774782 0.0008944 -0.0106304 -0.0732898 0.0092688 + 3 -0.0187263 0.0769365 -0.0843793 0.0289149 0.0279337 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000979 -0.0000577 0.0000608 0.0001607 -0.0000404 -0.0000295 + 2 0.0000153 -0.0001087 0.0001581 -0.0000111 0.0000125 -0.0000256 + 3 -0.0000264 -0.0000302 -0.0001125 -0.0000085 -0.0000117 0.0000191 + 7 8 9 10 11 12 + 1 0.0000392 0.0000048 0.0000055 -0.0000115 0.0000098 -0.0000275 + 2 -0.0000133 0.0000063 0.0000598 0.0000071 0.0000362 -0.0000388 + 3 0.0000053 -0.0000007 0.0000193 0.0000193 -0.0000068 -0.0000126 + 13 14 15 16 17 + 1 -0.0000501 -0.0000047 0.0000043 0.0000291 0.0000049 + 2 -0.0001403 0.0000290 -0.0000021 -0.0000005 0.0000162 + 3 0.0001253 -0.0000073 0.0000087 0.0000134 0.0000063 + Max gradient component = 1.607E-04 + RMS gradient = 5.392E-05 + Gradient time: CPU 121.81 s wall 122.05 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1975788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4818227476 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857440044 5.90E-06 + 2 -272.1857897481 8.73E-07 + 3 -272.1857897599 4.87E-07 + 4 -272.1857897625 1.87E-07 + 5 -272.1857897626 8.55E-08 + 6 -272.1857897629 3.01E-08 + 7 -272.1857897624 6.29E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 801.01 s wall 808.93 s + SCF energy in the final basis set = -272.1857897624 + Total energy in the final basis set = -272.1857897624 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.784 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.607 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.136 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.164 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680177 -0.028827 + 2 C -0.194386 0.649730 + 3 C -0.601141 -0.026649 + 4 C -0.048060 -0.067761 + 5 C -0.619168 0.004103 + 6 O -0.299251 0.368000 + 7 H 0.208380 0.041676 + 8 H 0.247239 0.012933 + 9 H 0.215273 0.002980 + 10 H 0.287816 -0.036753 + 11 H 0.196231 0.006748 + 12 H 0.197090 0.028587 + 13 H 0.226005 0.005739 + 14 H 0.230116 0.027269 + 15 H 0.227902 0.005101 + 16 H 0.195965 0.000958 + 17 H 0.210165 0.006166 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9552 Y -2.8579 Z 0.4034 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.5972 XY -3.9885 YY -43.8465 + XZ 1.1483 YZ 0.6603 ZZ -39.0436 + Octopole Moments (Debye-Ang^2) + XXX 1.6630 XXY -4.1299 XYY -6.1034 + YYY -3.0012 XXZ 0.8163 XYZ 1.2803 + YYZ -0.0498 XZZ 1.0515 YZZ 1.0528 + ZZZ -0.6184 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5693 XXXY -0.4735 XXYY -157.6013 + XYYY -4.3278 YYYY -354.3046 XXXZ 9.4830 + XXYZ 1.7297 XYYZ 1.6380 YYYZ -0.8895 + XXZZ -107.0297 XYZZ 0.4872 YYZZ -74.8578 + XZZZ -2.9754 YZZZ 0.8000 ZZZZ -90.8099 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553173 1.6678890 5.7420173 -1.3928722 -5.7466025 -5.9257912 + 2 6.6856352 0.4939686 -5.3015370 2.5643537 5.3867190 -13.5803942 + 3 -1.1523913 3.8253224 -1.0501286 -5.0833053 0.9417761 3.6175657 + 7 8 9 10 11 12 + 1 2.1285991 0.3101166 -0.4989073 -0.1500282 0.8711694 2.2058443 + 2 0.9376051 0.8174347 2.0816153 0.0018116 -0.4878232 -0.4476355 + 3 0.3332605 -2.1025753 0.7466207 2.4827978 -2.0841761 0.7116953 + 13 14 15 16 17 + 1 -0.0498723 0.3007293 -0.7174334 -0.0862640 -2.3139111 + 2 -2.2160760 0.0370412 0.6551278 2.1170014 0.2551523 + 3 0.4343871 -2.4511555 2.1091240 -0.7323441 -0.5464734 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553173 1.6678890 5.7420173 -1.3928722 -5.7466025 -5.9257912 + 2 6.6856352 0.4939686 -5.3015370 2.5643537 5.3867190 -13.5803942 + 3 -1.1523913 3.8253224 -1.0501286 -5.0833053 0.9417761 3.6175657 + 7 8 9 10 11 12 + 1 2.1285991 0.3101166 -0.4989073 -0.1500282 0.8711694 2.2058443 + 2 0.9376051 0.8174347 2.0816153 0.0018116 -0.4878232 -0.4476355 + 3 0.3332605 -2.1025753 0.7466207 2.4827978 -2.0841761 0.7116953 + 13 14 15 16 17 + 1 -0.0498723 0.3007293 -0.7174334 -0.0862640 -2.3139111 + 2 -2.2160760 0.0370412 0.6551278 2.1170014 0.2551523 + 3 0.4343871 -2.4511555 2.1091240 -0.7323441 -0.5464734 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4899057 -6.4000973 -8.5859335 4.2642719 9.5618709 12.0349464 + 2 -8.9342480 -2.0369955 6.9418223 -8.3928078 -7.2726562 28.5937038 + 3 0.9802363 -5.7013635 2.2089873 9.8021179 -1.3826077 -8.6261914 + 7 8 9 10 11 12 + 1 -6.3871500 -0.1860899 2.4787345 1.6124797 -2.0113684 -6.3745643 + 2 -2.2584057 -1.9098347 -5.7921692 0.3420653 1.0895562 1.0152180 + 3 -1.0067731 6.2057226 -2.0924577 -7.7947573 6.1962364 -2.1466587 + 13 14 15 16 17 + 1 1.1829039 -1.9981880 1.2303926 -0.7881214 6.8558188 + 2 6.5023825 0.1238991 -1.6737985 -6.1349990 -0.2027326 + 3 -1.3121360 7.1669878 -6.4230697 2.0680343 1.8576924 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785061 0.1145396 -0.2134083 0.0401359 0.1442560 -0.2045418 + 2 -0.3322866 0.0798700 0.2558980 0.7024693 -0.2209112 -0.9311915 + 3 0.0911793 -0.1148058 -0.0069071 -0.1994512 -0.0269090 0.4426686 + 7 8 9 10 11 12 + 1 0.4845316 -0.0518831 -0.2734346 -0.1604783 0.0655066 0.4531640 + 2 0.0960279 0.0486627 0.3715854 -0.0335068 -0.0061710 -0.0135103 + 3 0.0942655 -0.4616932 0.1756919 0.4728828 -0.4687995 0.1846773 + 13 14 15 16 17 + 1 -0.2051301 0.1991482 0.0024751 0.1718472 -0.4882219 + 2 -0.4408227 0.0059013 0.0524875 0.4208126 -0.0553145 + 3 0.1108706 -0.4434647 0.4804734 -0.1708498 -0.1598293 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9005519 4.6425167 3.0171397 -2.9171958 -3.9300981 -5.9320225 + 2 2.5201190 1.4767816 -1.8486451 5.2190597 2.0589454 -14.2041578 + 3 0.0989398 1.9628074 -1.1538452 -4.5374240 0.4612057 4.6275701 + 7 8 9 10 11 12 + 1 3.8578030 -0.0807167 -1.7533555 -1.3321041 1.0870795 3.7949131 + 2 1.2419210 1.0538055 3.4041907 -0.3170233 -0.5983162 -0.5570974 + 3 0.5952950 -3.7216738 1.2001242 4.9279758 -3.7243873 1.2821911 + 13 14 15 16 17 + 1 -0.9626342 1.5324428 -0.5158897 0.7309507 -4.1393810 + 2 -3.9228058 -0.1677065 0.9768119 3.6704754 -0.0063583 + 3 0.7857340 -4.3493140 3.9178603 -1.1937422 -1.1793169 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9005519 4.6425167 3.0171397 -2.9171958 -3.9300981 -5.9320225 + 2 2.5201190 1.4767816 -1.8486451 5.2190597 2.0589454 -14.2041578 + 3 0.0989398 1.9628074 -1.1538452 -4.5374240 0.4612057 4.6275701 + 7 8 9 10 11 12 + 1 3.8578030 -0.0807167 -1.7533555 -1.3321041 1.0870795 3.7949131 + 2 1.2419210 1.0538055 3.4041907 -0.3170233 -0.5983162 -0.5570974 + 3 0.5952950 -3.7216738 1.2001242 4.9279758 -3.7243873 1.2821911 + 13 14 15 16 17 + 1 -0.9626342 1.5324428 -0.5158897 0.7309507 -4.1393810 + 2 -3.9228058 -0.1677065 0.9768119 3.6704754 -0.0063583 + 3 0.7857340 -4.3493140 3.9178603 -1.1937422 -1.1793169 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124392 -0.0248794 0.0401286 0.0058208 -0.0294668 0.0273787 + 2 0.0608006 -0.0137005 -0.0475921 -0.0930886 0.0479157 0.1220165 + 3 -0.0179911 0.0279973 0.0020270 0.0180540 0.0065229 -0.0615919 + 7 8 9 10 11 12 + 1 -0.0837455 0.0085775 0.0469681 0.0301219 -0.0124299 -0.0793631 + 2 -0.0171625 -0.0100604 -0.0651608 0.0066591 0.0026891 0.0030330 + 3 -0.0160419 0.0802181 -0.0299619 -0.0888804 0.0811427 -0.0319281 + 13 14 15 16 17 + 1 0.0348105 -0.0341372 0.0004597 -0.0283833 0.0857001 + 2 0.0774096 0.0008937 -0.0106308 -0.0732909 0.0092693 + 3 -0.0189754 0.0769391 -0.0843792 0.0289152 0.0279336 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001033 -0.0000314 -0.0000563 0.0001606 -0.0000404 -0.0000303 + 2 0.0000202 -0.0000759 -0.0000539 -0.0000137 0.0000127 -0.0000233 + 3 -0.0000270 -0.0000423 0.0001334 -0.0000085 -0.0000119 0.0000210 + 7 8 9 10 11 12 + 1 0.0000383 0.0000043 0.0000053 -0.0000091 -0.0000428 -0.0000059 + 2 -0.0000142 0.0000078 0.0000615 0.0000060 -0.0000651 0.0000079 + 3 0.0000060 -0.0000016 0.0000173 0.0000188 0.0000162 -0.0000232 + 13 14 15 16 17 + 1 0.0000778 -0.0000049 0.0000043 0.0000291 0.0000048 + 2 0.0000875 0.0000288 -0.0000020 -0.0000005 0.0000162 + 3 -0.0001196 -0.0000073 0.0000088 0.0000134 0.0000064 + Max gradient component = 1.606E-04 + RMS gradient = 4.807E-05 + Gradient time: CPU 121.87 s wall 122.05 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5543061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4832098318 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858889209 4.83E-06 + 2 -272.1857897237 8.90E-07 + 3 -272.1857897347 7.82E-07 + 4 -272.1857897425 2.27E-07 + 5 -272.1857897434 1.38E-07 + 6 -272.1857897442 5.29E-08 + 7 -272.1857897446 3.13E-08 + 8 -272.1857897446 1.66E-08 + 9 -272.1857897447 8.35E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1029.18 s wall 1035.68 s + SCF energy in the final basis set = -272.1857897447 + Total energy in the final basis set = -272.1857897447 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.678 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.117 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.009 5.055 5.106 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 7.000 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.250 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.682 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.434 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680207 -0.028844 + 2 C -0.193790 0.649664 + 3 C -0.601611 -0.026624 + 4 C -0.048886 -0.067800 + 5 C -0.619012 0.004118 + 6 O -0.299208 0.368152 + 7 H 0.208395 0.041686 + 8 H 0.247254 0.012930 + 9 H 0.215264 0.002976 + 10 H 0.287794 -0.036747 + 11 H 0.196353 0.006741 + 12 H 0.197039 0.028584 + 13 H 0.226142 0.005725 + 14 H 0.230467 0.027222 + 15 H 0.227910 0.005096 + 16 H 0.195957 0.000955 + 17 H 0.210138 0.006166 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9553 Y -2.8576 Z 0.4042 + Tot 3.4860 + Quadrupole Moments (Debye-Ang) + XX -39.5969 XY -3.9877 YY -43.8453 + XZ 1.1497 YZ 0.6618 ZZ -39.0431 + Octopole Moments (Debye-Ang^2) + XXX 1.6585 XXY -4.1281 XYY -6.1064 + YYY -2.9976 XXZ 0.8156 XYZ 1.2787 + YYZ -0.0456 XZZ 1.0525 YZZ 1.0523 + ZZZ -0.6176 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5712 XXXY -0.4685 XXYY -157.6006 + XYYY -4.3300 YYYY -354.2938 XXXZ 9.4890 + XXYZ 1.7287 XYYZ 1.6340 YYYZ -0.8847 + XXZZ -107.0308 XYZZ 0.4890 YYZZ -74.8577 + XZZZ -2.9691 YZZZ 0.7957 ZZZZ -90.7995 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552962 1.6678787 5.7423537 -1.3922714 -5.7465916 -5.9256282 + 2 6.6855544 0.4938836 -5.3006625 2.5642909 5.3868482 -13.5805472 + 3 -1.1524225 3.8252943 -1.0491768 -5.0819142 0.9419621 3.6179084 + 7 8 9 10 11 12 + 1 2.1285951 0.3101073 -0.4989026 -0.1500155 0.8711781 2.2058259 + 2 0.9375993 0.8174115 2.0816081 0.0017884 -0.4877445 -0.4476404 + 3 0.3332605 -2.1025755 0.7466193 2.4827923 -2.0842174 0.7117367 + 13 14 15 16 17 + 1 -0.0502742 0.3000545 -0.7174271 -0.0862525 -2.3139264 + 2 -2.2169125 0.0372082 0.6551307 2.1170182 0.2551655 + 3 0.4328549 -2.4524679 2.1091363 -0.7323335 -0.5464570 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552962 1.6678787 5.7423537 -1.3922714 -5.7465916 -5.9256282 + 2 6.6855544 0.4938836 -5.3006625 2.5642909 5.3868482 -13.5805472 + 3 -1.1524225 3.8252943 -1.0491768 -5.0819142 0.9419621 3.6179084 + 7 8 9 10 11 12 + 1 2.1285951 0.3101073 -0.4989026 -0.1500155 0.8711781 2.2058259 + 2 0.9375993 0.8174115 2.0816081 0.0017884 -0.4877445 -0.4476404 + 3 0.3332605 -2.1025755 0.7466193 2.4827923 -2.0842174 0.7117367 + 13 14 15 16 17 + 1 -0.0502742 0.3000545 -0.7174271 -0.0862525 -2.3139264 + 2 -2.2169125 0.0372082 0.6551307 2.1170182 0.2551655 + 3 0.4328549 -2.4524679 2.1091363 -0.7323335 -0.5464570 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4912158 -6.3984261 -8.5886360 4.2597258 9.5613175 12.0350795 + 2 -8.9347974 -2.0357582 6.9379792 -8.3930269 -7.2717722 28.5925162 + 3 0.9790571 -5.6977348 2.1998136 9.7937517 -1.3807827 -8.6249994 + 7 8 9 10 11 12 + 1 -6.3870860 -0.1859409 2.4787489 1.6123350 -2.0103294 -6.3750382 + 2 -2.2582913 -1.9097562 -5.7921826 0.3419126 1.0918960 1.0141652 + 3 -1.0067316 6.2058467 -2.0924585 -7.7948817 6.1953683 -2.1464987 + 13 14 15 16 17 + 1 1.1838104 -1.9923084 1.2302296 -0.7881410 6.8558750 + 2 6.5045222 0.1239432 -1.6735756 -6.1349025 -0.2028717 + 3 -1.3034477 7.1709454 -6.4229151 2.0680471 1.8576202 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784294 0.1144626 -0.2132644 0.0405027 0.1442911 -0.2045770 + 2 -0.3322847 0.0797840 0.2562527 0.7024636 -0.2209585 -0.9310911 + 3 0.0912615 -0.1150761 -0.0061984 -0.1987961 -0.0270427 0.4425422 + 7 8 9 10 11 12 + 1 0.4845311 -0.0518907 -0.2734402 -0.1604696 0.0654493 0.4531942 + 2 0.0960209 0.0486646 0.3715919 -0.0334959 -0.0063286 -0.0134493 + 3 0.0942626 -0.4617047 0.1756938 0.4728865 -0.4687303 0.1846686 + 13 14 15 16 17 + 1 -0.2052080 0.1987289 0.0024892 0.1718432 -0.4882130 + 2 -0.4410150 0.0058880 0.0524664 0.4207962 -0.0553053 + 3 0.1102589 -0.4438152 0.4804585 -0.1708463 -0.1598230 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9018241 4.6408721 3.0194617 -2.9136789 -3.9295793 -5.9322809 + 2 2.5207534 1.4756759 -1.8458656 5.2193917 2.0579677 -14.2029395 + 3 0.1000817 1.9594106 -1.1463182 -4.5308463 0.4593380 4.6261718 + 7 8 9 10 11 12 + 1 3.8577438 -0.0808504 -1.7533695 -1.3319809 1.0860984 3.7953731 + 2 1.2418178 1.0537468 3.4042043 -0.3168555 -0.6005643 -0.5561071 + 3 0.5952558 -3.7217869 1.2001255 4.9281040 -3.7235422 1.2820014 + 13 14 15 16 17 + 1 -0.9631407 1.5277225 -0.5157484 0.7309634 -4.1394301 + 2 -3.9240656 -0.1679043 0.9766091 3.6703770 -0.0062419 + 3 0.7791894 -4.3518540 3.9177076 -1.1937699 -1.1792684 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9018241 4.6408721 3.0194617 -2.9136789 -3.9295793 -5.9322809 + 2 2.5207534 1.4756759 -1.8458656 5.2193917 2.0579677 -14.2029395 + 3 0.1000817 1.9594106 -1.1463182 -4.5308463 0.4593380 4.6261718 + 7 8 9 10 11 12 + 1 3.8577438 -0.0808504 -1.7533695 -1.3319809 1.0860984 3.7953731 + 2 1.2418178 1.0537468 3.4042043 -0.3168555 -0.6005643 -0.5561071 + 3 0.5952558 -3.7217869 1.2001255 4.9281040 -3.7235422 1.2820014 + 13 14 15 16 17 + 1 -0.9631407 1.5277225 -0.5157484 0.7309634 -4.1394301 + 2 -3.9240656 -0.1679043 0.9766091 3.6703770 -0.0062419 + 3 0.7791894 -4.3518540 3.9177076 -1.1937699 -1.1792684 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124219 -0.0248563 0.0400878 0.0057526 -0.0294743 0.0273852 + 2 0.0607933 -0.0136858 -0.0476531 -0.0930906 0.0479314 0.1219935 + 3 -0.0180074 0.0280483 0.0018874 0.0179329 0.0065523 -0.0615655 + 7 8 9 10 11 12 + 1 -0.0837449 0.0085798 0.0469687 0.0301205 -0.0124132 -0.0793709 + 2 -0.0171611 -0.0100597 -0.0651615 0.0066569 0.0027265 0.0030166 + 3 -0.0160413 0.0802203 -0.0299619 -0.0888826 0.0811275 -0.0319257 + 13 14 15 16 17 + 1 0.0348270 -0.0340577 0.0004572 -0.0283833 0.0857000 + 2 0.0774448 0.0008968 -0.0106269 -0.0732889 0.0092676 + 3 -0.0188524 0.0769969 -0.0843769 0.0289153 0.0279327 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001031 -0.0000690 0.0000029 0.0000307 -0.0000366 -0.0000214 + 2 0.0000190 -0.0001004 0.0000506 0.0000287 0.0000166 -0.0000680 + 3 -0.0000297 -0.0000577 0.0000077 0.0001280 0.0000270 0.0000574 + 7 8 9 10 11 12 + 1 0.0000392 0.0000051 0.0000053 -0.0000105 -0.0000169 -0.0000159 + 2 -0.0000144 0.0000071 0.0000602 0.0000064 -0.0000149 -0.0000150 + 3 0.0000061 -0.0000001 0.0000183 0.0000185 0.0000058 -0.0000175 + 13 14 15 16 17 + 1 0.0000144 0.0001399 0.0000005 0.0000298 0.0000055 + 2 -0.0000261 0.0000319 0.0000037 0.0000000 0.0000143 + 3 0.0000031 -0.0001947 0.0000104 0.0000127 0.0000046 + Max gradient component = 1.947E-04 + RMS gradient = 5.049E-05 + Gradient time: CPU 122.84 s wall 122.77 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5523061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4820732802 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1856373746 7.69E-06 + 2 -272.1857896526 1.58E-06 + 3 -272.1857896863 1.52E-06 + 4 -272.1857897155 4.35E-07 + 5 -272.1857897209 2.35E-07 + 6 -272.1857897249 1.01E-07 + 7 -272.1857897273 5.88E-08 + 8 -272.1857897286 2.97E-08 + 9 -272.1857897292 1.52E-08 + 10 -272.1857897293 8.25E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1141.34 s wall 1150.97 s + SCF energy in the final basis set = -272.1857897293 + Total energy in the final basis set = -272.1857897293 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.658 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.289 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.833 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.368 6.891 6.932 + 6.991 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680057 -0.028819 + 2 C -0.194562 0.649819 + 3 C -0.601515 -0.026636 + 4 C -0.047329 -0.067738 + 5 C -0.619290 0.004092 + 6 O -0.299283 0.367851 + 7 H 0.208364 0.041669 + 8 H 0.247224 0.012937 + 9 H 0.215274 0.002982 + 10 H 0.287793 -0.036758 + 11 H 0.196368 0.006745 + 12 H 0.197023 0.028574 + 13 H 0.226180 0.005734 + 14 H 0.229748 0.027315 + 15 H 0.227896 0.005106 + 16 H 0.195979 0.000962 + 17 H 0.210187 0.006164 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9548 Y -2.8579 Z 0.4032 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5973 XY -3.9894 YY -43.8454 + XZ 1.1473 YZ 0.6619 ZZ -39.0453 + Octopole Moments (Debye-Ang^2) + XXX 1.6661 XXY -4.1317 XYY -6.1025 + YYY -2.9986 XXZ 0.8122 XYZ 1.2790 + YYZ -0.0472 XZZ 1.0529 YZZ 1.0520 + ZZZ -0.6256 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5570 XXXY -0.4798 XXYY -157.5978 + XYYY -4.3331 YYYY -354.2903 XXXZ 9.4920 + XXYZ 1.7292 XYYZ 1.6348 YYYZ -0.8845 + XXZZ -107.0322 XYZZ 0.4874 YYZZ -74.8588 + XZZZ -2.9725 YZZZ 0.7944 ZZZZ -90.8187 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553388 1.6679138 5.7425205 -1.3935377 -5.7466160 -5.9259823 + 2 6.6857359 0.4939515 -5.3007913 2.5644702 5.3865926 -13.5802339 + 3 -1.1522824 3.8256778 -1.0489784 -5.0845673 0.9416359 3.6175126 + 7 8 9 10 11 12 + 1 2.1286033 0.3101258 -0.4989118 -0.1500274 0.8712379 2.2058384 + 2 0.9376114 0.8174685 2.0816218 0.0017903 -0.4877780 -0.4476463 + 3 0.3332704 -2.1025690 0.7466289 2.4828118 -2.0842081 0.7117493 + 13 14 15 16 17 + 1 -0.0502736 0.3013806 -0.7174367 -0.0862765 -2.3138970 + 2 -2.2169357 0.0368951 0.6551218 2.1169862 0.2551400 + 3 0.4328753 -2.4498397 2.1091175 -0.7323495 -0.5464851 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553388 1.6679138 5.7425205 -1.3935377 -5.7466160 -5.9259823 + 2 6.6857359 0.4939515 -5.3007913 2.5644702 5.3865926 -13.5802339 + 3 -1.1522824 3.8256778 -1.0489784 -5.0845673 0.9416359 3.6175126 + 7 8 9 10 11 12 + 1 2.1286033 0.3101258 -0.4989118 -0.1500274 0.8712379 2.2058384 + 2 0.9376114 0.8174685 2.0816218 0.0017903 -0.4877780 -0.4476463 + 3 0.3332704 -2.1025690 0.7466289 2.4828118 -2.0842081 0.7117493 + 13 14 15 16 17 + 1 -0.0502736 0.3013806 -0.7174367 -0.0862765 -2.3138970 + 2 -2.2169357 0.0368951 0.6551218 2.1169862 0.2551400 + 3 0.4328753 -2.4498397 2.1091175 -0.7323495 -0.5464851 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4888693 -6.4009780 -8.5873672 4.2699090 9.5619222 12.0345696 + 2 -8.9334770 -2.0366408 6.9382918 -8.3942986 -7.2726134 28.5947655 + 3 0.9812036 -5.7024229 2.2007664 9.8104948 -1.3840711 -8.6282360 + 7 8 9 10 11 12 + 1 -6.3872163 -0.1861542 2.4787570 1.6124444 -2.0098718 -6.3752890 + 2 -2.2584710 -1.9099629 -5.7922781 0.3418741 1.0918195 1.0142699 + 3 -1.0069015 6.2056907 -2.0923460 -7.7948534 6.1951486 -2.1465918 + 13 14 15 16 17 + 1 1.1838972 -2.0039444 1.2305345 -0.7881094 6.8557658 + 2 6.5044805 0.1238825 -1.6739916 -6.1350193 -0.2026311 + 3 -1.3032576 7.1628487 -6.4232364 2.0679977 1.8577661 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785573 0.1145923 -0.2133190 0.0397237 0.1442665 -0.2044955 + 2 -0.3323196 0.0797945 0.2562177 0.7025702 -0.2209198 -0.9312799 + 3 0.0910977 -0.1147617 -0.0062823 -0.2001172 -0.0268012 0.4428121 + 7 8 9 10 11 12 + 1 0.4845365 -0.0518808 -0.2734333 -0.1604779 0.0654108 0.4532089 + 2 0.0960318 0.0486659 0.3715890 -0.0334933 -0.0063195 -0.0134568 + 3 0.0942732 -0.4616901 0.1756829 0.4728811 -0.4687124 0.1846709 + 13 14 15 16 17 + 1 -0.2052117 0.1995552 0.0024621 0.1718526 -0.4882331 + 2 -0.4409986 0.0059098 0.0525060 0.4208242 -0.0553215 + 3 0.1102438 -0.4430959 0.4804885 -0.1708524 -0.1598370 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8995368 4.6433446 3.0180608 -2.9217073 -3.9301502 -5.9314972 + 2 2.5192650 1.4765059 -1.8460136 5.2203134 2.0590363 -14.2052704 + 3 0.0979327 1.9635015 -1.1473968 -4.5441329 0.4626864 4.6295172 + 7 8 9 10 11 12 + 1 3.8578610 -0.0806632 -1.7533745 -1.3320707 1.0856139 3.7955984 + 2 1.2419778 1.0538975 3.4042904 -0.3168210 -0.6004617 -0.5562006 + 3 0.5954065 -3.7216512 1.2000125 4.9280610 -3.7233475 1.2820797 + 13 14 15 16 17 + 1 -0.9632263 1.5370744 -0.5160140 0.7309453 -4.1393318 + 2 -3.9240163 -0.1675528 0.9769903 3.6704997 -0.0064398 + 3 0.7789907 -4.3466121 3.9180191 -1.1936965 -1.1793704 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8995368 4.6433446 3.0180608 -2.9217073 -3.9301502 -5.9314972 + 2 2.5192650 1.4765059 -1.8460136 5.2203134 2.0590363 -14.2052704 + 3 0.0979327 1.9635015 -1.1473968 -4.5441329 0.4626864 4.6295172 + 7 8 9 10 11 12 + 1 3.8578610 -0.0806632 -1.7533745 -1.3320707 1.0856139 3.7955984 + 2 1.2419778 1.0538975 3.4042904 -0.3168210 -0.6004617 -0.5562006 + 3 0.5954065 -3.7216512 1.2000125 4.9280610 -3.7233475 1.2820797 + 13 14 15 16 17 + 1 -0.9632263 1.5370744 -0.5160140 0.7309453 -4.1393318 + 2 -3.9240163 -0.1675528 0.9769903 3.6704997 -0.0064398 + 3 0.7789907 -4.3466121 3.9180191 -1.1936965 -1.1793704 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124528 -0.0248929 0.0401067 0.0059030 -0.0294667 0.0273671 + 2 0.0608122 -0.0136952 -0.0476509 -0.0931088 0.0479129 0.1220378 + 3 -0.0179753 0.0279904 0.0019041 0.0181779 0.0064995 -0.0616232 + 7 8 9 10 11 12 + 1 -0.0837462 0.0085766 0.0469682 0.0301215 -0.0124070 -0.0793741 + 2 -0.0171631 -0.0100619 -0.0651621 0.0066565 0.0027256 0.0030178 + 3 -0.0160435 0.0802173 -0.0299600 -0.0888809 0.0811229 -0.0319264 + 13 14 15 16 17 + 1 0.0348276 -0.0342153 0.0004621 -0.0283835 0.0857002 + 2 0.0774432 0.0008913 -0.0106342 -0.0732918 0.0092706 + 3 -0.0188495 0.0768787 -0.0843816 0.0289147 0.0279346 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000981 -0.0000202 0.0000018 0.0002906 -0.0000442 -0.0000383 + 2 0.0000166 -0.0000842 0.0000537 -0.0000537 0.0000085 0.0000191 + 3 -0.0000236 -0.0000148 0.0000130 -0.0001447 -0.0000505 -0.0000173 + 7 8 9 10 11 12 + 1 0.0000383 0.0000041 0.0000055 -0.0000101 -0.0000162 -0.0000175 + 2 -0.0000131 0.0000070 0.0000610 0.0000067 -0.0000141 -0.0000160 + 3 0.0000052 -0.0000023 0.0000183 0.0000195 0.0000036 -0.0000183 + 13 14 15 16 17 + 1 0.0000132 -0.0001496 0.0000081 0.0000284 0.0000042 + 2 -0.0000268 0.0000259 -0.0000078 -0.0000010 0.0000181 + 3 0.0000028 0.0001798 0.0000071 0.0000141 0.0000082 + Max gradient component = 2.906E-04 + RMS gradient = 6.291E-05 + Gradient time: CPU 122.39 s wall 122.51 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2256403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4827108733 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858502969 5.11E-06 + 2 -272.1857896763 1.23E-06 + 3 -272.1857896734 1.77E-06 + 4 -272.1857897035 1.75E-07 + 5 -272.1857897047 1.05E-07 + 6 -272.1857897052 5.22E-08 + 7 -272.1857897057 2.92E-08 + 8 -272.1857897055 1.51E-08 + 9 -272.1857897057 6.66E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1030.04 s wall 1040.26 s + SCF energy in the final basis set = -272.1857897057 + Total energy in the final basis set = -272.1857897057 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.106 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 7.000 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.346 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.256 + 1.279 1.292 1.293 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.368 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680175 -0.028821 + 2 C -0.194127 0.649703 + 3 C -0.601569 -0.026624 + 4 C -0.048205 -0.067858 + 5 C -0.619212 0.004127 + 6 O -0.299179 0.368070 + 7 H 0.208375 0.041681 + 8 H 0.247241 0.012932 + 9 H 0.215256 0.002979 + 10 H 0.287791 -0.036752 + 11 H 0.196357 0.006742 + 12 H 0.197037 0.028573 + 13 H 0.226177 0.005731 + 14 H 0.230190 0.027298 + 15 H 0.227910 0.005098 + 16 H 0.195971 0.000957 + 17 H 0.210160 0.006163 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9548 Y -2.8578 Z 0.4038 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5968 XY -3.9894 YY -43.8453 + XZ 1.1484 YZ 0.6632 ZZ -39.0438 + Octopole Moments (Debye-Ang^2) + XXX 1.6647 XXY -4.1327 XYY -6.1039 + YYY -3.0021 XXZ 0.8137 XYZ 1.2802 + YYZ -0.0454 XZZ 1.0532 YZZ 1.0524 + ZZZ -0.6207 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5607 XXXY -0.4806 XXYY -157.6000 + XYYY -4.3362 YYYY -354.2955 XXXZ 9.4898 + XXYZ 1.7294 XYYZ 1.6350 YYYZ -0.8868 + XXZZ -107.0306 XYZZ 0.4874 YYZZ -74.8572 + XZZZ -2.9709 YZZZ 0.7955 ZZZZ -90.8065 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552268 1.6678623 5.7425015 -1.3929950 -5.7464761 -5.9259622 + 2 6.6856389 0.4940438 -5.3006681 2.5655785 5.3867515 -13.5803975 + 3 -1.1524169 3.8254430 -1.0490394 -5.0830363 0.9416475 3.6180564 + 7 8 9 10 11 12 + 1 2.1285932 0.3100881 -0.4989141 -0.1500223 0.8712248 2.2058351 + 2 0.9376067 0.8174305 2.0816091 0.0017988 -0.4877490 -0.4476389 + 3 0.3332623 -2.1025755 0.7466145 2.4827997 -2.0842111 0.7117446 + 13 14 15 16 17 + 1 -0.0502623 0.3008751 -0.7174274 -0.0862486 -2.3138989 + 2 -2.2169253 0.0356474 0.6551313 2.1169815 0.2551607 + 3 0.4328757 -2.4514436 2.1091177 -0.7323611 -0.5464774 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552268 1.6678623 5.7425015 -1.3929950 -5.7464761 -5.9259622 + 2 6.6856389 0.4940438 -5.3006681 2.5655785 5.3867515 -13.5803975 + 3 -1.1524169 3.8254430 -1.0490394 -5.0830363 0.9416475 3.6180564 + 7 8 9 10 11 12 + 1 2.1285932 0.3100881 -0.4989141 -0.1500223 0.8712248 2.2058351 + 2 0.9376067 0.8174305 2.0816091 0.0017988 -0.4877490 -0.4476389 + 3 0.3332623 -2.1025755 0.7466145 2.4827997 -2.0842111 0.7117446 + 13 14 15 16 17 + 1 -0.0502623 0.3008751 -0.7174274 -0.0862486 -2.3138989 + 2 -2.2169253 0.0356474 0.6551313 2.1169815 0.2551607 + 3 0.4328757 -2.4514436 2.1091177 -0.7323611 -0.5464774 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4905257 -6.3993265 -8.5882366 4.2666632 9.5626388 12.0333212 + 2 -8.9340157 -2.0367466 6.9384882 -8.4009930 -7.2729563 28.5922178 + 3 0.9802637 -5.7000062 2.2001589 9.7988293 -1.3837099 -8.6238481 + 7 8 9 10 11 12 + 1 -6.3870733 -0.1861339 2.4787328 1.6123789 -2.0100349 -6.3752218 + 2 -2.2583153 -1.9098811 -5.7922053 0.3418148 1.0918484 1.0141615 + 3 -1.0067136 6.2058539 -2.0924498 -7.7949380 6.1951580 -2.1466127 + 13 14 15 16 17 + 1 1.1839064 -1.9991816 1.2305773 -0.7882665 6.8557822 + 2 6.5043980 0.1340227 -1.6741196 -6.1349704 -0.2027481 + 3 -1.3032265 7.1688381 -6.4232874 2.0679794 1.8577111 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784850 0.1145356 -0.2133018 0.0400658 0.1442097 -0.2044370 + 2 -0.3323285 0.0798214 0.2562118 0.7031189 -0.2209218 -0.9310917 + 3 0.0911685 -0.1149278 -0.0062243 -0.1993324 -0.0268407 0.4424727 + 7 8 9 10 11 12 + 1 0.4845287 -0.0518748 -0.2734367 -0.1604703 0.0654247 0.4532061 + 2 0.0960205 0.0486692 0.3715913 -0.0334900 -0.0063268 -0.0134496 + 3 0.0942610 -0.4617013 0.1756948 0.4728870 -0.4687158 0.1846741 + 13 14 15 16 17 + 1 -0.2052145 0.1991584 0.0024659 0.1718580 -0.4882328 + 2 -0.4409985 0.0051585 0.0525042 0.4208232 -0.0553121 + 3 0.1102400 -0.4434644 0.4804911 -0.1708479 -0.1598345 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9012531 4.6417481 3.0189454 -2.9194074 -3.9309459 -5.9303386 + 2 2.5199176 1.4764841 -1.8463337 5.2253985 2.0592303 -14.2027737 + 3 0.0989466 1.9614288 -1.1467769 -4.5344879 0.4623474 4.6249651 + 7 8 9 10 11 12 + 1 3.8577350 -0.0806519 -1.7533447 -1.3320165 1.0857785 3.7955372 + 2 1.2418357 1.0538491 3.4042273 -0.3167732 -0.6005132 -0.5561055 + 3 0.5952374 -3.7217979 1.2001208 4.9281534 -3.7233500 1.2821026 + 13 14 15 16 17 + 1 -0.9632443 1.5332953 -0.5160681 0.7310698 -4.1393449 + 2 -3.9239434 -0.1757159 0.9771116 3.6704579 -0.0063535 + 3 0.7789626 -4.3509220 3.9180670 -1.1936703 -1.1793265 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9012531 4.6417481 3.0189454 -2.9194074 -3.9309459 -5.9303386 + 2 2.5199176 1.4764841 -1.8463337 5.2253985 2.0592303 -14.2027737 + 3 0.0989466 1.9614288 -1.1467769 -4.5344879 0.4623474 4.6249651 + 7 8 9 10 11 12 + 1 3.8577350 -0.0806519 -1.7533447 -1.3320165 1.0857785 3.7955372 + 2 1.2418357 1.0538491 3.4042273 -0.3167732 -0.6005132 -0.5561055 + 3 0.5952374 -3.7217979 1.2001208 4.9281534 -3.7233500 1.2821026 + 13 14 15 16 17 + 1 -0.9632443 1.5332953 -0.5160681 0.7310698 -4.1393449 + 2 -3.9239434 -0.1757159 0.9771116 3.6704579 -0.0063535 + 3 0.7789626 -4.3509220 3.9180670 -1.1936703 -1.1793265 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124306 -0.0248714 0.0400961 0.0058519 -0.0294538 0.0273514 + 2 0.0608053 -0.0136952 -0.0476459 -0.0932046 0.0479128 0.1219936 + 3 -0.0179905 0.0280200 0.0018938 0.0180101 0.0065056 -0.0615480 + 7 8 9 10 11 12 + 1 -0.0837446 0.0085766 0.0469681 0.0301208 -0.0124089 -0.0793732 + 2 -0.0171610 -0.0100612 -0.0651617 0.0066559 0.0027263 0.0030164 + 3 -0.0160410 0.0802204 -0.0299620 -0.0888828 0.0811236 -0.0319269 + 13 14 15 16 17 + 1 0.0348280 -0.0341489 0.0004628 -0.0283857 0.0857004 + 2 0.0774426 0.0010341 -0.0106356 -0.0732909 0.0092693 + 3 -0.0188489 0.0769604 -0.0843826 0.0289147 0.0279339 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001002 -0.0000519 0.0000045 0.0001785 -0.0000273 -0.0000650 + 2 0.0000176 -0.0000925 0.0000522 -0.0001017 0.0000164 -0.0000515 + 3 -0.0000286 -0.0000423 0.0000121 -0.0000172 -0.0000500 0.0000980 + 7 8 9 10 11 12 + 1 0.0000391 0.0000040 0.0000054 -0.0000095 -0.0000159 -0.0000167 + 2 -0.0000134 0.0000066 0.0000607 0.0000063 -0.0000143 -0.0000161 + 3 0.0000060 -0.0000005 0.0000183 0.0000193 0.0000046 -0.0000183 + 13 14 15 16 17 + 1 0.0000133 -0.0000017 0.0000106 0.0000269 0.0000060 + 2 -0.0000266 0.0001468 -0.0000080 0.0000012 0.0000163 + 3 0.0000030 -0.0000315 0.0000058 0.0000147 0.0000066 + Max gradient component = 1.785E-04 + RMS gradient = 4.896E-05 + Gradient time: CPU 121.36 s wall 121.47 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2236403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4825708384 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858212841 5.49E-06 + 2 -272.1857897754 1.81E-06 + 3 -272.1857897672 2.29E-06 + 4 -272.1857898153 2.33E-07 + 5 -272.1857898161 1.30E-07 + 6 -272.1857898159 3.31E-08 + 7 -272.1857898162 1.32E-08 + 8 -272.1857898164 8.54E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 916.57 s wall 925.04 s + SCF energy in the final basis set = -272.1857898164 + Total energy in the final basis set = -272.1857898164 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.117 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.663 5.692 6.170 6.394 6.867 6.904 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.286 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.682 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.636 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680088 -0.028841 + 2 C -0.194227 0.649772 + 3 C -0.601556 -0.026636 + 4 C -0.048012 -0.067685 + 5 C -0.619090 0.004082 + 6 O -0.299311 0.367942 + 7 H 0.208383 0.041674 + 8 H 0.247237 0.012935 + 9 H 0.215282 0.002980 + 10 H 0.287795 -0.036753 + 11 H 0.196365 0.006744 + 12 H 0.197025 0.028584 + 13 H 0.226145 0.005729 + 14 H 0.230026 0.027242 + 15 H 0.227896 0.005103 + 16 H 0.195965 0.000961 + 17 H 0.210164 0.006167 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9553 Y -2.8577 Z 0.4036 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.5974 XY -3.9876 YY -43.8455 + XZ 1.1486 YZ 0.6605 ZZ -39.0446 + Octopole Moments (Debye-Ang^2) + XXX 1.6598 XXY -4.1270 XYY -6.1049 + YYY -2.9941 XXZ 0.8142 XYZ 1.2775 + YYZ -0.0474 XZZ 1.0522 YZZ 1.0519 + ZZZ -0.6224 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5678 XXXY -0.4676 XXYY -157.5984 + XYYY -4.3268 YYYY -354.2886 XXXZ 9.4913 + XXYZ 1.7285 XYYZ 1.6338 YYYZ -0.8824 + XXZZ -107.0324 XYZZ 0.4891 YYZZ -74.8593 + XZZZ -2.9707 YZZZ 0.7946 ZZZZ -90.8117 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6554083 1.6679302 5.7423726 -1.3928157 -5.7467317 -5.9256488 + 2 6.6856513 0.4937912 -5.3007855 2.5631832 5.3866891 -13.5803834 + 3 -1.1522880 3.8255289 -1.0491159 -5.0834475 0.9419504 3.6173649 + 7 8 9 10 11 12 + 1 2.1286052 0.3101450 -0.4989004 -0.1500205 0.8711912 2.2058291 + 2 0.9376039 0.8174495 2.0816207 0.0017798 -0.4877735 -0.4476478 + 3 0.3332687 -2.1025690 0.7466338 2.4828045 -2.0842144 0.7117414 + 13 14 15 16 17 + 1 -0.0502854 0.3005621 -0.7174363 -0.0862805 -2.3139244 + 2 -2.2169229 0.0384555 0.6551212 2.1170229 0.2551448 + 3 0.4328545 -2.4508616 2.1091360 -0.7323219 -0.5464648 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6554083 1.6679302 5.7423726 -1.3928157 -5.7467317 -5.9256488 + 2 6.6856513 0.4937912 -5.3007855 2.5631832 5.3866891 -13.5803834 + 3 -1.1522880 3.8255289 -1.0491159 -5.0834475 0.9419504 3.6173649 + 7 8 9 10 11 12 + 1 2.1286052 0.3101450 -0.4989004 -0.1500205 0.8711912 2.2058291 + 2 0.9376039 0.8174495 2.0816207 0.0017798 -0.4877735 -0.4476478 + 3 0.3332687 -2.1025690 0.7466338 2.4828045 -2.0842144 0.7117414 + 13 14 15 16 17 + 1 -0.0502854 0.3005621 -0.7174363 -0.0862805 -2.3139244 + 2 -2.2169229 0.0384555 0.6551212 2.1170229 0.2551448 + 3 0.4328545 -2.4508616 2.1091360 -0.7323219 -0.5464648 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4895588 -6.4001013 -8.5877586 4.2630253 9.5605683 12.0363174 + 2 -8.9342494 -2.0356719 6.9377824 -8.3862889 -7.2714247 28.5950274 + 3 0.9799926 -5.7001603 2.2004207 9.8054387 -1.3811602 -8.6293833 + 7 8 9 10 11 12 + 1 -6.3872300 -0.1859604 2.4787727 1.6124054 -2.0101652 -6.3751069 + 2 -2.2584480 -1.9098380 -5.7922549 0.3419739 1.0918675 1.0142725 + 3 -1.0069182 6.2056841 -2.0923538 -7.7947933 6.1953591 -2.1464778 + 13 14 15 16 17 + 1 1.1838017 -1.9970723 1.2301894 -0.7879827 6.8558560 + 2 6.5046034 0.1138013 -1.6734487 -6.1349519 -0.2027521 + 3 -1.3034790 7.1649529 -6.4228636 2.0680645 1.8576768 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785016 0.1145207 -0.2132819 0.0401569 0.1443495 -0.2046346 + 2 -0.3322764 0.0797584 0.2562585 0.7019112 -0.2209563 -0.9312765 + 3 0.0911910 -0.1149097 -0.0062563 -0.1995825 -0.0270022 0.4428813 + 7 8 9 10 11 12 + 1 0.4845389 -0.0518967 -0.2734368 -0.1604775 0.0654354 0.4531971 + 2 0.0960323 0.0486613 0.3715895 -0.0334993 -0.0063214 -0.0134564 + 3 0.0942748 -0.4616934 0.1756819 0.4728803 -0.4687268 0.1846654 + 13 14 15 16 17 + 1 -0.2052053 0.1991260 0.0024852 0.1718377 -0.4882130 + 2 -0.4410150 0.0066396 0.0524683 0.4207972 -0.0553149 + 3 0.1102626 -0.4434462 0.4804558 -0.1708507 -0.1598255 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9001071 4.6424905 3.0185695 -2.9160269 -3.9287524 -5.9334297 + 2 2.5200923 1.4757159 -1.8455452 5.2142670 2.0577688 -14.2054032 + 3 0.0990718 1.9614918 -1.1469375 -4.5405095 0.4596922 4.6307202 + 7 8 9 10 11 12 + 1 3.8578707 -0.0808625 -1.7533989 -1.3320396 1.0859327 3.7954358 + 2 1.2419609 1.0537950 3.4042670 -0.3169051 -0.6005131 -0.5562012 + 3 0.5954238 -3.7216408 1.2000162 4.9280080 -3.7235399 1.2819786 + 13 14 15 16 17 + 1 -0.9631232 1.5315004 -0.5156968 0.7308379 -4.1394147 + 2 -3.9241373 -0.1597394 0.9764887 3.6704192 -0.0063304 + 3 0.7792177 -4.3475430 3.9176593 -1.1937952 -1.1793138 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9001071 4.6424905 3.0185695 -2.9160269 -3.9287524 -5.9334297 + 2 2.5200923 1.4757159 -1.8455452 5.2142670 2.0577688 -14.2054032 + 3 0.0990718 1.9614918 -1.1469375 -4.5405095 0.4596922 4.6307202 + 7 8 9 10 11 12 + 1 3.8578707 -0.0808625 -1.7533989 -1.3320396 1.0859327 3.7954358 + 2 1.2419609 1.0537950 3.4042670 -0.3169051 -0.6005131 -0.5562012 + 3 0.5954238 -3.7216408 1.2000162 4.9280080 -3.7235399 1.2819786 + 13 14 15 16 17 + 1 -0.9631232 1.5315004 -0.5156968 0.7308379 -4.1394147 + 2 -3.9241373 -0.1597394 0.9764887 3.6704192 -0.0063304 + 3 0.7792177 -4.3475430 3.9176593 -1.1937952 -1.1793138 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124441 -0.0248782 0.0400986 0.0058045 -0.0294877 0.0274007 + 2 0.0608003 -0.0136860 -0.0476580 -0.0929941 0.0479316 0.1220372 + 3 -0.0179923 0.0280187 0.0018977 0.0181010 0.0065459 -0.0616407 + 7 8 9 10 11 12 + 1 -0.0837464 0.0085798 0.0469687 0.0301213 -0.0124113 -0.0793718 + 2 -0.0171632 -0.0100603 -0.0651619 0.0066576 0.0027258 0.0030180 + 3 -0.0160438 0.0802173 -0.0299599 -0.0888807 0.0811268 -0.0319251 + 13 14 15 16 17 + 1 0.0348266 -0.0341240 0.0004565 -0.0283810 0.0856997 + 2 0.0774455 0.0007539 -0.0106256 -0.0732897 0.0092690 + 3 -0.0188530 0.0769151 -0.0843759 0.0289154 0.0279334 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001010 -0.0000381 0.0000002 0.0001440 -0.0000540 0.0000050 + 2 0.0000181 -0.0000924 0.0000522 0.0000784 0.0000085 0.0000015 + 3 -0.0000248 -0.0000306 0.0000086 0.0000002 0.0000261 -0.0000576 + 7 8 9 10 11 12 + 1 0.0000384 0.0000052 0.0000054 -0.0000109 -0.0000171 -0.0000167 + 2 -0.0000141 0.0000075 0.0000605 0.0000069 -0.0000147 -0.0000149 + 3 0.0000053 -0.0000017 0.0000182 0.0000188 0.0000049 -0.0000175 + 13 14 15 16 17 + 1 0.0000143 -0.0000078 -0.0000019 0.0000313 0.0000036 + 2 -0.0000263 -0.0000891 0.0000039 -0.0000023 0.0000162 + 3 0.0000029 0.0000173 0.0000117 0.0000121 0.0000062 + Max gradient component = 1.440E-04 + RMS gradient = 3.892E-05 + Gradient time: CPU 122.33 s wall 122.22 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3898185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4780121249 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1856265132 7.19E-06 + 2 -272.1857894038 1.48E-06 + 3 -272.1857894283 1.03E-06 + 4 -272.1857894416 1.73E-07 + 5 -272.1857894421 6.04E-08 + 6 -272.1857894421 3.71E-08 + 7 -272.1857894423 2.16E-08 + 8 -272.1857894422 1.24E-08 + 9 -272.1857894415 6.77E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1028.06 s wall 1035.11 s + SCF energy in the final basis set = -272.1857894415 + Total energy in the final basis set = -272.1857894415 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.658 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.467 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.701 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.014 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.433 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.289 5.367 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.691 6.170 6.393 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.436 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.446 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.286 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.022 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.601 4.636 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.269 5.303 + 5.377 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.659 5.684 6.169 6.368 6.891 6.932 + 6.991 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.432 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680030 -0.028824 + 2 C -0.194493 0.649662 + 3 C -0.601474 -0.026624 + 4 C -0.047379 -0.067777 + 5 C -0.619266 0.004127 + 6 O -0.299247 0.368003 + 7 H 0.208384 0.041672 + 8 H 0.247242 0.012932 + 9 H 0.215271 0.002979 + 10 H 0.287786 -0.036749 + 11 H 0.196373 0.006742 + 12 H 0.197032 0.028573 + 13 H 0.226159 0.005730 + 14 H 0.229586 0.027330 + 15 H 0.227896 0.005097 + 16 H 0.195983 0.000956 + 17 H 0.210177 0.006169 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9546 Y -2.8576 Z 0.4027 + Tot 3.4855 + Quadrupole Moments (Debye-Ang) + XX -39.5963 XY -3.9884 YY -43.8449 + XZ 1.1476 YZ 0.6617 ZZ -39.0461 + Octopole Moments (Debye-Ang^2) + XXX 1.6643 XXY -4.1302 XYY -6.1030 + YYY -2.9977 XXZ 0.8112 XYZ 1.2786 + YYZ -0.0483 XZZ 1.0512 YZZ 1.0520 + ZZZ -0.6293 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5561 XXXY -0.4749 XXYY -157.5957 + XYYY -4.3313 YYYY -354.2871 XXXZ 9.4849 + XXYZ 1.7280 XYYZ 1.6324 YYYZ -0.8861 + XXZZ -107.0370 XYZZ 0.4882 YYZZ -74.8625 + XZZZ -2.9764 YZZZ 0.7941 ZZZZ -90.8368 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552475 1.6677047 5.7423379 -1.3915815 -5.7464408 -5.9256077 + 2 6.6855807 0.4938746 -5.3006886 2.5645859 5.3865690 -13.5800450 + 3 -1.1523250 3.8253771 -1.0490530 -5.0850695 0.9417555 3.6175405 + 7 8 9 10 11 12 + 1 2.1285943 0.3101133 -0.4989120 -0.1500312 0.8712033 2.2058259 + 2 0.9376021 0.8174367 2.0816053 0.0017869 -0.4877596 -0.4476417 + 3 0.3332681 -2.1025535 0.7466253 2.4827866 -2.0841951 0.7117448 + 13 14 15 16 17 + 1 -0.0502841 0.2994072 -0.7174224 -0.0862566 -2.3138976 + 2 -2.2169135 0.0367612 0.6551171 2.1169826 0.2551464 + 3 0.4328666 -2.4490884 2.1091170 -0.7323328 -0.5464643 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552475 1.6677047 5.7423379 -1.3915815 -5.7464408 -5.9256077 + 2 6.6855807 0.4938746 -5.3006886 2.5645859 5.3865690 -13.5800450 + 3 -1.1523250 3.8253771 -1.0490530 -5.0850695 0.9417555 3.6175405 + 7 8 9 10 11 12 + 1 2.1285943 0.3101133 -0.4989120 -0.1500312 0.8712033 2.2058259 + 2 0.9376021 0.8174367 2.0816053 0.0017869 -0.4877596 -0.4476417 + 3 0.3332681 -2.1025535 0.7466253 2.4827866 -2.0841951 0.7117448 + 13 14 15 16 17 + 1 -0.0502841 0.2994072 -0.7174224 -0.0862566 -2.3138976 + 2 -2.2169135 0.0367612 0.6551171 2.1169826 0.2551464 + 3 0.4328666 -2.4490884 2.1091170 -0.7323328 -0.5464643 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4899865 -6.3999429 -8.5878437 4.2611095 9.5617235 12.0349472 + 2 -8.9341073 -2.0361170 6.9379424 -8.3944097 -7.2719941 28.5948432 + 3 0.9804604 -5.7022549 2.2006894 9.8072201 -1.3826330 -8.6278274 + 7 8 9 10 11 12 + 1 -6.3872185 -0.1860811 2.4787795 1.6123717 -2.0100098 -6.3752159 + 2 -2.2584256 -1.9098912 -5.7920920 0.3419098 1.0918463 1.0142227 + 3 -1.0067895 6.2057683 -2.0923655 -7.7949761 6.1952788 -2.1465839 + 13 14 15 16 17 + 1 1.1839412 -1.9946487 1.2304569 -0.7881461 6.8557639 + 2 6.5044248 0.1234789 -1.6739664 -6.1349232 -0.2027417 + 3 -1.3033192 7.1648699 -6.4231973 2.0680014 1.8576588 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784527 0.1144981 -0.2132550 0.0404442 0.1442391 -0.2045712 + 2 -0.3322815 0.0797762 0.2562437 0.7025594 -0.2209203 -0.9313180 + 3 0.0911688 -0.1148091 -0.0062543 -0.1999464 -0.0268826 0.4428028 + 7 8 9 10 11 12 + 1 0.4845363 -0.0518829 -0.2734391 -0.1604720 0.0654280 0.4532040 + 2 0.0960286 0.0486682 0.3715835 -0.0334957 -0.0063245 -0.0134531 + 3 0.0942653 -0.4616961 0.1756867 0.4728915 -0.4687237 0.1846727 + 13 14 15 16 17 + 1 -0.2052158 0.1988383 0.0024698 0.1718478 -0.4882168 + 2 -0.4410034 0.0059440 0.0525011 0.4208055 -0.0553137 + 3 0.1102482 -0.4432276 0.4804813 -0.1708484 -0.1598293 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006557 4.6425632 3.0186690 -2.9154153 -3.9300903 -5.9321623 + 2 2.5200254 1.4760598 -1.8457918 5.2203529 2.0584422 -14.2055082 + 3 0.0986550 1.9636412 -1.1472731 -4.5407643 0.4612202 4.6290992 + 7 8 9 10 11 12 + 1 3.8578731 -0.0807225 -1.7533917 -1.3320003 1.0857706 3.7955427 + 2 1.2419434 1.0538539 3.4041242 -0.3168516 -0.6005022 -0.5561607 + 3 0.5953046 -3.7217379 1.2000325 4.9282011 -3.7234800 1.2820760 + 13 14 15 16 17 + 1 -0.9632555 1.5302981 -0.5159593 0.7309679 -4.1393431 + 2 -3.9239777 -0.1670658 0.9769782 3.6704237 -0.0063456 + 3 0.7790578 -4.3490063 3.9179896 -1.1937220 -1.1792936 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006557 4.6425632 3.0186690 -2.9154153 -3.9300903 -5.9321623 + 2 2.5200254 1.4760598 -1.8457918 5.2203529 2.0584422 -14.2055082 + 3 0.0986550 1.9636412 -1.1472731 -4.5407643 0.4612202 4.6290992 + 7 8 9 10 11 12 + 1 3.8578731 -0.0807225 -1.7533917 -1.3320003 1.0857706 3.7955427 + 2 1.2419434 1.0538539 3.4041242 -0.3168516 -0.6005022 -0.5561607 + 3 0.5953046 -3.7217379 1.2000325 4.9282011 -3.7234800 1.2820760 + 13 14 15 16 17 + 1 -0.9632555 1.5302981 -0.5159593 0.7309679 -4.1393431 + 2 -3.9239777 -0.1670658 0.9769782 3.6704237 -0.0063456 + 3 0.7790578 -4.3490063 3.9179896 -1.1937220 -1.1792936 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124357 -0.0248810 0.0400963 0.0057744 -0.0294648 0.0273830 + 2 0.0608015 -0.0136901 -0.0476541 -0.0931132 0.0479204 0.1220460 + 3 -0.0179870 0.0279902 0.0019011 0.0181244 0.0065221 -0.0616157 + 7 8 9 10 11 12 + 1 -0.0837466 0.0085771 0.0469689 0.0301204 -0.0124098 -0.0793734 + 2 -0.0171627 -0.0100619 -0.0651602 0.0066568 0.0027263 0.0030173 + 3 -0.0160417 0.0802191 -0.0299604 -0.0888839 0.0811258 -0.0319265 + 13 14 15 16 17 + 1 0.0348284 -0.0340862 0.0004609 -0.0283832 0.0856999 + 2 0.0774434 0.0008862 -0.0106336 -0.0732908 0.0092687 + 3 -0.0188503 0.0769156 -0.0843809 0.0289147 0.0279333 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001003 -0.0000579 0.0000044 0.0003313 -0.0000334 -0.0000110 + 2 0.0000187 -0.0000965 0.0000516 -0.0000246 0.0000172 0.0000179 + 3 -0.0000278 -0.0000555 0.0000100 -0.0004356 -0.0000178 -0.0000006 + 7 8 9 10 11 12 + 1 0.0000386 0.0000039 0.0000055 -0.0000113 -0.0000177 -0.0000167 + 2 -0.0000141 0.0000057 0.0000608 0.0000063 -0.0000137 -0.0000154 + 3 0.0000068 -0.0000001 0.0000186 0.0000193 0.0000058 -0.0000169 + 13 14 15 16 17 + 1 0.0000142 -0.0001914 0.0000058 0.0000298 0.0000063 + 2 -0.0000264 0.0000045 -0.0000036 -0.0000023 0.0000141 + 3 0.0000030 0.0004632 0.0000098 0.0000130 0.0000049 + Max gradient component = 4.632E-04 + RMS gradient = 1.079E-04 + Gradient time: CPU 121.85 s wall 121.91 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3878185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4872761463 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1860856542 1.47E-05 + 2 -272.1857892753 2.85E-06 + 3 -272.1857893171 2.98E-06 + 4 -272.1857894050 7.58E-07 + 5 -272.1857894114 2.22E-07 + 6 -272.1857894126 7.09E-08 + 7 -272.1857894134 3.97E-08 + 8 -272.1857894137 2.31E-08 + 9 -272.1857894140 1.40E-08 + 10 -272.1857894142 5.95E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1144.51 s wall 1153.41 s + SCF energy in the final basis set = -272.1857894142 + Total energy in the final basis set = -272.1857894142 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.595 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.009 5.055 5.106 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.518 5.564 5.593 5.605 5.620 + 5.635 5.663 5.693 6.170 6.394 6.867 6.905 7.000 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.438 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.250 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.527 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.704 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.682 3.710 3.737 3.740 3.780 3.791 3.821 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.390 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.270 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.596 5.607 + 5.628 5.642 5.660 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.434 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680232 -0.028840 + 2 C -0.193860 0.649821 + 3 C -0.601651 -0.026636 + 4 C -0.048838 -0.067763 + 5 C -0.619036 0.004083 + 6 O -0.299243 0.368001 + 7 H 0.208375 0.041683 + 8 H 0.247236 0.012935 + 9 H 0.215267 0.002980 + 10 H 0.287800 -0.036756 + 11 H 0.196348 0.006744 + 12 H 0.197030 0.028584 + 13 H 0.226163 0.005729 + 14 H 0.230629 0.027208 + 15 H 0.227911 0.005104 + 16 H 0.195953 0.000962 + 17 H 0.210147 0.006162 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9555 Y -2.8579 Z 0.4046 + Tot 3.4865 + Quadrupole Moments (Debye-Ang) + XX -39.5979 XY -3.9887 YY -43.8458 + XZ 1.1493 YZ 0.6619 ZZ -39.0422 + Octopole Moments (Debye-Ang^2) + XXX 1.6603 XXY -4.1295 XYY -6.1059 + YYY -2.9985 XXZ 0.8167 XYZ 1.2791 + YYZ -0.0445 XZZ 1.0542 YZZ 1.0523 + ZZZ -0.6139 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5720 XXXY -0.4734 XXYY -157.6027 + XYYY -4.3318 YYYY -354.2970 XXXZ 9.4961 + XXYZ 1.7298 XYYZ 1.6363 YYYZ -0.8831 + XXZZ -107.0261 XYZZ 0.4883 YYZZ -74.8540 + XZZZ -2.9652 YZZZ 0.7959 ZZZZ -90.7815 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553876 1.6680882 5.7425362 -1.3942346 -5.7467670 -5.9260034 + 2 6.6857096 0.4939605 -5.3007651 2.5641746 5.3868719 -13.5807365 + 3 -1.1523800 3.8255948 -1.0491024 -5.0814079 0.9418423 3.6178805 + 7 8 9 10 11 12 + 1 2.1286041 0.3101198 -0.4989024 -0.1500117 0.8712126 2.2058384 + 2 0.9376085 0.8174433 2.0816246 0.0017917 -0.4877629 -0.4476450 + 3 0.3332628 -2.1025910 0.7466229 2.4828176 -2.0842304 0.7117412 + 13 14 15 16 17 + 1 -0.0502637 0.3020354 -0.7174413 -0.0862725 -2.3139257 + 2 -2.2169347 0.0373432 0.6551354 2.1170218 0.2551590 + 3 0.4328636 -2.4532227 2.1091368 -0.7323502 -0.5464778 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553876 1.6680882 5.7425362 -1.3942346 -5.7467670 -5.9260034 + 2 6.6857096 0.4939605 -5.3007651 2.5641746 5.3868719 -13.5807365 + 3 -1.1523800 3.8255948 -1.0491024 -5.0814079 0.9418423 3.6178805 + 7 8 9 10 11 12 + 1 2.1286041 0.3101198 -0.4989024 -0.1500117 0.8712126 2.2058384 + 2 0.9376085 0.8174433 2.0816246 0.0017917 -0.4877629 -0.4476450 + 3 0.3332628 -2.1025910 0.7466229 2.4828176 -2.0842304 0.7117412 + 13 14 15 16 17 + 1 -0.0502637 0.3020354 -0.7174413 -0.0862725 -2.3139257 + 2 -2.2169347 0.0373432 0.6551354 2.1170218 0.2551590 + 3 0.4328636 -2.4532227 2.1091368 -0.7323502 -0.5464778 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4900942 -6.3994704 -8.5881555 4.2685528 9.5615087 12.0346968 + 2 -8.9341594 -2.0362848 6.9383244 -8.3929160 -7.2723929 28.5924359 + 3 0.9797969 -5.6979031 2.1998884 9.7970342 -1.3822221 -8.6254060 + 7 8 9 10 11 12 + 1 -6.3870838 -0.1860145 2.4787254 1.6124078 -2.0101913 -6.3751114 + 2 -2.2583364 -1.9098282 -5.7923684 0.3418767 1.0918693 1.0142120 + 3 -1.0068432 6.2057696 -2.0924383 -7.7947578 6.1952380 -2.1465062 + 13 14 15 16 17 + 1 1.1837659 -2.0016176 1.2303081 -0.7881037 6.8558769 + 2 6.5045774 0.1243510 -1.6736009 -6.1349988 -0.2027608 + 3 -1.3033861 7.1689185 -6.4229542 2.0680436 1.8577277 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785344 0.1145574 -0.2133286 0.0397801 0.1443192 -0.2045008 + 2 -0.3323233 0.0798026 0.2562269 0.7024747 -0.2209580 -0.9310528 + 3 0.0911905 -0.1150287 -0.0062264 -0.1989680 -0.0269613 0.4425514 + 7 8 9 10 11 12 + 1 0.4845314 -0.0518885 -0.2734344 -0.1604756 0.0654321 0.4531991 + 2 0.0960240 0.0486623 0.3715974 -0.0334934 -0.0063237 -0.0134530 + 3 0.0942705 -0.4616987 0.1756901 0.4728760 -0.4687190 0.1846668 + 13 14 15 16 17 + 1 -0.2052040 0.1994469 0.0024815 0.1718479 -0.4882294 + 2 -0.4410103 0.0058533 0.0524714 0.4208150 -0.0553131 + 3 0.1102545 -0.4436825 0.4804658 -0.1708503 -0.1598307 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007011 4.6416618 3.0188497 -2.9199912 -3.9296320 -5.9316105 + 2 2.5199859 1.4761244 -1.8460836 5.2193525 2.0585631 -14.2026987 + 3 0.0993628 1.9592715 -1.1464394 -4.5342237 0.4608056 4.6265877 + 7 8 9 10 11 12 + 1 3.8577317 -0.0807907 -1.7533512 -1.3320514 1.0859416 3.7954289 + 2 1.2418520 1.0537907 3.4043702 -0.3168247 -0.6005238 -0.5561467 + 3 0.5953574 -3.7217008 1.2001048 4.9279628 -3.7234095 1.2820049 + 13 14 15 16 17 + 1 -0.9631110 1.5345056 -0.5158039 0.7309403 -4.1394188 + 2 -3.9241036 -0.1683959 0.9766213 3.6704532 -0.0063363 + 3 0.7791224 -4.3494534 3.9177369 -1.1937446 -1.1793453 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007011 4.6416618 3.0188497 -2.9199912 -3.9296320 -5.9316105 + 2 2.5199859 1.4761244 -1.8460836 5.2193525 2.0585631 -14.2026987 + 3 0.0993628 1.9592715 -1.1464394 -4.5342237 0.4608056 4.6265877 + 7 8 9 10 11 12 + 1 3.8577317 -0.0807907 -1.7533512 -1.3320514 1.0859416 3.7954289 + 2 1.2418520 1.0537907 3.4043702 -0.3168247 -0.6005238 -0.5561467 + 3 0.5953574 -3.7217008 1.2001048 4.9279628 -3.7234095 1.2820049 + 13 14 15 16 17 + 1 -0.9631110 1.5345056 -0.5158039 0.7309403 -4.1394188 + 2 -3.9241036 -0.1683959 0.9766213 3.6704532 -0.0063363 + 3 0.7791224 -4.3494534 3.9177369 -1.1937446 -1.1793453 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124390 -0.0248683 0.0400983 0.0058818 -0.0294763 0.0273692 + 2 0.0608041 -0.0136909 -0.0476499 -0.0930861 0.0479239 0.1219853 + 3 -0.0179958 0.0280485 0.0018904 0.0179860 0.0065297 -0.0615730 + 7 8 9 10 11 12 + 1 -0.0837445 0.0085792 0.0469680 0.0301215 -0.0124104 -0.0793716 + 2 -0.0171614 -0.0100596 -0.0651634 0.0066566 0.0027258 0.0030171 + 3 -0.0160430 0.0802186 -0.0299615 -0.0888797 0.0811246 -0.0319255 + 13 14 15 16 17 + 1 0.0348262 -0.0341873 0.0004584 -0.0283835 0.0857003 + 2 0.0774447 0.0009019 -0.0106276 -0.0732899 0.0092695 + 3 -0.0188515 0.0769605 -0.0843776 0.0289154 0.0279340 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001009 -0.0000313 0.0000002 -0.0000110 -0.0000475 -0.0000488 + 2 0.0000169 -0.0000881 0.0000528 -0.0000003 0.0000079 -0.0000668 + 3 -0.0000257 -0.0000170 0.0000106 0.0004205 -0.0000058 0.0000406 + 7 8 9 10 11 12 + 1 0.0000389 0.0000053 0.0000053 -0.0000093 -0.0000154 -0.0000167 + 2 -0.0000133 0.0000084 0.0000605 0.0000069 -0.0000152 -0.0000155 + 3 0.0000045 -0.0000022 0.0000180 0.0000188 0.0000037 -0.0000189 + 13 14 15 16 17 + 1 0.0000134 0.0001830 0.0000028 0.0000285 0.0000033 + 2 -0.0000265 0.0000534 -0.0000005 0.0000013 0.0000183 + 3 0.0000029 -0.0004796 0.0000077 0.0000138 0.0000079 + Max gradient component = 4.796E-04 + RMS gradient = 9.775E-05 + Gradient time: CPU 121.68 s wall 121.78 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8057694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4812852349 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1856557586 7.76E-06 + 2 -272.1857897531 1.35E-06 + 3 -272.1857897663 1.33E-06 + 4 -272.1857897842 3.83E-07 + 5 -272.1857897858 1.18E-07 + 6 -272.1857897859 3.93E-08 + 7 -272.1857897859 2.27E-08 + 8 -272.1857897858 1.35E-08 + 9 -272.1857897854 7.52E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 1028.95 s wall 1037.14 s + SCF energy in the final basis set = -272.1857897854 + Total energy in the final basis set = -272.1857897854 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.250 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680335 -0.028832 + 2 C -0.194022 0.649744 + 3 C -0.601542 -0.026628 + 4 C -0.047998 -0.067768 + 5 C -0.619307 0.004110 + 6 O -0.299254 0.367995 + 7 H 0.208384 0.041676 + 8 H 0.247243 0.012934 + 9 H 0.215275 0.002980 + 10 H 0.287793 -0.036752 + 11 H 0.196360 0.006743 + 12 H 0.197030 0.028579 + 13 H 0.226162 0.005729 + 14 H 0.230158 0.027264 + 15 H 0.227904 0.005101 + 16 H 0.195915 0.000957 + 17 H 0.210233 0.006170 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9547 Y -2.8578 Z 0.4035 + Tot 3.4858 + Quadrupole Moments (Debye-Ang) + XX -39.5958 XY -3.9890 YY -43.8454 + XZ 1.1466 YZ 0.6620 ZZ -39.0440 + Octopole Moments (Debye-Ang^2) + XXX 1.6635 XXY -4.1316 XYY -6.1047 + YYY -2.9985 XXZ 0.8069 XYZ 1.2805 + YYZ -0.0465 XZZ 1.0533 YZZ 1.0523 + ZZZ -0.6219 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5757 XXXY -0.4763 XXYY -157.6007 + XYYY -4.3302 YYYY -354.2925 XXXZ 9.4733 + XXYZ 1.7352 XYYZ 1.6337 YYYZ -0.8847 + XXZZ -107.0298 XYZZ 0.4878 YYZZ -74.8582 + XZZZ -2.9716 YZZZ 0.7957 ZZZZ -90.8082 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552502 1.6677942 5.7424144 -1.3928093 -5.7453299 -5.9257058 + 2 6.6856284 0.4939741 -5.3007001 2.5644910 5.3867232 -13.5803249 + 3 -1.1523063 3.8255338 -1.0490616 -5.0831078 0.9418460 3.6177395 + 7 8 9 10 11 12 + 1 2.1285930 0.3101125 -0.4989208 -0.1500476 0.8712061 2.2058289 + 2 0.9376038 0.8174385 2.0816022 0.0018066 -0.4877587 -0.4476409 + 3 0.3332679 -2.1025651 0.7466324 2.4827969 -2.0842098 0.7117440 + 13 14 15 16 17 + 1 -0.0502753 0.3007239 -0.7186996 -0.0862237 -2.3139114 + 2 -2.2169192 0.0370562 0.6548899 2.1169865 0.2551433 + 3 0.4328667 -2.4511446 2.1088232 -0.7323138 -0.5465412 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552502 1.6677942 5.7424144 -1.3928093 -5.7453299 -5.9257058 + 2 6.6856284 0.4939741 -5.3007001 2.5644910 5.3867232 -13.5803249 + 3 -1.1523063 3.8255338 -1.0490616 -5.0831078 0.9418460 3.6177395 + 7 8 9 10 11 12 + 1 2.1285930 0.3101125 -0.4989208 -0.1500476 0.8712061 2.2058289 + 2 0.9376038 0.8174385 2.0816022 0.0018066 -0.4877587 -0.4476409 + 3 0.3332679 -2.1025651 0.7466324 2.4827969 -2.0842098 0.7117440 + 13 14 15 16 17 + 1 -0.0502753 0.3007239 -0.7186996 -0.0862237 -2.3139114 + 2 -2.2169192 0.0370562 0.6548899 2.1169865 0.2551433 + 3 0.4328667 -2.4511446 2.1088232 -0.7323138 -0.5465412 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4912778 -6.3984510 -8.5876247 4.2649968 9.5534003 12.0347832 + 2 -8.9336771 -2.0364930 6.9377538 -8.3933173 -7.2732495 28.5933240 + 3 0.9807948 -5.7005051 2.2001835 9.8026633 -1.3824050 -8.6263565 + 7 8 9 10 11 12 + 1 -6.3871173 -0.1859538 2.4787318 1.6122603 -2.0101019 -6.3751399 + 2 -2.2583830 -1.9098656 -5.7922009 0.3419892 1.0918530 1.0141819 + 3 -1.0068494 6.2056793 -2.0924496 -7.7949702 6.1952143 -2.1465518 + 13 14 15 16 17 + 1 1.1838502 -1.9983806 1.2388303 -0.7882961 6.8554903 + 2 6.5045028 0.1243427 -1.6729465 -6.1348257 -0.2029886 + 3 -1.3033453 7.1671518 -6.4227606 2.0690595 1.8554469 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0783980 0.1144534 -0.2133209 0.0400607 0.1449526 -0.2045454 + 2 -0.3323195 0.0797890 0.2562643 0.7025015 -0.2209137 -0.9311630 + 3 0.0911251 -0.1148968 -0.0062340 -0.1994678 -0.0269567 0.4426498 + 7 8 9 10 11 12 + 1 0.4845310 -0.0518921 -0.2734330 -0.1604626 0.0654301 0.4532012 + 2 0.0960273 0.0486659 0.3715905 -0.0335031 -0.0063242 -0.0134508 + 3 0.0942700 -0.4616902 0.1756902 0.4728958 -0.4687191 0.1846706 + 13 14 15 16 17 + 1 -0.2052092 0.1991576 0.0018168 0.1718544 -0.4881965 + 2 -0.4410074 0.0058731 0.0524590 0.4208036 -0.0552926 + 3 0.1102504 -0.4434810 0.4804932 -0.1709137 -0.1596858 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9019065 4.6410191 3.0184316 -2.9179291 -3.9235418 -5.9319383 + 2 2.5195769 1.4763317 -1.8456089 5.2194069 2.0595427 -14.2038768 + 3 0.0983410 1.9618201 -1.1467725 -4.5381217 0.4609735 4.6275727 + 7 8 9 10 11 12 + 1 3.8577773 -0.0808413 -1.7533404 -1.3318801 1.0858595 3.7954654 + 2 1.2419002 1.0538294 3.4042301 -0.3169438 -0.6005107 -0.5561224 + 3 0.5953597 -3.7216432 1.2001068 4.9281794 -3.7234056 1.2820454 + 13 14 15 16 17 + 1 -0.9631792 1.5326305 -0.5224488 0.7310786 -4.1390695 + 2 -3.9240468 -0.1681371 0.9762150 3.6703274 -0.0061139 + 3 0.7790820 -4.3494740 3.9178321 -1.1947286 -1.1771672 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9019065 4.6410191 3.0184316 -2.9179291 -3.9235418 -5.9319383 + 2 2.5195769 1.4763317 -1.8456089 5.2194069 2.0595427 -14.2038768 + 3 0.0983410 1.9618201 -1.1467725 -4.5381217 0.4609735 4.6275727 + 7 8 9 10 11 12 + 1 3.8577773 -0.0808413 -1.7533404 -1.3318801 1.0858595 3.7954654 + 2 1.2419002 1.0538294 3.4042301 -0.3169438 -0.6005107 -0.5561224 + 3 0.5953597 -3.7216432 1.2001068 4.9281794 -3.7234056 1.2820454 + 13 14 15 16 17 + 1 -0.9631792 1.5326305 -0.5224488 0.7310786 -4.1390695 + 2 -3.9240468 -0.1681371 0.9762150 3.6703274 -0.0061139 + 3 0.7790820 -4.3494740 3.9178321 -1.1947286 -1.1771672 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124186 -0.0248588 0.0401016 0.0058338 -0.0295976 0.0273780 + 2 0.0608091 -0.0136936 -0.0476568 -0.0930927 0.0479086 0.1220124 + 3 -0.0179812 0.0280148 0.0018947 0.0180651 0.0065331 -0.0615896 + 7 8 9 10 11 12 + 1 -0.0837452 0.0085794 0.0469681 0.0301193 -0.0124102 -0.0793723 + 2 -0.0171622 -0.0100610 -0.0651618 0.0066582 0.0027260 0.0030167 + 3 -0.0160428 0.0802177 -0.0299616 -0.0888837 0.0811247 -0.0319262 + 13 14 15 16 17 + 1 0.0348272 -0.0341398 0.0005893 -0.0283860 0.0856945 + 2 0.0774442 0.0009002 -0.0106233 -0.0732887 0.0092647 + 3 -0.0188508 0.0769419 -0.0843840 0.0289313 0.0278967 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001005 -0.0000431 0.0000019 0.0001529 -0.0001164 -0.0000284 + 2 0.0000179 -0.0000918 0.0000524 -0.0000105 0.0000112 -0.0000284 + 3 -0.0000265 -0.0000334 0.0000101 0.0000311 -0.0000091 0.0000159 + 7 8 9 10 11 12 + 1 0.0000388 0.0000048 0.0000057 -0.0000107 -0.0000164 -0.0000166 + 2 -0.0000139 0.0000072 0.0000601 0.0000072 -0.0000146 -0.0000155 + 3 0.0000054 -0.0000014 0.0000183 0.0000182 0.0000044 -0.0000180 + 13 14 15 16 17 + 1 0.0000138 -0.0000084 0.0000881 0.0000272 0.0000074 + 2 -0.0000265 0.0000351 -0.0000060 0.0000031 0.0000130 + 3 0.0000030 -0.0000058 0.0000039 0.0000347 -0.0000507 + Max gradient component = 1.529E-04 + RMS gradient = 4.151E-05 + Gradient time: CPU 122.08 s wall 121.98 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8037694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4839967342 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857645359 4.65E-06 + 2 -272.1857897939 6.17E-07 + 3 -272.1857898000 5.02E-07 + 4 -272.1857898026 2.13E-07 + 5 -272.1857898036 6.01E-08 + 6 -272.1857898034 1.60E-08 + 7 -272.1857898026 6.30E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 801.50 s wall 810.35 s + SCF energy in the final basis set = -272.1857898026 + Total energy in the final basis set = -272.1857898026 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.433 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.624 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.996 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.390 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.596 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679927 -0.028831 + 2 C -0.194332 0.649739 + 3 C -0.601584 -0.026632 + 4 C -0.048218 -0.067769 + 5 C -0.618994 0.004100 + 6 O -0.299237 0.368009 + 7 H 0.208375 0.041678 + 8 H 0.247235 0.012933 + 9 H 0.215262 0.002979 + 10 H 0.287794 -0.036752 + 11 H 0.196362 0.006743 + 12 H 0.197032 0.028578 + 13 H 0.226161 0.005730 + 14 H 0.230057 0.027273 + 15 H 0.227902 0.005101 + 16 H 0.196020 0.000961 + 17 H 0.210091 0.006161 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9555 Y -2.8577 Z 0.4039 + Tot 3.4862 + Quadrupole Moments (Debye-Ang) + XX -39.5983 XY -3.9880 YY -43.8453 + XZ 1.1504 YZ 0.6616 ZZ -39.0443 + Octopole Moments (Debye-Ang^2) + XXX 1.6611 XXY -4.1281 XYY -6.1042 + YYY -2.9977 XXZ 0.8209 XYZ 1.2772 + YYZ -0.0463 XZZ 1.0521 YZZ 1.0520 + ZZZ -0.6212 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5522 XXXY -0.4720 XXYY -157.5976 + XYYY -4.3329 YYYY -354.2915 XXXZ 9.5078 + XXYZ 1.7226 XYYZ 1.6351 YYYZ -0.8845 + XXZZ -107.0332 XYZZ 0.4887 YYZZ -74.8583 + XZZZ -2.9700 YZZZ 0.7944 ZZZZ -90.8101 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553849 1.6679985 5.7424597 -1.3930029 -5.7478779 -5.9259052 + 2 6.6856619 0.4938609 -5.3007537 2.5642701 5.3867178 -13.5804562 + 3 -1.1523987 3.8254381 -1.0490938 -5.0833730 0.9417554 3.6176816 + 7 8 9 10 11 12 + 1 2.1286054 0.3101205 -0.4988937 -0.1499952 0.8712099 2.2058353 + 2 0.9376068 0.8174416 2.0816277 0.0017720 -0.4877638 -0.4476459 + 3 0.3332630 -2.1025794 0.7466159 2.4828073 -2.0842157 0.7117420 + 13 14 15 16 17 + 1 -0.0502725 0.3007143 -0.7161639 -0.0863055 -2.3139119 + 2 -2.2169289 0.0370473 0.6553624 2.1170179 0.2551621 + 3 0.4328636 -2.4511634 2.1094271 -0.7323691 -0.5464009 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553849 1.6679985 5.7424597 -1.3930029 -5.7478779 -5.9259052 + 2 6.6856619 0.4938609 -5.3007537 2.5642701 5.3867178 -13.5804562 + 3 -1.1523987 3.8254381 -1.0490938 -5.0833730 0.9417554 3.6176816 + 7 8 9 10 11 12 + 1 2.1286054 0.3101205 -0.4988937 -0.1499952 0.8712099 2.2058353 + 2 0.9376068 0.8174416 2.0816277 0.0017720 -0.4877638 -0.4476459 + 3 0.3332630 -2.1025794 0.7466159 2.4828073 -2.0842157 0.7117420 + 13 14 15 16 17 + 1 -0.0502725 0.3007143 -0.7161639 -0.0863055 -2.3139119 + 2 -2.2169289 0.0370473 0.6553624 2.1170179 0.2551621 + 3 0.4328636 -2.4511634 2.1094271 -0.7323691 -0.5464009 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4887963 -6.4009606 -8.5883842 4.2646660 9.5698386 12.0348619 + 2 -8.9345892 -2.0359112 6.9385171 -8.3940175 -7.2711344 28.5939624 + 3 0.9794689 -5.6996582 2.2003954 9.8015742 -1.3824517 -8.6268725 + 7 8 9 10 11 12 + 1 -6.3871862 -0.1861428 2.4787728 1.6125202 -2.0100984 -6.3751869 + 2 -2.2583795 -1.9098539 -5.7922609 0.3417967 1.0918622 1.0142538 + 3 -1.0067835 6.2058590 -2.0923549 -7.7947630 6.1953024 -2.1465384 + 13 14 15 16 17 + 1 1.1838571 -1.9978914 1.2219328 -0.7879539 6.8561514 + 2 6.5045002 0.1234861 -1.6746196 -6.1350977 -0.2025146 + 3 -1.3033599 7.1666367 -6.4233781 2.0669850 1.8599385 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785896 0.1146020 -0.2132619 0.0401635 0.1436052 -0.2045268 + 2 -0.3322855 0.0797900 0.2562060 0.7025330 -0.2209648 -0.9312084 + 3 0.0912338 -0.1149405 -0.0062467 -0.1994449 -0.0268866 0.4427042 + 7 8 9 10 11 12 + 1 0.4845368 -0.0518793 -0.2734405 -0.1604850 0.0654300 0.4532020 + 2 0.0960254 0.0486646 0.3715906 -0.0334860 -0.0063239 -0.0134553 + 3 0.0942659 -0.4617046 0.1756866 0.4728717 -0.4687236 0.1846690 + 13 14 15 16 17 + 1 -0.2052106 0.1991281 0.0031345 0.1718413 -0.4882497 + 2 -0.4410063 0.0059245 0.0525134 0.4208170 -0.0553341 + 3 0.1102523 -0.4434300 0.4804528 -0.1707850 -0.1599741 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8994441 4.6432045 3.0190962 -2.9174803 -3.9361868 -5.9318356 + 2 2.5204340 1.4758550 -1.8462703 5.2203067 2.0574597 -14.2043373 + 3 0.0996706 1.9610976 -1.1469413 -4.5368500 0.4610503 4.6281100 + 7 8 9 10 11 12 + 1 3.8578286 -0.0806710 -1.7534022 -1.3321725 1.0858520 3.7955056 + 2 1.2418956 1.0538153 3.4042656 -0.3167319 -0.6005149 -0.5561858 + 3 0.5953024 -3.7217957 1.2000311 4.9279837 -3.7234837 1.2820354 + 13 14 15 16 17 + 1 -0.9631875 1.5321811 -0.5093128 0.7308299 -4.1396933 + 2 -3.9240352 -0.1673231 0.9773835 3.6705507 -0.0065674 + 3 0.7790980 -4.3489859 3.9178857 -1.1927375 -1.1814707 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.8994441 4.6432045 3.0190962 -2.9174803 -3.9361868 -5.9318356 + 2 2.5204340 1.4758550 -1.8462703 5.2203067 2.0574597 -14.2043373 + 3 0.0996706 1.9610976 -1.1469413 -4.5368500 0.4610503 4.6281100 + 7 8 9 10 11 12 + 1 3.8578286 -0.0806710 -1.7534022 -1.3321725 1.0858520 3.7955056 + 2 1.2418956 1.0538153 3.4042656 -0.3167319 -0.6005149 -0.5561858 + 3 0.5953024 -3.7217957 1.2000311 4.9279837 -3.7234837 1.2820354 + 13 14 15 16 17 + 1 -0.9631875 1.5321811 -0.5093128 0.7308299 -4.1396933 + 2 -3.9240352 -0.1673231 0.9773835 3.6705507 -0.0065674 + 3 0.7790980 -4.3489859 3.9178857 -1.1927375 -1.1814707 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124562 -0.0248904 0.0400928 0.0058222 -0.0293434 0.0273742 + 2 0.0607964 -0.0136874 -0.0476472 -0.0931068 0.0479357 0.1220190 + 3 -0.0180015 0.0280239 0.0018968 0.0180457 0.0065186 -0.0615989 + 7 8 9 10 11 12 + 1 -0.0837459 0.0085769 0.0469688 0.0301227 -0.0124101 -0.0793727 + 2 -0.0171619 -0.0100606 -0.0651618 0.0066552 0.0027260 0.0030177 + 3 -0.0160419 0.0802199 -0.0299603 -0.0888798 0.0811257 -0.0319259 + 13 14 15 16 17 + 1 0.0348273 -0.0341334 0.0003300 -0.0283807 0.0857057 + 2 0.0774439 0.0008880 -0.0106378 -0.0732919 0.0092734 + 3 -0.0188511 0.0769336 -0.0843742 0.0288988 0.0279706 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001007 -0.0000460 0.0000027 0.0001685 0.0000357 -0.0000314 + 2 0.0000177 -0.0000927 0.0000520 -0.0000145 0.0000141 -0.0000205 + 3 -0.0000269 -0.0000391 0.0000105 -0.0000482 -0.0000139 0.0000243 + 7 8 9 10 11 12 + 1 0.0000387 0.0000043 0.0000051 -0.0000099 -0.0000167 -0.0000167 + 2 -0.0000136 0.0000069 0.0000611 0.0000060 -0.0000144 -0.0000155 + 3 0.0000059 -0.0000009 0.0000183 0.0000199 0.0000051 -0.0000178 + 13 14 15 16 17 + 1 0.0000138 -0.0000013 -0.0000794 0.0000311 0.0000022 + 2 -0.0000264 0.0000227 0.0000019 -0.0000041 0.0000194 + 3 0.0000029 -0.0000090 0.0000132 -0.0000079 0.0000634 + Max gradient component = 1.685E-04 + RMS gradient = 4.010E-05 + Gradient time: CPU 122.32 s wall 122.33 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9891660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4838789832 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858313773 3.27E-06 + 2 -272.1857897911 4.89E-07 + 3 -272.1857897939 3.98E-07 + 4 -272.1857897954 1.68E-07 + 5 -272.1857897954 4.62E-08 + 6 -272.1857897955 1.20E-08 + 7 -272.1857897958 3.08E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 800.17 s wall 806.45 s + SCF energy in the final basis set = -272.1857897958 + Total energy in the final basis set = -272.1857897958 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.777 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.620 + 5.635 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680141 -0.028831 + 2 C -0.194097 0.649743 + 3 C -0.601583 -0.026629 + 4 C -0.048325 -0.067769 + 5 C -0.618690 0.004115 + 6 O -0.299277 0.367992 + 7 H 0.208372 0.041676 + 8 H 0.247257 0.012933 + 9 H 0.215235 0.002978 + 10 H 0.287779 -0.036753 + 11 H 0.196363 0.006743 + 12 H 0.197036 0.028579 + 13 H 0.226161 0.005730 + 14 H 0.230066 0.027273 + 15 H 0.227789 0.005099 + 16 H 0.195862 0.000955 + 17 H 0.210191 0.006166 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9550 Y -2.8576 Z 0.4038 + Tot 3.4858 + Quadrupole Moments (Debye-Ang) + XX -39.5969 XY -3.9880 YY -43.8460 + XZ 1.1487 YZ 0.6603 ZZ -39.0441 + Octopole Moments (Debye-Ang^2) + XXX 1.6624 XXY -4.1297 XYY -6.1058 + YYY -3.0001 XXZ 0.8142 XYZ 1.2761 + YYZ -0.0430 XZZ 1.0532 YZZ 1.0521 + ZZZ -0.6218 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5638 XXXY -0.4769 XXYY -157.6002 + XYYY -4.3344 YYYY -354.2822 XXXZ 9.4906 + XXYZ 1.7251 XYYZ 1.6404 YYYZ -0.8873 + XXZZ -107.0305 XYZZ 0.4886 YYZZ -74.8589 + XZZZ -2.9708 YZZZ 0.7948 ZZZZ -90.8092 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553008 1.6679529 5.7424639 -1.3927955 -5.7466012 -5.9257397 + 2 6.6856871 0.4939659 -5.3007206 2.5643711 5.3879818 -13.5805518 + 3 -1.1523455 3.8254700 -1.0490873 -5.0834516 0.9415751 3.6175885 + 7 8 9 10 11 12 + 1 2.1285977 0.3101150 -0.4989200 -0.1500041 0.8712105 2.2058346 + 2 0.9376086 0.8174447 2.0816198 0.0017993 -0.4877601 -0.4476422 + 3 0.3332658 -2.1025710 0.7466283 2.4828042 -2.0842144 0.7117425 + 13 14 15 16 17 + 1 -0.0502690 0.3007236 -0.7176681 -0.0862802 -2.3139210 + 2 -2.2169256 0.0370568 0.6538471 2.1170170 0.2552011 + 3 0.4328635 -2.4511631 2.1096616 -0.7322825 -0.5464842 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553008 1.6679529 5.7424639 -1.3927955 -5.7466012 -5.9257397 + 2 6.6856871 0.4939659 -5.3007206 2.5643711 5.3879818 -13.5805518 + 3 -1.1523455 3.8254700 -1.0490873 -5.0834516 0.9415751 3.6175885 + 7 8 9 10 11 12 + 1 2.1285977 0.3101150 -0.4989200 -0.1500041 0.8712105 2.2058346 + 2 0.9376086 0.8174447 2.0816198 0.0017993 -0.4877601 -0.4476422 + 3 0.3332658 -2.1025710 0.7466283 2.4828042 -2.0842144 0.7117425 + 13 14 15 16 17 + 1 -0.0502690 0.3007236 -0.7176681 -0.0862802 -2.3139210 + 2 -2.2169256 0.0370568 0.6538471 2.1170170 0.2552011 + 3 0.4328635 -2.4511631 2.1096616 -0.7322825 -0.5464842 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4900370 -6.3991694 -8.5883294 4.2650854 9.5608280 12.0346110 + 2 -8.9341257 -2.0369572 6.9383558 -8.3924489 -7.2802132 28.5940404 + 3 0.9801358 -5.7002690 2.2001200 9.8012183 -1.3811292 -8.6262654 + 7 8 9 10 11 12 + 1 -6.3872258 -0.1859407 2.4786123 1.6122875 -2.0101096 -6.3751579 + 2 -2.2583456 -1.9098938 -5.7922801 0.3418688 1.0918575 1.0141954 + 3 -1.0068559 6.2057132 -2.0923914 -7.7948712 6.1952984 -2.1465722 + 13 14 15 16 17 + 1 1.1838536 -1.9978523 1.2310923 -0.7881329 6.8555848 + 2 6.5044958 0.1238576 -1.6661029 -6.1352995 -0.2030045 + 3 -1.3033347 7.1668448 -6.4250210 2.0702949 1.8570845 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784864 0.1144881 -0.2132681 0.0401094 0.1442908 -0.2045334 + 2 -0.3323139 0.0798423 0.2562154 0.7024004 -0.2202872 -0.9312053 + 3 0.0911738 -0.1149039 -0.0062247 -0.1994180 -0.0270301 0.4426742 + 7 8 9 10 11 12 + 1 0.4845406 -0.0518938 -0.2734265 -0.1604732 0.0654308 0.4531991 + 2 0.0960236 0.0486673 0.3715985 -0.0334927 -0.0063248 -0.0134513 + 3 0.0942715 -0.4616938 0.1756893 0.4728863 -0.4687249 0.1846711 + 13 14 15 16 17 + 1 -0.2052105 0.1991204 0.0024583 0.1718574 -0.4882031 + 2 -0.4410055 0.0059017 0.0518832 0.4208467 -0.0552983 + 3 0.1102498 -0.4434461 0.4806069 -0.1709958 -0.1597857 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006851 4.6415501 3.0190421 -2.9180723 -3.9290811 -5.9317432 + 2 2.5199661 1.4767567 -1.8461498 5.2187461 2.0646435 -14.2043208 + 3 0.0990006 1.9616492 -1.1466908 -4.5364485 0.4600055 4.6276206 + 7 8 9 10 11 12 + 1 3.8578728 -0.0808555 -1.7532267 -1.3319403 1.0858618 3.7954798 + 2 1.2418610 1.0538499 3.4042846 -0.3168251 -0.6005131 -0.5561342 + 3 0.5953670 -3.7216677 1.2000529 4.9280820 -3.7234798 1.2820671 + 13 14 15 16 17 + 1 -0.9631876 1.5321417 -0.5163465 0.7309714 -4.1391517 + 2 -3.9240350 -0.1676864 0.9709681 3.6707377 -0.0061492 + 3 0.7790750 -4.3491812 3.9191925 -1.1959047 -1.1787396 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006851 4.6415501 3.0190421 -2.9180723 -3.9290811 -5.9317432 + 2 2.5199661 1.4767567 -1.8461498 5.2187461 2.0646435 -14.2043208 + 3 0.0990006 1.9616492 -1.1466908 -4.5364485 0.4600055 4.6276206 + 7 8 9 10 11 12 + 1 3.8578728 -0.0808555 -1.7532267 -1.3319403 1.0858618 3.7954798 + 2 1.2418610 1.0538499 3.4042846 -0.3168251 -0.6005131 -0.5561342 + 3 0.5953670 -3.7216677 1.2000529 4.9280820 -3.7234798 1.2820671 + 13 14 15 16 17 + 1 -0.9631876 1.5321417 -0.5163465 0.7309714 -4.1391517 + 2 -3.9240350 -0.1676864 0.9709681 3.6707377 -0.0061492 + 3 0.7790750 -4.3491812 3.9191925 -1.1959047 -1.1787396 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124370 -0.0248667 0.0400938 0.0058328 -0.0294796 0.0273747 + 2 0.0608045 -0.0136999 -0.0476487 -0.0930807 0.0477982 0.1220173 + 3 -0.0179909 0.0280166 0.0018930 0.0180383 0.0065419 -0.0615916 + 7 8 9 10 11 12 + 1 -0.0837467 0.0085797 0.0469664 0.0301200 -0.0124102 -0.0793723 + 2 -0.0171615 -0.0100612 -0.0651625 0.0066565 0.0027261 0.0030170 + 3 -0.0160430 0.0802180 -0.0299609 -0.0888817 0.0811257 -0.0319264 + 13 14 15 16 17 + 1 0.0348274 -0.0341324 0.0004645 -0.0283844 0.0856962 + 2 0.0774439 0.0008932 -0.0105117 -0.0732957 0.0092654 + 3 -0.0188507 0.0769367 -0.0844005 0.0289514 0.0279238 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001005 -0.0000449 0.0000023 0.0001598 -0.0000431 -0.0000306 + 2 0.0000183 -0.0000922 0.0000520 -0.0000121 -0.0000768 -0.0000202 + 3 -0.0000262 -0.0000370 0.0000103 -0.0000614 -0.0000367 0.0000263 + 7 8 9 10 11 12 + 1 0.0000387 0.0000046 0.0000056 -0.0000101 -0.0000166 -0.0000167 + 2 -0.0000139 0.0000068 0.0000604 0.0000067 -0.0000144 -0.0000154 + 3 0.0000055 -0.0000013 0.0000183 0.0000196 0.0000049 -0.0000179 + 13 14 15 16 17 + 1 0.0000138 0.0000009 0.0000004 0.0000314 0.0000051 + 2 -0.0000264 0.0000230 0.0000838 0.0000062 0.0000145 + 3 0.0000029 -0.0000089 0.0000396 0.0000632 -0.0000012 + Max gradient component = 1.598E-04 + RMS gradient = 4.188E-05 + Gradient time: CPU 122.62 s wall 122.77 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9911660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4814029653 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857317884 4.77E-06 + 2 -272.1857897769 7.29E-07 + 3 -272.1857897848 5.26E-07 + 4 -272.1857897883 1.56E-07 + 5 -272.1857897884 9.59E-08 + 6 -272.1857897880 2.24E-08 + 7 -272.1857897887 6.42E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 800.82 s wall 808.25 s + SCF energy in the final basis set = -272.1857897887 + Total energy in the final basis set = -272.1857897887 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.250 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.596 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680120 -0.028833 + 2 C -0.194258 0.649739 + 3 C -0.601544 -0.026631 + 4 C -0.047892 -0.067770 + 5 C -0.619612 0.004095 + 6 O -0.299214 0.368012 + 7 H 0.208386 0.041679 + 8 H 0.247221 0.012933 + 9 H 0.215303 0.002981 + 10 H 0.287808 -0.036752 + 11 H 0.196359 0.006743 + 12 H 0.197027 0.028578 + 13 H 0.226162 0.005730 + 14 H 0.230150 0.027266 + 15 H 0.228017 0.005103 + 16 H 0.196074 0.000963 + 17 H 0.210133 0.006164 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9551 Y -2.8580 Z 0.4036 + Tot 3.4862 + Quadrupole Moments (Debye-Ang) + XX -39.5972 XY -3.9891 YY -43.8447 + XZ 1.1483 YZ 0.6634 ZZ -39.0442 + Octopole Moments (Debye-Ang^2) + XXX 1.6621 XXY -4.1300 XYY -6.1030 + YYY -2.9961 XXZ 0.8137 XYZ 1.2816 + YYZ -0.0498 XZZ 1.0522 YZZ 1.0521 + ZZZ -0.6213 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5645 XXXY -0.4714 XXYY -157.5982 + XYYY -4.3287 YYYY -354.3018 XXXZ 9.4904 + XXYZ 1.7327 XYYZ 1.6284 YYYZ -0.8819 + XXZZ -107.0326 XYZZ 0.4879 YYZZ -74.8575 + XZZZ -2.9708 YZZZ 0.7952 ZZZZ -90.8090 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553343 1.6678397 5.7424103 -1.3930164 -5.7466065 -5.9258711 + 2 6.6856031 0.4938692 -5.3007331 2.5643902 5.3854595 -13.5802294 + 3 -1.1523594 3.8255020 -1.0490681 -5.0830294 0.9420262 3.6178324 + 7 8 9 10 11 12 + 1 2.1286007 0.3101181 -0.4988945 -0.1500387 0.8712054 2.2058296 + 2 0.9376021 0.8174353 2.0816100 0.0017794 -0.4877624 -0.4476445 + 3 0.3332651 -2.1025735 0.7466199 2.4828000 -2.0842111 0.7117434 + 13 14 15 16 17 + 1 -0.0502787 0.3007147 -0.7171957 -0.0862488 -2.3139023 + 2 -2.2169226 0.0370467 0.6564046 2.1169874 0.2551044 + 3 0.4328667 -2.4511448 2.1085889 -0.7324005 -0.5464578 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553343 1.6678397 5.7424103 -1.3930164 -5.7466065 -5.9258711 + 2 6.6856031 0.4938692 -5.3007331 2.5643902 5.3854595 -13.5802294 + 3 -1.1523594 3.8255020 -1.0490681 -5.0830294 0.9420262 3.6178324 + 7 8 9 10 11 12 + 1 2.1286007 0.3101181 -0.4988945 -0.1500387 0.8712054 2.2058296 + 2 0.9376021 0.8174353 2.0816100 0.0017794 -0.4877624 -0.4476445 + 3 0.3332651 -2.1025735 0.7466199 2.4828000 -2.0842111 0.7117434 + 13 14 15 16 17 + 1 -0.0502787 0.3007147 -0.7171957 -0.0862488 -2.3139023 + 2 -2.2169226 0.0370467 0.6564046 2.1169874 0.2551044 + 3 0.4328667 -2.4511448 2.1085889 -0.7324005 -0.5464578 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4900436 -6.4002463 -8.5876659 4.2645749 9.5623948 12.0350344 + 2 -8.9341386 -2.0354483 6.9379125 -8.3948734 -7.2641778 28.5932370 + 3 0.9801273 -5.6998918 2.2004556 9.8030324 -1.3837448 -8.6269723 + 7 8 9 10 11 12 + 1 -6.3870762 -0.1861545 2.4788931 1.6124922 -2.0100910 -6.3751696 + 2 -2.2584167 -1.9098253 -5.7921795 0.3419179 1.0918580 1.0142395 + 3 -1.0067770 6.2058239 -2.0924122 -7.7948624 6.1952183 -2.1465177 + 13 14 15 16 17 + 1 1.1838529 -1.9984072 1.2296732 -0.7881171 6.8560558 + 2 6.5045064 0.1239664 -1.6814593 -6.1346221 -0.2024965 + 3 -1.3033704 7.1669564 -6.4211184 2.0657491 1.8583041 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785007 0.1145678 -0.2133159 0.0401150 0.1442677 -0.2045388 + 2 -0.3322912 0.0797367 0.2562552 0.7026332 -0.2215904 -0.9311656 + 3 0.0911852 -0.1149339 -0.0062558 -0.1994956 -0.0268120 0.4426802 + 7 8 9 10 11 12 + 1 0.4845270 -0.0518776 -0.2734470 -0.1604743 0.0654293 0.4532040 + 2 0.0960290 0.0486632 0.3715823 -0.0334964 -0.0063234 -0.0134548 + 3 0.0942644 -0.4617008 0.1756874 0.4728811 -0.4687177 0.1846684 + 13 14 15 16 17 + 1 -0.2052092 0.1991646 0.0024930 0.1718383 -0.4882430 + 2 -0.4410081 0.0058962 0.0530889 0.4207736 -0.0553286 + 3 0.1102528 -0.4434655 0.4803391 -0.1707028 -0.1598744 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006715 4.6426772 3.0184730 -2.9173350 -3.9306322 -5.9320313 + 2 2.5200430 1.4754311 -1.8457270 5.2209561 2.0523646 -14.2038847 + 3 0.0990115 1.9612661 -1.1470199 -4.5385353 0.4620344 4.6280706 + 7 8 9 10 11 12 + 1 3.8577317 -0.0806580 -1.7535168 -1.3321116 1.0858499 3.7954920 + 2 1.2419347 1.0537944 3.4042091 -0.3168514 -0.6005128 -0.5561733 + 3 0.5952952 -3.7217702 1.2000842 4.9280816 -3.7234096 1.2820136 + 13 14 15 16 17 + 1 -0.9631783 1.5326583 -0.5154171 0.7309369 -4.1396101 + 2 -3.9240464 -0.1677694 0.9826272 3.6701389 -0.0065341 + 3 0.7791051 -4.3492907 3.9165258 -1.1915610 -1.1799014 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006715 4.6426772 3.0184730 -2.9173350 -3.9306322 -5.9320313 + 2 2.5200430 1.4754311 -1.8457270 5.2209561 2.0523646 -14.2038847 + 3 0.0990115 1.9612661 -1.1470199 -4.5385353 0.4620344 4.6280706 + 7 8 9 10 11 12 + 1 3.8577317 -0.0806580 -1.7535168 -1.3321116 1.0858499 3.7954920 + 2 1.2419347 1.0537944 3.4042091 -0.3168514 -0.6005128 -0.5561733 + 3 0.5952952 -3.7217702 1.2000842 4.9280816 -3.7234096 1.2820136 + 13 14 15 16 17 + 1 -0.9631783 1.5326583 -0.5154171 0.7309369 -4.1396101 + 2 -3.9240464 -0.1677694 0.9826272 3.6701389 -0.0065341 + 3 0.7791051 -4.3492907 3.9165258 -1.1915610 -1.1799014 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124378 -0.0248826 0.0401008 0.0058231 -0.0294617 0.0273776 + 2 0.0608011 -0.0136811 -0.0476553 -0.0931186 0.0480460 0.1220140 + 3 -0.0179918 0.0280221 0.0018984 0.0180726 0.0065096 -0.0615971 + 7 8 9 10 11 12 + 1 -0.0837444 0.0085766 0.0469704 0.0301220 -0.0124100 -0.0793727 + 2 -0.0171627 -0.0100603 -0.0651611 0.0066569 0.0027260 0.0030175 + 3 -0.0160418 0.0802196 -0.0299610 -0.0888818 0.0811247 -0.0319257 + 13 14 15 16 17 + 1 0.0348272 -0.0341407 0.0004548 -0.0283824 0.0857040 + 2 0.0774442 0.0008949 -0.0107494 -0.0732849 0.0092728 + 3 -0.0188512 0.0769390 -0.0843578 0.0288787 0.0279435 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001007 -0.0000443 0.0000024 0.0001616 -0.0000380 -0.0000292 + 2 0.0000174 -0.0000924 0.0000524 -0.0000125 0.0001020 -0.0000288 + 3 -0.0000272 -0.0000355 0.0000103 0.0000446 0.0000134 0.0000138 + 7 8 9 10 11 12 + 1 0.0000388 0.0000046 0.0000053 -0.0000105 -0.0000164 -0.0000167 + 2 -0.0000136 0.0000073 0.0000609 0.0000064 -0.0000146 -0.0000155 + 3 0.0000058 -0.0000010 0.0000182 0.0000185 0.0000045 -0.0000179 + 13 14 15 16 17 + 1 0.0000138 -0.0000103 0.0000083 0.0000269 0.0000045 + 2 -0.0000265 0.0000348 -0.0000879 -0.0000072 0.0000180 + 3 0.0000030 -0.0000056 -0.0000224 -0.0000365 0.0000140 + Max gradient component = 1.616E-04 + RMS gradient = 4.174E-05 + Gradient time: CPU 121.38 s wall 121.51 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1720721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4866302629 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1859437560 8.92E-06 + 2 -272.1857892336 1.48E-06 + 3 -272.1857892606 9.03E-07 + 4 -272.1857892704 2.13E-07 + 5 -272.1857892707 1.14E-07 + 6 -272.1857892717 4.33E-08 + 7 -272.1857892719 7.55E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 801.53 s wall 808.53 s + SCF energy in the final basis set = -272.1857892719 + Total energy in the final basis set = -272.1857892719 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.410 1.417 1.431 1.441 1.468 + 1.475 1.481 1.506 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.922 3.940 3.956 3.982 3.989 + 4.015 4.037 4.055 4.083 4.120 4.126 4.150 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.390 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.106 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.594 5.605 5.620 + 5.635 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.141 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.250 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.526 1.544 1.553 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.922 3.949 3.967 3.983 + 3.996 4.023 4.045 4.064 4.103 4.121 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.390 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.569 5.596 5.608 + 5.628 5.642 5.660 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.141 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680138 -0.028837 + 2 C -0.194181 0.649760 + 3 C -0.601530 -0.026633 + 4 C -0.047855 -0.067781 + 5 C -0.619764 0.004113 + 6 O -0.299259 0.367995 + 7 H 0.208383 0.041678 + 8 H 0.247237 0.012934 + 9 H 0.215267 0.002978 + 10 H 0.287785 -0.036750 + 11 H 0.196363 0.006744 + 12 H 0.197031 0.028579 + 13 H 0.226158 0.005730 + 14 H 0.230106 0.027270 + 15 H 0.228312 0.005095 + 16 H 0.195957 0.000959 + 17 H 0.210128 0.006166 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9550 Y -2.8579 Z 0.4033 + Tot 3.4860 + Quadrupole Moments (Debye-Ang) + XX -39.5961 XY -3.9888 YY -43.8443 + XZ 1.1477 YZ 0.6624 ZZ -39.0439 + Octopole Moments (Debye-Ang^2) + XXX 1.6677 XXY -4.1312 XYY -6.1022 + YYY -3.0014 XXZ 0.8104 XYZ 1.2799 + YYZ -0.0492 XZZ 1.0533 YZZ 1.0516 + ZZZ -0.6250 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5452 XXXY -0.4801 XXYY -157.5940 + XYYY -4.3379 YYYY -354.2847 XXXZ 9.4754 + XXYZ 1.7330 XYYZ 1.6291 YYYZ -0.8768 + XXZZ -107.0267 XYZZ 0.4875 YYZZ -74.8537 + XZZZ -2.9769 YZZZ 0.7985 ZZZZ -90.7945 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553638 1.6679441 5.7424531 -1.3927733 -5.7465585 -5.9257765 + 2 6.6856521 0.4939016 -5.3007365 2.5641694 5.3864944 -13.5805125 + 3 -1.1523271 3.8255398 -1.0490612 -5.0833277 0.9392604 3.6177721 + 7 8 9 10 11 12 + 1 2.1286016 0.3101237 -0.4988990 -0.1500267 0.8712109 2.2058331 + 2 0.9376057 0.8174412 2.0816192 0.0017914 -0.4877629 -0.4476438 + 3 0.3332684 -2.1025730 0.7466328 2.4828183 -2.0842120 0.7117451 + 13 14 15 16 17 + 1 -0.0502723 0.3007286 -0.7177339 -0.0862369 -2.3139819 + 2 -2.2169257 0.0370426 0.6556631 2.1170612 0.2551395 + 3 0.4328680 -2.4511639 2.1116768 -0.7323972 -0.5465196 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553638 1.6679441 5.7424531 -1.3927733 -5.7465585 -5.9257765 + 2 6.6856521 0.4939016 -5.3007365 2.5641694 5.3864944 -13.5805125 + 3 -1.1523271 3.8255398 -1.0490612 -5.0833277 0.9392604 3.6177721 + 7 8 9 10 11 12 + 1 2.1286016 0.3101237 -0.4988990 -0.1500267 0.8712109 2.2058331 + 2 0.9376057 0.8174412 2.0816192 0.0017914 -0.4877629 -0.4476438 + 3 0.3332684 -2.1025730 0.7466328 2.4828183 -2.0842120 0.7117451 + 13 14 15 16 17 + 1 -0.0502723 0.3007286 -0.7177339 -0.0862369 -2.3139819 + 2 -2.2169257 0.0370426 0.6556631 2.1170612 0.2551395 + 3 0.4328680 -2.4511639 2.1116768 -0.7323972 -0.5465196 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4901100 -6.3998827 -8.5876438 4.2649705 9.5609542 12.0346759 + 2 -8.9340233 -2.0361533 6.9379709 -8.3937829 -7.2698649 28.5938652 + 3 0.9802080 -5.7000256 2.2001094 9.8004852 -1.3764960 -8.6263724 + 7 8 9 10 11 12 + 1 -6.3870872 -0.1861089 2.4788167 1.6122876 -2.0101297 -6.3751594 + 2 -2.2583822 -1.9098671 -5.7921904 0.3419768 1.0918599 1.0142186 + 3 -1.0068331 6.2058063 -2.0924773 -7.7949310 6.1952624 -2.1465437 + 13 14 15 16 17 + 1 1.1838345 -1.9980027 1.2307897 -0.7880015 6.8557970 + 2 6.5045174 0.1237352 -1.6760414 -6.1349931 -0.2028455 + 3 -1.3033667 7.1667223 -6.4251964 2.0671299 1.8565186 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784960 0.1145280 -0.2133151 0.0400514 0.1444132 -0.2045337 + 2 -0.3323074 0.0797865 0.2562469 0.7025717 -0.2211985 -0.9311596 + 3 0.0911738 -0.1149318 -0.0062304 -0.1992901 -0.0275655 0.4426505 + 7 8 9 10 11 12 + 1 0.4845279 -0.0518817 -0.2734449 -0.1604691 0.0654319 0.4532018 + 2 0.0960262 0.0486655 0.3715870 -0.0334996 -0.0063242 -0.0134531 + 3 0.0942687 -0.4617003 0.1756930 0.4728863 -0.4687218 0.1846696 + 13 14 15 16 17 + 1 -0.2052091 0.1991326 0.0024792 0.1718345 -0.4882507 + 2 -0.4410073 0.0059160 0.0526362 0.4208188 -0.0553050 + 3 0.1102520 -0.4434432 0.4807894 -0.1707634 -0.1597366 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007042 4.6422401 3.0184056 -2.9179213 -3.9293647 -5.9317719 + 2 2.5198922 1.4760642 -1.8457748 5.2201373 2.0565938 -14.2042311 + 3 0.0989081 1.9613612 -1.1467008 -4.5359256 0.4575805 4.6275630 + 7 8 9 10 11 12 + 1 3.8577411 -0.0807062 -1.7534365 -1.3319211 1.0858806 3.7954804 + 2 1.2418988 1.0538283 3.4042061 -0.3169199 -0.6005132 -0.5561545 + 3 0.5953442 -3.7217533 1.2001313 4.9281283 -3.7234490 1.2820371 + 13 14 15 16 17 + 1 -0.9631663 1.5322727 -0.5159935 0.7308119 -4.1392551 + 2 -3.9240551 -0.1675590 0.9784297 3.6703979 -0.0062406 + 3 0.7791006 -4.3490570 3.9177877 -1.1928708 -1.1781855 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007042 4.6422401 3.0184056 -2.9179213 -3.9293647 -5.9317719 + 2 2.5198922 1.4760642 -1.8457748 5.2201373 2.0565938 -14.2042311 + 3 0.0989081 1.9613612 -1.1467008 -4.5359256 0.4575805 4.6275630 + 7 8 9 10 11 12 + 1 3.8577411 -0.0807062 -1.7534365 -1.3319211 1.0858806 3.7954804 + 2 1.2418988 1.0538283 3.4042061 -0.3169199 -0.6005132 -0.5561545 + 3 0.5953442 -3.7217533 1.2001313 4.9281283 -3.7234490 1.2820371 + 13 14 15 16 17 + 1 -0.9631663 1.5322727 -0.5159935 0.7308119 -4.1392551 + 2 -3.9240551 -0.1675590 0.9784297 3.6703979 -0.0062406 + 3 0.7791006 -4.3490570 3.9177877 -1.1928708 -1.1781855 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124379 -0.0248745 0.0401024 0.0058347 -0.0294826 0.0273750 + 2 0.0608043 -0.0136908 -0.0476543 -0.0931068 0.0479610 0.1220140 + 3 -0.0179896 0.0280209 0.0018940 0.0180298 0.0066351 -0.0615894 + 7 8 9 10 11 12 + 1 -0.0837445 0.0085774 0.0469697 0.0301201 -0.0124105 -0.0793724 + 2 -0.0171621 -0.0100608 -0.0651610 0.0066577 0.0027260 0.0030172 + 3 -0.0160425 0.0802193 -0.0299619 -0.0888824 0.0811252 -0.0319260 + 13 14 15 16 17 + 1 0.0348271 -0.0341345 0.0004581 -0.0283804 0.0856971 + 2 0.0774442 0.0008912 -0.0106585 -0.0732884 0.0092672 + 3 -0.0188511 0.0769353 -0.0844281 0.0288985 0.0279127 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001001 -0.0000450 0.0000022 0.0001620 -0.0000384 -0.0000312 + 2 0.0000179 -0.0000919 0.0000522 -0.0000113 -0.0000142 -0.0000240 + 3 -0.0000268 -0.0000355 0.0000110 -0.0000283 -0.0005856 0.0000238 + 7 8 9 10 11 12 + 1 0.0000388 0.0000043 0.0000060 -0.0000092 -0.0000168 -0.0000166 + 2 -0.0000137 0.0000071 0.0000609 0.0000064 -0.0000144 -0.0000155 + 3 0.0000057 -0.0000010 0.0000178 0.0000195 0.0000047 -0.0000179 + 13 14 15 16 17 + 1 0.0000138 -0.0000033 -0.0000004 0.0000276 0.0000064 + 2 -0.0000264 0.0000259 0.0000291 -0.0000036 0.0000155 + 3 0.0000029 -0.0000064 0.0006294 -0.0000030 -0.0000104 + Max gradient component = 6.294E-04 + RMS gradient = 1.258E-04 + Gradient time: CPU 121.55 s wall 121.78 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1740721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4786589144 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1855403404 1.63E-05 + 2 -272.1857891880 2.67E-06 + 3 -272.1857892765 1.53E-06 + 4 -272.1857893048 3.17E-07 + 5 -272.1857893059 1.49E-07 + 6 -272.1857893056 7.62E-08 + 7 -272.1857893059 1.28E-08 + 8 -272.1857893058 3.18E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 914.75 s wall 924.87 s + SCF energy in the final basis set = -272.1857893058 + Total energy in the final basis set = -272.1857893058 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.467 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.920 3.939 3.956 3.982 3.989 + 4.014 4.036 4.055 4.083 4.119 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.433 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.563 5.592 5.604 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.138 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.587 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.920 3.949 3.967 3.982 + 3.996 4.022 4.045 4.064 4.103 4.120 4.137 4.151 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.567 5.594 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.138 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680125 -0.028827 + 2 C -0.194172 0.649723 + 3 C -0.601596 -0.026627 + 4 C -0.048361 -0.067758 + 5 C -0.618539 0.004097 + 6 O -0.299232 0.368010 + 7 H 0.208375 0.041677 + 8 H 0.247242 0.012933 + 9 H 0.215271 0.002981 + 10 H 0.287802 -0.036755 + 11 H 0.196359 0.006743 + 12 H 0.197031 0.028578 + 13 H 0.226164 0.005730 + 14 H 0.230110 0.027266 + 15 H 0.227496 0.005106 + 16 H 0.195979 0.000958 + 17 H 0.210196 0.006164 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9552 Y -2.8576 Z 0.4041 + Tot 3.4860 + Quadrupole Moments (Debye-Ang) + XX -39.5981 XY -3.9883 YY -43.8465 + XZ 1.1493 YZ 0.6613 ZZ -39.0444 + Octopole Moments (Debye-Ang^2) + XXX 1.6569 XXY -4.1286 XYY -6.1066 + YYY -2.9948 XXZ 0.8174 XYZ 1.2778 + YYZ -0.0436 XZZ 1.0521 YZZ 1.0527 + ZZZ -0.6181 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5829 XXXY -0.4682 XXYY -157.6043 + XYYY -4.3252 YYYY -354.2994 XXXZ 9.5057 + XXYZ 1.7248 XYYZ 1.6397 YYYZ -0.8924 + XXZZ -107.0363 XYZZ 0.4889 YYZZ -74.8628 + XZZZ -2.9647 YZZZ 0.7916 ZZZZ -90.8238 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552713 1.6678485 5.7424210 -1.3930386 -5.7466490 -5.9258344 + 2 6.6856382 0.4939335 -5.3007172 2.5645915 5.3869455 -13.5802686 + 3 -1.1523778 3.8254322 -1.0490941 -5.0831532 0.9443306 3.6176491 + 7 8 9 10 11 12 + 1 2.1285968 0.3101094 -0.4989155 -0.1500162 0.8712051 2.2058311 + 2 0.9376049 0.8174388 2.0816107 0.0017872 -0.4877596 -0.4476429 + 3 0.3332626 -2.1025716 0.7466155 2.4827858 -2.0842135 0.7117409 + 13 14 15 16 17 + 1 -0.0502755 0.3007097 -0.7171300 -0.0862922 -2.3138416 + 2 -2.2169225 0.0370609 0.6545903 2.1169433 0.2551659 + 3 0.4328622 -2.4511441 2.1065836 -0.7322858 -0.5464225 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552713 1.6678485 5.7424210 -1.3930386 -5.7466490 -5.9258344 + 2 6.6856382 0.4939335 -5.3007172 2.5645915 5.3869455 -13.5802686 + 3 -1.1523778 3.8254322 -1.0490941 -5.0831532 0.9443306 3.6176491 + 7 8 9 10 11 12 + 1 2.1285968 0.3101094 -0.4989155 -0.1500162 0.8712051 2.2058311 + 2 0.9376049 0.8174388 2.0816107 0.0017872 -0.4877596 -0.4476429 + 3 0.3332626 -2.1025716 0.7466155 2.4827858 -2.0842135 0.7117409 + 13 14 15 16 17 + 1 -0.0502755 0.3007097 -0.7171300 -0.0862922 -2.3138416 + 2 -2.2169225 0.0370609 0.6545903 2.1169433 0.2551659 + 3 0.4328622 -2.4511441 2.1065836 -0.7322858 -0.5464225 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4899707 -6.3995319 -8.5883560 4.2646928 9.5622835 12.0349674 + 2 -8.9342388 -2.0362504 6.9382926 -8.3935429 -7.2745152 28.5934176 + 3 0.9800551 -5.7001331 2.2004679 9.8037529 -1.3883542 -8.6268572 + 7 8 9 10 11 12 + 1 -6.3872149 -0.1859868 2.4786880 1.6124914 -2.0100710 -6.3751670 + 2 -2.2583806 -1.9098526 -5.7922702 0.3418108 1.0918553 1.0142164 + 3 -1.0068002 6.2057304 -2.0923266 -7.7948017 6.1952532 -2.1465467 + 13 14 15 16 17 + 1 1.1838726 -1.9982670 1.2299751 -0.7882483 6.8558429 + 2 6.5044845 0.1240911 -1.6715302 -6.1349294 -0.2026580 + 3 -1.3033383 7.1670704 -6.4209500 2.0689124 1.8588655 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784912 0.1145278 -0.2132685 0.0401727 0.1441449 -0.2045384 + 2 -0.3322978 0.0797923 0.2562241 0.7024623 -0.2206805 -0.9312115 + 3 0.0911852 -0.1149059 -0.0062501 -0.1996225 -0.0262776 0.4427035 + 7 8 9 10 11 12 + 1 0.4845397 -0.0518897 -0.2734285 -0.1604784 0.0654282 0.4532013 + 2 0.0960265 0.0486651 0.3715938 -0.0334896 -0.0063239 -0.0134530 + 3 0.0942672 -0.4616943 0.1756838 0.4728811 -0.4687208 0.1846699 + 13 14 15 16 17 + 1 -0.2052106 0.1991530 0.0024721 0.1718612 -0.4881955 + 2 -0.4410063 0.0058818 0.0523365 0.4208018 -0.0553217 + 3 0.1102507 -0.4434681 0.4801562 -0.1709352 -0.1599231 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006526 4.6419861 3.0191139 -2.9174886 -3.9303631 -5.9320005 + 2 2.5201148 1.4761220 -1.8460975 5.2195684 2.0604059 -14.2039799 + 3 0.0991039 1.9615521 -1.1470115 -4.5390469 0.4644429 4.6281202 + 7 8 9 10 11 12 + 1 3.8578635 -0.0808069 -1.7533063 -1.3321301 1.0858312 3.7954904 + 2 1.2418974 1.0538165 3.4042886 -0.3167574 -0.6005125 -0.5561531 + 3 0.5953183 -3.7216842 1.2000061 4.9280345 -3.7234394 1.2820440 + 13 14 15 16 17 + 1 -0.9632002 1.5325366 -0.5157694 0.7310963 -4.1395056 + 2 -3.9240261 -0.1678989 0.9751731 3.6704792 -0.0064403 + 3 0.7790792 -4.3494068 3.9179320 -1.1945932 -1.1804513 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006526 4.6419861 3.0191139 -2.9174886 -3.9303631 -5.9320005 + 2 2.5201148 1.4761220 -1.8460975 5.2195684 2.0604059 -14.2039799 + 3 0.0991039 1.9615521 -1.1470115 -4.5390469 0.4644429 4.6281202 + 7 8 9 10 11 12 + 1 3.8578635 -0.0808069 -1.7533063 -1.3321301 1.0858312 3.7954904 + 2 1.2418974 1.0538165 3.4042886 -0.3167574 -0.6005125 -0.5561531 + 3 0.5953183 -3.7216842 1.2000061 4.9280345 -3.7234394 1.2820440 + 13 14 15 16 17 + 1 -0.9632002 1.5325366 -0.5157694 0.7310963 -4.1395056 + 2 -3.9240261 -0.1678989 0.9751731 3.6704792 -0.0064403 + 3 0.7790792 -4.3494068 3.9179320 -1.1945932 -1.1804513 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124368 -0.0248748 0.0400922 0.0058213 -0.0294585 0.0273772 + 2 0.0608014 -0.0136902 -0.0476498 -0.0930926 0.0478834 0.1220174 + 3 -0.0179930 0.0280178 0.0018975 0.0180809 0.0064168 -0.0615992 + 7 8 9 10 11 12 + 1 -0.0837465 0.0085789 0.0469672 0.0301219 -0.0124098 -0.0793726 + 2 -0.0171621 -0.0100607 -0.0651626 0.0066557 0.0027260 0.0030172 + 3 -0.0160422 0.0802183 -0.0299600 -0.0888811 0.0811251 -0.0319261 + 13 14 15 16 17 + 1 0.0348275 -0.0341387 0.0004612 -0.0283863 0.0857031 + 2 0.0774439 0.0008969 -0.0106027 -0.0732922 0.0092709 + 3 -0.0188508 0.0769403 -0.0843304 0.0289315 0.0279545 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001011 -0.0000443 0.0000025 0.0001595 -0.0000423 -0.0000286 + 2 0.0000178 -0.0000927 0.0000521 -0.0000133 0.0000391 -0.0000251 + 3 -0.0000266 -0.0000369 0.0000097 0.0000113 0.0005586 0.0000164 + 7 8 9 10 11 12 + 1 0.0000386 0.0000049 0.0000049 -0.0000113 -0.0000163 -0.0000168 + 2 -0.0000138 0.0000070 0.0000604 0.0000068 -0.0000146 -0.0000154 + 3 0.0000056 -0.0000013 0.0000188 0.0000185 0.0000048 -0.0000179 + 13 14 15 16 17 + 1 0.0000138 -0.0000063 0.0000090 0.0000307 0.0000032 + 2 -0.0000265 0.0000318 -0.0000329 0.0000026 0.0000169 + 3 0.0000030 -0.0000083 -0.0006085 0.0000297 0.0000231 + Max gradient component = 6.085E-04 + RMS gradient = 1.215E-04 + Gradient time: CPU 122.15 s wall 122.21 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.4004746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4824785042 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1859652187 8.18E-06 + 2 -272.1857896313 1.44E-06 + 3 -272.1857896540 1.02E-06 + 4 -272.1857896652 3.47E-07 + 5 -272.1857896662 1.29E-07 + 6 -272.1857896670 3.30E-08 + 7 -272.1857896676 7.32E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 803.37 s wall 807.46 s + SCF energy in the final basis set = -272.1857896676 + Total energy in the final basis set = -272.1857896676 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.482 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.037 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.594 5.605 5.620 + 5.635 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.218 0.221 0.223 0.250 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.527 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.983 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.596 5.607 + 5.628 5.642 5.660 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.679941 -0.028829 + 2 C -0.194277 0.649741 + 3 C -0.601555 -0.026630 + 4 C -0.047987 -0.067758 + 5 C -0.619476 0.004102 + 6 O -0.299233 0.367995 + 7 H 0.208390 0.041677 + 8 H 0.247159 0.012932 + 9 H 0.215249 0.002980 + 10 H 0.287793 -0.036752 + 11 H 0.196366 0.006743 + 12 H 0.197030 0.028579 + 13 H 0.226160 0.005729 + 14 H 0.230110 0.027266 + 15 H 0.227892 0.005099 + 16 H 0.196130 0.000961 + 17 H 0.210192 0.006164 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9548 Y -2.8582 Z 0.4039 + Tot 3.4862 + Quadrupole Moments (Debye-Ang) + XX -39.5972 XY -3.9905 YY -43.8437 + XZ 1.1493 YZ 0.6613 ZZ -39.0437 + Octopole Moments (Debye-Ang^2) + XXX 1.6579 XXY -4.1348 XYY -6.0992 + YYY -3.0028 XXZ 0.8159 XYZ 1.2773 + YYZ -0.0453 XZZ 1.0528 YZZ 1.0511 + ZZZ -0.6209 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5932 XXXY -0.4808 XXYY -157.5876 + XYYY -4.3415 YYYY -354.2765 XXXZ 9.4946 + XXYZ 1.7250 XYYZ 1.6374 YYYZ -0.8872 + XXZZ -107.0326 XYZZ 0.4877 YYZZ -74.8562 + XZZZ -2.9703 YZZZ 0.7937 ZZZZ -90.8080 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6551563 1.6678484 5.7424249 -1.3927613 -5.7458159 -5.9257438 + 2 6.6856824 0.4940040 -5.3006943 2.5644679 5.3855564 -13.5803813 + 3 -1.1523758 3.8254483 -1.0490808 -5.0832397 0.9423357 3.6177092 + 7 8 9 10 11 12 + 1 2.1285890 0.3100935 -0.4989476 -0.1500223 0.8712060 2.2058301 + 2 0.9376062 0.8174450 2.0816022 0.0017980 -0.4877564 -0.4476404 + 3 0.3332635 -2.1025602 0.7466020 2.4827935 -2.0842114 0.7117422 + 13 14 15 16 17 + 1 -0.0502736 0.3007311 -0.7173909 -0.0869656 -2.3139582 + 2 -2.2169204 0.0370677 0.6551105 2.1179711 0.2550813 + 3 0.4328646 -2.4511460 2.1091545 -0.7328342 -0.5464653 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6551563 1.6678484 5.7424249 -1.3927613 -5.7458159 -5.9257438 + 2 6.6856824 0.4940040 -5.3006943 2.5644679 5.3855564 -13.5803813 + 3 -1.1523758 3.8254483 -1.0490808 -5.0832397 0.9423357 3.6177092 + 7 8 9 10 11 12 + 1 2.1285890 0.3100935 -0.4989476 -0.1500223 0.8712060 2.2058301 + 2 0.9376062 0.8174450 2.0816022 0.0017980 -0.4877564 -0.4476404 + 3 0.3332635 -2.1025602 0.7466020 2.4827935 -2.0842114 0.7117422 + 13 14 15 16 17 + 1 -0.0502736 0.3007311 -0.7173909 -0.0869656 -2.3139582 + 2 -2.2169204 0.0370677 0.6551105 2.1179711 0.2550813 + 3 0.4328646 -2.4511460 2.1091545 -0.7328342 -0.5464653 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4892533 -6.4001354 -8.5880728 4.2654252 9.5554726 12.0343954 + 2 -8.9344645 -2.0354298 6.9380806 -8.3946114 -7.2672632 28.5941017 + 3 0.9806423 -5.7008297 2.2002587 9.8023528 -1.3846876 -8.6266259 + 7 8 9 10 11 12 + 1 -6.3869402 -0.1863435 2.4785540 1.6124918 -2.0100627 -6.3751765 + 2 -2.2584812 -1.9098842 -5.7925260 0.3418186 1.0918310 1.0142164 + 3 -1.0067024 6.2060551 -2.0927365 -7.7947825 6.1952772 -2.1465418 + 13 14 15 16 17 + 1 1.1838474 -1.9980186 1.2301627 -0.7813701 6.8550239 + 2 6.5045043 0.1239566 -1.6738600 -6.1375070 -0.2044820 + 3 -1.3033455 7.1669818 -6.4230598 2.0692975 1.8584465 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785149 0.1145526 -0.2132924 0.0400179 0.1447931 -0.2045074 + 2 -0.3322814 0.0797203 0.2562321 0.7026488 -0.2214346 -0.9312222 + 3 0.0911535 -0.1148607 -0.0062377 -0.1994569 -0.0267251 0.4426736 + 7 8 9 10 11 12 + 1 0.4845179 -0.0518694 -0.2734258 -0.1604749 0.0654284 0.4532015 + 2 0.0960336 0.0486641 0.3716166 -0.0334906 -0.0063229 -0.0134531 + 3 0.0942588 -0.4617307 0.1757186 0.4728739 -0.4687219 0.1846691 + 13 14 15 16 17 + 1 -0.2052094 0.1991356 0.0024873 0.1713402 -0.4881803 + 2 -0.4410058 0.0058903 0.0525037 0.4210994 -0.0551984 + 3 0.1102504 -0.4434665 0.4804623 -0.1709790 -0.1598816 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9000618 4.6425730 3.0188463 -2.9183479 -3.9250774 -5.9315488 + 2 2.5202843 1.4752894 -1.8459144 5.2206211 2.0549921 -14.2045359 + 3 0.0985366 1.9621972 -1.1468247 -4.5377437 0.4626529 4.6278614 + 7 8 9 10 11 12 + 1 3.8576146 -0.0804503 -1.7531448 -1.3321276 1.0858214 3.7955011 + 2 1.2419911 1.0538426 3.4045338 -0.3167754 -0.6004919 -0.5561557 + 3 0.5952266 -3.7219887 1.2003997 4.9280152 -3.7234646 1.2820386 + 13 14 15 16 17 + 1 -0.9631778 1.5322825 -0.5157132 0.7254697 -4.1385828 + 2 -3.9240489 -0.1677825 0.9768782 3.6719440 -0.0046718 + 3 0.7790844 -4.3493155 3.9178280 -1.1944883 -1.1800151 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9000618 4.6425730 3.0188463 -2.9183479 -3.9250774 -5.9315488 + 2 2.5202843 1.4752894 -1.8459144 5.2206211 2.0549921 -14.2045359 + 3 0.0985366 1.9621972 -1.1468247 -4.5377437 0.4626529 4.6278614 + 7 8 9 10 11 12 + 1 3.8576146 -0.0804503 -1.7531448 -1.3321276 1.0858214 3.7955011 + 2 1.2419911 1.0538426 3.4045338 -0.3167754 -0.6004919 -0.5561557 + 3 0.5952266 -3.7219887 1.2003997 4.9280152 -3.7234646 1.2820386 + 13 14 15 16 17 + 1 -0.9631778 1.5322825 -0.5157132 0.7254697 -4.1385828 + 2 -3.9240489 -0.1677825 0.9768782 3.6719440 -0.0046718 + 3 0.7790844 -4.3493155 3.9178280 -1.1944883 -1.1800151 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124461 -0.0248811 0.0400963 0.0058412 -0.0295608 0.0273716 + 2 0.0607973 -0.0136767 -0.0476520 -0.0931140 0.0480107 0.1220229 + 3 -0.0179842 0.0280081 0.0018950 0.0180583 0.0064859 -0.0615947 + 7 8 9 10 11 12 + 1 -0.0837428 0.0085743 0.0469658 0.0301223 -0.0124097 -0.0793728 + 2 -0.0171636 -0.0100606 -0.0651665 0.0066559 0.0027258 0.0030173 + 3 -0.0160407 0.0802239 -0.0299666 -0.0888810 0.0811255 -0.0319260 + 13 14 15 16 17 + 1 0.0348272 -0.0341349 0.0004565 -0.0282845 0.0856851 + 2 0.0774442 0.0008946 -0.0106322 -0.0733432 0.0092401 + 3 -0.0188508 0.0769394 -0.0843779 0.0289401 0.0279456 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001040 -0.0000425 0.0000022 0.0001751 -0.0001883 -0.0000331 + 2 0.0000181 -0.0000927 0.0000521 0.0000124 -0.0001385 -0.0000148 + 3 -0.0000276 -0.0000368 0.0000105 -0.0000291 0.0000618 0.0000236 + 7 8 9 10 11 12 + 1 0.0000385 0.0000047 0.0000016 -0.0000106 -0.0000165 -0.0000166 + 2 -0.0000139 0.0000069 0.0000600 0.0000064 -0.0000144 -0.0000155 + 3 0.0000058 -0.0000006 0.0000171 0.0000189 0.0000048 -0.0000178 + 13 14 15 16 17 + 1 0.0000139 -0.0000042 0.0000024 0.0001898 -0.0000123 + 2 -0.0000266 0.0000267 0.0000002 0.0001644 -0.0000309 + 3 0.0000030 -0.0000068 0.0000072 -0.0000639 0.0000301 + Max gradient component = 1.898E-04 + RMS gradient = 6.213E-05 + Gradient time: CPU 122.47 s wall 122.42 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3984746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4828045389 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1856914809 7.38E-06 + 2 -272.1857897472 1.32E-06 + 3 -272.1857897624 1.07E-06 + 4 -272.1857897746 4.51E-07 + 5 -272.1857897766 7.87E-08 + 6 -272.1857897764 3.17E-08 + 7 -272.1857897757 6.00E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 804.69 s wall 809.04 s + SCF energy in the final basis set = -272.1857897757 + Total energy in the final basis set = -272.1857897757 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.427 2.477 + 2.502 2.512 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.420 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.592 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.139 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.587 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.601 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.659 5.684 6.169 6.368 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.139 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680320 -0.028834 + 2 C -0.194078 0.649742 + 3 C -0.601569 -0.026631 + 4 C -0.048229 -0.067780 + 5 C -0.618826 0.004109 + 6 O -0.299258 0.368009 + 7 H 0.208369 0.041678 + 8 H 0.247319 0.012935 + 9 H 0.215289 0.002979 + 10 H 0.287793 -0.036753 + 11 H 0.196356 0.006743 + 12 H 0.197032 0.028578 + 13 H 0.226162 0.005730 + 14 H 0.230105 0.027270 + 15 H 0.227915 0.005102 + 16 H 0.195805 0.000957 + 17 H 0.210133 0.006166 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9553 Y -2.8574 Z 0.4034 + Tot 3.4858 + Quadrupole Moments (Debye-Ang) + XX -39.5970 XY -3.9866 YY -43.8471 + XZ 1.1477 YZ 0.6623 ZZ -39.0447 + Octopole Moments (Debye-Ang^2) + XXX 1.6667 XXY -4.1249 XYY -6.1096 + YYY -2.9933 XXZ 0.8119 XYZ 1.2804 + YYZ -0.0475 XZZ 1.0526 YZZ 1.0531 + ZZZ -0.6222 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5348 XXXY -0.4675 XXYY -157.6107 + XYYY -4.3216 YYYY -354.3076 XXXZ 9.4865 + XXYZ 1.7328 XYYZ 1.6314 YYYZ -0.8820 + XXZZ -107.0304 XYZZ 0.4887 YYZZ -74.8603 + XZZZ -2.9713 YZZZ 0.7964 ZZZZ -90.8102 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6554789 1.6679443 5.7424493 -1.3930508 -5.7473889 -5.9258671 + 2 6.6856079 0.4938310 -5.3007595 2.5642934 5.3878854 -13.5803998 + 3 -1.1523291 3.8255237 -1.0490746 -5.0832412 0.9412617 3.6177118 + 7 8 9 10 11 12 + 1 2.1286094 0.3101396 -0.4988667 -0.1500206 0.8712099 2.2058341 + 2 0.9376044 0.8174350 2.0816277 0.0017807 -0.4877660 -0.4476464 + 3 0.3332675 -2.1025843 0.7466463 2.4828107 -2.0842141 0.7117437 + 13 14 15 16 17 + 1 -0.0502741 0.3007071 -0.7174727 -0.0855666 -2.3138651 + 2 -2.2169278 0.0370358 0.6551419 2.1160323 0.2552240 + 3 0.4328656 -2.4511620 2.1090992 -0.7318483 -0.5464768 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6554789 1.6679443 5.7424493 -1.3930508 -5.7473889 -5.9258671 + 2 6.6856079 0.4938310 -5.3007595 2.5642934 5.3878854 -13.5803998 + 3 -1.1523291 3.8255237 -1.0490746 -5.0832412 0.9412617 3.6177118 + 7 8 9 10 11 12 + 1 2.1286094 0.3101396 -0.4988667 -0.1500206 0.8712099 2.2058341 + 2 0.9376044 0.8174350 2.0816277 0.0017807 -0.4877660 -0.4476464 + 3 0.3332675 -2.1025843 0.7466463 2.4828107 -2.0842141 0.7117437 + 13 14 15 16 17 + 1 -0.0502741 0.3007071 -0.7174727 -0.0855666 -2.3138651 + 2 -2.2169278 0.0370358 0.6551419 2.1160323 0.2552240 + 3 0.4328656 -2.4511620 2.1090992 -0.7318483 -0.5464768 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4908242 -6.3992800 -8.5879272 4.2642359 9.5677545 12.0352480 + 2 -8.9338031 -2.0369670 6.9381816 -8.3927137 -7.2771311 28.5931804 + 3 0.9796187 -5.6993272 2.2003192 9.8018849 -1.3801558 -8.6266055 + 7 8 9 10 11 12 + 1 -6.3873611 -0.1857527 2.4789511 1.6122875 -2.0101382 -6.3751504 + 2 -2.2582810 -1.9098344 -5.7919342 0.3419677 1.0918844 1.0142188 + 3 -1.0069310 6.2054820 -2.0920674 -7.7949500 6.1952390 -2.1465487 + 13 14 15 16 17 + 1 1.1838597 -1.9982500 1.2306010 -0.7948702 6.8566162 + 2 6.5044981 0.1238698 -1.6737066 -6.1324077 -0.2010222 + 3 -1.3033597 7.1668108 -6.4230919 2.0667436 1.8569391 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784725 0.1145033 -0.2132913 0.0402063 0.1437659 -0.2045647 + 2 -0.3323235 0.0798579 0.2562390 0.7023850 -0.2204429 -0.9311488 + 3 0.0912056 -0.1149772 -0.0062428 -0.1994557 -0.0271197 0.4426805 + 7 8 9 10 11 12 + 1 0.4845496 -0.0519019 -0.2734476 -0.1604726 0.0654317 0.4532016 + 2 0.0960190 0.0486663 0.3715643 -0.0334985 -0.0063252 -0.0134530 + 3 0.0942771 -0.4616640 0.1756582 0.4728935 -0.4687207 0.1846704 + 13 14 15 16 17 + 1 -0.2052103 0.1991499 0.0024641 0.1723545 -0.4882659 + 2 -0.4410078 0.0059075 0.0524687 0.4205202 -0.0554283 + 3 0.1102523 -0.4434448 0.4804848 -0.1707193 -0.1597783 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9012920 4.6416539 3.0186733 -2.9170598 -3.9346433 -5.9322236 + 2 2.5197280 1.4768905 -1.8459568 5.2190834 2.0620186 -14.2036744 + 3 0.0994775 1.9607143 -1.1468881 -4.5372283 0.4593625 4.6278237 + 7 8 9 10 11 12 + 1 3.8579893 -0.0810625 -1.7535985 -1.3319240 1.0858906 3.7954701 + 2 1.2418045 1.0538012 3.4039604 -0.3169007 -0.6005340 -0.5561521 + 3 0.5954359 -3.7214491 1.1997377 4.9281474 -3.7234242 1.2820426 + 13 14 15 16 17 + 1 -0.9631888 1.5325260 -0.5160488 0.7364326 -4.1401784 + 2 -3.9240326 -0.1676755 0.9767205 3.6689274 -0.0080084 + 3 0.7790958 -4.3491482 3.9178989 -1.1929752 -1.1786230 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9012920 4.6416539 3.0186733 -2.9170598 -3.9346433 -5.9322236 + 2 2.5197280 1.4768905 -1.8459568 5.2190834 2.0620186 -14.2036744 + 3 0.0994775 1.9607143 -1.1468881 -4.5372283 0.4593625 4.6278237 + 7 8 9 10 11 12 + 1 3.8579893 -0.0810625 -1.7535985 -1.3319240 1.0858906 3.7954701 + 2 1.2418045 1.0538012 3.4039604 -0.3169007 -0.6005340 -0.5561521 + 3 0.5954359 -3.7214491 1.1997377 4.9281474 -3.7234242 1.2820426 + 13 14 15 16 17 + 1 -0.9631888 1.5325260 -0.5160488 0.7364326 -4.1401784 + 2 -3.9240326 -0.1676755 0.9767205 3.6689274 -0.0080084 + 3 0.7790958 -4.3491482 3.9178989 -1.1929752 -1.1786230 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124287 -0.0248682 0.0400983 0.0058147 -0.0293805 0.0273806 + 2 0.0608082 -0.0137043 -0.0476521 -0.0930854 0.0478335 0.1220085 + 3 -0.0179985 0.0280307 0.0018964 0.0180524 0.0065661 -0.0615939 + 7 8 9 10 11 12 + 1 -0.0837482 0.0085820 0.0469710 0.0301197 -0.0124105 -0.0793723 + 2 -0.0171606 -0.0100609 -0.0651571 0.0066576 0.0027263 0.0030172 + 3 -0.0160441 0.0802137 -0.0299553 -0.0888825 0.0811248 -0.0319260 + 13 14 15 16 17 + 1 0.0348273 -0.0341384 0.0004628 -0.0284821 0.0857151 + 2 0.0774439 0.0008935 -0.0106289 -0.0732374 0.0092981 + 3 -0.0188510 0.0769362 -0.0843806 0.0288899 0.0279217 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000972 -0.0000467 0.0000024 0.0001463 0.0001077 -0.0000267 + 2 0.0000175 -0.0000919 0.0000522 -0.0000372 0.0001636 -0.0000341 + 3 -0.0000257 -0.0000356 0.0000101 0.0000121 -0.0000852 0.0000166 + 7 8 9 10 11 12 + 1 0.0000389 0.0000045 0.0000092 -0.0000100 -0.0000165 -0.0000168 + 2 -0.0000136 0.0000072 0.0000612 0.0000067 -0.0000146 -0.0000154 + 3 0.0000055 -0.0000018 0.0000195 0.0000191 0.0000047 -0.0000180 + 13 14 15 16 17 + 1 0.0000138 -0.0000054 0.0000063 -0.0001317 0.0000219 + 2 -0.0000263 0.0000311 -0.0000043 -0.0001652 0.0000632 + 3 0.0000029 -0.0000080 0.0000103 0.0000906 -0.0000173 + Max gradient component = 1.652E-04 + RMS gradient = 5.662E-05 + Gradient time: CPU 121.02 s wall 120.94 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8531066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4866444471 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1859590832 1.01E-05 + 2 -272.1857893736 1.81E-06 + 3 -272.1857893992 1.57E-06 + 4 -272.1857894230 6.28E-07 + 5 -272.1857894266 7.97E-08 + 6 -272.1857894272 3.11E-08 + 7 -272.1857894278 8.06E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 804.31 s wall 812.62 s + SCF energy in the final basis set = -272.1857894278 + Total energy in the final basis set = -272.1857894278 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.797 3.823 3.848 + 3.876 3.879 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.037 4.055 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.307 + 4.338 4.379 4.389 4.397 4.421 4.434 4.461 4.479 + 4.511 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.594 5.605 5.620 + 5.635 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.141 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.218 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.394 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.527 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.821 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.983 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.346 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.520 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.597 5.607 + 5.628 5.642 5.660 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.141 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680203 -0.028828 + 2 C -0.194146 0.649738 + 3 C -0.601532 -0.026630 + 4 C -0.047915 -0.067793 + 5 C -0.619612 0.004118 + 6 O -0.299257 0.368012 + 7 H 0.208377 0.041678 + 8 H 0.247230 0.012934 + 9 H 0.215294 0.002979 + 10 H 0.287783 -0.036751 + 11 H 0.196357 0.006743 + 12 H 0.197030 0.028578 + 13 H 0.226163 0.005730 + 14 H 0.230118 0.027270 + 15 H 0.227881 0.005100 + 16 H 0.196277 0.000959 + 17 H 0.210157 0.006164 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9551 Y -2.8581 Z 0.4038 + Tot 3.4863 + Quadrupole Moments (Debye-Ang) + XX -39.5965 XY -3.9887 YY -43.8454 + XZ 1.1487 YZ 0.6615 ZZ -39.0432 + Octopole Moments (Debye-Ang^2) + XXX 1.6652 XXY -4.1326 XYY -6.1042 + YYY -3.0020 XXZ 0.8141 XYZ 1.2783 + YYZ -0.0463 XZZ 1.0545 YZZ 1.0495 + ZZZ -0.6209 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5540 XXXY -0.4831 XXYY -157.5920 + XYYY -4.3376 YYYY -354.2713 XXXZ 9.4906 + XXYZ 1.7274 XYYZ 1.6350 YYYZ -0.8853 + XXZZ -107.0283 XYZZ 0.4844 YYZZ -74.8519 + XZZZ -2.9698 YZZZ 0.7921 ZZZZ -90.8075 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553547 1.6679829 5.7424697 -1.3928187 -5.7477700 -5.9257962 + 2 6.6857241 0.4939144 -5.3007362 2.5640745 5.3852409 -13.5805107 + 3 -1.1523489 3.8255152 -1.0490747 -5.0832446 0.9430720 3.6177363 + 7 8 9 10 11 12 + 1 2.1286001 0.3101216 -0.4989200 -0.1500128 0.8712128 2.2058351 + 2 0.9376105 0.8174532 2.0816377 0.0017898 -0.4877623 -0.4476433 + 3 0.3332656 -2.1025739 0.7466198 2.4828101 -2.0842140 0.7117435 + 13 14 15 16 17 + 1 -0.0502702 0.3007351 -0.7174476 -0.0852935 -2.3139830 + 2 -2.2169269 0.0370310 0.6551411 2.1188126 0.2551498 + 3 0.4328659 -2.4511736 2.1091858 -0.7337178 -0.5464668 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553547 1.6679829 5.7424697 -1.3928187 -5.7477700 -5.9257962 + 2 6.6857241 0.4939144 -5.3007362 2.5640745 5.3852409 -13.5805107 + 3 -1.1523489 3.8255152 -1.0490747 -5.0832446 0.9430720 3.6177363 + 7 8 9 10 11 12 + 1 2.1286001 0.3101216 -0.4989200 -0.1500128 0.8712128 2.2058351 + 2 0.9376105 0.8174532 2.0816377 0.0017898 -0.4877623 -0.4476433 + 3 0.3332656 -2.1025739 0.7466198 2.4828101 -2.0842140 0.7117435 + 13 14 15 16 17 + 1 -0.0502702 0.3007351 -0.7174476 -0.0852935 -2.3139830 + 2 -2.2169269 0.0370310 0.6551411 2.1188126 0.2551498 + 3 0.4328659 -2.4511736 2.1091858 -0.7337178 -0.5464668 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4906742 -6.3998419 -8.5877326 4.2639469 9.5652109 12.0351566 + 2 -8.9342056 -2.0362608 6.9379087 -8.3956266 -7.2684643 28.5932459 + 3 0.9801921 -5.6998725 2.2003637 9.8029627 -1.3862436 -8.6268135 + 7 8 9 10 11 12 + 1 -6.3870664 -0.1860661 2.4787666 1.6123150 -2.0101349 -6.3751548 + 2 -2.2584435 -1.9098102 -5.7921465 0.3420055 1.0918659 1.0142137 + 3 -1.0067901 6.2056949 -2.0924103 -7.7950158 6.1952523 -2.1465533 + 13 14 15 16 17 + 1 1.1838403 -1.9980645 1.2304766 -0.7905343 6.8555568 + 2 6.5045037 0.1239113 -1.6738594 -6.1354285 -0.2034094 + 3 -1.3033686 7.1668223 -6.4229430 2.0708594 1.8578633 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784313 0.1144890 -0.2133065 0.0401601 0.1439901 -0.2045655 + 2 -0.3323053 0.0798059 0.2562499 0.7027112 -0.2213798 -0.9311508 + 3 0.0911712 -0.1149410 -0.0062441 -0.1995168 -0.0265723 0.4426952 + 7 8 9 10 11 12 + 1 0.4845291 -0.0518890 -0.2734398 -0.1604691 0.0654318 0.4532004 + 2 0.0960313 0.0486588 0.3715797 -0.0335032 -0.0063247 -0.0134525 + 3 0.0942659 -0.4616905 0.1756896 0.4728962 -0.4687209 0.1846703 + 13 14 15 16 17 + 1 -0.2052092 0.1991377 0.0024772 0.1721205 -0.4882253 + 2 -0.4410066 0.0059012 0.0525182 0.4209203 -0.0552535 + 3 0.1102524 -0.4434494 0.4804666 -0.1711130 -0.1598595 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9012177 4.6421975 3.0184708 -2.9169739 -3.9322058 -5.9321971 + 2 2.5200003 1.4761388 -1.8457150 5.2219365 2.0561883 -14.2036286 + 3 0.0989484 1.9612399 -1.1469313 -4.5382497 0.4634288 4.6279933 + 7 8 9 10 11 12 + 1 3.8577196 -0.0807394 -1.7533717 -1.3319632 1.0858842 3.7954750 + 2 1.2419516 1.0537649 3.4041512 -0.3169437 -0.6005196 -0.5561505 + 3 0.5953061 -3.7216497 1.2000806 4.9282120 -3.7234378 1.2820475 + 13 14 15 16 17 + 1 -0.9631744 1.5323225 -0.5159589 0.7323349 -4.1390380 + 2 -3.9240404 -0.1677065 0.9768370 3.6694686 -0.0057330 + 3 0.7791044 -4.3491444 3.9176709 -1.1951536 -1.1794655 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9012177 4.6421975 3.0184708 -2.9169739 -3.9322058 -5.9321971 + 2 2.5200003 1.4761388 -1.8457150 5.2219365 2.0561883 -14.2036286 + 3 0.0989484 1.9612399 -1.1469313 -4.5382497 0.4634288 4.6279933 + 7 8 9 10 11 12 + 1 3.8577196 -0.0807394 -1.7533717 -1.3319632 1.0858842 3.7954750 + 2 1.2419516 1.0537649 3.4041512 -0.3169437 -0.6005196 -0.5561505 + 3 0.5953061 -3.7216497 1.2000806 4.9282120 -3.7234378 1.2820475 + 13 14 15 16 17 + 1 -0.9631744 1.5323225 -0.5159589 0.7323349 -4.1390380 + 2 -3.9240404 -0.1677065 0.9768370 3.6694686 -0.0057330 + 3 0.7791044 -4.3491444 3.9176709 -1.1951536 -1.1794655 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124309 -0.0248735 0.0401014 0.0058184 -0.0294120 0.0273813 + 2 0.0608036 -0.0136923 -0.0476549 -0.0931363 0.0479905 0.1220066 + 3 -0.0179902 0.0280228 0.0018970 0.0180667 0.0064626 -0.0615964 + 7 8 9 10 11 12 + 1 -0.0837442 0.0085781 0.0469690 0.0301202 -0.0124105 -0.0793723 + 2 -0.0171628 -0.0100597 -0.0651602 0.0066584 0.0027261 0.0030172 + 3 -0.0160420 0.0802177 -0.0299612 -0.0888835 0.0811250 -0.0319261 + 13 14 15 16 17 + 1 0.0348271 -0.0341350 0.0004606 -0.0284331 0.0856933 + 2 0.0774439 0.0008937 -0.0106321 -0.0732994 0.0092577 + 3 -0.0188511 0.0769360 -0.0843748 0.0289613 0.0279363 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001021 -0.0000460 0.0000027 0.0001328 -0.0001867 -0.0000209 + 2 0.0000172 -0.0000940 0.0000525 -0.0000406 -0.0004243 -0.0000375 + 3 -0.0000274 -0.0000356 0.0000106 0.0000183 0.0001476 0.0000149 + 7 8 9 10 11 12 + 1 0.0000381 0.0000053 0.0000041 -0.0000099 -0.0000166 -0.0000165 + 2 -0.0000129 0.0000070 0.0000618 0.0000067 -0.0000146 -0.0000155 + 3 0.0000055 -0.0000014 0.0000185 0.0000190 0.0000046 -0.0000180 + 13 14 15 16 17 + 1 0.0000136 -0.0000042 0.0000080 0.0001945 0.0000039 + 2 -0.0000263 0.0000307 0.0000046 0.0004736 0.0000117 + 3 0.0000029 -0.0000091 0.0000056 -0.0001638 0.0000077 + Max gradient component = 4.736E-04 + RMS gradient = 1.070E-04 + Gradient time: CPU 121.69 s wall 121.83 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8551066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4786433370 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1855510457 1.43E-05 + 2 -272.1857893267 2.46E-06 + 3 -272.1857893727 2.18E-06 + 4 -272.1857894194 8.45E-07 + 5 -272.1857894255 1.19E-07 + 6 -272.1857894254 4.29E-08 + 7 -272.1857894251 1.26E-08 + 8 -272.1857894255 4.10E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 918.72 s wall 925.39 s + SCF energy in the final basis set = -272.1857894255 + Total energy in the final basis set = -272.1857894255 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.751 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.955 3.982 3.989 + 4.014 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.395 4.420 4.433 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.591 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.139 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.587 1.608 1.624 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.022 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.389 4.389 4.405 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.594 5.607 + 5.628 5.642 5.659 5.684 6.169 6.368 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.139 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680058 -0.028835 + 2 C -0.194209 0.649744 + 3 C -0.601594 -0.026630 + 4 C -0.048301 -0.067746 + 5 C -0.618691 0.004093 + 6 O -0.299233 0.367993 + 7 H 0.208382 0.041677 + 8 H 0.247248 0.012933 + 9 H 0.215244 0.002980 + 10 H 0.287804 -0.036753 + 11 H 0.196365 0.006743 + 12 H 0.197032 0.028579 + 13 H 0.226160 0.005730 + 14 H 0.230098 0.027266 + 15 H 0.227926 0.005102 + 16 H 0.195659 0.000959 + 17 H 0.210168 0.006167 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9550 Y -2.8575 Z 0.4035 + Tot 3.4857 + Quadrupole Moments (Debye-Ang) + XX -39.5976 XY -3.9883 YY -43.8454 + XZ 1.1483 YZ 0.6621 ZZ -39.0452 + Octopole Moments (Debye-Ang^2) + XXX 1.6594 XXY -4.1271 XYY -6.1046 + YYY -2.9941 XXZ 0.8138 XYZ 1.2794 + YYZ -0.0465 XZZ 1.0509 YZZ 1.0548 + ZZZ -0.6222 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5740 XXXY -0.4652 XXYY -157.6064 + XYYY -4.3255 YYYY -354.3127 XXXZ 9.4905 + XXYZ 1.7304 XYYZ 1.6338 YYYZ -0.8839 + XXZZ -107.0347 XYZZ 0.4920 YYZZ -74.8646 + XZZZ -2.9718 YZZZ 0.7979 ZZZZ -90.8108 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552802 1.6678098 5.7424045 -1.3929932 -5.7454409 -5.9258147 + 2 6.6855662 0.4939207 -5.3007175 2.5646862 5.3881981 -13.5802706 + 3 -1.1523560 3.8254568 -1.0490806 -5.0832364 0.9405294 3.6176848 + 7 8 9 10 11 12 + 1 2.1285983 0.3101115 -0.4988945 -0.1500300 0.8712032 2.2058291 + 2 0.9376001 0.8174269 2.0815922 0.0017889 -0.4877602 -0.4476434 + 3 0.3332653 -2.1025706 0.7466284 2.4827941 -2.0842115 0.7117425 + 13 14 15 16 17 + 1 -0.0502776 0.3007032 -0.7174162 -0.0872324 -2.3138404 + 2 -2.2169212 0.0370725 0.6551115 2.1151939 0.2551557 + 3 0.4328643 -2.4511344 2.1090679 -0.7309687 -0.5464753 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552802 1.6678098 5.7424045 -1.3929932 -5.7454409 -5.9258147 + 2 6.6855662 0.4939207 -5.3007175 2.5646862 5.3881981 -13.5802706 + 3 -1.1523560 3.8254568 -1.0490806 -5.0832364 0.9405294 3.6176848 + 7 8 9 10 11 12 + 1 2.1285983 0.3101115 -0.4988945 -0.1500300 0.8712032 2.2058291 + 2 0.9376001 0.8174269 2.0815922 0.0017889 -0.4877602 -0.4476434 + 3 0.3332653 -2.1025706 0.7466284 2.4827941 -2.0842115 0.7117425 + 13 14 15 16 17 + 1 -0.0502776 0.3007032 -0.7174162 -0.0872324 -2.3138404 + 2 -2.2169212 0.0370725 0.6551115 2.1151939 0.2551557 + 3 0.4328643 -2.4511344 2.1090679 -0.7309687 -0.5464753 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4894016 -6.3995769 -8.5882690 4.2657188 9.5580298 12.0344852 + 2 -8.9340608 -2.0361370 6.9383514 -8.3916998 -7.2759261 28.5940327 + 3 0.9800707 -5.7002806 2.2002100 9.8012707 -1.3786050 -8.6264152 + 7 8 9 10 11 12 + 1 -6.3872346 -0.1860301 2.4787378 1.6124648 -2.0100650 -6.3751710 + 2 -2.2583192 -1.9099083 -5.7923131 0.3417814 1.0918493 1.0142215 + 3 -1.0068429 6.2058414 -2.0923941 -7.7947152 6.1952626 -2.1465368 + 13 14 15 16 17 + 1 1.1838672 -1.9982061 1.2302868 -0.7857186 6.8560825 + 2 6.5044974 0.1239151 -1.6737072 -6.1344840 -0.2020932 + 3 -1.3033359 7.1669680 -6.4232071 2.0651877 1.8575218 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785562 0.1145672 -0.2132771 0.0400639 0.1445677 -0.2045065 + 2 -0.3322998 0.0797725 0.2562214 0.7023227 -0.2204975 -0.9312199 + 3 0.0911878 -0.1148973 -0.0062363 -0.1993956 -0.0272721 0.4426587 + 7 8 9 10 11 12 + 1 0.4845385 -0.0518824 -0.2734336 -0.1604785 0.0654282 0.4532026 + 2 0.0960214 0.0486716 0.3716012 -0.0334859 -0.0063235 -0.0134536 + 3 0.0942700 -0.4617041 0.1756872 0.4728711 -0.4687216 0.1846692 + 13 14 15 16 17 + 1 -0.2052105 0.1991479 0.0024742 0.1715752 -0.4882208 + 2 -0.4410068 0.0058966 0.0524543 0.4206986 -0.0553733 + 3 0.1102502 -0.4434616 0.4804804 -0.1705857 -0.1598004 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9001345 4.6420324 3.0190503 -2.9184384 -3.9275226 -5.9315739 + 2 2.5200108 1.4760418 -1.8461542 5.2177700 2.0608194 -14.2045785 + 3 0.0990640 1.9616682 -1.1467775 -4.5367181 0.4585885 4.6276891 + 7 8 9 10 11 12 + 1 3.8578840 -0.0807733 -1.7533707 -1.3320888 1.0858269 3.7954951 + 2 1.2418444 1.0538788 3.4043425 -0.3167330 -0.6005060 -0.5561573 + 3 0.5953561 -3.7217875 1.2000573 4.9279492 -3.7234499 1.2820332 + 13 14 15 16 17 + 1 -0.9631924 1.5324878 -0.5158028 0.7295743 -4.1397224 + 2 -3.9240401 -0.1677514 0.9767618 3.6713999 -0.0069489 + 3 0.7790751 -4.3493171 3.9180542 -1.1923128 -1.1791721 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9001345 4.6420324 3.0190503 -2.9184384 -3.9275226 -5.9315739 + 2 2.5200108 1.4760418 -1.8461542 5.2177700 2.0608194 -14.2045785 + 3 0.0990640 1.9616682 -1.1467775 -4.5367181 0.4585885 4.6276891 + 7 8 9 10 11 12 + 1 3.8578840 -0.0807733 -1.7533707 -1.3320888 1.0858269 3.7954951 + 2 1.2418444 1.0538788 3.4043425 -0.3167330 -0.6005060 -0.5561573 + 3 0.5953561 -3.7217875 1.2000573 4.9279492 -3.7234499 1.2820332 + 13 14 15 16 17 + 1 -0.9631924 1.5324878 -0.5158028 0.7295743 -4.1397224 + 2 -3.9240401 -0.1677514 0.9767618 3.6713999 -0.0069489 + 3 0.7790751 -4.3493171 3.9180542 -1.1923128 -1.1791721 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124439 -0.0248759 0.0400932 0.0058376 -0.0295290 0.0273709 + 2 0.0608019 -0.0136886 -0.0476492 -0.0930631 0.0478539 0.1220247 + 3 -0.0179925 0.0280160 0.0018945 0.0180440 0.0065892 -0.0615922 + 7 8 9 10 11 12 + 1 -0.0837468 0.0085782 0.0469678 0.0301218 -0.0124098 -0.0793727 + 2 -0.0171613 -0.0100618 -0.0651633 0.0066551 0.0027260 0.0030173 + 3 -0.0160428 0.0802199 -0.0299608 -0.0888800 0.0811253 -0.0319259 + 13 14 15 16 17 + 1 0.0348274 -0.0341382 0.0004586 -0.0283337 0.0857069 + 2 0.0774441 0.0008944 -0.0106290 -0.0732813 0.0092804 + 3 -0.0188507 0.0769396 -0.0843836 0.0288689 0.0279310 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000992 -0.0000433 0.0000019 0.0001887 0.0001049 -0.0000389 + 2 0.0000184 -0.0000906 0.0000518 0.0000159 0.0004478 -0.0000115 + 3 -0.0000260 -0.0000369 0.0000100 -0.0000354 -0.0001699 0.0000253 + 7 8 9 10 11 12 + 1 0.0000394 0.0000039 0.0000068 -0.0000107 -0.0000165 -0.0000169 + 2 -0.0000146 0.0000072 0.0000594 0.0000065 -0.0000144 -0.0000155 + 3 0.0000058 -0.0000008 0.0000181 0.0000191 0.0000049 -0.0000178 + 13 14 15 16 17 + 1 0.0000141 -0.0000054 0.0000007 -0.0001352 0.0000058 + 2 -0.0000266 0.0000271 -0.0000087 -0.0004729 0.0000207 + 3 0.0000030 -0.0000056 0.0000119 0.0001894 0.0000050 + Max gradient component = 4.729E-04 + RMS gradient = 1.078E-04 + Gradient time: CPU 121.96 s wall 122.29 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3506781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4812572100 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858801323 4.88E-06 + 2 -272.1857896776 8.17E-07 + 3 -272.1857896834 7.51E-07 + 4 -272.1857896888 2.65E-07 + 5 -272.1857896893 6.44E-08 + 6 -272.1857896899 1.84E-08 + 7 -272.1857896897 5.03E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 800.85 s wall 809.29 s + SCF energy in the final basis set = -272.1857896897 + Total energy in the final basis set = -272.1857896897 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.467 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.427 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.592 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.139 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.587 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.139 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680256 -0.028833 + 2 C -0.194131 0.649735 + 3 C -0.601567 -0.026630 + 4 C -0.048254 -0.067778 + 5 C -0.618790 0.004130 + 6 O -0.299267 0.368004 + 7 H 0.208375 0.041678 + 8 H 0.247274 0.012934 + 9 H 0.215313 0.002979 + 10 H 0.287799 -0.036752 + 11 H 0.196356 0.006743 + 12 H 0.197032 0.028578 + 13 H 0.226160 0.005729 + 14 H 0.230136 0.027269 + 15 H 0.227810 0.005096 + 16 H 0.195780 0.000953 + 17 H 0.210231 0.006164 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9549 Y -2.8575 Z 0.4038 + Tot 3.4856 + Quadrupole Moments (Debye-Ang) + XX -39.5971 XY -3.9884 YY -43.8470 + XZ 1.1484 YZ 0.6609 ZZ -39.0436 + Octopole Moments (Debye-Ang^2) + XXX 1.6617 XXY -4.1294 XYY -6.1064 + YYY -2.9932 XXZ 0.8119 XYZ 1.2775 + YYZ -0.0447 XZZ 1.0541 YZZ 1.0515 + ZZZ -0.6251 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5695 XXXY -0.4731 XXYY -157.6033 + XYYY -4.3245 YYYY -354.3081 XXXZ 9.4835 + XXYZ 1.7293 XYYZ 1.6369 YYYZ -0.8852 + XXZZ -107.0296 XYZZ 0.4869 YYZZ -74.8580 + XZZZ -2.9762 YZZZ 0.8002 ZZZZ -90.8117 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552941 1.6678586 5.7424340 -1.3929053 -5.7460667 -5.9258067 + 2 6.6856487 0.4939467 -5.3007239 2.5643766 5.3879920 -13.5803648 + 3 -1.1522701 3.8255371 -1.0490561 -5.0830794 0.9424896 3.6177690 + 7 8 9 10 11 12 + 1 2.1285972 0.3101286 -0.4989294 -0.1500300 0.8712093 2.2058314 + 2 0.9376054 0.8174384 2.0816106 0.0017973 -0.4877625 -0.4476428 + 3 0.3332704 -2.1025624 0.7466419 2.4828025 -2.0842098 0.7117450 + 13 14 15 16 17 + 1 -0.0502744 0.3007271 -0.7174042 -0.0867575 -2.3139059 + 2 -2.2169233 0.0370322 0.6551851 2.1156272 0.2551570 + 3 0.4328677 -2.4511453 2.1090712 -0.7334497 -0.5464216 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552941 1.6678586 5.7424340 -1.3929053 -5.7460667 -5.9258067 + 2 6.6856487 0.4939467 -5.3007239 2.5643766 5.3879920 -13.5803648 + 3 -1.1522701 3.8255371 -1.0490561 -5.0830794 0.9424896 3.6177690 + 7 8 9 10 11 12 + 1 2.1285972 0.3101286 -0.4989294 -0.1500300 0.8712093 2.2058314 + 2 0.9376054 0.8174384 2.0816106 0.0017973 -0.4877625 -0.4476428 + 3 0.3332704 -2.1025624 0.7466419 2.4828025 -2.0842098 0.7117450 + 13 14 15 16 17 + 1 -0.0502744 0.3007271 -0.7174042 -0.0867575 -2.3139059 + 2 -2.2169233 0.0370322 0.6551851 2.1156272 0.2551570 + 3 0.4328677 -2.4511453 2.1090712 -0.7334497 -0.5464216 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4903783 -6.3995223 -8.5879767 4.2651540 9.5594698 12.0348983 + 2 -8.9337209 -2.0369202 6.9383216 -8.3929768 -7.2774517 28.5935706 + 3 0.9799354 -5.6997749 2.2003529 9.8025381 -1.3885808 -8.6268617 + 7 8 9 10 11 12 + 1 -6.3872847 -0.1857591 2.4787169 1.6124567 -2.0101311 -6.3751607 + 2 -2.2583629 -1.9099407 -5.7921613 0.3418025 1.0918815 1.0142048 + 3 -1.0069313 6.2055267 -2.0923152 -7.7949405 6.1952399 -2.1465601 + 13 14 15 16 17 + 1 1.1838392 -1.9981567 1.2310981 -0.7867609 6.8554973 + 2 6.5045046 0.1238743 -1.6717865 -6.1314890 -0.2033499 + 3 -1.3033549 7.1668208 -6.4243508 2.0756212 1.8576351 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784885 0.1145399 -0.2132871 0.0401033 0.1444162 -0.2045462 + 2 -0.3323331 0.0798375 0.2562260 0.7024148 -0.2204479 -0.9311761 + 3 0.0911761 -0.1149399 -0.0062472 -0.1995148 -0.0264646 0.4426896 + 7 8 9 10 11 12 + 1 0.4845470 -0.0519053 -0.2734198 -0.1604836 0.0654315 0.4532009 + 2 0.0960252 0.0486715 0.3715823 -0.0334890 -0.0063257 -0.0134522 + 3 0.0942770 -0.4616710 0.1756763 0.4728869 -0.4687203 0.1846704 + 13 14 15 16 17 + 1 -0.2052085 0.1991434 0.0024305 0.1717164 -0.4881899 + 2 -0.4410068 0.0059047 0.0523533 0.4205009 -0.0552855 + 3 0.1102512 -0.4434515 0.4805735 -0.1713725 -0.1598193 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9010404 4.6419522 3.0187347 -2.9180351 -3.9282827 -5.9319487 + 2 2.5196143 1.4767447 -1.8461224 5.2192465 2.0622479 -14.2040729 + 3 0.0991251 1.9611160 -1.1469364 -4.5380115 0.4659431 4.6280216 + 7 8 9 10 11 12 + 1 3.8579273 -0.0810418 -1.7533304 -1.3320752 1.0858842 3.7954842 + 2 1.2418797 1.0538999 3.4041892 -0.3167598 -0.6005342 -0.5561422 + 3 0.5954333 -3.7215100 1.1999741 4.9281528 -3.7234301 1.2820529 + 13 14 15 16 17 + 1 -0.9631695 1.5324174 -0.5165701 0.7301111 -4.1390980 + 2 -3.9240450 -0.1676746 0.9748944 3.6684177 -0.0057833 + 3 0.7790898 -4.3491686 3.9191007 -1.1996385 -1.1793144 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9010404 4.6419522 3.0187347 -2.9180351 -3.9282827 -5.9319487 + 2 2.5196143 1.4767447 -1.8461224 5.2192465 2.0622479 -14.2040729 + 3 0.0991251 1.9611160 -1.1469364 -4.5380115 0.4659431 4.6280216 + 7 8 9 10 11 12 + 1 3.8579273 -0.0810418 -1.7533304 -1.3320752 1.0858842 3.7954842 + 2 1.2418797 1.0538999 3.4041892 -0.3167598 -0.6005342 -0.5561422 + 3 0.5954333 -3.7215100 1.1999741 4.9281528 -3.7234301 1.2820529 + 13 14 15 16 17 + 1 -0.9631695 1.5324174 -0.5165701 0.7301111 -4.1390980 + 2 -3.9240450 -0.1676746 0.9748944 3.6684177 -0.0057833 + 3 0.7790898 -4.3491686 3.9191007 -1.1996385 -1.1793144 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124318 -0.0248733 0.0400974 0.0058326 -0.0295058 0.0273770 + 2 0.0608097 -0.0137005 -0.0476494 -0.0930885 0.0478346 0.1220149 + 3 -0.0179916 0.0280248 0.0018973 0.0180653 0.0064349 -0.0615960 + 7 8 9 10 11 12 + 1 -0.0837476 0.0085823 0.0469669 0.0301219 -0.0124105 -0.0793725 + 2 -0.0171618 -0.0100622 -0.0651611 0.0066556 0.0027263 0.0030171 + 3 -0.0160440 0.0802150 -0.0299592 -0.0888827 0.0811250 -0.0319262 + 13 14 15 16 17 + 1 0.0348271 -0.0341366 0.0004713 -0.0283572 0.0856953 + 2 0.0774441 0.0008936 -0.0105986 -0.0732337 0.0092600 + 3 -0.0188509 0.0769367 -0.0844021 0.0290206 0.0279333 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001006 -0.0000449 0.0000022 0.0001495 0.0000308 -0.0000264 + 2 0.0000186 -0.0000917 0.0000518 -0.0000275 0.0001749 -0.0000282 + 3 -0.0000252 -0.0000370 0.0000105 -0.0000023 -0.0001779 0.0000225 + 7 8 9 10 11 12 + 1 0.0000392 0.0000047 0.0000042 -0.0000102 -0.0000165 -0.0000167 + 2 -0.0000143 0.0000070 0.0000598 0.0000067 -0.0000145 -0.0000154 + 3 0.0000054 -0.0000016 0.0000179 0.0000191 0.0000047 -0.0000180 + 13 14 15 16 17 + 1 0.0000139 -0.0000054 0.0000256 -0.0000481 -0.0000012 + 2 -0.0000265 0.0000302 0.0000478 -0.0001770 -0.0000017 + 3 0.0000029 -0.0000077 -0.0000076 0.0001811 0.0000131 + Max gradient component = 1.811E-04 + RMS gradient = 6.153E-05 + Gradient time: CPU 123.14 s wall 123.21 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3486781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4840250578 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858493336 7.75E-06 + 2 -272.1857897150 1.22E-06 + 3 -272.1857897323 8.53E-07 + 4 -272.1857897388 4.38E-07 + 5 -272.1857897405 6.45E-08 + 6 -272.1857897409 2.02E-08 + 7 -272.1857897409 7.15E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 802.25 s wall 811.79 s + SCF energy in the final basis set = -272.1857897409 + Total energy in the final basis set = -272.1857897409 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.594 5.605 5.620 + 5.635 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.218 0.221 0.223 0.250 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.553 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.183 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.821 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.983 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.596 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680005 -0.028831 + 2 C -0.194222 0.649749 + 3 C -0.601559 -0.026630 + 4 C -0.047963 -0.067759 + 5 C -0.619512 0.004080 + 6 O -0.299224 0.367998 + 7 H 0.208384 0.041677 + 8 H 0.247204 0.012933 + 9 H 0.215224 0.002979 + 10 H 0.287787 -0.036753 + 11 H 0.196365 0.006743 + 12 H 0.197031 0.028579 + 13 H 0.226163 0.005730 + 14 H 0.230080 0.027268 + 15 H 0.227997 0.005105 + 16 H 0.196156 0.000965 + 17 H 0.210094 0.006166 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9553 Y -2.8580 Z 0.4036 + Tot 3.4863 + Quadrupole Moments (Debye-Ang) + XX -39.5971 XY -3.9887 YY -43.8437 + XZ 1.1486 YZ 0.6628 ZZ -39.0448 + Octopole Moments (Debye-Ang^2) + XXX 1.6629 XXY -4.1304 XYY -6.1024 + YYY -3.0030 XXZ 0.8159 XYZ 1.2802 + YYZ -0.0481 XZZ 1.0513 YZZ 1.0528 + ZZZ -0.6180 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5587 XXXY -0.4752 XXYY -157.5950 + XYYY -4.3386 YYYY -354.2760 XXXZ 9.4975 + XXYZ 1.7286 XYYZ 1.6319 YYYZ -0.8839 + XXZZ -107.0334 XYZZ 0.4895 YYZZ -74.8585 + XZZZ -2.9654 YZZZ 0.7899 ZZZZ -90.8065 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553409 1.6679340 5.7424401 -1.3929068 -5.7471407 -5.9258041 + 2 6.6856416 0.4938883 -5.3007298 2.5643848 5.3854494 -13.5804163 + 3 -1.1524348 3.8254348 -1.0490992 -5.0834015 0.9411053 3.6176521 + 7 8 9 10 11 12 + 1 2.1286012 0.3101045 -0.4988851 -0.1500128 0.8712066 2.2058329 + 2 0.9376052 0.8174417 2.0816193 0.0017813 -0.4877600 -0.4476439 + 3 0.3332605 -2.1025821 0.7466064 2.4828017 -2.0842157 0.7117410 + 13 14 15 16 17 + 1 -0.0502734 0.3007112 -0.7174595 -0.0857717 -2.3139174 + 2 -2.2169249 0.0370714 0.6550672 2.1183763 0.2551485 + 3 0.4328625 -2.4511627 2.1091826 -0.7312301 -0.5465206 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553409 1.6679340 5.7424401 -1.3929068 -5.7471407 -5.9258041 + 2 6.6856416 0.4938883 -5.3007298 2.5643848 5.3854494 -13.5804163 + 3 -1.1524348 3.8254348 -1.0490992 -5.0834015 0.9411053 3.6176521 + 7 8 9 10 11 12 + 1 2.1286012 0.3101045 -0.4988851 -0.1500128 0.8712066 2.2058329 + 2 0.9376052 0.8174417 2.0816193 0.0017813 -0.4877600 -0.4476439 + 3 0.3332605 -2.1025821 0.7466064 2.4828017 -2.0842157 0.7117410 + 13 14 15 16 17 + 1 -0.0502734 0.3007112 -0.7174595 -0.0857717 -2.3139174 + 2 -2.2169249 0.0370714 0.6550672 2.1183763 0.2551485 + 3 0.4328625 -2.4511627 2.1091826 -0.7312301 -0.5465206 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4896997 -6.3998850 -8.5880288 4.2645049 9.5637591 12.0347476 + 2 -8.9345509 -2.0354783 6.9379492 -8.3943537 -7.2669433 28.5937166 + 3 0.9803276 -5.7003840 2.2002235 9.8017040 -1.3762584 -8.6263737 + 7 8 9 10 11 12 + 1 -6.3870173 -0.1863370 2.4787879 1.6123223 -2.0100697 -6.3751666 + 2 -2.2584002 -1.9097782 -5.7922997 0.3419841 1.0918338 1.0142302 + 3 -1.0067017 6.2060112 -2.0924892 -7.7947942 6.1952769 -2.1465302 + 13 14 15 16 17 + 1 1.1838680 -1.9981086 1.2296650 -0.7894871 6.8561451 + 2 6.5044980 0.1239520 -1.6757828 -6.1384248 -0.2021519 + 3 -1.3033503 7.1669757 -6.4217987 2.0604097 1.8577518 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784988 0.1145155 -0.2132961 0.0401210 0.1441423 -0.2045260 + 2 -0.3322713 0.0797410 0.2562443 0.7026194 -0.2214294 -0.9311955 + 3 0.0911829 -0.1148978 -0.0062334 -0.1993981 -0.0273806 0.4426648 + 7 8 9 10 11 12 + 1 0.4845206 -0.0518661 -0.2734537 -0.1604640 0.0654286 0.4532023 + 2 0.0960275 0.0486590 0.3715986 -0.0335001 -0.0063225 -0.0134538 + 3 0.0942589 -0.4617238 0.1757005 0.4728806 -0.4687223 0.1846691 + 13 14 15 16 17 + 1 -0.2052113 0.1991420 0.0025209 0.1719790 -0.4882564 + 2 -0.4410068 0.0058930 0.0526192 0.4211187 -0.0553414 + 3 0.1102515 -0.4434601 0.4803735 -0.1703250 -0.1598407 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9003140 4.6422672 3.0187900 -2.9173707 -3.9314370 -5.9318260 + 2 2.5204018 1.4754365 -1.8457567 5.2204630 2.0547637 -14.2041419 + 3 0.0988872 1.9617975 -1.1467749 -4.5369646 0.4560707 4.6276671 + 7 8 9 10 11 12 + 1 3.8576772 -0.0804709 -1.7534124 -1.3319759 1.0858276 3.7954873 + 2 1.2419167 1.0537441 3.4043057 -0.3169166 -0.6004916 -0.5561654 + 3 0.5952290 -3.7219286 1.2001637 4.9280117 -3.7234594 1.2820281 + 13 14 15 16 17 + 1 -0.9631971 1.5323879 -0.5151914 0.7317957 -4.1396654 + 2 -3.9240367 -0.1677833 0.9787070 3.6724530 -0.0068993 + 3 0.7790902 -4.3492987 3.9166241 -1.1878180 -1.1793250 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9003140 4.6422672 3.0187900 -2.9173707 -3.9314370 -5.9318260 + 2 2.5204018 1.4754365 -1.8457567 5.2204630 2.0547637 -14.2041419 + 3 0.0988872 1.9617975 -1.1467749 -4.5369646 0.4560707 4.6276671 + 7 8 9 10 11 12 + 1 3.8576772 -0.0804709 -1.7534124 -1.3319759 1.0858276 3.7954873 + 2 1.2419167 1.0537441 3.4043057 -0.3169166 -0.6004916 -0.5561654 + 3 0.5952290 -3.7219286 1.2001637 4.9280117 -3.7234594 1.2820281 + 13 14 15 16 17 + 1 -0.9631971 1.5323879 -0.5151914 0.7317957 -4.1396654 + 2 -3.9240367 -0.1677833 0.9787070 3.6724530 -0.0068993 + 3 0.7790902 -4.3492987 3.9166241 -1.1878180 -1.1793250 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124430 -0.0248759 0.0400971 0.0058234 -0.0294354 0.0273752 + 2 0.0607958 -0.0136804 -0.0476545 -0.0931109 0.0480096 0.1220165 + 3 -0.0179910 0.0280140 0.0018942 0.0180455 0.0066171 -0.0615927 + 7 8 9 10 11 12 + 1 -0.0837434 0.0085740 0.0469700 0.0301201 -0.0124098 -0.0793725 + 2 -0.0171623 -0.0100594 -0.0651625 0.0066578 0.0027257 0.0030174 + 3 -0.0160407 0.0802227 -0.0299627 -0.0888809 0.0811254 -0.0319258 + 13 14 15 16 17 + 1 0.0348275 -0.0341365 0.0004480 -0.0284095 0.0857049 + 2 0.0774440 0.0008944 -0.0106626 -0.0733468 0.0092782 + 3 -0.0188509 0.0769389 -0.0843563 0.0288092 0.0279340 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001007 -0.0000442 0.0000024 0.0001718 -0.0001117 -0.0000334 + 2 0.0000169 -0.0000928 0.0000525 0.0000025 -0.0001500 -0.0000206 + 3 -0.0000282 -0.0000354 0.0000101 -0.0000147 0.0001541 0.0000176 + 7 8 9 10 11 12 + 1 0.0000383 0.0000045 0.0000067 -0.0000103 -0.0000165 -0.0000167 + 2 -0.0000132 0.0000072 0.0000615 0.0000065 -0.0000145 -0.0000155 + 3 0.0000059 -0.0000007 0.0000187 0.0000189 0.0000048 -0.0000178 + 13 14 15 16 17 + 1 0.0000137 -0.0000041 -0.0000170 0.0001065 0.0000109 + 2 -0.0000264 0.0000276 -0.0000519 0.0001762 0.0000341 + 3 0.0000030 -0.0000069 0.0000251 -0.0001541 -0.0000003 + Max gradient component = 1.762E-04 + RMS gradient = 6.211E-05 + Gradient time: CPU 122.15 s wall 122.21 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8280645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4782719202 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1855948958 8.24E-06 + 2 -272.1857893066 1.39E-06 + 3 -272.1857893292 1.00E-06 + 4 -272.1857893404 3.30E-07 + 5 -272.1857893409 1.23E-07 + 6 -272.1857893409 4.27E-08 + 7 -272.1857893414 9.99E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 804.10 s wall 812.01 s + SCF energy in the final basis set = -272.1857893414 + Total energy in the final basis set = -272.1857893414 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.769 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.014 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.433 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.592 5.605 5.620 + 5.635 5.662 5.691 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.138 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.561 + 1.579 1.587 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.022 4.045 4.064 4.103 4.120 4.137 4.151 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.321 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.012 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.659 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.138 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680122 -0.028829 + 2 C -0.194199 0.649710 + 3 C -0.601558 -0.026628 + 4 C -0.048127 -0.067780 + 5 C -0.618993 0.004095 + 6 O -0.299223 0.368027 + 7 H 0.208378 0.041678 + 8 H 0.247247 0.012933 + 9 H 0.215270 0.002979 + 10 H 0.287800 -0.036750 + 11 H 0.196360 0.006743 + 12 H 0.197031 0.028576 + 13 H 0.226163 0.005729 + 14 H 0.230112 0.027277 + 15 H 0.227938 0.005101 + 16 H 0.195981 0.000961 + 17 H 0.209942 0.006178 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9555 Y -2.8577 Z 0.4035 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.5978 XY -3.9881 YY -43.8459 + XZ 1.1479 YZ 0.6621 ZZ -39.0451 + Octopole Moments (Debye-Ang^2) + XXX 1.6561 XXY -4.1283 XYY -6.1084 + YYY -2.9959 XXZ 0.8127 XYZ 1.2795 + YYZ -0.0466 XZZ 1.0487 YZZ 1.0532 + ZZZ -0.6223 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.6010 XXXY -0.4673 XXYY -157.6126 + XYYY -4.3220 YYYY -354.2947 XXXZ 9.4879 + XXYZ 1.7303 XYYZ 1.6330 YYYZ -0.8839 + XXZZ -107.0448 XYZZ 0.4917 YYZZ -74.8592 + XZZZ -2.9742 YZZZ 0.7958 ZZZZ -90.8104 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6552723 1.6678423 5.7424146 -1.3931151 -5.7487153 -5.9258061 + 2 6.6856342 0.4939335 -5.3007114 2.5646086 5.3863043 -13.5802405 + 3 -1.1523553 3.8254705 -1.0490793 -5.0832188 0.9406790 3.6176849 + 7 8 9 10 11 12 + 1 2.1285955 0.3101097 -0.4989145 -0.1500277 0.8712047 2.2058298 + 2 0.9376044 0.8174381 2.0816099 0.0017918 -0.4877591 -0.4476421 + 3 0.3332650 -2.1025698 0.7466220 2.4827964 -2.0842117 0.7117426 + 13 14 15 16 17 + 1 -0.0502762 0.3007044 -0.7174317 -0.0863111 -2.3113756 + 2 -2.2169208 0.0370645 0.6551168 2.1169309 0.2552368 + 3 0.4328646 -2.4511400 2.1090568 -0.7323358 -0.5452712 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6552723 1.6678423 5.7424146 -1.3931151 -5.7487153 -5.9258061 + 2 6.6856342 0.4939335 -5.3007114 2.5646086 5.3863043 -13.5802405 + 3 -1.1523553 3.8254705 -1.0490793 -5.0832188 0.9406790 3.6176849 + 7 8 9 10 11 12 + 1 2.1285955 0.3101097 -0.4989145 -0.1500277 0.8712047 2.2058298 + 2 0.9376044 0.8174381 2.0816099 0.0017918 -0.4877591 -0.4476421 + 3 0.3332650 -2.1025698 0.7466220 2.4827964 -2.0842117 0.7117426 + 13 14 15 16 17 + 1 -0.0502762 0.3007044 -0.7174317 -0.0863111 -2.3113756 + 2 -2.2169208 0.0370645 0.6551168 2.1169309 0.2552368 + 3 0.4328646 -2.4511400 2.1090568 -0.7323358 -0.5452712 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4900212 -6.3996479 -8.5879361 4.2638293 9.5665765 12.0349489 + 2 -8.9342106 -2.0360578 6.9381283 -8.3939218 -7.2715372 28.5930689 + 3 0.9798563 -5.6997917 2.2003065 9.8016092 -1.3785969 -8.6265660 + 7 8 9 10 11 12 + 1 -6.3871570 -0.1859933 2.4788061 1.6124896 -2.0101027 -6.3751707 + 2 -2.2583847 -1.9098395 -5.7921933 0.3418780 1.0918482 1.0142385 + 3 -1.0068128 6.2057913 -2.0923580 -7.7947871 6.1952421 -2.1465350 + 13 14 15 16 17 + 1 1.1838629 -1.9982270 1.2300927 -0.7892141 6.8528639 + 2 6.5044885 0.1240242 -1.6737840 -6.1350195 -0.2027263 + 3 -1.3033600 7.1669951 -6.4231554 2.0676914 1.8544709 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784897 0.1145241 -0.2132946 0.0402469 0.1436871 -0.2045412 + 2 -0.3322996 0.0797795 0.2562355 0.7024824 -0.2209708 -0.9311761 + 3 0.0911978 -0.1149333 -0.0062413 -0.1994392 -0.0272625 0.4426769 + 7 8 9 10 11 12 + 1 0.4845355 -0.0518878 -0.2734398 -0.1604793 0.0654303 0.4532030 + 2 0.0960269 0.0486646 0.3715902 -0.0334943 -0.0063235 -0.0134548 + 3 0.0942678 -0.4617000 0.1756861 0.4728796 -0.4687212 0.1846695 + 13 14 15 16 17 + 1 -0.2052101 0.1991496 0.0025169 0.1719408 -0.4878915 + 2 -0.4410074 0.0058904 0.0524887 0.4208128 -0.0552448 + 3 0.1102521 -0.4434652 0.4804768 -0.1708183 -0.1595258 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007024 4.6421083 3.0187200 -2.9166377 -3.9327195 -5.9320053 + 2 2.5200927 1.4759417 -1.8459489 5.2199164 2.0582249 -14.2036936 + 3 0.0992691 1.9611959 -1.1468722 -4.5370187 0.4584317 4.6278215 + 7 8 9 10 11 12 + 1 3.8578106 -0.0808027 -1.7534155 -1.3321145 1.0858614 3.7954938 + 2 1.2419018 1.0538045 3.4042155 -0.3168255 -0.6005062 -0.5561744 + 3 0.5953280 -3.7217418 1.2000288 4.9280113 -3.7234294 1.2820311 + 13 14 15 16 17 + 1 -0.9631901 1.5325070 -0.5156256 0.7319989 -4.1386913 + 2 -3.9240307 -0.1678450 0.9768078 3.6705687 -0.0064497 + 3 0.7790973 -4.3493359 3.9180152 -1.1934406 -1.1773913 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9007024 4.6421083 3.0187200 -2.9166377 -3.9327195 -5.9320053 + 2 2.5200927 1.4759417 -1.8459489 5.2199164 2.0582249 -14.2036936 + 3 0.0992691 1.9611959 -1.1468722 -4.5370187 0.4584317 4.6278215 + 7 8 9 10 11 12 + 1 3.8578106 -0.0808027 -1.7534155 -1.3321145 1.0858614 3.7954938 + 2 1.2419018 1.0538045 3.4042155 -0.3168255 -0.6005062 -0.5561744 + 3 0.5953280 -3.7217418 1.2000288 4.9280113 -3.7234294 1.2820311 + 13 14 15 16 17 + 1 -0.9631901 1.5325070 -0.5156256 0.7319989 -4.1386913 + 2 -3.9240307 -0.1678450 0.9768078 3.6705687 -0.0064497 + 3 0.7790973 -4.3493359 3.9180152 -1.1934406 -1.1773913 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124360 -0.0248751 0.0400977 0.0058075 -0.0293785 0.0273778 + 2 0.0608015 -0.0136882 -0.0476518 -0.0930962 0.0479327 0.1220123 + 3 -0.0179952 0.0280228 0.0018959 0.0180494 0.0065911 -0.0615944 + 7 8 9 10 11 12 + 1 -0.0837457 0.0085787 0.0469691 0.0301222 -0.0124102 -0.0793728 + 2 -0.0171622 -0.0100606 -0.0651615 0.0066566 0.0027260 0.0030176 + 3 -0.0160423 0.0802193 -0.0299604 -0.0888810 0.0811251 -0.0319259 + 13 14 15 16 17 + 1 0.0348274 -0.0341383 0.0004545 -0.0284024 0.0856521 + 2 0.0774440 0.0008960 -0.0106311 -0.0732943 0.0092592 + 3 -0.0188510 0.0769400 -0.0843831 0.0289107 0.0278791 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001002 -0.0000483 0.0000015 0.0001309 -0.0005498 -0.0000259 + 2 0.0000183 -0.0000914 0.0000517 -0.0000105 -0.0000461 -0.0000291 + 3 -0.0000272 -0.0000357 0.0000096 -0.0000180 -0.0001575 0.0000228 + 7 8 9 10 11 12 + 1 0.0000388 0.0000047 0.0000054 -0.0000098 -0.0000165 -0.0000169 + 2 -0.0000138 0.0000070 0.0000609 0.0000066 -0.0000145 -0.0000151 + 3 0.0000058 -0.0000010 0.0000185 0.0000193 0.0000048 -0.0000178 + 13 14 15 16 17 + 1 0.0000138 -0.0000043 0.0000069 0.0000120 0.0005577 + 2 -0.0000263 0.0000301 -0.0000017 -0.0000015 0.0000753 + 3 0.0000030 -0.0000059 0.0000104 0.0000073 0.0001618 + Max gradient component = 5.577E-04 + RMS gradient = 1.194E-04 + Gradient time: CPU 121.62 s wall 121.71 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8260645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4870172418 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1861207690 1.54E-05 + 2 -272.1857892463 2.52E-06 + 3 -272.1857893224 1.70E-06 + 4 -272.1857893564 3.88E-07 + 5 -272.1857893584 1.40E-07 + 6 -272.1857893586 7.92E-08 + 7 -272.1857893586 1.82E-08 + 8 -272.1857893586 8.99E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 914.83 s wall 922.00 s + SCF energy in the final basis set = -272.1857893586 + Total energy in the final basis set = -272.1857893586 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.083 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.421 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.849 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.037 4.055 4.083 4.120 4.126 4.150 4.156 + 4.179 4.190 4.211 4.243 4.258 4.280 4.290 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.518 5.565 5.593 5.605 5.620 + 5.635 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.141 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.130 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.218 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.256 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.394 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.527 1.545 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.851 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.046 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.212 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.390 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.596 5.607 + 5.628 5.642 5.660 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.141 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680140 -0.028834 + 2 C -0.194155 0.649772 + 3 C -0.601568 -0.026632 + 4 C -0.048089 -0.067760 + 5 C -0.619309 0.004115 + 6 O -0.299268 0.367978 + 7 H 0.208380 0.041677 + 8 H 0.247231 0.012934 + 9 H 0.215267 0.002980 + 10 H 0.287786 -0.036754 + 11 H 0.196361 0.006744 + 12 H 0.197031 0.028581 + 13 H 0.226160 0.005730 + 14 H 0.230104 0.027261 + 15 H 0.227869 0.005101 + 16 H 0.195955 0.000957 + 17 H 0.210383 0.006152 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9546 Y -2.8578 Z 0.4039 + Tot 3.4858 + Quadrupole Moments (Debye-Ang) + XX -39.5963 XY -3.9889 YY -43.8448 + XZ 1.1491 YZ 0.6616 ZZ -39.0432 + Octopole Moments (Debye-Ang^2) + XXX 1.6685 XXY -4.1314 XYY -6.1004 + YYY -3.0003 XXZ 0.8151 XYZ 1.2782 + YYZ -0.0461 XZZ 1.0567 YZZ 1.0511 + ZZZ -0.6209 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5271 XXXY -0.4810 XXYY -157.5857 + XYYY -4.3411 YYYY -354.2893 XXXZ 9.4931 + XXYZ 1.7275 XYYZ 1.6358 YYYZ -0.8853 + XXZZ -107.0182 XYZZ 0.4848 YYZZ -74.8572 + XZZZ -2.9674 YZZZ 0.7943 ZZZZ -90.8078 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553627 1.6679504 5.7424596 -1.3926968 -5.7444877 -5.9258049 + 2 6.6856561 0.4939016 -5.3007423 2.5641521 5.3871379 -13.5805407 + 3 -1.1523496 3.8255015 -1.0490761 -5.0832622 0.9429226 3.6177362 + 7 8 9 10 11 12 + 1 2.1286029 0.3101234 -0.4988999 -0.1500151 0.8712113 2.2058344 + 2 0.9376062 0.8174419 2.0816200 0.0017868 -0.4877634 -0.4476446 + 3 0.3332659 -2.1025747 0.7466263 2.4828078 -2.0842138 0.7117434 + 13 14 15 16 17 + 1 -0.0502716 0.3007338 -0.7174321 -0.0862180 -2.3164525 + 2 -2.2169274 0.0370390 0.6551356 2.1170736 0.2550676 + 3 0.4328657 -2.4511680 2.1091970 -0.7323472 -0.5476746 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553627 1.6679504 5.7424596 -1.3926968 -5.7444877 -5.9258049 + 2 6.6856561 0.4939016 -5.3007423 2.5641521 5.3871379 -13.5805407 + 3 -1.1523496 3.8255015 -1.0490761 -5.0832622 0.9429226 3.6177362 + 7 8 9 10 11 12 + 1 2.1286029 0.3101234 -0.4988999 -0.1500151 0.8712113 2.2058344 + 2 0.9376062 0.8174419 2.0816200 0.0017868 -0.4877634 -0.4476446 + 3 0.3332659 -2.1025747 0.7466263 2.4828078 -2.0842138 0.7117434 + 13 14 15 16 17 + 1 -0.0502716 0.3007338 -0.7174321 -0.0862180 -2.3164525 + 2 -2.2169274 0.0370390 0.6551356 2.1170736 0.2550676 + 3 0.4328657 -2.4511680 2.1091970 -0.7323472 -0.5476746 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4900579 -6.3997678 -8.5880631 4.2658325 9.5566574 12.0346961 + 2 -8.9340640 -2.0363441 6.9381455 -8.3933999 -7.2728458 28.5942108 + 3 0.9804076 -5.7003738 2.2002740 9.8026349 -1.3862645 -8.6266682 + 7 8 9 10 11 12 + 1 -6.3871454 -0.1861024 2.4786990 1.6122908 -2.0100984 -6.3751574 + 2 -2.2583781 -1.9098796 -5.7922677 0.3419095 1.0918673 1.0141964 + 3 -1.0068201 6.2057467 -2.0924461 -7.7949474 6.1952753 -2.1465555 + 13 14 15 16 17 + 1 1.1838439 -1.9980362 1.2306710 -0.7870342 6.8587720 + 2 6.5045140 0.1238007 -1.6737846 -6.1349027 -0.2027775 + 3 -1.3033455 7.1668044 -6.4229971 2.0683544 1.8609211 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784975 0.1145317 -0.2132890 0.0399772 0.1448702 -0.2045310 + 2 -0.3323046 0.0797992 0.2562346 0.7025510 -0.2209078 -0.9311947 + 3 0.0911611 -0.1149040 -0.0062395 -0.1994738 -0.0265810 0.4426773 + 7 8 9 10 11 12 + 1 0.4845322 -0.0518836 -0.2734337 -0.1604683 0.0654298 0.4532002 + 2 0.0960258 0.0486659 0.3715907 -0.0334949 -0.0063247 -0.0134513 + 3 0.0942681 -0.4616947 0.1756907 0.4728879 -0.4687215 0.1846700 + 13 14 15 16 17 + 1 -0.2052096 0.1991356 0.0024344 0.1717547 -0.4885535 + 2 -0.4410063 0.0059075 0.0524838 0.4208078 -0.0553820 + 3 0.1102505 -0.4434464 0.4804705 -0.1708805 -0.1601345 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006529 4.6421189 3.0187987 -2.9187709 -3.9270057 -5.9317686 + 2 2.5199260 1.4762429 -1.8459331 5.2197856 2.0587758 -14.2045144 + 3 0.0987422 1.9617237 -1.1468430 -4.5379591 0.4635974 4.6278663 + 7 8 9 10 11 12 + 1 3.8577944 -0.0807104 -1.7533277 -1.3319380 1.0858508 3.7954786 + 2 1.2418944 1.0538398 3.4042794 -0.3168517 -0.6005198 -0.5561332 + 3 0.5953340 -3.7216968 1.2001088 4.9281531 -3.7234606 1.2820501 + 13 14 15 16 17 + 1 -0.9631762 1.5322964 -0.5161364 0.7299079 -4.1400647 + 2 -3.9240509 -0.1676115 0.9767928 3.6703082 -0.0062303 + 3 0.7790830 -4.3491343 3.9177122 -1.1940266 -1.1812505 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9006529 4.6421189 3.0187987 -2.9187709 -3.9270057 -5.9317686 + 2 2.5199260 1.4762429 -1.8459331 5.2197856 2.0587758 -14.2045144 + 3 0.0987422 1.9617237 -1.1468430 -4.5379591 0.4635974 4.6278663 + 7 8 9 10 11 12 + 1 3.8577944 -0.0807104 -1.7533277 -1.3319380 1.0858508 3.7954786 + 2 1.2418944 1.0538398 3.4042794 -0.3168517 -0.6005198 -0.5561332 + 3 0.5953340 -3.7216968 1.2001088 4.9281531 -3.7234606 1.2820501 + 13 14 15 16 17 + 1 -0.9631762 1.5322964 -0.5161364 0.7299079 -4.1400647 + 2 -3.9240509 -0.1676115 0.9767928 3.6703082 -0.0062303 + 3 0.7790830 -4.3491343 3.9177122 -1.1940266 -1.1812505 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124388 -0.0248742 0.0400969 0.0058484 -0.0295629 0.0273744 + 2 0.0608039 -0.0136928 -0.0476521 -0.0931032 0.0479116 0.1220191 + 3 -0.0179875 0.0280159 0.0018956 0.0180614 0.0064605 -0.0615942 + 7 8 9 10 11 12 + 1 -0.0837453 0.0085776 0.0469677 0.0301198 -0.0124100 -0.0793723 + 2 -0.0171620 -0.0100609 -0.0651621 0.0066568 0.0027261 0.0030168 + 3 -0.0160424 0.0802183 -0.0299615 -0.0888825 0.0811253 -0.0319261 + 13 14 15 16 17 + 1 0.0348272 -0.0341348 0.0004647 -0.0283643 0.0857482 + 2 0.0774440 0.0008921 -0.0106300 -0.0732863 0.0092790 + 3 -0.0188508 0.0769357 -0.0843754 0.0289194 0.0279883 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001010 -0.0000409 0.0000031 0.0001905 0.0004714 -0.0000339 + 2 0.0000174 -0.0000933 0.0000526 -0.0000142 0.0000716 -0.0000199 + 3 -0.0000262 -0.0000368 0.0000110 0.0000012 0.0001350 0.0000173 + 7 8 9 10 11 12 + 1 0.0000387 0.0000045 0.0000054 -0.0000108 -0.0000165 -0.0000164 + 2 -0.0000137 0.0000071 0.0000604 0.0000065 -0.0000145 -0.0000159 + 3 0.0000056 -0.0000013 0.0000181 0.0000188 0.0000047 -0.0000180 + 13 14 15 16 17 + 1 0.0000138 -0.0000052 0.0000017 0.0000462 -0.0005506 + 2 -0.0000265 0.0000277 -0.0000024 0.0000005 -0.0000432 + 3 0.0000029 -0.0000087 0.0000072 0.0000194 -0.0001501 + Max gradient component = 5.506E-04 + RMS gradient = 1.128E-04 + Gradient time: CPU 121.46 s wall 121.55 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7967956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4831231437 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1856027576 8.85E-06 + 2 -272.1857897184 1.41E-06 + 3 -272.1857897435 9.31E-07 + 4 -272.1857897538 2.00E-07 + 5 -272.1857897542 6.50E-08 + 6 -272.1857897544 2.50E-08 + 7 -272.1857897544 1.23E-08 + 8 -272.1857897559 6.08E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 916.36 s wall 926.74 s + SCF energy in the final basis set = -272.1857897559 + Total energy in the final basis set = -272.1857897559 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.948 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.433 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.374 1.378 1.393 1.415 1.425 1.433 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.780 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.660 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680131 -0.028837 + 2 C -0.194188 0.649791 + 3 C -0.601570 -0.026631 + 4 C -0.048065 -0.067756 + 5 C -0.619037 0.004109 + 6 O -0.299282 0.367946 + 7 H 0.208373 0.041680 + 8 H 0.247243 0.012934 + 9 H 0.215250 0.002979 + 10 H 0.287790 -0.036756 + 11 H 0.196360 0.006743 + 12 H 0.197033 0.028582 + 13 H 0.226162 0.005729 + 14 H 0.230097 0.027256 + 15 H 0.227936 0.005100 + 16 H 0.195940 0.000960 + 17 H 0.210088 0.006171 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9551 Y -2.8576 Z 0.4036 + Tot 3.4859 + Quadrupole Moments (Debye-Ang) + XX -39.5978 XY -3.9866 YY -43.8461 + XZ 1.1483 YZ 0.6623 ZZ -39.0444 + Octopole Moments (Debye-Ang^2) + XXX 1.6599 XXY -4.1234 XYY -6.1083 + YYY -3.0012 XXZ 0.8135 XYZ 1.2801 + YYZ -0.0472 XZZ 1.0522 YZZ 1.0513 + ZZZ -0.6219 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5768 XXXY -0.4544 XXYY -157.6124 + XYYY -4.3349 YYYY -354.2841 XXXZ 9.4892 + XXYZ 1.7324 XYYZ 1.6322 YYYZ -0.8843 + XXZZ -107.0333 XYZZ 0.4866 YYZZ -74.8574 + XZZZ -2.9716 YZZZ 0.7950 ZZZZ -90.8100 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553066 1.6679123 5.7424525 -1.3926777 -5.7470221 -5.9256552 + 2 6.6856669 0.4939445 -5.3007188 2.5644178 5.3879370 -13.5804914 + 3 -1.1523529 3.8254889 -1.0490770 -5.0832534 0.9416602 3.6177461 + 7 8 9 10 11 12 + 1 2.1285983 0.3101146 -0.4989123 -0.1500189 0.8712102 2.2058334 + 2 0.9376071 0.8174436 2.0816177 0.0017936 -0.4877599 -0.4476424 + 3 0.3332654 -2.1025718 0.7466232 2.4828033 -2.0842132 0.7117431 + 13 14 15 16 17 + 1 -0.0502706 0.3007319 -0.7174413 -0.0863358 -2.3138256 + 2 -2.2169241 0.0370597 0.6551745 2.1169992 0.2538748 + 3 0.4328655 -2.4511603 2.1091136 -0.7323373 -0.5463437 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553066 1.6679123 5.7424525 -1.3926777 -5.7470221 -5.9256552 + 2 6.6856669 0.4939445 -5.3007188 2.5644178 5.3879370 -13.5804914 + 3 -1.1523529 3.8254889 -1.0490770 -5.0832534 0.9416602 3.6177461 + 7 8 9 10 11 12 + 1 2.1285983 0.3101146 -0.4989123 -0.1500189 0.8712102 2.2058334 + 2 0.9376071 0.8174436 2.0816177 0.0017936 -0.4877599 -0.4476424 + 3 0.3332654 -2.1025718 0.7466232 2.4828033 -2.0842132 0.7117431 + 13 14 15 16 17 + 1 -0.0502706 0.3007319 -0.7174413 -0.0863358 -2.3138256 + 2 -2.2169241 0.0370597 0.6551745 2.1169992 0.2538748 + 3 0.4328655 -2.4511603 2.1091136 -0.7323373 -0.5463437 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4902627 -6.3997373 -8.5879561 4.2662664 9.5625575 12.0347672 + 2 -8.9342289 -2.0362856 6.9381790 -8.3937181 -7.2792261 28.5938784 + 3 0.9798999 -5.6999248 2.2002446 9.8022899 -1.3813912 -8.6264992 + 7 8 9 10 11 12 + 1 -6.3872020 -0.1860181 2.4787961 1.6123313 -2.0101149 -6.3751361 + 2 -2.2582948 -1.9099020 -5.7922447 0.3417667 1.0919002 1.0141605 + 3 -1.0068156 6.2057296 -2.0922999 -7.7949392 6.1952971 -2.1465635 + 13 14 15 16 17 + 1 1.1838400 -1.9981709 1.2307029 -0.7900417 6.8553783 + 2 6.5045358 0.1239325 -1.6736945 -6.1354452 -0.1953133 + 3 -1.3033295 7.1667071 -6.4229102 2.0673313 1.8571736 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0784741 0.1145210 -0.2132942 0.0400365 0.1441630 -0.2045502 + 2 -0.3323000 0.0797909 0.2562295 0.7025057 -0.2203315 -0.9312059 + 3 0.0911930 -0.1149289 -0.0062381 -0.1994811 -0.0269814 0.4426692 + 7 8 9 10 11 12 + 1 0.4845388 -0.0518867 -0.2734439 -0.1604693 0.0654300 0.4531995 + 2 0.0960201 0.0486678 0.3715905 -0.0334870 -0.0063274 -0.0134492 + 3 0.0942681 -0.4616949 0.1756821 0.4728855 -0.4687217 0.1846708 + 13 14 15 16 17 + 1 -0.2052087 0.1991420 0.0024556 0.1719734 -0.4881328 + 2 -0.4410076 0.0058965 0.0524761 0.4208470 -0.0559154 + 3 0.1102492 -0.4434382 0.4804605 -0.1708084 -0.1597856 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9008949 4.6421400 3.0187026 -2.9192770 -3.9303407 -5.9319726 + 2 2.5200766 1.4761473 -1.8459861 5.2198762 2.0637343 -14.2042144 + 3 0.0992271 1.9613087 -1.1468138 -4.5376034 0.4601426 4.6276907 + 7 8 9 10 11 12 + 1 3.8578498 -0.0807836 -1.7534039 -1.3319741 1.0858685 3.7954590 + 2 1.2418152 1.0538590 3.4042599 -0.3167220 -0.6005541 -0.5561011 + 3 0.5953301 -3.7216825 1.1999729 4.9281516 -3.7234832 1.2820578 + 13 14 15 16 17 + 1 -0.9631741 1.5324271 -0.5161803 0.7328014 -4.1390372 + 2 -3.9240749 -0.1677544 0.9766691 3.6708935 -0.0119241 + 3 0.7790683 -4.3490525 3.9177210 -1.1930953 -1.1789402 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9008949 4.6421400 3.0187026 -2.9192770 -3.9303407 -5.9319726 + 2 2.5200766 1.4761473 -1.8459861 5.2198762 2.0637343 -14.2042144 + 3 0.0992271 1.9613087 -1.1468138 -4.5376034 0.4601426 4.6276907 + 7 8 9 10 11 12 + 1 3.8578498 -0.0807836 -1.7534039 -1.3319741 1.0858685 3.7954590 + 2 1.2418152 1.0538590 3.4042599 -0.3167220 -0.6005541 -0.5561011 + 3 0.5953301 -3.7216825 1.1999729 4.9281516 -3.7234832 1.2820578 + 13 14 15 16 17 + 1 -0.9631741 1.5324271 -0.5161803 0.7328014 -4.1390372 + 2 -3.9240749 -0.1677544 0.9766691 3.6708935 -0.0119241 + 3 0.7790683 -4.3490525 3.9177210 -1.1930953 -1.1789402 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124338 -0.0248740 0.0400981 0.0058534 -0.0294500 0.0273785 + 2 0.0608019 -0.0136909 -0.0476509 -0.0931004 0.0478116 0.1220164 + 3 -0.0179944 0.0280215 0.0018952 0.0180573 0.0065425 -0.0615915 + 7 8 9 10 11 12 + 1 -0.0837464 0.0085785 0.0469693 0.0301202 -0.0124102 -0.0793720 + 2 -0.0171607 -0.0100613 -0.0651618 0.0066551 0.0027267 0.0030164 + 3 -0.0160424 0.0802183 -0.0299595 -0.0888826 0.0811256 -0.0319263 + 13 14 15 16 17 + 1 0.0348271 -0.0341368 0.0004641 -0.0284152 0.0856816 + 2 0.0774444 0.0008946 -0.0106291 -0.0732995 0.0093874 + 3 -0.0188505 0.0769346 -0.0843769 0.0289051 0.0279240 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001014 -0.0000380 0.0000030 0.0002016 -0.0000924 -0.0000324 + 2 0.0000165 -0.0000939 0.0000528 -0.0000188 -0.0000746 -0.0000169 + 3 -0.0000273 -0.0000347 0.0000109 0.0000094 -0.0000273 0.0000154 + 7 8 9 10 11 12 + 1 0.0000385 0.0000048 0.0000053 -0.0000107 -0.0000166 -0.0000162 + 2 -0.0000130 0.0000071 0.0000615 0.0000064 -0.0000146 -0.0000157 + 3 0.0000056 -0.0000014 0.0000189 0.0000187 0.0000046 -0.0000180 + 13 14 15 16 17 + 1 0.0000137 -0.0000067 0.0000011 -0.0000179 0.0000643 + 2 -0.0000264 0.0000289 -0.0000038 -0.0000050 0.0001095 + 3 0.0000029 -0.0000094 0.0000081 -0.0000045 0.0000281 + Max gradient component = 2.016E-04 + RMS gradient = 4.648E-05 + Gradient time: CPU 122.34 s wall 122.30 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7987956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4821588055 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858351478 4.99E-06 + 2 -272.1857898042 6.87E-07 + 3 -272.1857898116 5.23E-07 + 4 -272.1857898152 2.13E-07 + 5 -272.1857898157 8.15E-08 + 6 -272.1857898156 3.61E-08 + 7 -272.1857898159 1.48E-08 + 8 -272.1857898153 9.15E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 915.15 s wall 922.45 s + SCF energy in the final basis set = -272.1857898153 + Total energy in the final basis set = -272.1857898153 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.187 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.020 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.037 4.055 4.083 4.120 4.126 4.149 4.157 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.462 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.620 + 5.635 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.461 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.022 1.050 + 1.074 1.078 1.085 1.097 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.189 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.508 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.625 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.131 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.997 3.012 3.023 + 3.050 3.059 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.470 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.152 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.445 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.596 5.607 + 5.628 5.642 5.660 5.685 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.140 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680131 -0.028826 + 2 C -0.194167 0.649691 + 3 C -0.601556 -0.026629 + 4 C -0.048151 -0.067783 + 5 C -0.619265 0.004102 + 6 O -0.299209 0.368060 + 7 H 0.208385 0.041675 + 8 H 0.247235 0.012933 + 9 H 0.215288 0.002980 + 10 H 0.287796 -0.036749 + 11 H 0.196362 0.006743 + 12 H 0.197029 0.028575 + 13 H 0.226161 0.005730 + 14 H 0.230118 0.027281 + 15 H 0.227871 0.005101 + 16 H 0.195995 0.000957 + 17 H 0.210236 0.006159 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9550 Y -2.8579 Z 0.4037 + Tot 3.4861 + Quadrupole Moments (Debye-Ang) + XX -39.5963 XY -3.9904 YY -43.8446 + XZ 1.1487 YZ 0.6614 ZZ -39.0439 + Octopole Moments (Debye-Ang^2) + XXX 1.6647 XXY -4.1363 XYY -6.1005 + YYY -2.9949 XXZ 0.8143 XYZ 1.2776 + YYZ -0.0456 XZZ 1.0532 YZZ 1.0530 + ZZZ -0.6212 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5514 XXXY -0.4939 XXYY -157.5859 + XYYY -4.3282 YYYY -354.2999 XXXZ 9.4918 + XXYZ 1.7255 XYYZ 1.6366 YYYZ -0.8849 + XXZZ -107.0297 XYZZ 0.4898 YYZZ -74.8591 + XZZZ -2.9700 YZZZ 0.7951 ZZZZ -90.8083 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553285 1.6678804 5.7424216 -1.3931342 -5.7461886 -5.9259555 + 2 6.6856234 0.4938906 -5.3007349 2.5643436 5.3855025 -13.5802898 + 3 -1.1523520 3.8254830 -1.0490783 -5.0832275 0.9419367 3.6176750 + 7 8 9 10 11 12 + 1 2.1286001 0.3101184 -0.4989021 -0.1500239 0.8712058 2.2058308 + 2 0.9376035 0.8174365 2.0816122 0.0017850 -0.4877625 -0.4476443 + 3 0.3332655 -2.1025727 0.7466250 2.4828008 -2.0842123 0.7117428 + 13 14 15 16 17 + 1 -0.0502772 0.3007064 -0.7174225 -0.0861932 -2.3139948 + 2 -2.2169241 0.0370438 0.6550779 2.1170051 0.2564316 + 3 0.4328647 -2.4511477 2.1091400 -0.7323457 -0.5465974 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553285 1.6678804 5.7424216 -1.3931342 -5.7461886 -5.9259555 + 2 6.6856234 0.4938906 -5.3007349 2.5643436 5.3855025 -13.5802898 + 3 -1.1523520 3.8254830 -1.0490783 -5.0832275 0.9419367 3.6176750 + 7 8 9 10 11 12 + 1 2.1286001 0.3101184 -0.4989021 -0.1500239 0.8712058 2.2058308 + 2 0.9376035 0.8174365 2.0816122 0.0017850 -0.4877625 -0.4476443 + 3 0.3332655 -2.1025727 0.7466250 2.4828008 -2.0842123 0.7117428 + 13 14 15 16 17 + 1 -0.0502772 0.3007064 -0.7174225 -0.0861932 -2.3139948 + 2 -2.2169241 0.0370438 0.6550779 2.1170051 0.2564316 + 3 0.4328647 -2.4511477 2.1091400 -0.7323457 -0.5465974 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4898185 -6.3996864 -8.5880398 4.2634048 9.5606910 12.0348733 + 2 -8.9340367 -2.0361155 6.9380832 -8.3935979 -7.2651535 28.5933954 + 3 0.9803625 -5.7002318 2.2003313 9.8019391 -1.3834463 -8.6267254 + 7 8 9 10 11 12 + 1 -6.3870995 -0.1860776 2.4787094 1.6124497 -2.0100862 -6.3751910 + 2 -2.2584687 -1.9098173 -5.7922155 0.3420199 1.0918149 1.0142745 + 3 -1.0068171 6.2058066 -2.0925041 -7.7947926 6.1952189 -2.1465267 + 13 14 15 16 17 + 1 1.1838672 -1.9981001 1.2300590 -0.7862074 6.8562521 + 2 6.5044661 0.1238932 -1.6738735 -6.1344779 -0.2101908 + 3 -1.3033754 7.1670823 -6.4232407 2.0687114 1.8582079 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785130 0.1145353 -0.2132898 0.0401873 0.1443935 -0.2045216 + 2 -0.3323050 0.0797875 0.2562417 0.7025275 -0.2215473 -0.9311645 + 3 0.0911660 -0.1149091 -0.0062423 -0.1994310 -0.0268637 0.4426844 + 7 8 9 10 11 12 + 1 0.4845287 -0.0518847 -0.2734296 -0.1604784 0.0654302 0.4532036 + 2 0.0960326 0.0486627 0.3715904 -0.0335021 -0.0063207 -0.0134569 + 3 0.0942678 -0.4616996 0.1756946 0.4728819 -0.4687209 0.1846687 + 13 14 15 16 17 + 1 -0.2052110 0.1991436 0.0024959 0.1717222 -0.4883123 + 2 -0.4410060 0.0059013 0.0524964 0.4207735 -0.0547112 + 3 0.1102534 -0.4434727 0.4804865 -0.1708901 -0.1598738 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9004624 4.6420947 3.0188131 -2.9161406 -3.9293939 -5.9317973 + 2 2.5199337 1.4760367 -1.8458852 5.2198200 2.0532651 -14.2039883 + 3 0.0987857 1.9616027 -1.1468971 -4.5373605 0.4618676 4.6279879 + 7 8 9 10 11 12 + 1 3.8577544 -0.0807296 -1.7533397 -1.3320791 1.0858437 3.7955124 + 2 1.2419816 1.0537855 3.4042344 -0.3169544 -0.6004715 -0.5562066 + 3 0.5953318 -3.7217546 1.2001645 4.9280102 -3.7234056 1.2820232 + 13 14 15 16 17 + 1 -0.9631925 1.5323836 -0.5155800 0.7291062 -4.1397178 + 2 -3.9240061 -0.1677030 0.9769310 3.6699845 -0.0007573 + 3 0.7791115 -4.3494082 3.9180052 -1.1943692 -1.1796952 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9004624 4.6420947 3.0188131 -2.9161406 -3.9293939 -5.9317973 + 2 2.5199337 1.4760367 -1.8458852 5.2198200 2.0532651 -14.2039883 + 3 0.0987857 1.9616027 -1.1468971 -4.5373605 0.4618676 4.6279879 + 7 8 9 10 11 12 + 1 3.8577544 -0.0807296 -1.7533397 -1.3320791 1.0858437 3.7955124 + 2 1.2419816 1.0537855 3.4042344 -0.3169544 -0.6004715 -0.5562066 + 3 0.5953318 -3.7217546 1.2001645 4.9280102 -3.7234056 1.2820232 + 13 14 15 16 17 + 1 -0.9631925 1.5323836 -0.5155800 0.7291062 -4.1397178 + 2 -3.9240061 -0.1677030 0.9769310 3.6699845 -0.0007573 + 3 0.7791115 -4.3494082 3.9180052 -1.1943692 -1.1796952 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124409 -0.0248754 0.0400965 0.0058027 -0.0294909 0.0273736 + 2 0.0608037 -0.0136901 -0.0476533 -0.0930988 0.0480328 0.1220148 + 3 -0.0179883 0.0280173 0.0018963 0.0180532 0.0065095 -0.0615970 + 7 8 9 10 11 12 + 1 -0.0837447 0.0085778 0.0469676 0.0301218 -0.0124100 -0.0793730 + 2 -0.0171635 -0.0100603 -0.0651618 0.0066583 0.0027254 0.0030180 + 3 -0.0160424 0.0802194 -0.0299624 -0.0888809 0.0811248 -0.0319258 + 13 14 15 16 17 + 1 0.0348274 -0.0341364 0.0004551 -0.0283515 0.0857185 + 2 0.0774436 0.0008935 -0.0106321 -0.0732812 0.0091508 + 3 -0.0188513 0.0769410 -0.0843816 0.0289250 0.0279432 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000998 -0.0000514 0.0000016 0.0001201 0.0000111 -0.0000274 + 2 0.0000191 -0.0000908 0.0000515 -0.0000056 0.0000996 -0.0000323 + 3 -0.0000261 -0.0000378 0.0000098 -0.0000266 0.0000037 0.0000249 + 7 8 9 10 11 12 + 1 0.0000390 0.0000044 0.0000055 -0.0000098 -0.0000165 -0.0000171 + 2 -0.0000145 0.0000070 0.0000597 0.0000068 -0.0000144 -0.0000152 + 3 0.0000057 -0.0000009 0.0000177 0.0000194 0.0000049 -0.0000178 + 13 14 15 16 17 + 1 0.0000139 -0.0000030 0.0000076 0.0000762 -0.0000543 + 2 -0.0000265 0.0000289 -0.0000003 0.0000040 -0.0000769 + 3 0.0000030 -0.0000054 0.0000094 0.0000313 -0.0000153 + Max gradient component = 1.201E-04 + RMS gradient = 3.939E-05 + Gradient time: CPU 121.70 s wall 121.72 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2657730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4816083121 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1857119901 4.68E-06 + 2 -272.1857897256 6.66E-07 + 3 -272.1857897332 4.28E-07 + 4 -272.1857897352 1.10E-07 + 5 -272.1857897356 5.20E-08 + 6 -272.1857897356 3.20E-08 + 7 -272.1857897352 1.05E-08 + 8 -272.1857897356 8.16E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 912.71 s wall 919.25 s + SCF energy in the final basis set = -272.1857897356 + Total energy in the final basis set = -272.1857897356 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.616 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.939 3.956 3.982 3.989 + 4.015 4.036 4.055 4.083 4.120 4.126 4.149 4.156 + 4.179 4.190 4.210 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.433 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.564 5.593 5.605 5.620 + 5.635 5.662 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.139 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.500 + -0.490 -0.477 -0.469 -0.454 -0.435 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.217 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 0.311 0.320 0.334 0.337 + 0.347 0.351 0.376 0.395 0.417 0.431 0.459 0.462 + 0.474 0.512 0.522 0.527 0.534 0.544 0.552 0.562 + 0.566 0.576 0.582 0.591 0.595 0.615 0.626 0.633 + 0.636 0.649 0.654 0.671 0.679 0.692 0.702 0.708 + 0.729 0.753 0.760 0.778 0.815 0.834 0.845 0.865 + 0.891 0.900 0.920 0.940 0.970 1.010 1.021 1.050 + 1.074 1.078 1.085 1.096 1.099 1.119 1.138 1.143 + 1.151 1.167 1.182 1.188 1.197 1.223 1.234 1.255 + 1.279 1.292 1.292 1.316 1.323 1.329 1.334 1.351 + 1.361 1.375 1.378 1.393 1.415 1.425 1.434 1.447 + 1.469 1.482 1.488 1.507 1.526 1.544 1.552 1.562 + 1.579 1.588 1.608 1.624 1.639 1.672 1.696 1.722 + 1.834 1.846 1.960 2.132 2.287 2.367 2.431 2.437 + 2.485 2.510 2.519 2.543 2.579 2.600 2.626 2.673 + 2.705 2.755 2.784 2.808 2.808 2.843 2.876 2.886 + 2.904 2.912 2.927 2.953 2.971 2.996 3.012 3.023 + 3.050 3.058 3.077 3.126 3.137 3.142 3.182 3.194 + 3.203 3.244 3.250 3.263 3.268 3.295 3.316 3.340 + 3.354 3.378 3.390 3.396 3.425 3.439 3.471 3.488 + 3.502 3.529 3.539 3.568 3.587 3.599 3.638 3.661 + 3.681 3.710 3.737 3.740 3.779 3.791 3.820 3.843 + 3.850 3.879 3.883 3.906 3.921 3.949 3.967 3.982 + 3.996 4.023 4.045 4.064 4.103 4.120 4.137 4.151 + 4.170 4.190 4.211 4.228 4.255 4.279 4.297 4.322 + 4.345 4.353 4.389 4.389 4.406 4.431 4.444 4.481 + 4.495 4.519 4.580 4.596 4.602 4.637 4.662 4.708 + 4.867 4.889 5.013 5.089 5.126 5.207 5.269 5.303 + 5.378 5.440 5.504 5.512 5.536 5.568 5.595 5.607 + 5.628 5.642 5.659 5.684 6.169 6.369 6.891 6.932 + 6.992 7.301 7.393 7.611 23.977 24.139 24.165 24.286 + 24.433 49.937 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680124 -0.028836 + 2 C -0.194149 0.649760 + 3 C -0.601565 -0.026632 + 4 C -0.048184 -0.067765 + 5 C -0.618947 0.004104 + 6 O -0.299243 0.367990 + 7 H 0.208378 0.041676 + 8 H 0.247232 0.012933 + 9 H 0.215273 0.002979 + 10 H 0.287785 -0.036752 + 11 H 0.196361 0.006743 + 12 H 0.197031 0.028580 + 13 H 0.226161 0.005729 + 14 H 0.230106 0.027262 + 15 H 0.227860 0.005096 + 16 H 0.196020 0.000960 + 17 H 0.210004 0.006171 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9553 Y -2.8579 Z 0.4040 + Tot 3.4862 + Quadrupole Moments (Debye-Ang) + XX -39.5990 XY -3.9885 YY -43.8457 + XZ 1.1503 YZ 0.6617 ZZ -39.0436 + Octopole Moments (Debye-Ang^2) + XXX 1.6535 XXY -4.1287 XYY -6.1052 + YYY -2.9973 XXZ 0.8200 XYZ 1.2776 + YYZ -0.0474 XZZ 1.0539 YZZ 1.0514 + ZZZ -0.6248 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.6031 XXXY -0.4675 XXYY -157.6029 + XYYY -4.3298 YYYY -354.2944 XXXZ 9.5061 + XXYZ 1.7244 XYYZ 1.6328 YYYZ -0.8820 + XXZZ -107.0297 XYZZ 0.4870 YYZZ -74.8580 + XZZZ -2.9782 YZZZ 0.7980 ZZZZ -90.8105 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553147 1.6678808 5.7424355 -1.3928844 -5.7477265 -5.9258311 + 2 6.6856447 0.4939205 -5.3007262 2.5643677 5.3865821 -13.5803549 + 3 -1.1523290 3.8255131 -1.0490632 -5.0830684 0.9426942 3.6178120 + 7 8 9 10 11 12 + 1 2.1285988 0.3101190 -0.4989094 -0.1500271 0.8712090 2.2058317 + 2 0.9376052 0.8174404 2.0816140 0.0017906 -0.4877617 -0.4476432 + 3 0.3332674 -2.1025689 0.7466287 2.4828040 -2.0842108 0.7117443 + 13 14 15 16 17 + 1 -0.0502744 0.3007332 -0.7175020 -0.0862588 -2.3127090 + 2 -2.2169237 0.0370455 0.6551130 2.1170064 0.2552796 + 3 0.4328674 -2.4511472 2.1090783 -0.7322920 -0.5477298 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553147 1.6678808 5.7424355 -1.3928844 -5.7477265 -5.9258311 + 2 6.6856447 0.4939205 -5.3007262 2.5643677 5.3865821 -13.5803549 + 3 -1.1523290 3.8255131 -1.0490632 -5.0830684 0.9426942 3.6178120 + 7 8 9 10 11 12 + 1 2.1285988 0.3101190 -0.4989094 -0.1500271 0.8712090 2.2058317 + 2 0.9376052 0.8174404 2.0816140 0.0017906 -0.4877617 -0.4476432 + 3 0.3332674 -2.1025689 0.7466287 2.4828040 -2.0842108 0.7117443 + 13 14 15 16 17 + 1 -0.0502744 0.3007332 -0.7175020 -0.0862588 -2.3127090 + 2 -2.2169237 0.0370455 0.6551130 2.1170064 0.2552796 + 3 0.4328674 -2.4511472 2.1090783 -0.7322920 -0.5477298 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4896235 -6.3996707 -8.5880996 4.2646072 9.5657866 12.0351777 + 2 -8.9340234 -2.0360175 6.9380798 -8.3943240 -7.2711472 28.5938840 + 3 0.9803596 -5.7003960 2.2002359 9.8030957 -1.3896019 -8.6269219 + 7 8 9 10 11 12 + 1 -6.3871352 -0.1861293 2.4787883 1.6123408 -2.0100840 -6.3751621 + 2 -2.2583775 -1.9098909 -5.7921813 0.3417712 1.0918699 1.0142072 + 3 -1.0067749 6.2056808 -2.0924463 -7.7948673 6.1952833 -2.1465522 + 13 14 15 16 17 + 1 1.1838490 -1.9979690 1.2278469 -0.7868957 6.8523725 + 2 6.5045319 0.1238016 -1.6742401 -6.1347921 -0.2031517 + 3 -1.3033507 7.1667448 -6.4239181 2.0683615 1.8650677 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.0785282 0.1145302 -0.2132825 0.0401604 0.1438666 -0.2045556 + 2 -0.3323137 0.0797884 0.2562364 0.7025278 -0.2209698 -0.9312113 + 3 0.0911642 -0.1149040 -0.0062399 -0.1995518 -0.0263513 0.4426867 + 7 8 9 10 11 12 + 1 0.4845321 -0.0518802 -0.2734373 -0.1604703 0.0654291 0.4532011 + 2 0.0960260 0.0486667 0.3715886 -0.0334877 -0.0063251 -0.0134523 + 3 0.0942649 -0.4616922 0.1756912 0.4728841 -0.4687228 0.1846698 + 13 14 15 16 17 + 1 -0.2052101 0.1991303 0.0026413 0.1717768 -0.4879038 + 2 -0.4410082 0.0059080 0.0525144 0.4207906 -0.0552789 + 3 0.1102507 -0.4434445 0.4805318 -0.1708691 -0.1603678 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9002934 4.6420920 3.0188531 -2.9175320 -3.9327100 -5.9322011 + 2 2.5199054 1.4759051 -1.8458853 5.2205244 2.0575927 -14.2043593 + 3 0.0987666 1.9617355 -1.1468174 -4.5385535 0.4667035 4.6280393 + 7 8 9 10 11 12 + 1 3.8577884 -0.0806823 -1.7534049 -1.3319736 1.0858391 3.7954851 + 2 1.2418945 1.0538520 3.4042005 -0.3167230 -0.6005239 -0.5561444 + 3 0.5952900 -3.7216383 1.2001059 4.9280803 -3.7234706 1.2820462 + 13 14 15 16 17 + 1 -0.9631778 1.5322332 -0.5134581 0.7297948 -4.1372398 + 2 -3.9240709 -0.1676184 0.9772404 3.6702832 -0.0060732 + 3 0.7790863 -4.3490973 3.9186959 -1.1941004 -1.1848720 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9002934 4.6420920 3.0188531 -2.9175320 -3.9327100 -5.9322011 + 2 2.5199054 1.4759051 -1.8458853 5.2205244 2.0575927 -14.2043593 + 3 0.0987666 1.9617355 -1.1468174 -4.5385535 0.4667035 4.6280393 + 7 8 9 10 11 12 + 1 3.8577884 -0.0806823 -1.7534049 -1.3319736 1.0858391 3.7954851 + 2 1.2418945 1.0538520 3.4042005 -0.3167230 -0.6005239 -0.5561444 + 3 0.5952900 -3.7216383 1.2001059 4.9280803 -3.7234706 1.2820462 + 13 14 15 16 17 + 1 -0.9631778 1.5322332 -0.5134581 0.7297948 -4.1372398 + 2 -3.9240709 -0.1676184 0.9772404 3.6702832 -0.0060732 + 3 0.7790863 -4.3490973 3.9186959 -1.1941004 -1.1848720 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124434 -0.0248749 0.0400958 0.0058249 -0.0293968 0.0273804 + 2 0.0608046 -0.0136886 -0.0476526 -0.0931090 0.0479367 0.1220207 + 3 -0.0179876 0.0280159 0.0018955 0.0180738 0.0064162 -0.0615964 + 7 8 9 10 11 12 + 1 -0.0837453 0.0085770 0.0469688 0.0301203 -0.0124099 -0.0793725 + 2 -0.0171621 -0.0100611 -0.0651612 0.0066551 0.0027262 0.0030171 + 3 -0.0160417 0.0802177 -0.0299615 -0.0888817 0.0811255 -0.0319261 + 13 14 15 16 17 + 1 0.0348272 -0.0341342 0.0004191 -0.0283643 0.0856409 + 2 0.0774444 0.0008925 -0.0106375 -0.0732873 0.0092621 + 3 -0.0188508 0.0769355 -0.0843959 0.0289202 0.0280415 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001001 -0.0000425 0.0000024 0.0001761 -0.0001800 -0.0000296 + 2 0.0000176 -0.0000920 0.0000520 -0.0000131 -0.0000056 -0.0000209 + 3 -0.0000263 -0.0000355 0.0000109 -0.0000040 -0.0001392 0.0000196 + 7 8 9 10 11 12 + 1 0.0000388 0.0000043 0.0000056 -0.0000098 -0.0000166 -0.0000166 + 2 -0.0000138 0.0000071 0.0000607 0.0000063 -0.0000145 -0.0000156 + 3 0.0000056 -0.0000011 0.0000180 0.0000195 0.0000047 -0.0000180 + 13 14 15 16 17 + 1 0.0000138 -0.0000065 -0.0000527 0.0000528 0.0001608 + 2 -0.0000265 0.0000291 -0.0000097 0.0000008 0.0000379 + 3 0.0000029 -0.0000087 -0.0000080 0.0000201 0.0001396 + Max gradient component = 1.800E-04 + RMS gradient = 5.816E-05 + Gradient time: CPU 122.28 s wall 122.22 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2637730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4836736717 hartrees + There are 25 alpha and 24 beta electrons + Requested basis set is non-standard + There are 138 shells and 314 basis functions + A cutoff of 1.0D-11 yielded 9073 shell pairs + There are 47057 function pairs ( 56644 Cartesian) + Smallest overlap matrix eigenvalue = 2.19E-05 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -272.1858998018 6.67E-06 + 2 -272.1857897411 9.50E-07 + 3 -272.1857897545 6.18E-07 + 4 -272.1857897589 2.08E-07 + 5 -272.1857897597 1.00E-07 + 6 -272.1857897598 3.84E-08 + 7 -272.1857897597 9.80E-09 Convergence criterion met + --------------------------------------- + = 0.7684 + SCF time: CPU 801.55 s wall 808.22 s + SCF energy in the final basis set = -272.1857897597 + Total energy in the final basis set = -272.1857897597 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.544 -10.574 -10.546 -10.509 -10.496 -10.494 -1.139 -0.909 + -0.834 -0.797 -0.686 -0.659 -0.556 -0.552 -0.535 -0.509 + -0.495 -0.483 -0.475 -0.458 -0.437 -0.431 -0.428 -0.328 + -0.278 + -- Virtual -- + -0.028 -0.013 -0.011 -0.004 0.014 0.015 0.019 0.025 + 0.030 0.038 0.051 0.055 0.066 0.067 0.077 0.086 + 0.098 0.103 0.114 0.119 0.123 0.125 0.127 0.131 + 0.135 0.143 0.149 0.152 0.161 0.166 0.172 0.186 + 0.196 0.203 0.218 0.219 0.223 0.248 0.254 0.273 + 0.287 0.292 0.302 0.306 0.312 0.332 0.336 0.341 + 0.350 0.375 0.392 0.414 0.430 0.458 0.461 0.473 + 0.496 0.519 0.525 0.532 0.543 0.548 0.561 0.562 + 0.575 0.579 0.590 0.592 0.611 0.616 0.624 0.626 + 0.641 0.652 0.669 0.677 0.690 0.699 0.706 0.724 + 0.752 0.759 0.776 0.808 0.829 0.840 0.863 0.889 + 0.900 0.916 0.935 0.966 1.007 1.019 1.046 1.070 + 1.075 1.082 1.089 1.095 1.116 1.134 1.136 1.146 + 1.161 1.170 1.186 1.189 1.216 1.226 1.243 1.272 + 1.281 1.289 1.307 1.315 1.318 1.323 1.341 1.348 + 1.370 1.375 1.383 1.409 1.417 1.431 1.441 1.468 + 1.475 1.481 1.505 1.522 1.534 1.541 1.555 1.574 + 1.584 1.599 1.616 1.628 1.658 1.683 1.712 1.819 + 1.832 1.956 2.116 2.288 2.358 2.422 2.426 2.477 + 2.502 2.511 2.536 2.571 2.588 2.596 2.667 2.674 + 2.700 2.720 2.776 2.784 2.807 2.844 2.870 2.896 + 2.902 2.914 2.943 2.947 2.991 3.007 3.013 3.033 + 3.057 3.068 3.121 3.130 3.137 3.167 3.181 3.189 + 3.227 3.239 3.253 3.256 3.287 3.310 3.334 3.341 + 3.366 3.384 3.392 3.413 3.418 3.446 3.479 3.499 + 3.519 3.536 3.559 3.578 3.588 3.615 3.630 3.662 + 3.690 3.712 3.726 3.752 3.770 3.796 3.823 3.848 + 3.876 3.878 3.897 3.921 3.940 3.956 3.982 3.989 + 4.015 4.037 4.055 4.083 4.120 4.126 4.150 4.156 + 4.179 4.190 4.211 4.243 4.258 4.279 4.289 4.306 + 4.338 4.379 4.389 4.396 4.421 4.434 4.461 4.479 + 4.510 4.545 4.551 4.562 4.602 4.617 4.665 4.783 + 4.812 5.008 5.055 5.105 5.162 5.236 5.290 5.368 + 5.395 5.415 5.466 5.517 5.565 5.593 5.605 5.620 + 5.635 5.663 5.692 6.170 6.394 6.867 6.905 6.999 + 7.283 7.401 7.625 23.970 24.140 24.161 24.269 24.437 + 49.940 + + Beta MOs + -- Occupied -- +-19.534 -10.576 -10.534 -10.509 -10.496 -10.494 -1.119 -0.902 + -0.830 -0.796 -0.673 -0.650 -0.548 -0.544 -0.519 -0.501 + -0.490 -0.477 -0.469 -0.454 -0.434 -0.431 -0.390 -0.318 + -- Virtual -- + -0.072 -0.031 -0.016 -0.015 -0.006 0.011 0.013 0.017 + 0.023 0.028 0.042 0.048 0.057 0.064 0.068 0.075 + 0.085 0.101 0.112 0.115 0.119 0.122 0.124 0.127 + 0.129 0.133 0.142 0.148 0.151 0.160 0.164 0.172 + 0.188 0.199 0.205 0.218 0.221 0.223 0.249 0.258 + 0.275 0.289 0.300 0.305 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Spin (a.u.) + -------------------------------------------------------- + 1 C -0.680138 -0.028828 + 2 C -0.194204 0.649725 + 3 C -0.601560 -0.026629 + 4 C -0.048032 -0.067774 + 5 C -0.619355 0.004107 + 6 O -0.299249 0.368013 + 7 H 0.208380 0.041678 + 8 H 0.247246 0.012934 + 9 H 0.215265 0.002980 + 10 H 0.287801 -0.036754 + 11 H 0.196360 0.006743 + 12 H 0.197031 0.028577 + 13 H 0.226161 0.005730 + 14 H 0.230110 0.027275 + 15 H 0.227946 0.005105 + 16 H 0.195916 0.000958 + 17 H 0.210320 0.006159 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.9549 Y -2.8577 Z 0.4033 + Tot 3.4858 + Quadrupole Moments (Debye-Ang) + XX -39.5951 XY -3.9885 YY -43.8451 + XZ 1.1467 YZ 0.6619 ZZ -39.0448 + Octopole Moments (Debye-Ang^2) + XXX 1.6711 XXY -4.1311 XYY -6.1037 + YYY -2.9989 XXZ 0.8078 XYZ 1.2801 + YYZ -0.0454 XZZ 1.0515 YZZ 1.0529 + ZZZ -0.6183 + Hexadecapole Moments (Debye-Ang^3) + XXXX -522.5252 XXXY -0.4808 XXYY -157.5955 + XYYY -4.3333 YYYY -354.2898 XXXZ 9.4749 + XXYZ 1.7334 XYYZ 1.6360 YYYZ -0.8872 + XXZZ -107.0333 XYZZ 0.4894 YYZZ -74.8585 + XZZZ -2.9633 YZZZ 0.7921 ZZZZ -90.8078 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 3.6553203 1.6679118 5.7424386 -1.3929278 -5.7454829 -5.9257798 + 2 6.6856456 0.4939146 -5.3007275 2.5643936 5.3868585 -13.5804261 + 3 -1.1523759 3.8254589 -1.0490921 -5.0834125 0.9409010 3.6176091 + 7 8 9 10 11 12 + 1 2.1285996 0.3101140 -0.4989051 -0.1500157 0.8712069 2.2058325 + 2 0.9376054 0.8174396 2.0816158 0.0017881 -0.4877608 -0.4476435 + 3 0.3332636 -2.1025756 0.7466196 2.4828001 -2.0842147 0.7117416 + 13 14 15 16 17 + 1 -0.0502733 0.3007051 -0.7173617 -0.0862703 -2.3151124 + 2 -2.2169245 0.0370581 0.6551394 2.1169979 0.2550259 + 3 0.4328628 -2.4511607 2.1091754 -0.7323910 -0.5452096 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 3.6553203 1.6679118 5.7424386 -1.3929278 -5.7454829 -5.9257798 + 2 6.6856456 0.4939146 -5.3007275 2.5643936 5.3868585 -13.5804261 + 3 -1.1523759 3.8254589 -1.0490921 -5.0834125 0.9409010 3.6176091 + 7 8 9 10 11 12 + 1 2.1285996 0.3101140 -0.4989051 -0.1500157 0.8712069 2.2058325 + 2 0.9376054 0.8174396 2.0816158 0.0017881 -0.4877608 -0.4476435 + 3 0.3332636 -2.1025756 0.7466196 2.4828001 -2.0842147 0.7117416 + 13 14 15 16 17 + 1 -0.0502733 0.3007051 -0.7173617 -0.0862703 -2.3151124 + 2 -2.2169245 0.0370581 0.6551394 2.1169979 0.2550259 + 3 0.4328628 -2.4511607 2.1091754 -0.7323910 -0.5452096 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 -6.4904556 -6.3997297 -8.5879033 4.2650431 9.5574634 12.0344670 + 2 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-0.4687197 0.1846697 + 13 14 15 16 17 + 1 -0.2052096 0.1991553 0.0023101 0.1719191 -0.4885415 + 2 -0.4410053 0.0058897 0.0524580 0.4208300 -0.0553477 + 3 0.1102519 -0.4434669 0.4804153 -0.1708296 -0.1592909 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9010618 4.6421210 3.0186691 -2.9178656 -3.9270270 -5.9315726 + 2 2.5201023 1.4762777 -1.8459870 5.2191934 2.0594041 -14.2038558 + 3 0.0992483 1.9611720 -1.1468957 -4.5364168 0.4553074 4.6276475 + 7 8 9 10 11 12 + 1 3.8578165 -0.0808302 -1.7533379 -1.3320763 1.0858730 3.7954856 + 2 1.2419013 1.0537927 3.4042944 -0.3169541 -0.6005022 -0.5561634 + 3 0.5953726 -3.7218002 1.2000312 4.9280843 -3.7234183 1.2820348 + 13 14 15 16 17 + 1 -0.9631886 1.5325762 -0.5183044 0.7321157 -4.1415163 + 2 -3.9240109 -0.1678403 0.9763590 3.6705952 -0.0066065 + 3 0.7790938 -4.3493673 3.9170300 -1.1933666 -1.1737571 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 2.9010618 4.6421210 3.0186691 -2.9178656 -3.9270270 -5.9315726 + 2 2.5201023 1.4762777 -1.8459870 5.2191934 2.0594041 -14.2038558 + 3 0.0992483 1.9611720 -1.1468957 -4.5364168 0.4553074 4.6276475 + 7 8 9 10 11 12 + 1 3.8578165 -0.0808302 -1.7533379 -1.3320763 1.0858730 3.7954856 + 2 1.2419013 1.0537927 3.4042944 -0.3169541 -0.6005022 -0.5561634 + 3 0.5953726 -3.7218002 1.2000312 4.9280843 -3.7234183 1.2820348 + 13 14 15 16 17 + 1 -0.9631886 1.5325762 -0.5183044 0.7321157 -4.1415163 + 2 -3.9240109 -0.1678403 0.9763590 3.6705952 -0.0066065 + 3 0.7790938 -4.3493673 3.9170300 -1.1933666 -1.1737571 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0124313 -0.0248742 0.0400987 0.0058309 -0.0295441 0.0273718 + 2 0.0608010 -0.0136924 -0.0476514 -0.0930905 0.0479077 0.1220107 + 3 -0.0179951 0.0280230 0.0018960 0.0180369 0.0066358 -0.0615922 + 7 8 9 10 11 12 + 1 -0.0837457 0.0085793 0.0469680 0.0301217 -0.0124104 -0.0793725 + 2 -0.0171621 -0.0100604 -0.0651624 0.0066583 0.0027259 0.0030174 + 3 -0.0160430 0.0802200 -0.0299604 -0.0888818 0.0811248 -0.0319260 + 13 14 15 16 17 + 1 0.0348273 -0.0341391 0.0005002 -0.0284025 0.0857592 + 2 0.0774436 0.0008956 -0.0106237 -0.0732934 0.0092760 + 3 -0.0188510 0.0769401 -0.0843626 0.0289099 0.0278256 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001011 -0.0000465 0.0000022 0.0001451 0.0000993 -0.0000301 + 2 0.0000180 -0.0000926 0.0000523 -0.0000120 0.0000308 -0.0000279 + 3 -0.0000271 -0.0000368 0.0000098 -0.0000130 0.0001155 0.0000205 + 7 8 9 10 11 12 + 1 0.0000387 0.0000049 0.0000052 -0.0000107 -0.0000165 -0.0000168 + 2 -0.0000137 0.0000070 0.0000606 0.0000069 -0.0000145 -0.0000154 + 3 0.0000057 -0.0000012 0.0000186 0.0000186 0.0000048 -0.0000179 + 13 14 15 16 17 + 1 0.0000138 -0.0000032 0.0000614 0.0000054 -0.0001512 + 2 -0.0000264 0.0000287 0.0000056 -0.0000019 -0.0000056 + 3 0.0000030 -0.0000060 0.0000255 0.0000067 -0.0001266 + Max gradient component = 1.512E-04 + RMS gradient = 4.984E-05 + Gradient time: CPU 121.31 s wall 121.74 s +Dipole drv : +gprntSymmMtrx error report: + Final Hessian. + 1 2 3 4 5 6 + 1 0.5053272 -0.0372155 -0.0093399 -0.0745285 -0.0315399 0.0247299 + 2 -0.0372155 0.5084804 0.0257183 -0.0232815 -0.1992315 0.0510296 + 3 -0.0093399 0.0257183 0.5280934 0.0191631 0.0420572 -0.0994805 + 4 -0.0745285 -0.0232815 0.0191631 0.2197480 -0.0577398 -0.1740868 + 5 -0.0315399 -0.1992315 0.0420572 -0.0577398 0.4912973 -0.0307104 + 6 0.0247299 0.0510296 -0.0994805 -0.1740868 -0.0307104 0.5157805 + 7 0.0103291 -0.0087178 -0.0029659 -0.1004009 0.0685702 0.0389099 + 8 0.0181677 -0.0267000 -0.0087299 0.0574817 -0.1724579 -0.0386246 + 9 -0.0061004 0.0070818 0.0065139 0.0368073 -0.0367485 -0.0975748 + 10 -0.0027886 -0.0080531 0.0019673 0.0842660 0.0307677 0.0304932 + 11 -0.0084163 -0.0065867 0.0005821 0.0919829 0.0170037 0.0296532 + 12 0.0006793 -0.0009399 0.0013571 0.0025002 -0.0003005 -0.0107761 + 13 -0.0019798 0.0000288 -0.0008153 -0.0205974 0.0041382 -0.0020437 + 14 0.0002800 0.0005610 0.0001006 -0.0027312 -0.0000117 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-0.0000715 -0.0000518 -0.0000542 + 24 -0.0001567 -0.0000805 0.0000990 0.0003194 -0.0001561 -0.0002434 + 25 0.0001452 0.0000734 0.0002870 -0.0020038 -0.0007060 -0.0006663 + 26 -0.0002675 -0.0001354 0.0001360 -0.0003045 0.0006277 -0.0004438 + 27 -0.0000110 0.0000294 -0.0002679 -0.0006321 0.0001086 -0.0002120 + 28 -0.0002219 0.0000998 0.0005580 -0.0001590 0.0002060 0.0000330 + 29 0.0003134 0.0000665 -0.0001110 -0.0000805 0.0000511 0.0000450 + 30 -0.0004516 0.0002839 0.0002809 -0.0000491 -0.0000266 0.0000534 + 31 0.0000612 -0.0000538 -0.0001444 0.0000051 -0.0000260 0.0000066 + 32 -0.0000579 0.0000347 0.0000736 0.0000358 -0.0000327 0.0000221 + 33 -0.0001749 0.0001039 -0.0000079 0.0000222 -0.0000579 -0.0000121 + 34 0.0000213 -0.0000073 0.0000373 0.0000453 0.0001104 -0.0000033 + 35 0.0000036 0.0000213 -0.0000255 -0.0000172 -0.0000038 0.0000282 + 36 -0.0000330 0.0000234 -0.0000106 0.0000325 -0.0000672 -0.0000315 + 37 -0.0000016 0.0000060 -0.0000008 0.0000252 -0.0001298 0.0000359 + 38 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0.0002383 -0.0006926 -0.0001043 + 3 -0.0002691 -0.0003069 0.0002202 + 4 -0.0020240 0.0035754 0.0011387 + 5 0.0004712 -0.0008067 0.0001830 + 6 0.0002307 0.0008622 0.0003903 + 7 -0.0004086 0.0003591 0.0000343 + 8 -0.0002294 0.0003500 -0.0000682 + 9 -0.0003688 0.0002844 0.0003085 + 10 -0.0157018 0.0215082 0.0081208 + 11 0.0011206 -0.0035874 -0.0004459 + 12 -0.0050155 0.0094794 0.0023204 + 13 -0.2702561 -0.0273519 -0.0738416 + 14 -0.0311730 -0.0460806 -0.0095995 + 15 -0.0774638 -0.0081496 -0.0673397 + 16 0.0021306 -0.0012987 0.0001474 + 17 -0.0024950 0.0041196 0.0019333 + 18 0.0014678 -0.0025271 -0.0002455 + 19 0.0000116 -0.0001303 0.0000248 + 20 0.0000012 0.0003960 -0.0000249 + 21 0.0000534 -0.0000280 -0.0000168 + 22 0.0000503 0.0001123 -0.0001606 + 23 -0.0000145 0.0000412 0.0000378 + 24 0.0000867 -0.0001095 0.0000306 + 25 -0.0000211 -0.0000492 0.0000960 + 26 0.0001237 0.0004855 0.0000274 + 27 0.0000987 0.0003022 -0.0001704 + 28 0.0002722 -0.0002431 0.0002266 + 29 0.0000314 -0.0001034 -0.0001582 + 30 0.0001048 -0.0001991 0.0002395 + 31 0.0000066 -0.0000041 -0.0000410 + 32 0.0000108 -0.0000439 0.0000155 + 33 0.0000496 -0.0000718 -0.0000082 + 34 -0.0001359 0.0002466 0.0000677 + 35 0.0002036 -0.0001498 -0.0000511 + 36 0.0000748 -0.0000662 -0.0000251 + 37 0.0000143 -0.0000382 0.0000118 + 38 0.0000520 0.0000469 -0.0000153 + 39 0.0000178 -0.0000120 -0.0000349 + 40 0.0002946 -0.0009988 -0.0009135 + 41 0.0006376 0.0000014 0.0001061 + 42 0.0007652 -0.0010805 -0.0007629 + 43 0.0013798 -0.0017115 -0.0302056 + 44 0.0001792 -0.0009171 -0.0040341 + 45 0.0008459 -0.0003475 -0.0088599 + 46 -0.0090439 -0.0249003 0.0125272 + 47 -0.0005157 -0.0023706 0.0007215 + 48 -0.0032004 -0.0094849 0.0035432 + 49 0.2932247 0.0313599 0.0825274 + 50 0.0313599 0.0493342 0.0114890 + 51 0.0825274 0.0114890 0.0704282 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -1.2664523018 -1.4502076901 0.0960727095 + 2 C -0.8731960109 -0.0948931915 -0.4171871813 + 3 C -1.6656969170 1.0807328226 0.0708925799 + 4 C 0.9981708092 0.2935970459 0.3685585262 + 5 C 1.7917659567 -0.9253621783 -0.0785809242 + 6 O 1.2338207144 1.4136023329 -0.1129833740 + 7 H -2.3277475054 -1.6380327078 -0.1379497539 + 8 H -1.1686250366 -1.5028690074 1.1906017099 + 9 H -0.6796498912 -2.2583877397 -0.3521017566 + 10 H -0.5464944350 -0.0463732260 -1.4581821256 + 11 H -1.7885567657 1.0430870666 1.1627385205 + 12 H -2.6742107205 1.0649989626 -0.3733926340 + 13 H -1.1774453451 2.0229851429 -0.1965788836 + 14 H 0.5533061989 0.2246403409 1.3888185777 + 15 H 1.8047694231 -0.9901660300 -1.1730721289 + 16 H 1.3994746272 -1.8541066817 0.3496781446 + 17 H 2.8270645184 -0.7977956345 0.2647730616 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 247.4826421825 hartrees + There are 25 alpha and 24 beta electrons + old dipole drv. + 1 2 3 4 5 6 + 1 -0.0556720 0.0281541 -0.0143018 0.1338411 0.0172274 -0.1895085 + 2 -0.1205654 -0.0741143 -0.0059047 0.1739586 0.3316635 0.0221657 + 3 0.0145711 0.0284322 0.0466884 -0.0794266 -0.0144911 0.0809247 + 7 8 9 10 11 12 + 1 -0.0986127 -0.0268421 -0.0377475 0.8241114 0.0450090 -0.1021008 + 2 0.0411122 -0.0990659 0.0008771 -0.2463673 0.7137863 -0.0853978 + 3 0.0242284 -0.0097854 0.0567730 -0.0481638 -0.0539218 0.4661807 + 13 14 15 16 17 18 + 1 -0.1295166 0.1088464 0.0029414 -0.6791108 -0.2661305 0.1167664 + 2 0.2687382 -0.0921931 -0.0750428 -0.0781275 -0.8548857 0.1186043 + 3 0.0341496 -0.0577760 0.0280526 0.0194428 0.0669081 -0.4383449 + 19 20 21 22 23 24 + 1 -0.1200988 -0.0501491 -0.0287493 0.0899353 -0.0194752 0.0077639 + 2 -0.0532850 0.0247653 0.0126103 0.0233881 0.0408076 0.0341342 + 3 -0.0363943 -0.0008504 0.0762369 -0.0431958 -0.0373023 -0.1014618 + 25 26 27 28 29 30 + 1 0.0365758 0.0506872 0.0502172 -0.0098420 -0.0063804 0.0416406 + 2 0.0995673 -0.0534210 -0.0392265 -0.0255047 -0.0251857 -0.0180905 + 3 0.0475356 -0.0271967 0.0339912 0.0535815 -0.0026437 -0.0614927 + 31 32 33 34 35 36 + 1 0.0754577 0.0210168 0.0515815 -0.1353725 0.0343621 -0.0450531 + 2 0.0095671 0.0533222 -0.0083358 0.0219415 0.0629876 -0.0147658 + 3 -0.0143021 0.0469752 -0.1130174 -0.0650729 -0.0165649 0.0498527 + 37 38 39 40 41 42 + 1 0.0759228 0.0067349 0.0333420 -0.0545669 0.0574390 0.0901479 + 2 -0.0748215 -0.0244520 0.0219147 0.0350094 -0.0080358 0.0303887 + 3 0.0245406 0.0162525 0.0638158 0.1040748 0.0226539 -0.2009136 + 43 44 45 46 47 48 + 1 0.0817657 0.0145057 0.0201754 0.0552332 -0.0087506 0.0446213 + 2 -0.0045052 0.0397475 -0.0307342 -0.0860510 -0.0624798 0.0582604 + 3 -0.0418004 0.0172084 -0.0793347 0.0499358 0.0348388 0.0214363 + 49 50 51 + 1 -0.0918146 -0.0067925 -0.0430499 + 2 0.0170255 0.0288086 -0.0187019 + 3 -0.0450446 -0.0123407 0.0691755 + New transposed dipole drv. + 1 2 3 + 1 -0.0556720 -0.1205654 0.0145711 + 2 0.0281541 -0.0741143 0.0284322 + 3 -0.0143018 -0.0059047 0.0466884 + 4 0.1338411 0.1739586 -0.0794266 + 5 0.0172274 0.3316635 -0.0144911 + 6 -0.1895085 0.0221657 0.0809247 + 7 -0.0986127 0.0411122 0.0242284 + 8 -0.0268421 -0.0990659 -0.0097854 + 9 -0.0377475 0.0008771 0.0567730 + 10 0.8241114 -0.2463673 -0.0481638 + 11 0.0450090 0.7137863 -0.0539218 + 12 -0.1021008 -0.0853978 0.4661807 + 13 -0.1295166 0.2687382 0.0341496 + 14 0.1088464 -0.0921931 -0.0577760 + 15 0.0029414 -0.0750428 0.0280526 + 16 -0.6791108 -0.0781275 0.0194428 + 17 -0.2661305 -0.8548857 0.0669081 + 18 0.1167664 0.1186043 -0.4383449 + 19 -0.1200988 -0.0532850 -0.0363943 + 20 -0.0501491 0.0247653 -0.0008504 + 21 -0.0287493 0.0126103 0.0762369 + 22 0.0899353 0.0233881 -0.0431958 + 23 -0.0194752 0.0408076 -0.0373023 + 24 0.0077639 0.0341342 -0.1014618 + 25 0.0365758 0.0995673 0.0475356 + 26 0.0506872 -0.0534210 -0.0271967 + 27 0.0502172 -0.0392265 0.0339912 + 28 -0.0098420 -0.0255047 0.0535815 + 29 -0.0063804 -0.0251857 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9.597993255573773e-05 2.740066499905866e-05 -1.704445290008232e-04 + 10 2.266348981113832e-04 -1.581657924083056e-04 2.394719950200309e-04 + 11 -4.104238092177369e-05 1.545763324748857e-05 -8.156816104646447e-06 + 12 6.772868719574866e-05 -5.106554592752041e-05 -2.507233486532309e-05 + 13 1.182334089511149e-05 -1.533213474768371e-05 -3.486077677439086e-05 + 14 -9.134619312112918e-04 1.060677460973743e-04 -7.629334120337704e-04 + 15 -3.020559463564628e-02 -4.034128769899491e-03 -8.859874888126147e-03 + 16 1.252717648663713e-02 7.215038164719166e-04 3.543225401908686e-03 + 17 8.252737528465902e-02 1.148901871071438e-02 7.042818350462400e-02 + + + + + # Finishing finite difference calculation for IDERIV # + ###################################################### + ###################################################### + Requested basis set is non-standard + There are 138 shells and 314 basis functions + ********************************************************************** + ** ** + ** VIBRATIONAL ANALYSIS ** + ** -------------------- ** + ** ** + ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** + ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** + ** INFRARED INTENSITIES (KM/MOL) ** + ** ** + ********************************************************************** + + + Mode: 1 2 3 + Frequency: -390.50 55.53 139.89 + Force Cnst: 0.6455 0.0050 0.0135 + Red. Mass: 7.1843 2.7255 1.1718 + IR Active: YES YES YES + IR Intens: 14.151 2.662 0.494 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C 0.125 0.083 0.009 -0.060 0.021 0.157 -0.043 -0.003 -0.009 + C 0.450 0.136 0.191 0.019 -0.058 0.003 -0.004 -0.012 -0.009 + C 0.059 0.010 0.015 0.041 0.028 -0.171 0.036 -0.001 0.036 + C -0.441 -0.190 -0.153 0.006 -0.063 0.018 -0.012 -0.006 -0.027 + C -0.052 -0.022 -0.001 0.051 0.041 -0.187 0.055 0.022 0.040 + O -0.117 -0.026 -0.036 -0.053 0.020 0.180 -0.033 -0.006 -0.044 + H 0.143 0.330 -0.232 -0.053 0.031 0.119 -0.101 0.112 0.163 + H -0.074 -0.032 0.013 -0.126 0.159 0.169 0.134 -0.066 -0.027 + H 0.070 0.033 0.030 -0.069 -0.061 0.295 -0.196 -0.039 -0.143 + H 0.061 0.073 0.053 0.052 -0.202 0.006 -0.039 -0.009 -0.019 + H -0.029 0.057 0.004 0.131 0.245 -0.153 0.109 0.002 0.045 + H 0.123 -0.298 -0.100 0.005 -0.085 -0.085 0.006 0.002 0.105 + H -0.135 0.101 -0.002 0.002 -0.016 -0.388 0.025 -0.005 0.005 + H -0.017 -0.060 0.035 0.041 -0.232 0.022 -0.025 0.000 -0.031 + H 0.029 -0.089 0.000 0.119 0.276 -0.199 0.522 0.291 0.032 + H 0.107 -0.097 -0.008 0.042 -0.055 -0.405 -0.204 -0.044 -0.339 + H -0.106 0.196 0.064 0.028 -0.017 -0.096 -0.081 -0.157 0.526 + TransDip -0.112 0.036 -0.027 0.017 -0.014 -0.047 0.015 0.004 0.016 + + Mode: 4 5 6 + Frequency: 163.32 182.68 248.66 + Force Cnst: 0.0213 0.0222 0.0719 + Red. Mass: 1.3536 1.1280 1.9734 + IR Active: YES YES YES + IR Intens: 1.147 0.059 3.318 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C 0.092 0.006 0.045 0.055 0.001 -0.023 -0.049 -0.056 -0.022 + C 0.014 0.013 -0.008 -0.010 0.011 -0.046 0.001 -0.074 -0.037 + C -0.053 -0.015 -0.053 0.009 0.006 -0.005 0.208 0.043 0.006 + C -0.014 0.012 0.006 -0.018 0.006 0.010 -0.037 0.011 0.018 + C -0.087 -0.024 -0.030 -0.049 -0.021 0.024 0.004 0.039 0.025 + O 0.047 0.013 0.038 0.009 0.003 0.026 -0.136 0.021 0.005 + H -0.027 0.128 0.493 0.010 0.020 0.171 -0.131 0.083 0.240 + H 0.553 -0.092 0.002 0.260 -0.047 -0.042 0.221 -0.141 -0.049 + H -0.167 -0.013 -0.258 -0.032 0.013 -0.160 -0.242 -0.092 -0.216 + H 0.021 0.009 -0.006 -0.031 0.017 -0.051 0.007 -0.094 -0.036 + H -0.308 -0.131 -0.087 0.474 0.254 0.058 0.166 -0.007 0.000 + H 0.052 0.072 -0.294 -0.179 -0.267 0.433 0.222 0.306 -0.033 + H 0.040 -0.001 0.153 -0.251 0.018 -0.420 0.440 -0.052 0.095 + H -0.016 0.015 0.006 -0.050 0.003 -0.004 -0.053 -0.013 0.009 + H -0.076 0.026 -0.033 -0.109 -0.083 0.026 -0.232 -0.140 0.032 + H -0.161 -0.015 -0.081 -0.040 0.007 0.093 0.169 0.069 0.248 + H -0.083 -0.115 -0.008 -0.030 -0.013 -0.039 0.068 0.192 -0.228 + TransDip -0.031 -0.001 -0.014 0.001 -0.001 -0.008 0.058 -0.006 -0.001 + + Mode: 7 8 9 + Frequency: 263.06 300.75 338.24 + Force Cnst: 0.1139 0.0925 0.1780 + Red. Mass: 2.7925 1.7357 2.6410 + IR Active: YES YES YES + IR Intens: 3.639 0.636 14.925 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C 0.097 0.084 0.030 0.141 -0.023 0.041 -0.103 0.047 0.053 + C -0.135 0.097 -0.085 -0.064 -0.019 -0.089 0.001 -0.048 -0.132 + C -0.088 0.101 0.003 0.089 0.033 0.026 0.012 -0.123 0.052 + C -0.029 -0.141 -0.038 -0.074 0.013 -0.027 -0.120 0.009 -0.148 + C 0.201 -0.029 0.035 -0.119 -0.016 -0.005 0.037 0.046 0.023 + O -0.085 -0.111 0.024 -0.005 0.012 0.025 0.173 0.060 0.080 + H 0.086 -0.107 0.232 0.242 -0.351 -0.154 -0.146 0.171 0.148 + H 0.305 0.156 0.016 -0.064 0.193 0.069 -0.060 0.245 0.059 + H 0.158 0.156 -0.024 0.428 0.049 0.291 -0.235 -0.117 0.176 + H -0.214 0.105 -0.109 -0.139 -0.040 -0.114 -0.156 -0.094 -0.184 + H -0.107 0.019 -0.003 0.126 -0.057 0.027 0.090 -0.346 0.054 + H -0.080 0.203 -0.020 0.075 0.262 0.054 -0.019 -0.085 0.125 + H -0.030 0.096 0.085 0.247 -0.022 0.112 -0.041 -0.052 0.206 + H -0.131 -0.223 -0.087 -0.159 0.000 -0.065 -0.352 -0.034 -0.252 + H 0.196 -0.140 0.042 0.060 0.085 -0.008 0.053 -0.160 0.036 + H 0.441 -0.083 0.141 -0.253 -0.019 -0.145 0.168 0.060 0.179 + H 0.177 0.270 -0.006 -0.166 -0.141 0.185 0.016 0.275 -0.006 + TransDip 0.051 0.031 -0.010 -0.011 -0.017 -0.016 -0.112 -0.020 -0.049 + + Mode: 10 11 12 + Frequency: 397.43 489.57 831.49 + Force Cnst: 0.2437 0.3707 0.4321 + Red. Mass: 2.6185 2.6250 1.0608 + IR Active: YES YES YES + IR Intens: 13.205 7.657 4.464 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.012 -0.171 -0.021 0.000 -0.028 0.003 -0.027 -0.019 -0.014 + C -0.097 -0.037 0.168 0.002 0.004 0.057 -0.006 0.001 0.007 + C -0.021 0.125 -0.028 -0.018 0.028 -0.002 -0.023 0.016 -0.015 + C -0.114 -0.002 -0.084 0.093 0.012 -0.197 -0.011 -0.003 -0.031 + C 0.023 0.066 -0.003 0.045 -0.167 0.009 -0.026 0.005 -0.023 + O 0.161 0.002 0.019 -0.085 0.180 0.088 0.001 -0.008 0.002 + H 0.014 -0.235 -0.076 0.012 -0.019 -0.059 -0.027 -0.189 0.151 + H 0.021 -0.457 -0.041 -0.039 -0.109 0.002 0.087 0.135 -0.008 + H 0.078 0.017 -0.248 0.015 0.007 -0.042 0.063 -0.010 0.089 + H -0.167 -0.061 0.140 -0.084 -0.014 0.027 0.802 0.136 0.282 + H -0.080 0.430 -0.028 -0.081 0.099 -0.008 0.109 -0.098 0.003 + H 0.011 0.183 -0.101 0.012 0.000 -0.071 -0.091 0.132 0.147 + H 0.147 -0.019 -0.241 -0.003 0.010 -0.036 0.027 0.016 0.079 + H -0.192 0.025 -0.117 0.107 -0.175 -0.194 0.024 -0.049 -0.015 + H 0.105 0.054 -0.002 0.216 -0.622 0.039 0.136 -0.111 -0.013 + H 0.154 0.005 -0.016 -0.258 0.090 0.298 0.042 0.017 0.064 + H -0.018 0.253 0.047 0.010 -0.329 0.182 -0.082 0.152 0.100 + TransDip -0.115 -0.005 -0.015 0.029 -0.067 -0.050 0.054 -0.017 0.038 + + Mode: 13 14 15 + Frequency: 861.17 879.91 913.54 + Force Cnst: 0.5024 1.0269 0.9915 + Red. Mass: 1.1498 2.2510 2.0164 + IR Active: YES YES YES + IR Intens: 1.722 1.939 2.614 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C 0.002 0.009 -0.003 0.009 0.187 -0.031 -0.002 -0.079 0.010 + C -0.016 -0.003 -0.015 -0.108 -0.014 0.118 0.067 0.017 -0.033 + C 0.005 -0.017 -0.007 0.098 -0.165 0.003 -0.003 0.084 0.028 + C 0.016 -0.029 -0.001 0.044 -0.017 -0.046 0.103 -0.079 -0.057 + C -0.076 0.050 -0.039 -0.040 0.067 -0.004 -0.038 0.193 0.012 + O 0.015 -0.019 0.013 -0.016 -0.051 0.009 -0.015 -0.095 0.013 + H 0.000 0.031 -0.019 0.046 -0.005 -0.050 -0.015 -0.038 0.041 + H -0.002 -0.003 -0.006 0.072 0.038 -0.042 -0.027 0.008 0.020 + H -0.008 0.012 -0.023 0.179 0.409 -0.201 -0.069 -0.190 0.116 + H -0.225 -0.042 -0.087 0.091 0.094 0.198 -0.026 0.050 -0.065 + H 0.013 -0.010 -0.008 -0.097 0.130 -0.014 -0.132 0.039 0.012 + H 0.009 0.007 -0.020 0.188 -0.260 -0.215 0.031 -0.141 -0.050 + H 0.028 -0.030 -0.015 0.177 -0.284 -0.261 -0.216 0.203 0.064 + H 0.649 -0.043 0.282 -0.308 -0.171 -0.206 -0.221 -0.328 -0.211 + H 0.258 -0.217 -0.010 0.025 -0.038 0.005 -0.138 -0.056 0.031 + H 0.061 0.104 0.202 -0.103 0.144 0.099 -0.438 0.467 0.239 + H -0.205 0.376 0.259 -0.063 0.066 0.066 -0.018 -0.124 0.054 + TransDip 0.042 -0.001 0.005 0.019 -0.026 -0.031 0.048 0.001 -0.020 + + Mode: 16 17 18 + Frequency: 924.08 926.65 1017.70 + Force Cnst: 0.5831 0.6524 0.8347 + Red. Mass: 1.1590 1.2895 1.3679 + IR Active: YES YES YES + IR Intens: 1.851 0.632 4.636 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.010 -0.043 -0.073 0.107 0.021 -0.009 0.053 -0.024 0.027 + C 0.009 -0.007 -0.008 -0.004 -0.041 0.012 -0.008 -0.006 -0.026 + C 0.007 -0.015 0.071 -0.097 -0.030 0.003 0.040 0.045 0.033 + C -0.015 0.007 0.006 0.015 -0.010 -0.009 0.084 0.038 0.012 + C 0.005 -0.020 0.000 -0.002 0.024 -0.001 -0.094 -0.066 -0.018 + O 0.003 0.014 -0.001 -0.004 -0.018 0.002 -0.028 -0.001 -0.003 + H -0.065 -0.082 0.226 0.035 0.548 -0.153 0.027 0.246 -0.111 + H 0.101 0.467 -0.049 -0.194 0.035 0.016 -0.152 -0.124 0.039 + H -0.045 -0.264 0.289 -0.236 -0.249 0.044 -0.141 -0.148 -0.001 + H -0.076 0.401 -0.017 0.070 0.032 0.042 0.083 0.011 0.006 + H -0.223 0.396 0.050 0.130 0.181 0.037 -0.172 0.044 0.008 + H 0.127 -0.098 -0.214 -0.144 0.449 0.120 0.090 -0.228 -0.096 + H 0.070 -0.131 -0.235 0.314 -0.261 -0.093 -0.199 0.157 0.003 + H 0.058 0.049 0.041 -0.070 -0.057 -0.049 -0.370 -0.050 -0.197 + H 0.006 0.009 -0.002 -0.011 -0.020 0.002 0.227 0.047 -0.018 + H 0.045 -0.050 -0.028 -0.058 0.064 0.035 0.332 -0.237 -0.022 + H 0.005 0.008 -0.005 -0.002 -0.010 0.008 -0.184 0.444 0.099 + TransDip -0.032 0.029 0.000 0.016 -0.019 -0.006 0.048 -0.049 0.005 + + Mode: 19 20 21 + Frequency: 1096.61 1133.38 1140.77 + Force Cnst: 1.4193 1.2648 1.4637 + Red. Mass: 2.0032 1.6711 1.9089 + IR Active: YES YES YES + IR Intens: 23.919 24.766 0.412 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.051 0.002 -0.020 0.073 -0.002 0.022 -0.019 -0.096 0.109 + C 0.073 0.021 0.035 -0.139 -0.027 -0.038 -0.031 0.207 -0.036 + C -0.052 -0.025 -0.029 0.067 0.031 0.025 0.040 -0.100 -0.059 + C 0.135 -0.095 -0.130 -0.043 -0.053 -0.108 0.002 -0.004 0.005 + C -0.100 -0.006 0.137 0.018 0.016 0.094 0.005 0.000 0.000 + O -0.020 0.041 0.018 0.009 0.019 0.020 -0.002 0.000 -0.004 + H -0.030 -0.210 0.093 0.042 0.279 -0.119 0.009 -0.037 -0.073 + H 0.121 0.074 -0.029 -0.162 -0.037 0.034 -0.144 -0.381 0.103 + H 0.097 0.074 0.034 -0.142 -0.107 -0.058 -0.106 -0.100 -0.007 + H -0.169 -0.014 -0.051 0.339 0.048 0.126 -0.045 0.768 -0.017 + H 0.152 -0.012 -0.004 -0.158 -0.050 -0.008 0.176 -0.150 -0.051 + H -0.096 0.220 0.086 0.109 -0.287 -0.092 0.028 0.012 -0.032 + H 0.145 -0.106 0.028 -0.165 0.126 -0.030 0.163 -0.168 -0.087 + H 0.131 -0.090 -0.142 0.490 0.032 0.133 -0.016 -0.026 -0.005 + H -0.218 0.581 0.096 -0.255 0.277 0.068 -0.006 -0.009 0.001 + H 0.172 -0.240 -0.169 -0.071 -0.050 -0.138 -0.011 0.007 -0.002 + H -0.050 0.303 -0.133 0.107 -0.093 -0.157 0.004 -0.003 0.003 + TransDip 0.141 -0.065 -0.020 -0.146 -0.057 -0.028 -0.001 0.018 -0.010 + + Mode: 22 23 24 + Frequency: 1178.83 1340.25 1350.11 + Force Cnst: 1.4789 1.3124 1.3529 + Red. Mass: 1.8062 1.2401 1.2598 + IR Active: YES YES YES + IR Intens: 2.024 7.304 2.606 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C 0.054 -0.035 -0.101 -0.015 0.001 0.029 -0.026 -0.019 0.039 + C -0.082 0.029 0.173 0.020 -0.079 0.004 0.014 -0.108 0.002 + C 0.058 0.019 -0.129 0.016 0.002 -0.029 0.022 0.001 -0.038 + C 0.007 0.007 0.005 0.025 -0.010 -0.046 -0.014 0.007 0.023 + C 0.001 -0.002 -0.008 0.032 -0.026 -0.034 -0.036 0.036 0.028 + O -0.001 -0.005 0.000 -0.023 -0.045 0.048 0.015 0.027 -0.028 + H -0.048 0.185 0.174 0.017 0.082 -0.155 -0.003 0.211 -0.199 + H -0.034 0.399 -0.061 0.105 0.075 0.015 0.163 0.165 0.022 + H -0.063 -0.277 0.209 0.055 0.126 -0.105 0.156 0.230 -0.154 + H -0.312 0.071 0.110 -0.064 0.368 -0.004 -0.089 0.473 -0.005 + H 0.203 -0.502 -0.118 -0.097 0.060 -0.032 -0.128 0.081 -0.043 + H -0.075 -0.164 0.184 -0.068 0.105 0.148 -0.088 0.137 0.189 + H -0.049 0.163 0.217 -0.123 0.113 0.103 -0.161 0.148 0.141 + H -0.076 0.000 -0.028 -0.051 0.741 -0.032 0.042 -0.458 0.018 + H 0.012 -0.012 -0.005 -0.122 0.096 -0.037 0.125 -0.120 0.035 + H 0.008 0.005 0.014 -0.148 0.117 0.097 0.181 -0.119 -0.093 + H -0.008 0.001 0.020 -0.056 0.164 0.139 0.047 -0.196 -0.114 + TransDip -0.041 -0.006 0.019 0.071 0.048 -0.014 -0.026 -0.044 -0.010 + + Mode: 25 26 27 + Frequency: 1375.28 1392.91 1398.28 + Force Cnst: 1.4423 1.4394 1.7496 + Red. Mass: 1.2943 1.2592 1.5188 + IR Active: YES YES YES + IR Intens: 23.418 8.552 23.369 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.001 -0.006 -0.005 0.031 0.053 -0.035 0.037 0.136 -0.014 + C 0.001 0.024 0.000 -0.008 0.024 0.014 0.027 -0.131 0.000 + C -0.007 0.001 0.008 0.076 -0.100 -0.031 -0.040 0.081 -0.016 + C 0.031 -0.018 -0.043 -0.006 0.005 -0.006 -0.004 -0.002 0.004 + C -0.076 0.106 0.035 -0.001 0.006 0.010 -0.004 0.009 0.009 + O -0.018 -0.037 0.035 0.000 -0.003 0.002 0.004 0.006 -0.003 + H -0.008 0.013 0.010 0.010 -0.236 0.243 0.090 -0.452 0.132 + H 0.012 -0.022 -0.007 -0.222 -0.229 -0.019 -0.196 -0.375 -0.013 + H 0.006 -0.026 0.042 -0.147 -0.168 0.125 -0.309 -0.182 0.080 + H 0.010 -0.079 -0.002 -0.023 -0.067 0.012 -0.092 0.422 -0.013 + H 0.040 -0.032 0.010 -0.272 0.305 -0.051 0.025 -0.126 -0.012 + H 0.019 -0.025 -0.045 -0.058 0.466 0.219 -0.070 -0.299 0.087 + H 0.033 -0.032 -0.038 -0.436 0.206 0.099 0.270 -0.052 0.093 + H -0.002 0.485 -0.037 0.028 -0.017 0.006 0.015 -0.038 0.007 + H 0.360 -0.375 0.059 0.020 -0.042 0.011 0.012 -0.084 0.014 + H 0.340 -0.193 -0.220 -0.007 -0.020 -0.054 -0.003 -0.035 -0.085 + H 0.100 -0.400 -0.272 0.018 -0.005 -0.046 0.009 0.013 -0.033 + TransDip 0.130 -0.056 -0.062 -0.055 0.054 0.054 -0.008 -0.152 0.028 + + Mode: 28 29 30 + Frequency: 1450.25 1452.89 1454.06 + Force Cnst: 1.3047 1.3219 1.3185 + Red. Mass: 1.0529 1.0629 1.0584 + IR Active: YES YES YES + IR Intens: 3.411 16.740 1.546 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C 0.019 -0.007 -0.012 -0.019 0.017 -0.023 -0.002 -0.011 0.017 + C 0.006 -0.033 -0.007 -0.005 0.000 -0.011 0.002 0.039 -0.005 + C -0.021 0.000 0.005 0.021 0.018 0.004 0.021 0.002 -0.020 + C -0.014 0.000 -0.004 -0.002 -0.029 -0.002 -0.011 0.005 0.006 + C -0.026 -0.026 -0.016 -0.014 0.008 -0.036 -0.017 -0.034 0.011 + O 0.001 -0.002 0.003 0.004 0.019 -0.004 0.000 -0.006 0.001 + H -0.080 0.067 0.347 -0.049 0.166 0.034 0.051 -0.096 -0.158 + H -0.363 -0.025 0.029 0.157 -0.302 -0.046 0.087 0.129 0.009 + H 0.147 0.156 -0.111 0.185 -0.038 0.342 -0.136 -0.055 -0.091 + H -0.015 0.128 -0.007 0.016 -0.009 -0.006 0.012 -0.118 -0.010 + H 0.263 0.050 0.035 -0.316 -0.144 -0.039 -0.366 0.062 -0.051 + H 0.085 0.032 -0.223 -0.093 -0.023 0.242 -0.148 -0.165 0.362 + H -0.094 0.068 0.093 0.093 -0.083 -0.190 0.239 -0.103 0.033 + H 0.013 0.033 0.011 0.001 0.022 -0.006 0.003 0.009 0.016 + H 0.318 0.365 -0.034 -0.094 0.236 -0.038 0.427 0.199 -0.005 + H 0.074 0.136 0.414 0.333 0.020 0.330 -0.199 0.138 0.184 + H 0.064 -0.176 -0.192 -0.058 -0.320 0.244 0.116 0.078 -0.410 + TransDip 0.038 0.041 0.018 0.027 -0.075 0.104 0.016 0.023 -0.028 + + Mode: 31 32 33 + Frequency: 1460.52 1472.34 1476.09 + Force Cnst: 1.3650 1.3504 1.3568 + Red. Mass: 1.0861 1.0573 1.0570 + IR Active: YES YES YES + IR Intens: 17.590 4.187 13.081 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.022 0.038 -0.010 0.006 -0.026 -0.017 -0.023 0.001 -0.029 + C -0.003 -0.033 0.020 0.026 -0.012 -0.013 -0.014 0.004 -0.015 + C 0.000 0.012 0.031 0.011 0.033 0.022 -0.011 -0.015 -0.028 + C -0.010 0.030 -0.005 0.006 0.008 0.003 -0.003 0.023 -0.006 + C -0.002 -0.026 0.016 0.011 -0.002 0.021 0.010 -0.010 0.019 + O -0.002 -0.018 0.005 -0.002 -0.006 0.002 -0.003 -0.016 0.006 + H 0.036 0.031 -0.220 -0.120 0.179 0.382 -0.095 0.303 0.111 + H 0.358 -0.205 -0.054 -0.329 -0.044 0.023 0.128 -0.328 -0.048 + H 0.003 -0.134 0.314 0.288 0.216 -0.051 0.339 0.034 0.391 + H -0.029 0.091 0.022 -0.025 0.057 -0.031 0.015 -0.005 -0.008 + H 0.149 -0.308 0.022 -0.276 -0.312 -0.026 0.098 0.343 0.005 + H 0.103 0.269 -0.229 -0.064 0.073 0.166 -0.016 -0.233 0.013 + H -0.265 0.048 -0.324 0.038 -0.102 -0.375 0.146 0.035 0.414 + H 0.020 -0.043 0.015 -0.004 0.008 -0.002 0.027 -0.009 0.008 + H 0.240 0.072 0.007 0.006 -0.171 0.024 0.044 -0.081 0.018 + H -0.200 0.070 0.021 -0.217 -0.020 -0.239 -0.189 0.003 -0.149 + H 0.078 0.129 -0.280 0.020 0.215 -0.107 0.032 0.164 -0.128 + TransDip 0.031 0.060 -0.116 -0.064 0.015 -0.003 0.070 0.067 0.063 + + Mode: 34 35 36 + Frequency: 1570.63 2880.44 2951.15 + Force Cnst: 7.7416 5.2819 5.3551 + Red. Mass: 5.3264 1.0805 1.0436 + IR Active: YES YES YES + IR Intens: 77.410 73.893 13.449 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.007 -0.012 0.005 -0.001 0.000 0.001 -0.046 -0.030 0.014 + C 0.072 0.026 0.015 0.000 0.000 0.000 -0.001 0.000 -0.001 + C -0.011 0.008 -0.004 0.000 0.000 0.001 0.007 -0.003 0.000 + C -0.030 0.458 -0.202 0.034 -0.002 -0.073 0.000 0.000 0.001 + C 0.021 -0.039 0.019 -0.001 -0.001 0.003 0.000 0.000 0.000 + O -0.050 -0.284 0.118 0.000 0.004 -0.002 0.000 0.000 0.000 + H -0.001 -0.080 0.015 0.007 0.001 0.004 0.780 0.130 0.182 + H -0.049 0.061 0.012 -0.003 -0.003 -0.008 -0.058 0.016 -0.475 + H -0.037 0.013 -0.080 0.002 -0.002 0.000 -0.172 0.212 0.123 + H -0.084 -0.019 -0.045 0.005 0.001 -0.013 -0.001 -0.003 0.005 + H -0.077 -0.031 -0.012 -0.001 0.002 -0.010 -0.004 -0.004 0.062 + H -0.053 -0.035 0.097 0.005 0.000 0.005 -0.104 -0.004 -0.048 + H 0.119 -0.064 -0.034 0.000 -0.001 0.000 0.022 0.037 -0.011 + H 0.362 -0.420 -0.006 -0.407 -0.047 0.907 0.003 0.001 -0.008 + H -0.215 0.205 -0.003 -0.001 -0.002 -0.015 0.000 0.000 0.004 + H 0.291 -0.156 0.028 0.023 0.032 -0.021 0.000 0.001 0.001 + H 0.009 -0.218 0.139 -0.018 -0.006 -0.006 0.000 0.001 0.000 + TransDip 0.039 0.274 -0.054 0.128 0.001 -0.244 -0.081 -0.082 0.024 + + Mode: 37 38 39 + Frequency: 2961.32 2986.03 3006.24 + Force Cnst: 5.3839 5.4398 5.8242 + Red. Mass: 1.0420 1.0355 1.0938 + IR Active: YES YES YES + IR Intens: 23.941 7.144 11.671 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.006 -0.004 0.003 0.001 -0.001 0.000 -0.056 0.009 -0.068 + C -0.001 -0.001 -0.001 0.000 0.000 0.000 -0.002 -0.001 0.002 + C -0.051 0.021 0.006 0.001 0.000 0.000 0.000 0.000 0.001 + C 0.000 0.000 0.001 0.002 -0.001 -0.002 0.000 0.000 0.000 + C -0.001 0.001 0.000 -0.037 0.031 0.013 0.000 0.000 0.001 + O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + H 0.104 0.019 0.024 -0.004 -0.002 -0.001 0.518 0.092 0.101 + H -0.008 0.004 -0.071 0.000 0.000 0.000 0.061 -0.036 0.811 + H -0.024 0.032 0.018 -0.007 0.011 0.007 0.096 -0.148 -0.098 + H -0.001 0.002 0.004 0.000 0.000 -0.002 0.008 0.000 -0.034 + H 0.040 0.019 -0.485 0.000 0.000 0.005 0.000 0.002 -0.010 + H 0.725 0.014 0.328 -0.014 0.000 -0.006 0.001 -0.001 0.000 + H -0.155 -0.277 0.081 0.002 0.004 -0.001 -0.003 -0.005 0.003 + H 0.004 0.001 -0.010 -0.011 0.002 0.021 0.002 0.001 0.002 + H 0.000 -0.001 -0.009 -0.004 -0.027 -0.553 0.000 -0.001 -0.010 + H -0.004 -0.009 0.004 -0.188 -0.414 0.193 0.003 0.004 -0.003 + H 0.009 0.002 0.003 0.626 0.088 0.213 0.004 0.000 0.002 + TransDip -0.153 0.023 0.026 -0.060 0.061 0.000 -0.063 0.030 -0.085 + + Mode: 40 41 42 + Frequency: 3020.03 3055.81 3068.30 + Force Cnst: 5.8835 6.0494 6.0888 + Red. Mass: 1.0949 1.0995 1.0977 + IR Active: YES YES YES + IR Intens: 12.953 7.762 11.148 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.001 0.000 0.000 -0.005 0.005 0.005 0.046 -0.050 -0.050 + C -0.003 0.000 0.005 0.000 0.000 -0.001 -0.004 0.000 0.013 + C -0.040 -0.013 -0.078 0.000 0.000 -0.001 0.005 0.006 -0.003 + C 0.000 0.000 0.000 -0.002 0.000 -0.001 0.001 0.000 -0.002 + C 0.000 0.000 0.000 -0.066 -0.036 -0.051 0.002 0.010 -0.025 + O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + H 0.010 0.002 0.001 0.012 0.004 0.004 -0.121 -0.033 -0.042 + H 0.000 -0.003 0.002 -0.004 0.002 -0.030 0.038 -0.020 0.289 + H 0.000 0.000 0.002 0.052 -0.069 -0.040 -0.476 0.642 0.358 + H 0.018 0.004 -0.063 -0.003 -0.001 0.014 0.053 0.006 -0.168 + H -0.099 -0.033 0.794 -0.001 0.000 0.005 -0.002 0.001 0.021 + H 0.511 0.008 0.211 0.003 0.000 0.001 -0.019 0.001 -0.009 + H 0.078 0.172 -0.069 -0.003 -0.005 0.001 -0.038 -0.073 0.022 + H 0.001 -0.001 0.005 -0.004 0.000 0.005 -0.007 0.000 0.014 + H 0.000 0.000 -0.002 -0.019 0.025 0.550 -0.002 0.014 0.230 + H -0.002 -0.005 0.002 0.128 0.322 -0.160 -0.062 -0.143 0.063 + H 0.000 0.000 0.000 0.690 0.083 0.222 0.044 0.009 0.008 + TransDip -0.037 -0.012 -0.109 -0.065 -0.045 -0.042 0.045 -0.060 -0.076 + + Mode: 43 44 45 + Frequency: 3078.20 3082.15 3107.48 + Force Cnst: 6.1338 6.1723 6.1998 + Red. Mass: 1.0987 1.1028 1.0897 + IR Active: YES YES YES + IR Intens: 2.480 14.525 15.860 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C 0.004 -0.005 -0.006 0.014 -0.015 -0.014 0.006 -0.010 -0.011 + C 0.003 0.000 -0.011 -0.001 0.000 0.003 0.028 0.004 -0.079 + C -0.047 -0.065 0.039 -0.003 -0.003 0.002 0.004 0.010 -0.011 + C 0.000 -0.001 0.000 -0.002 0.000 0.004 0.000 0.000 -0.001 + C 0.001 0.003 -0.006 -0.028 -0.050 0.068 0.000 0.000 0.000 + O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + H -0.009 -0.002 -0.003 -0.040 -0.009 -0.013 -0.008 -0.003 -0.005 + H 0.004 -0.001 0.037 0.012 -0.006 0.075 0.008 -0.007 0.082 + H -0.047 0.065 0.035 -0.144 0.191 0.107 -0.077 0.111 0.058 + H -0.041 -0.008 0.130 0.010 0.001 -0.035 -0.305 -0.043 0.918 + H 0.026 0.004 -0.319 0.002 0.000 -0.018 -0.012 0.000 0.102 + H 0.140 -0.008 0.075 0.009 0.000 0.005 0.008 0.000 0.001 + H 0.404 0.785 -0.225 0.021 0.043 -0.012 -0.052 -0.111 0.029 + H -0.001 0.000 0.002 0.017 0.000 -0.035 -0.004 0.000 0.015 + H 0.000 0.004 0.056 -0.002 -0.041 -0.570 -0.002 0.001 0.002 + H -0.020 -0.046 0.021 0.279 0.644 -0.290 0.000 -0.001 0.000 + H 0.005 0.002 0.000 0.067 -0.001 0.040 0.001 0.000 0.001 + TransDip 0.011 -0.047 0.014 -0.017 -0.096 0.074 0.066 -0.010 -0.108 + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + This Molecule has 1 Imaginary Frequencies + Zero point vibrational energy: 91.312 kcal/mol + + Atom 1 Element C Has Mass 12.00000 + Atom 2 Element C Has Mass 12.00000 + Atom 3 Element C Has Mass 12.00000 + Atom 4 Element C Has Mass 12.00000 + Atom 5 Element C Has Mass 12.00000 + Atom 6 Element O Has Mass 15.99491 + Atom 7 Element H Has Mass 1.00783 + Atom 8 Element H Has Mass 1.00783 + Atom 9 Element H Has Mass 1.00783 + Atom 10 Element H Has Mass 1.00783 + Atom 11 Element H Has Mass 1.00783 + Atom 12 Element H Has Mass 1.00783 + Atom 13 Element H Has Mass 1.00783 + Atom 14 Element H Has Mass 1.00783 + Atom 15 Element H Has Mass 1.00783 + Atom 16 Element H Has Mass 1.00783 + Atom 17 Element H Has Mass 1.00783 + Molecular Mass: 87.081040 amu + Principal axes and moments of inertia in amu*Bohr^2: + 1 2 3 + Eigenvalues -- 415.55105 653.30006 976.44985 + X 0.99557 -0.09375 -0.00664 + Y 0.09378 0.99559 0.00366 + Z 0.00626 -0.00427 0.99997 + Rotational Symmetry Number is 1 + The Molecule is an Asymmetric Top + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.889 kcal/mol + Vibrational Enthalpy: 94.782 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 39.306 cal/mol.K + Rotational Entropy: 27.074 cal/mol.K + Vibrational Entropy: 21.277 cal/mol.K + + Total Enthalpy: 97.152 kcal/mol + Total Entropy: 87.657 cal/mol.K +Archival summary: +1\1\node11\FREQ\ProcedureUnspecified\BasisUnspecified\1511(2)\edames\SatJul1910:52:332014SatJul1910:52:332014\0\\#,FREQ,ProcedureUnspecified,BasisUnspecified,\\0,2\O\C,1,1.2417\H,2,1.11516,1,119.097\C,2,1.52171,1,120.638,3,153.901,0\H,4,1.09538,2,112.181,1,173.729,0\H,4,1.09649,2,110.294,1,50.5476,0\H,4,1.09818,2,107.862,1,-67.0934,0\C,2,2.06648,1,101.185,3,-94.6384,0\H,8,1.09213,2,94.7714,1,-60.4171,0\C,8,1.49946,2,101.974,1,57.1261,0\H,10,1.09443,8,111.08,2,-53.1391,0\H,10,1.09938,8,110.823,2,67.9176,0\H,10,1.10215,8,109.951,2,-173.607,0\C,8,1.50165,2,106.073,1,-179.624,0\H,14,1.09469,8,112.707,2,70.3665,0\H,14,1.10015,8,111.098,2,-52.199,0\H,14,1.1029,8,109.462,2,-169.866,0\\\@ + + Total job time: 110772.08s(wall), 109973.37s(cpu) + Sat Jul 19 10:52:33 2014 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +cleanup process ... done +remove work dirs /scratch/edames/qchem27044.0 -- /scratch/edames/qchem27044.7 +rm -rf /scratch/edames/qchem27044.0 +rm -rf /scratch/edames/qchem27044.1 +rm -rf /scratch/edames/qchem27044.2 +rm -rf /scratch/edames/qchem27044.3 +rm -rf /scratch/edames/qchem27044.4 +rm -rf /scratch/edames/qchem27044.5 +rm -rf /scratch/edames/qchem27044.6 +rm -rf /scratch/edames/qchem27044.7 +rm -rf /scratch/edames/qchem27044 diff --git a/examples/cantherm/reactions/23dimethylpropoxy/dimetpropoxy_betasci.py b/examples/cantherm/reactions/23dimethylpropoxy/dimetpropoxy_betasci.py new file mode 100644 index 0000000000..8b21fb458a --- /dev/null +++ b/examples/cantherm/reactions/23dimethylpropoxy/dimetpropoxy_betasci.py @@ -0,0 +1,37 @@ +#!/usr/bin/env python +# encoding: utf-8 + +atoms = { + 'C': 5, + 'H': 11, + 'O': 1 +} + +bonds = {} +linear = False + +externalSymmetry = 1 + +spinMultiplicity = 2 + +opticalIsomers = 1 + +energy = { + 'M08SO': QchemLog('dimetpropoxy_betasci.out'), +} + +geometry = QchemLog('dimetpropoxy_betasci.out') +frequencies = QchemLog('dimetpropoxy_betasci.out') + +frequencyScaleFactor = 0.983 + +"""pivot are the two atoms that are attached to the rotor +top contains the atoms that are being rotated including one of the atoms from pivots +symmetry is the symmetry number of the scan +fit is fit of the scan data. It defaults to 'best', but can also be assigned as 'cosine' or 'fourier' +rotors = [ + HinderedRotor(scanLog=QchemLog('c5h11o1scan2.out'), pivots=[1,3], top=[3,4,5,6], symmetry=3, fit='best'), + HinderedRotor(scanLog=QchemLog('c5h11o1scan3.out'), pivots=[1,7], top=[7,8,9,10], symmetry=3, fit='best'), +] + +""" \ No newline at end of file diff --git a/examples/cantherm/reactions/CH3OH+HCO/ch3oh.out b/examples/cantherm/reactions/CH3OH+HCO/ch3oh.out new file mode 100644 index 0000000000..8ce6f6b734 --- /dev/null +++ b/examples/cantherm/reactions/CH3OH+HCO/ch3oh.out @@ -0,0 +1,5868 @@ + +Running Job 1 of 2 ch3oh.in +qchem ch3oh.in_13869.0 /scratch/edames/qchem13869/ 4 +/opt/qchem/bin/mpi/mpirun_qchem -machinefile /tmp/317678.1.normal3/hostfile -np 4 /opt/qchem/exe/qcprog.exe ch3oh.in_13869.0 /scratch/edames/qchem13869/ + +Process 0 of 4 is on node71.cluster - thread support 0 +Process 3 of 4 is on node71.cluster - thread support 0 +Process 1 of 4 is on node71.cluster - thread support 0 +Process 2 of 4 is on node71.cluster - thread support 0 +initial socket setup ...start +initial socket setup ...done +now start server 0 ... +set process cleaner +set process cleaner +set process cleaner + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014). + + Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, + T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, + M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, + P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, + G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, + K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, + S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, + R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, + L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, + Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, + Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, + C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, + C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, + S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, + N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, + J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, + D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, + S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, + A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, + M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, + S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, + B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, + W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, + H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, + J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, + C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, + V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, + J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, + G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, + A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, + D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, + N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang + + Q-Chem 4.2.0 for Intel X86 Linux + + Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jun 23 15:08:47 2014 + +Host: +0 + + Scratch files written to /scratch/edames/qchem13869.0// + May2514 8580_ilyak 4150 + Parallel job on 4 processors +Processing $rem in /opt/qchem/config/preferences. + MEM_TOTAL 2000 +Warning: disabling incdft. + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/forms1/BasisType.C, line 1209: + + Setting pure/cartesian flag to 2111 for general basis + + +Finally everything over in PARseQInput + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$rem +XC_GRID 000075000434 +JOBTYPE opt +EXCHANGE M08SO +SCF_ALGORITHM DIIS_GDM +BASIS gen +GUI=2 +UNRESTRICTED TRUE +CORRELATION NONE +$end + +$comment +c5h11o-2 +$end + +$molecule +0 1 +H 8.44463 1.63442 1.00769 +H 6.37079 0.83821 1.55314 +H 6.37079 1.72344 0.04668 +C 6.72745 0.84595 0.54437 +O 8.12130 0.84595 0.54437 +H 6.37079 -0.02381 0.03328 +$end + +$basis +H 0 +S 3 1.00 +3.386500000000E+01 2.549380000000E-02 +5.094790000000E+00 1.903730000000E-01 +1.158790000000E+00 8.521610000000E-01 +S 1 1.00 +3.258400000000E-01 1.000000000000E+00 +S 1 1.00 +1.027410000000E-01 1.000000000000E+00 +S 1 1.00 +3.600000000000E-02 1.000000000000E+00 +P 1 1.00 +1.500000000000E+00 1.000000000000E+00 +P 1 1.00 +3.750000000000E-01 1.000000000000E+00 +**** +C 0 +S 6 1.00 +4.563240000000E+03 1.966650000000E-03 +6.820240000000E+02 1.523060000000E-02 +1.549730000000E+02 7.612690000000E-02 +4.445530000000E+01 2.608010000000E-01 +1.302900000000E+01 6.164620000000E-01 +1.827730000000E+00 2.210060000000E-01 +S 3 1.00 +2.096420000000E+01 1.146600000000E-01 +4.803310000000E+00 9.199990000000E-01 +1.459330000000E+00 -3.030680000000E-03 +S 1 1.00 +4.834560000000E-01 1.000000000000E+00 +S 1 1.00 +1.455850000000E-01 1.000000000000E+00 +S 1 1.00 +4.380000000000E-02 1.000000000000E+00 +P 3 1.00 +2.096420000000E+01 4.024870000000E-02 +4.803310000000E+00 2.375940000000E-01 +1.459330000000E+00 8.158540000000E-01 +P 1 1.00 +4.834560000000E-01 1.000000000000E+00 +P 1 1.00 +1.455850000000E-01 1.000000000000E+00 +P 1 1.00 +4.380000000000E-02 1.000000000000E+00 +D 1 1.00 +1.252000000000E+00 1.000000000000E+00 +D 1 1.00 +3.130000000000E-01 1.000000000000E+00 +F 1 1.00 +8.000000000000E-01 1.000000000000E+00 +**** +O 0 +S 6 1.00 +8.588500000000E+03 1.895150000000E-03 +1.297230000000E+03 1.438590000000E-02 +2.992960000000E+02 7.073200000000E-02 +8.737710000000E+01 2.400010000000E-01 +2.567890000000E+01 5.947970000000E-01 +3.740040000000E+00 2.808020000000E-01 +S 3 1.00 +4.211750000000E+01 1.138890000000E-01 +9.628370000000E+00 9.208110000000E-01 +2.853320000000E+00 -3.274470000000E-03 +S 1 1.00 +9.056610000000E-01 1.000000000000E+00 +S 1 1.00 +2.556110000000E-01 1.000000000000E+00 +S 1 1.00 +8.450000000000E-02 1.000000000000E+00 +P 3 1.00 +4.211750000000E+01 3.651140000000E-02 +9.628370000000E+00 2.371530000000E-01 +2.853320000000E+00 8.197020000000E-01 +P 1 1.00 +9.056610000000E-01 1.000000000000E+00 +P 1 1.00 +2.556110000000E-01 1.000000000000E+00 +P 1 1.00 +8.450000000000E-02 1.000000000000E+00 +D 1 1.00 +2.584000000000E+00 1.000000000000E+00 +D 1 1.00 +6.460000000000E-01 1.000000000000E+00 +F 1 1.00 +1.400000000000E+00 1.000000000000E+00 +**** +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1488871064 0.7438722966 0.0000029111 + 2 H -0.9571360184 0.5603433129 0.8736516519 + 3 H -0.9571361108 0.5603552267 -0.8736473735 + 4 C -0.6570955334 0.0203502027 0.0000005062 + 5 O 0.7285854059 -0.1303354205 -0.0000005945 + 6 H -1.1207250239 -0.9439886884 -0.0000054703 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 40.9660841027 hartrees + There are 9 alpha and 9 beta electrons + Requested basis set is non-standard + There are 48 shells and 108 basis functions + +Total QAlloc Memory Limit 2000 MB +Mega-Array Size 61 MB +MEM_STATIC part 62 MB + A cutoff of 1.0D-12 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.42E-04 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000004 hartrees + Guess MOs from core Hamiltonian diagonalization + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -90.3511774196 1.79E-01 + 2 -91.0901914002 6.18E-02 + 3 -101.9951225264 9.93E-02 + 4 -109.3072235025 7.17E-02 + 5 -112.7321414596 4.94E-02 + 6 -114.6430109121 2.83E-02 + 7 -115.4699117854 1.32E-02 + 8 -115.6648928013 4.32E-03 Done DIIS. Switching to GDM + 9 -115.6814978650 1.44E-02 Normal BFGS step + 10 -115.6808869769 1.84E-02 Line search: overstep + 11 -115.6828061282 1.15E-03 Normal BFGS step + 12 -115.6828379067 4.11E-04 Normal BFGS step + 13 -115.6828394321 2.13E-04 Normal BFGS step + 14 -115.6828398017 3.48E-05 Normal BFGS step + 15 -115.6828398156 8.32E-06 Normal BFGS step + 16 -115.6828398168 1.15E-06 Normal BFGS step + 17 -115.6828398168 2.95E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 4.247450613881903E-009 + 18 -115.6828398168 4.26E-08 Normal BFGS step + 19 -115.6828398168 1.04E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 4.247450613881903E-009 + 20 -115.6828398168 2.26E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 92.38 s wall 95.65 s + SCF energy in the final basis set = -115.6828398168 + Total energy in the final basis set = -115.6828398168 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.562 -10.527 -1.139 -0.782 -0.596 -0.534 -0.516 -0.415 + -0.362 + -- Virtual -- + -0.026 -0.004 0.011 0.016 0.052 0.070 0.080 0.115 + 0.176 0.189 0.193 0.199 0.212 0.223 0.245 0.280 + 0.357 0.434 0.442 0.517 0.568 0.571 0.591 0.631 + 0.632 0.647 0.718 0.759 0.855 0.884 0.978 1.008 + 1.037 1.092 1.116 1.128 1.160 1.209 1.283 1.329 + 1.356 1.419 1.436 1.461 1.529 1.564 1.862 1.996 + 2.005 2.205 2.249 2.370 2.376 2.453 2.781 2.917 + 3.064 3.072 3.080 3.129 3.174 3.259 3.326 3.393 + 3.431 3.476 3.692 3.748 3.870 3.873 3.896 4.009 + 4.115 4.116 4.196 4.250 4.273 4.309 4.374 4.889 + 5.107 5.151 5.175 5.307 5.460 5.495 5.578 5.603 + 5.807 5.902 6.508 6.937 7.071 7.122 7.157 7.433 + 7.563 24.326 49.754 + + Beta MOs + -- Occupied -- +-19.562 -10.527 -1.139 -0.782 -0.596 -0.534 -0.516 -0.415 + -0.362 + -- Virtual -- + -0.026 -0.004 0.011 0.016 0.052 0.070 0.080 0.115 + 0.176 0.189 0.193 0.199 0.212 0.223 0.245 0.280 + 0.357 0.434 0.442 0.517 0.568 0.571 0.591 0.631 + 0.632 0.647 0.718 0.759 0.855 0.884 0.978 1.008 + 1.037 1.092 1.116 1.128 1.160 1.209 1.283 1.329 + 1.356 1.419 1.436 1.461 1.529 1.564 1.862 1.996 + 2.005 2.205 2.249 2.370 2.376 2.453 2.781 2.917 + 3.064 3.072 3.080 3.129 3.174 3.259 3.326 3.393 + 3.431 3.476 3.692 3.748 3.870 3.873 3.896 4.009 + 4.115 4.116 4.196 4.250 4.273 4.309 4.374 4.889 + 5.107 5.151 5.175 5.307 5.460 5.495 5.578 5.603 + 5.807 5.902 6.508 6.937 7.071 7.122 7.157 7.433 + 7.563 24.326 49.754 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 H 0.282259 0.000000 + 2 H 0.141297 0.000000 + 3 H 0.141296 0.000000 + 4 C -0.359126 0.000000 + 5 O -0.359657 0.000000 + 6 H 0.153932 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8418 Y 1.5695 Z 0.0000 + Tot 1.7810 + Quadrupole Moments (Debye-Ang) + XX -13.1315 XY 2.4298 YY -12.3561 + XZ 0.0000 YZ 0.0000 ZZ -13.9181 + Octopole Moments (Debye-Ang^2) + XXX 4.1255 XXY 2.3309 XYY 1.5814 + YYY 0.6558 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.2351 YZZ 0.7491 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -61.4190 XXXY 4.5521 XXYY -12.6062 + XYYY 3.1986 YYYY -20.7770 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -14.7082 XYZZ -0.0069 YYZZ -6.9639 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -20.4365 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0136440 1.1454272 1.1454214 3.5959762 -5.5156054 1.6424246 + 2 -2.9257500 -1.4350653 -1.4350905 0.1017590 3.2656416 2.4285052 + 3 -0.0000122 -2.1844382 2.1844199 0.0000003 0.0000166 0.0000136 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0033306 0.0118021 0.0118015 -0.0074470 -0.0247009 0.0052138 + 2 0.0089572 -0.0089704 -0.0089693 -0.0061251 -0.0003979 0.0155055 + 3 0.0000000 -0.0160130 0.0160110 0.0000019 -0.0000000 0.0000001 + Max gradient component = 2.470E-02 + RMS gradient = 1.058E-02 + Gradient time: CPU 6.43 s wall 6.62 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 6 27 0 0 0 0 0 0 + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 H 1.1488871064 0.7438722966 0.0000029111 + 2 H -0.9571360184 0.5603433129 0.8736516519 + 3 H -0.9571361108 0.5603552267 -0.8736473735 + 4 C -0.6570955334 0.0203502027 0.0000005062 + 5 O 0.7285854059 -0.1303354205 -0.0000005945 + 6 H -1.1207250239 -0.9439886884 -0.0000054703 + Point Group: c1 Number of degrees of freedom: 12 + + + Energy is -115.682839817 + + + Attempting to Generate Delocalized Internal Coordinates + GETINT wrote B to file, NVib is 12 + calling HSSCONV + HCONV 3*NATOMS: 18 + wrote HINT to file + writing hessian + + 11 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.104792 0.104793 0.160000 0.160000 0.160000 0.160000 + 0.372300 0.372307 0.372311 0.466551 0.533777 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00595840 + Step Taken. Stepsize is 0.149297 + + Maximum Tolerance Cnvgd? + Gradient 0.032956 0.000300 NO + Displacement 0.091363 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.205958 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1955270854 0.7181033411 0.0000027915 + 2 H -1.0107288946 0.5721584979 0.8934382080 + 3 H -1.0107287092 0.5721689914 -0.8934323973 + 4 C -0.6516207646 0.0419191755 0.0000000438 + 5 O 0.7558558596 -0.1360398292 -0.0000007403 + 6 H -1.0929247506 -0.9577132466 -0.0000062749 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 40.2504141905 hartrees + There are 9 alpha and 9 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000004 hartrees + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-12 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.92E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 18 + Numerical integral = 17.976466224132 + Relative error = -0.1307431993 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -115.6744918191 1.54E-03 Done DIIS. Switching to GDM + 2 -115.6854168165 2.51E-03 Normal BFGS step + 3 -115.6854788335 1.85E-03 Normal BFGS step + 4 -115.6855158001 3.99E-04 Normal BFGS step + 5 -115.6855167861 3.41E-04 Normal BFGS step + 6 -115.6855176625 6.27E-05 Normal BFGS step + 7 -115.6855176930 2.17E-05 Normal BFGS step + 8 -115.6855177024 2.40E-06 Normal BFGS step + 9 -115.6855177025 6.86E-07 Normal BFGS step + 10 -115.6855177025 7.30E-08 Normal BFGS step + 11 -115.6855177025 1.30E-08 Normal BFGS step + 12 -115.6855177025 3.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 57.85 s wall 58.46 s + SCF energy in the final basis set = -115.6855177025 + Total energy in the final basis set = -115.6855177025 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.134 -0.779 -0.593 -0.524 -0.507 -0.417 + -0.365 + -- Virtual -- + -0.026 -0.005 0.010 0.016 0.052 0.068 0.080 0.115 + 0.177 0.188 0.194 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.519 0.562 0.564 0.586 0.616 + 0.622 0.632 0.720 0.768 0.849 0.873 0.972 1.006 + 1.024 1.089 1.111 1.127 1.156 1.192 1.270 1.300 + 1.337 1.411 1.422 1.453 1.509 1.568 1.868 1.989 + 2.017 2.185 2.228 2.347 2.389 2.469 2.763 2.906 + 3.052 3.073 3.073 3.103 3.152 3.251 3.327 3.382 + 3.383 3.482 3.693 3.710 3.793 3.811 3.843 4.009 + 4.083 4.094 4.168 4.203 4.247 4.279 4.299 4.858 + 5.095 5.108 5.157 5.289 5.425 5.478 5.531 5.548 + 5.715 5.857 6.417 6.928 7.097 7.118 7.143 7.418 + 7.551 24.169 49.749 + + Beta MOs + -- Occupied -- +-19.565 -10.538 -1.134 -0.779 -0.593 -0.524 -0.507 -0.417 + -0.365 + -- Virtual -- + -0.026 -0.005 0.010 0.016 0.052 0.068 0.080 0.115 + 0.177 0.188 0.194 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.519 0.562 0.564 0.586 0.616 + 0.622 0.632 0.720 0.768 0.849 0.873 0.972 1.006 + 1.024 1.089 1.111 1.127 1.156 1.192 1.270 1.300 + 1.337 1.411 1.422 1.453 1.509 1.568 1.868 1.989 + 2.017 2.185 2.228 2.347 2.389 2.469 2.763 2.906 + 3.052 3.073 3.073 3.103 3.152 3.251 3.327 3.382 + 3.383 3.482 3.693 3.710 3.793 3.811 3.843 4.009 + 4.083 4.094 4.168 4.203 4.247 4.279 4.299 4.858 + 5.095 5.108 5.157 5.289 5.425 5.478 5.531 5.548 + 5.715 5.857 6.417 6.928 7.097 7.118 7.143 7.418 + 7.551 24.169 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 H 0.277278 0.000000 + 2 H 0.137688 0.000000 + 3 H 0.137688 0.000000 + 4 C -0.346820 0.000000 + 5 O -0.361583 0.000000 + 6 H 0.155750 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8413 Y 1.5628 Z 0.0000 + Tot 1.7749 + Quadrupole Moments (Debye-Ang) + XX -12.9785 XY 2.3634 YY -12.5534 + XZ 0.0000 YZ 0.0000 ZZ -13.9997 + Octopole Moments (Debye-Ang^2) + XXX 4.1007 XXY 2.5273 XYY 1.4497 + YYY 0.2742 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.0226 YZZ 0.7150 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.3232 XXXY 5.0628 XXYY -13.1098 + XYYY 3.7377 YYYY -21.4827 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0246 XYZZ 0.0718 YYZZ -7.1871 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.0871 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0995943 1.3462427 1.3462422 3.3631897 -5.4438224 1.4877421 + 2 -2.8706590 -1.3307705 -1.3307947 -0.3791004 3.4642123 2.4471123 + 3 -0.0000122 -2.1622849 2.1622693 -0.0000034 0.0000150 0.0000162 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000928 -0.0011990 -0.0011991 -0.0013221 0.0028589 0.0007684 + 2 -0.0007417 -0.0005746 -0.0005746 0.0016266 -0.0007513 0.0010155 + 3 -0.0000000 -0.0007412 0.0007410 0.0000002 0.0000000 -0.0000000 + Max gradient component = 2.859E-03 + RMS gradient = 1.053E-03 + Gradient time: CPU 6.24 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 6 27 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 H 1.1955270854 0.7181033411 0.0000027915 + 2 H -1.0107288946 0.5721584979 0.8934382080 + 3 H -1.0107287092 0.5721689914 -0.8934323973 + 4 C -0.6516207646 0.0419191755 0.0000000438 + 5 O 0.7558558596 -0.1360398292 -0.0000007403 + 6 H -1.0929247506 -0.9577132466 -0.0000062749 + Point Group: c1 Number of degrees of freedom: 12 + + + Energy is -115.685517702 + + GETINT wrote B to file, NVib is 12 + Hessian Updated using BFGS Update + + 9 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.104793 0.107313 0.159914 0.175461 0.348562 0.372309 + 0.372943 0.485289 0.535287 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00010351 + Step Taken. Stepsize is 0.022922 + + Maximum Tolerance Cnvgd? + Gradient 0.003905 0.000300 NO + Displacement 0.017282 0.001200 NO + Energy change -0.002678 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.036657 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1863676160 0.7227919158 0.0000027999 + 2 H -1.0012964877 0.5732305423 0.8955456801 + 3 H -1.0012961225 0.5732410986 -0.8955397705 + 4 C -0.6520593400 0.0377659815 -0.0000000893 + 5 O 0.7530883823 -0.1351057518 -0.0000007711 + 6 H -1.0994242222 -0.9613268562 -0.0000062184 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 40.2915828033 hartrees + There are 9 alpha and 9 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000004 hartrees + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-12 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -115.6857584222 2.07E-04 Done DIIS. Switching to GDM + 2 -115.6855675940 2.57E-04 Normal BFGS step + 3 -115.6855688989 1.04E-04 Normal BFGS step + 4 -115.6855690155 1.38E-05 Normal BFGS step + 5 -115.6855690180 9.97E-06 Normal BFGS step + 6 -115.6855690190 1.50E-06 Normal BFGS step + 7 -115.6855690191 1.72E-06 Normal BFGS step + 8 -115.6855690191 2.91E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 9.000000000000000E-011 + 9 -115.6855690191 9.85E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 9.000000000000000E-011 + 10 -115.6855690191 6.59E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 51.46 s wall 52.29 s + SCF energy in the final basis set = -115.6855690191 + Total energy in the final basis set = -115.6855690191 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.014 2.188 2.230 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.008 + 4.076 4.088 4.173 4.200 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.431 5.474 5.522 5.539 + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.169 49.749 + + Beta MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.014 2.188 2.230 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.008 + 4.076 4.088 4.173 4.200 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.431 5.474 5.522 5.539 + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.169 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 H 0.277796 0.000000 + 2 H 0.137346 0.000000 + 3 H 0.137346 0.000000 + 4 C -0.347002 0.000000 + 5 O -0.360299 0.000000 + 6 H 0.154813 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8412 Y 1.5619 Z 0.0000 + Tot 1.7741 + Quadrupole Moments (Debye-Ang) + XX -13.0410 XY 2.3784 YY -12.5266 + XZ 0.0000 YZ 0.0000 ZZ -13.9958 + Octopole Moments (Debye-Ang^2) + XXX 4.1212 XXY 2.4858 XYY 1.4695 + YYY 0.3283 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.0591 YZZ 0.7359 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.2607 XXXY 4.9840 XXYY -13.0650 + XYYY 3.6652 YYYY -21.4885 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0266 XYZZ 0.0434 YYZZ -7.1921 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1185 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0768690 1.3009580 1.3009574 3.4265373 -5.4587846 1.5072009 + 2 -2.8875859 -1.3494371 -1.3494625 -0.2960274 3.4352586 2.4472542 + 3 -0.0000124 -2.1698764 2.1698606 -0.0000016 0.0000143 0.0000154 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000129 0.0000065 0.0000064 -0.0002016 0.0002666 -0.0000650 + 2 -0.0001049 0.0000507 0.0000507 0.0000472 0.0001366 -0.0001803 + 3 -0.0000000 0.0000984 -0.0000984 0.0000000 0.0000000 -0.0000000 + Max gradient component = 2.666E-04 + RMS gradient = 1.068E-04 + Gradient time: CPU 6.19 s wall 6.67 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 6 27 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 H 1.1863676160 0.7227919158 0.0000027999 + 2 H -1.0012964877 0.5732305423 0.8955456801 + 3 H -1.0012961225 0.5732410986 -0.8955397705 + 4 C -0.6520593400 0.0377659815 -0.0000000893 + 5 O 0.7530883823 -0.1351057518 -0.0000007711 + 6 H -1.0994242222 -0.9613268562 -0.0000062184 + Point Group: c1 Number of degrees of freedom: 12 + + + Energy is -115.685569019 + + GETINT wrote B to file, NVib is 12 + Hessian Updated using BFGS Update + + 10 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.104793 0.107512 0.159300 0.159999 0.181195 0.353905 + 0.372309 0.373894 0.469579 0.533518 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001161 + + Maximum Tolerance Cnvgd? + Gradient 0.000227 0.000300 YES + Displacement 0.000879 0.001200 YES + Energy change -0.000051 0.000001 NO + + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368593 1.791085 + C ( 4) 1.961906 1.100314 1.100314 + O ( 5) 0.961103 2.093230 2.093230 1.415742 + H ( 6) 2.839208 1.779469 1.779469 1.094679 2.028409 + + Final energy is -115.685569019061 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + +Z-matrix Print: +$molecule +0 1 +O +H 1 0.961103 +C 1 1.415742 2 109.782244 +H 3 1.094679 1 107.107746 2 -180.000000 0 +H 3 1.100314 1 111.990070 2 61.372837 0 +H 3 1.100314 1 111.990072 2 -61.372637 0 +$end + + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.014 2.188 2.230 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.008 + 4.076 4.088 4.173 4.200 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.431 5.474 5.522 5.539 + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.169 49.749 + + Beta MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.014 2.188 2.230 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.008 + 4.076 4.088 4.173 4.200 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.431 5.474 5.522 5.539 + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.169 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 H 0.277796 0.000000 + 2 H 0.137346 0.000000 + 3 H 0.137346 0.000000 + 4 C -0.347002 0.000000 + 5 O -0.360299 0.000000 + 6 H 0.154813 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8412 Y 1.5619 Z 0.0000 + Tot 1.7741 + Quadrupole Moments (Debye-Ang) + XX -13.0410 XY 2.3784 YY -12.5266 + XZ 0.0000 YZ 0.0000 ZZ -13.9958 + Octopole Moments (Debye-Ang^2) + XXX 4.1212 XXY 2.4858 XYY 1.4695 + YYY 0.3283 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.0591 YZZ 0.7359 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.2607 XXXY 4.9840 XXYY -13.0650 + XYYY 3.6652 YYYY -21.4885 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0266 XYZZ 0.0434 YYZZ -7.1921 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1185 + ----------------------------------------------------------------- +Archival summary: +1\1\node71\OPT\ProcedureUnspecified\BasisUnspecified\114\edames\MonJun2315:12:352014MonJun2315:12:352014\0\\#,OPT,ProcedureUnspecified,BasisUnspecified,\\0,1\O\H,1,0.961103\C,1,1.41574,2,109.782\H,3,1.09468,1,107.108,2,-180,0\H,3,1.10031,1,111.99,2,61.3728,0\H,3,1.10031,1,111.99,2,-61.3726,0\\\@ + + Total job time: 227.55s(wall), 221.28s(cpu) + Mon Jun 23 15:12:35 2014 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +cleanup process ... done + +Running Job 2 of 2 ch3oh.in +qchem ch3oh.in_13869.1 /scratch/edames/qchem13869/ 4 +/opt/qchem/bin/mpi/mpirun_qchem -machinefile /tmp/317678.1.normal3/hostfile -np 4 /opt/qchem/exe/qcprog.exe ch3oh.in_13869.1 /scratch/edames/qchem13869/ + +Process 1 of 4 is on node71.cluster - thread support 0 +Process 2 of 4 is on node71.cluster - thread support 0 +Process 0 of 4 is on node71.cluster - thread support 0 +Process 3 of 4 is on node71.cluster - thread support 0 +initial socket setup ...start +initial socket setup ...done +now start server 0 ... +set process cleaner +set process cleaner +set process cleaner + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014). + + Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, + T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, + M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, + P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, + G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, + K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, + S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, + R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, + L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, + Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, + Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, + C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, + C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, + S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, + N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, + J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, + D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, + S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, + A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, + M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, + S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, + B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, + W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, + H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, + J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, + C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, + V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, + J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, + G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, + A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, + D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, + N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang + + Q-Chem 4.2.0 for Intel X86 Linux + + Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jun 23 15:12:39 2014 + +Host: +0 + + Scratch files written to /scratch/edames/qchem13869.0// + May2514 8580_ilyak 4150 + Parallel job on 4 processors +Processing $rem in /opt/qchem/config/preferences. + MEM_TOTAL 2000 + + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/libgen/rem.C, line 2637: + + !!Desired Analytical derivatives not available. + + 2-order derivative to be evaluated numerically with 1-order analytical derivatives + + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/libgen/rem.C, line 2644: + + !!Parallel diagonalization not available. + +Warning: disabling incdft. + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/forms1/BasisType.C, line 1209: + + Setting pure/cartesian flag to 2111 for general basis + + +Finally everything over in PARseQInput + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- + +$molecule +READ +$end + +$rem +JOBTYPE Freq +iprint 10000000 +XC_GRID 000075000434 +EXCHANGE M08SO +BASIS gen +GUI=2 +SCF_GUESS READ +$end + +$basis +H 0 +S 3 1.00 +3.386500000000E+01 2.549380000000E-02 +5.094790000000E+00 1.903730000000E-01 +1.158790000000E+00 8.521610000000E-01 +S 1 1.00 +3.258400000000E-01 1.000000000000E+00 +S 1 1.00 +1.027410000000E-01 1.000000000000E+00 +S 1 1.00 +3.600000000000E-02 1.000000000000E+00 +P 1 1.00 +1.500000000000E+00 1.000000000000E+00 +P 1 1.00 +3.750000000000E-01 1.000000000000E+00 +**** +C 0 +S 6 1.00 +4.563240000000E+03 1.966650000000E-03 +6.820240000000E+02 1.523060000000E-02 +1.549730000000E+02 7.612690000000E-02 +4.445530000000E+01 2.608010000000E-01 +1.302900000000E+01 6.164620000000E-01 +1.827730000000E+00 2.210060000000E-01 +S 3 1.00 +2.096420000000E+01 1.146600000000E-01 +4.803310000000E+00 9.199990000000E-01 +1.459330000000E+00 -3.030680000000E-03 +S 1 1.00 +4.834560000000E-01 1.000000000000E+00 +S 1 1.00 +1.455850000000E-01 1.000000000000E+00 +S 1 1.00 +4.380000000000E-02 1.000000000000E+00 +P 3 1.00 +2.096420000000E+01 4.024870000000E-02 +4.803310000000E+00 2.375940000000E-01 +1.459330000000E+00 8.158540000000E-01 +P 1 1.00 +4.834560000000E-01 1.000000000000E+00 +P 1 1.00 +1.455850000000E-01 1.000000000000E+00 +P 1 1.00 +4.380000000000E-02 1.000000000000E+00 +D 1 1.00 +1.252000000000E+00 1.000000000000E+00 +D 1 1.00 +3.130000000000E-01 1.000000000000E+00 +F 1 1.00 +8.000000000000E-01 1.000000000000E+00 +**** +O 0 +S 6 1.00 +8.588500000000E+03 1.895150000000E-03 +1.297230000000E+03 1.438590000000E-02 +2.992960000000E+02 7.073200000000E-02 +8.737710000000E+01 2.400010000000E-01 +2.567890000000E+01 5.947970000000E-01 +3.740040000000E+00 2.808020000000E-01 +S 3 1.00 +4.211750000000E+01 1.138890000000E-01 +9.628370000000E+00 9.208110000000E-01 +2.853320000000E+00 -3.274470000000E-03 +S 1 1.00 +9.056610000000E-01 1.000000000000E+00 +S 1 1.00 +2.556110000000E-01 1.000000000000E+00 +S 1 1.00 +8.450000000000E-02 1.000000000000E+00 +P 3 1.00 +4.211750000000E+01 3.651140000000E-02 +9.628370000000E+00 2.371530000000E-01 +2.853320000000E+00 8.197020000000E-01 +P 1 1.00 +9.056610000000E-01 1.000000000000E+00 +P 1 1.00 +2.556110000000E-01 1.000000000000E+00 +P 1 1.00 +8.450000000000E-02 1.000000000000E+00 +D 1 1.00 +2.584000000000E+00 1.000000000000E+00 +D 1 1.00 +6.460000000000E-01 1.000000000000E+00 +F 1 1.00 +1.400000000000E+00 1.000000000000E+00 +**** +-------------------------------------------------------------- + Atom 1: ( 1.1602766251, 0.7440041668, -0.0000000723) + ->( 1.1602766251, 0.7440041668, 0.0000000000) + Atom 3: ( -1.0238196973, 0.5491640793, -0.8955419024) + ->( -1.0238199135, 0.5491611044, -0.8955435483) + Atom 4: ( -0.6635654941, 0.0210421157, 0.0000000298) + ->( -0.6635654941, 0.0210421157, 0.0000000000) + Atom 5: ( 0.7448617589, -0.1226848151, 0.0000000116) + ->( 0.7448617589, -0.1226848151, 0.0000000000) + Atom 6: ( -1.0901381210, -0.9871035237, -0.0000018456) + ->( -1.0901381210, -0.9871035237, 0.0000000000) + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Nuclear Repulsion Energy = 40.2915828033 hartrees + There are 9 alpha and 9 beta electrons + Requested basis set is non-standard + There are 48 shells and 108 basis functions + +Total QAlloc Memory Limit 2000 MB +Mega-Array Size 77 MB +MEM_STATIC part 62 MB + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.100314 1.100314 + O ( 5) 0.961103 2.093230 2.093230 1.415742 + H ( 6) 2.839208 1.779468 1.779468 1.094679 2.028409 + + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6851638496 5.09E-04 + 2 -115.6855565922 6.36E-05 + 3 -115.6855668980 2.48E-05 + 4 -115.6855676357 1.56E-05 + 5 -115.6855679355 3.42E-06 + 6 -115.6855679475 9.93E-07 + 7 -115.6855679487 1.26E-07 + 8 -115.6855679488 2.77E-08 + 9 -115.6855679488 4.32E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 24.49 s wall 25.55 s + SCF energy in the final basis set = -115.6855679488 + Total energy in the final basis set = -115.6855679488 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Restricted + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 7 A' + -0.365 + 2 A" + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 8 A' 9 A' 3 A" 10 A' 11 A' 12 A' 4 A" 13 A' + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 14 A' 15 A' 5 A" 16 A' 6 A" 17 A' 18 A' 19 A' + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 20 A' 21 A' 7 A" 22 A' 8 A" 23 A' 24 A' 9 A" + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 25 A' 26 A' 10 A" 27 A' 28 A' 11 A" 29 A' 30 A' + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 12 A" 13 A" 31 A' 14 A" 32 A' 33 A' 34 A' 15 A" + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 35 A' 36 A' 16 A" 37 A' 38 A' 39 A' 17 A" 40 A' + 2.014 2.188 2.230 2.352 2.390 2.473 2.766 2.905 + 18 A" 41 A' 42 A' 19 A" 43 A' 44 A' 45 A' 20 A" + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 46 A' 21 A" 47 A' 22 A" 48 A' 23 A" 49 A' 50 A' + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.008 + 24 A" 51 A' 25 A" 52 A' 53 A' 26 A" 54 A' 55 A' + 4.076 4.088 4.173 4.200 4.242 4.276 4.303 4.858 + 27 A" 56 A' 57 A' 58 A' 28 A" 59 A' 29 A" 60 A' + 5.099 5.110 5.159 5.290 5.431 5.474 5.522 5.539 + 30 A" 31 A" 61 A' 62 A' 63 A' 32 A" 64 A' 33 A" + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 34 A" 65 A' 66 A' 35 A" 67 A' 68 A' 36 A" 69 A' + 7.551 24.169 49.749 + 70 A' 71 A' 72 A' + + Beta MOs, Restricted + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 7 A' + -0.365 + 2 A" + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 8 A' 9 A' 3 A" 10 A' 11 A' 12 A' 4 A" 13 A' + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 14 A' 15 A' 5 A" 16 A' 6 A" 17 A' 18 A' 19 A' + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 20 A' 21 A' 7 A" 22 A' 8 A" 23 A' 24 A' 9 A" + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 25 A' 26 A' 10 A" 27 A' 28 A' 11 A" 29 A' 30 A' + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 12 A" 13 A" 31 A' 14 A" 32 A' 33 A' 34 A' 15 A" + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 35 A' 36 A' 16 A" 37 A' 38 A' 39 A' 17 A" 40 A' + 2.014 2.188 2.230 2.352 2.390 2.473 2.766 2.905 + 18 A" 41 A' 42 A' 19 A" 43 A' 44 A' 45 A' 20 A" + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 46 A' 21 A" 47 A' 22 A" 48 A' 23 A" 49 A' 50 A' + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.008 + 24 A" 51 A' 25 A" 52 A' 53 A' 26 A" 54 A' 55 A' + 4.076 4.088 4.173 4.200 4.242 4.276 4.303 4.858 + 27 A" 56 A' 57 A' 58 A' 28 A" 59 A' 29 A" 60 A' + 5.099 5.110 5.159 5.290 5.431 5.474 5.522 5.539 + 30 A" 31 A" 61 A' 62 A' 63 A' 32 A" 64 A' 33 A" + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 34 A" 65 A' 66 A' 35 A" 67 A' 68 A' 36 A" 69 A' + 7.551 24.169 49.749 + 70 A' 71 A' 72 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277805 + 2 H 0.137331 + 3 H 0.137331 + 4 C -0.346947 + 5 O -0.360305 + 6 H 0.154784 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8733 Y 1.5443 Z 0.0000 + Tot 1.7741 + Quadrupole Moments (Debye-Ang) + XX -13.1203 XY 2.3517 YY -12.4383 + XZ 0.0000 YZ 0.0000 ZZ -13.9958 + Octopole Moments (Debye-Ang^2) + XXX 4.3941 XXY 2.4976 XYY 1.6852 + YYY 0.5425 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1959 YZZ 0.7820 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8345 XXXY 4.3846 XXYY -13.0646 + XYYY 3.2760 YYYY -21.2064 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0276 XYZZ -0.1276 YYZZ -7.1985 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1185 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5736292 0.9291109 0.9291109 5.6222141 -6.9798646 1.0730579 + 2 -2.3772308 -0.9024367 -0.9024367 -0.4790421 2.9639683 1.6971780 + 3 0.0000000 -1.4989192 1.4989192 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5736292 0.9291109 0.9291109 5.6222141 -6.9798646 1.0730579 + 2 -2.3772308 -0.9024367 -0.9024367 -0.4790421 2.9639683 1.6971780 + 3 0.0000000 -1.4989192 1.4989192 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9805994 -2.4171215 -2.4171215 -9.0915736 12.6533205 -2.7081033 + 2 6.0234032 2.4263539 2.4263539 0.7237766 -7.0344714 -4.5654162 + 3 0.0000000 4.0068413 -4.0068413 0.0000000 -0.0000000 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4493604 0.1922643 0.1922643 -0.0029929 -0.1474092 0.2152338 + 2 -0.8142844 -0.2426564 -0.2426564 -0.0161394 0.8466355 0.4691010 + 3 -0.0000000 -0.4065372 0.4065372 -0.0000000 0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166351 1.3285925 1.3285925 3.4322041 -5.5289357 1.4561817 + 2 -2.9298844 -1.3222295 -1.3222295 -0.2248767 3.3213436 2.4778766 + 3 -0.0000000 -2.1699021 2.1699021 -0.0000000 0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166351 1.3285925 1.3285925 3.4322041 -5.5289357 1.4561817 + 2 -2.9298844 -1.3222295 -1.3222295 -0.2248767 3.3213436 2.4778766 + 3 -0.0000000 -2.1699021 2.1699021 -0.0000000 0.0000000 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589782 -0.0328428 -0.0328428 0.0399663 0.0031916 -0.0364505 + 2 0.0978501 0.0410268 0.0410268 -0.0036627 -0.0972938 -0.0789471 + 3 0.0000000 0.0686184 -0.0686184 0.0000000 -0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000471 0.0000035 0.0000035 -0.0001819 0.0003026 -0.0000805 + 2 -0.0001463 0.0000581 0.0000581 0.0000557 0.0001822 -0.0002076 + 3 0.0000000 0.0001012 -0.0001012 0.0000000 -0.0000000 -0.0000000 + Max gradient component = 3.026E-04 + RMS gradient = 1.205E-04 + Gradient time: CPU 5.24 s wall 5.32 s + ###################################################### + ###################################################### + # Starting finite difference calculation for IDERIV # + Finite diff step size: 1.89e-03 a.u. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1612766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2886084679 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.369517 + H ( 3) 2.369517 1.791087 + C ( 4) 1.962835 1.100314 1.100314 + O ( 5) 0.961536 2.093230 2.093230 1.415742 + H ( 6) 2.840000 1.779468 1.779468 1.094679 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6853398116 1.78E-05 + 2 -115.6855677152 3.65E-06 + 3 -115.6855677225 3.46E-06 + 4 -115.6855677336 6.10E-07 + 5 -115.6855677340 1.23E-07 + 6 -115.6855677341 3.23E-08 + 7 -115.6855677341 9.79E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 19.10 s wall 19.15 s + SCF energy in the final basis set = -115.6855677341 + Total energy in the final basis set = -115.6855677341 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.452 1.507 1.565 1.867 1.989 + 2.014 2.188 2.231 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.008 + 4.076 4.088 4.173 4.200 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.429 5.473 5.522 5.539 + 5.723 5.858 6.425 6.929 7.096 7.117 7.144 7.419 + 7.551 24.169 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277947 + 2 H 0.137326 + 3 H 0.137326 + 4 C -0.346877 + 5 O -0.360519 + 6 H 0.154797 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8720 Y 1.5443 Z 0.0000 + Tot 1.7735 + Quadrupole Moments (Debye-Ang) + XX -13.1164 XY 2.3534 YY -12.4393 + XZ 0.0000 YZ 0.0000 ZZ -13.9964 + Octopole Moments (Debye-Ang^2) + XXX 4.3993 XXY 2.5010 XYY 1.6847 + YYY 0.5420 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1949 YZZ 0.7818 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8305 XXXY 4.3905 XXYY -13.0642 + XYYY 3.2756 YYYY -21.2093 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0298 XYZZ -0.1280 YYZZ -7.1992 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1196 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5743045 0.9290782 0.9290782 5.6218600 -6.9787590 1.0730471 + 2 -2.3740243 -0.9024415 -0.9024415 -0.4792705 2.9610174 1.6971603 + 3 0.0000000 -1.4988971 1.4988971 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5743045 0.9290782 0.9290782 5.6218600 -6.9787590 1.0730471 + 2 -2.3740243 -0.9024415 -0.9024415 -0.4792705 2.9610174 1.6971603 + 3 0.0000000 -1.4988971 1.4988971 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9847339 -2.4168828 -2.4168828 -9.0919749 12.6493384 -2.7083318 + 2 6.0169926 2.4263304 2.4263304 0.7234587 -7.0276688 -4.5654433 + 3 -0.0000000 4.0068344 -4.0068344 -0.0000000 0.0000000 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4498548 0.1922405 0.1922405 -0.0029160 -0.1469712 0.2152609 + 2 -0.8132155 -0.2426563 -0.2426563 -0.0160827 0.8455091 0.4691017 + 3 0.0000000 -0.4065430 0.4065430 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0194067 1.3284081 1.3284081 3.4328624 -5.5266593 1.4563874 + 2 -2.9272805 -1.3222015 -1.3222015 -0.2244495 3.3182067 2.4779263 + 3 0.0000000 -2.1699112 2.1699112 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0194067 1.3284081 1.3284081 3.4328624 -5.5266593 1.4563874 + 2 -2.9272805 -1.3222015 -1.3222015 -0.2244495 3.3182067 2.4779263 + 3 0.0000000 -2.1699112 2.1699112 0.0000000 -0.0000000 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0590728 -0.0328379 -0.0328379 0.0399447 0.0031152 -0.0364568 + 2 0.0977581 0.0410267 0.0410267 -0.0036758 -0.0971874 -0.0789483 + 3 -0.0000000 0.0686198 -0.0686198 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002407 0.0000061 0.0000061 -0.0002238 0.0000641 -0.0000932 + 2 0.0002305 0.0000578 0.0000578 -0.0000197 -0.0001230 -0.0002033 + 3 -0.0000000 0.0001028 -0.0001028 0.0000000 0.0000000 0.0000000 + Max gradient component = 2.407E-04 + RMS gradient = 1.199E-04 + Gradient time: CPU 5.05 s wall 4.95 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1592766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2945559201 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.367672 + H ( 3) 2.367672 1.791087 + C ( 4) 1.960976 1.100314 1.100314 + O ( 5) 0.960671 2.093230 2.093230 1.415742 + H ( 6) 2.838415 1.779468 1.779468 1.094679 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6860224711 3.56E-05 + 2 -115.6855674816 7.26E-06 + 3 -115.6855675105 6.88E-06 + 4 -115.6855675544 1.22E-06 + 5 -115.6855675558 2.46E-07 + 6 -115.6855675558 6.48E-08 + 7 -115.6855675558 1.95E-08 + 8 -115.6855675559 2.44E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 21.80 s wall 24.40 s + SCF energy in the final basis set = -115.6855675559 + Total energy in the final basis set = -115.6855675559 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.417 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.127 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.013 2.188 2.230 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.009 + 4.076 4.088 4.174 4.200 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.432 5.474 5.522 5.539 + 5.723 5.858 6.425 6.930 7.098 7.121 7.144 7.418 + 7.551 24.169 49.750 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277663 + 2 H 0.137337 + 3 H 0.137337 + 4 C -0.347016 + 5 O -0.360091 + 6 H 0.154771 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8747 Y 1.5442 Z 0.0000 + Tot 1.7747 + Quadrupole Moments (Debye-Ang) + XX -13.1241 XY 2.3499 YY -12.4373 + XZ 0.0000 YZ 0.0000 ZZ -13.9951 + Octopole Moments (Debye-Ang^2) + XXX 4.3889 XXY 2.4943 XYY 1.6857 + YYY 0.5429 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1969 YZZ 0.7821 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8385 XXXY 4.3786 XXYY -13.0650 + XYYY 3.2764 YYYY -21.2035 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0255 XYZZ -0.1271 YYZZ -7.1979 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1173 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5729473 0.9291436 0.9291436 5.6225687 -6.9809772 1.0730687 + 2 -2.3804374 -0.9024319 -0.9024319 -0.4788132 2.9669186 1.6971958 + 3 0.0000000 -1.4989412 1.4989412 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5729473 0.9291436 0.9291436 5.6225687 -6.9809772 1.0730687 + 2 -2.3804374 -0.9024319 -0.9024319 -0.4788132 2.9669186 1.6971958 + 3 0.0000000 -1.4989412 1.4989412 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9764455 -2.4173604 -2.4173604 -9.0911707 12.6573204 -2.7078745 + 2 6.0298069 2.4263775 2.4263775 0.7240966 -7.0412692 -4.5653892 + 3 0.0000000 4.0068480 -4.0068480 0.0000000 -0.0000000 -0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4488626 0.1922882 0.1922882 -0.0030698 -0.1478505 0.2152065 + 2 -0.8153517 -0.2426564 -0.2426564 -0.0161965 0.8477607 0.4691003 + 3 -0.0000000 -0.4065313 0.4065313 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0138536 1.3287771 1.3287771 3.4315441 -5.5312203 1.4559756 + 2 -2.9324837 -1.3222577 -1.3222577 -0.2253061 3.3244781 2.4778271 + 3 -0.0000000 -2.1698929 2.1698929 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0138536 1.3287771 1.3287771 3.4315441 -5.5312203 1.4559756 + 2 -2.9324837 -1.3222577 -1.3222577 -0.2253061 3.3244781 2.4778271 + 3 -0.0000000 -2.1698929 2.1698929 -0.0000000 0.0000000 0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0588832 -0.0328477 -0.0328477 0.0399879 0.0032683 -0.0364441 + 2 0.0979418 0.0410269 0.0410269 -0.0036497 -0.0974000 -0.0789460 + 3 0.0000000 0.0686169 -0.0686169 0.0000000 -0.0000000 -0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003348 0.0000008 0.0000008 -0.0001399 0.0005407 -0.0000677 + 2 -0.0005241 0.0000584 0.0000584 0.0001311 0.0004882 -0.0002120 + 3 -0.0000000 0.0000995 -0.0000995 0.0000000 0.0000000 0.0000000 + Max gradient component = 5.407E-04 + RMS gradient = 2.392E-04 + Gradient time: CPU 5.15 s wall 5.08 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7450041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2870937877 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368677 + H ( 3) 2.368677 1.791087 + C ( 4) 1.962274 1.100314 1.100314 + O ( 5) 0.962005 2.093230 2.093230 1.415742 + H ( 6) 2.839818 1.779468 1.779468 1.094679 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6849139806 5.07E-05 + 2 -115.6855673040 8.49E-06 + 3 -115.6855673716 5.04E-06 + 4 -115.6855673927 1.84E-06 + 5 -115.6855673959 3.12E-07 + 6 -115.6855673961 4.72E-08 + 7 -115.6855673962 1.72E-08 + 8 -115.6855673962 4.76E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 21.72 s wall 23.25 s + SCF energy in the final basis set = -115.6855673962 + Total energy in the final basis set = -115.6855673962 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.452 1.507 1.565 1.867 1.989 + 2.014 2.188 2.231 2.352 2.390 2.473 2.765 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.008 + 4.076 4.088 4.173 4.199 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.430 5.473 5.521 5.538 + 5.723 5.857 6.425 6.929 7.095 7.116 7.144 7.418 + 7.551 24.169 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.278026 + 2 H 0.137340 + 3 H 0.137340 + 4 C -0.346966 + 5 O -0.360507 + 6 H 0.154767 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8733 Y 1.5451 Z 0.0000 + Tot 1.7748 + Quadrupole Moments (Debye-Ang) + XX -13.1219 XY 2.3528 YY -12.4364 + XZ 0.0000 YZ 0.0000 ZZ -13.9968 + Octopole Moments (Debye-Ang^2) + XXX 4.3911 XXY 2.4980 XYY 1.6879 + YYY 0.5426 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1951 YZZ 0.7808 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8441 XXXY 4.3828 XXYY -13.0633 + XYYY 3.2760 YYYY -21.2098 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0294 XYZZ -0.1288 YYZZ -7.2000 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1200 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5704277 0.9291061 0.9291061 5.6219854 -6.9828099 1.0730402 + 2 -2.3737737 -0.9024161 -0.9024161 -0.4789103 2.9603395 1.6971766 + 3 0.0000000 -1.4989172 1.4989172 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5704277 0.9291061 0.9291061 5.6219854 -6.9828099 1.0730402 + 2 -2.3737737 -0.9024161 -0.9024161 -0.4789103 2.9603395 1.6971766 + 3 0.0000000 -1.4989172 1.4989172 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9729597 -2.4170260 -2.4170260 -9.0905001 12.6596640 -2.7080716 + 2 6.0198362 2.4263467 2.4263467 0.7240023 -7.0311721 -4.5653598 + 3 0.0000000 4.0067606 -4.0067606 -0.0000000 0.0000000 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4481532 0.1922586 0.1922586 -0.0030073 -0.1485875 0.2152309 + 2 -0.8133440 -0.2426575 -0.2426575 -0.0161828 0.8457515 0.4690903 + 3 -0.0000000 -0.4065257 0.4065257 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0129016 1.3285084 1.3285084 3.4313778 -5.5316655 1.4561724 + 2 -2.9298330 -1.3222417 -1.3222417 -0.2251931 3.3216745 2.4778351 + 3 -0.0000000 -2.1698331 2.1698331 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0129016 1.3285084 1.3285084 3.4313778 -5.5316655 1.4561724 + 2 -2.9298330 -1.3222417 -1.3222417 -0.2251931 3.3216745 2.4778351 + 3 -0.0000000 -2.1698331 2.1698331 0.0000000 -0.0000000 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0588514 -0.0328410 -0.0328410 0.0399811 0.0032999 -0.0364503 + 2 0.0978115 0.0410274 0.0410274 -0.0036523 -0.0972681 -0.0789457 + 3 0.0000000 0.0686163 -0.0686163 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003286 0.0000060 0.0000060 -0.0001632 -0.0000990 -0.0000785 + 2 0.0006969 0.0000588 0.0000588 0.0000637 -0.0006747 -0.0002035 + 3 0.0000000 0.0001009 -0.0001009 -0.0000000 -0.0000000 0.0000000 + Max gradient component = 6.969E-04 + RMS gradient = 2.543E-04 + Gradient time: CPU 5.03 s wall 5.11 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7430041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2960784227 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368512 + H ( 3) 2.368512 1.791087 + C ( 4) 1.961537 1.100314 1.100314 + O ( 5) 0.960202 2.093230 2.093230 1.415742 + H ( 6) 2.838598 1.779468 1.779468 1.094679 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6864216221 6.96E-05 + 2 -115.6855666846 1.14E-05 + 3 -115.6855668204 4.41E-06 + 4 -115.6855668390 9.25E-07 + 5 -115.6855668397 5.87E-07 + 6 -115.6855668401 7.34E-08 + 7 -115.6855668400 9.67E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 19.52 s wall 21.78 s + SCF energy in the final basis set = -115.6855668400 + Total energy in the final basis set = -115.6855668400 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.189 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.519 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.013 2.188 2.230 2.352 2.390 2.473 2.767 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.329 3.380 + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.009 + 4.076 4.089 4.174 4.201 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.431 5.474 5.522 5.540 + 5.723 5.859 6.425 6.930 7.099 7.122 7.144 7.418 + 7.551 24.169 49.750 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277583 + 2 H 0.137323 + 3 H 0.137323 + 4 C -0.346927 + 5 O -0.360103 + 6 H 0.154801 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8734 Y 1.5434 Z 0.0000 + Tot 1.7734 + Quadrupole Moments (Debye-Ang) + XX -13.1186 XY 2.3506 YY -12.4402 + XZ 0.0000 YZ 0.0000 ZZ -13.9947 + Octopole Moments (Debye-Ang^2) + XXX 4.3971 XXY 2.4973 XYY 1.6825 + YYY 0.5424 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1967 YZZ 0.7831 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8249 XXXY 4.3863 XXYY -13.0659 + XYYY 3.2760 YYYY -21.2031 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0259 XYZZ -0.1263 YYZZ -7.1971 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1170 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5768409 0.9291156 0.9291156 5.6224427 -6.9769087 1.0730757 + 2 -2.3806952 -0.9024574 -0.9024574 -0.4791741 2.9676045 1.6971795 + 3 0.0000000 -1.4989211 1.4989211 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5768409 0.9291156 0.9291156 5.6224427 -6.9769087 1.0730757 + 2 -2.3806952 -0.9024574 -0.9024574 -0.4791741 2.9676045 1.6971795 + 3 0.0000000 -1.4989211 1.4989211 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9882520 -2.4172168 -2.4172168 -9.0926485 12.6469659 -2.7081358 + 2 6.0269550 2.4263610 2.4263610 0.7235505 -7.0377548 -4.5654727 + 3 -0.0000000 4.0069219 -4.0069219 -0.0000000 0.0000000 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4505687 0.1922701 0.1922701 -0.0029784 -0.1462297 0.2152367 + 2 -0.8152201 -0.2426553 -0.2426553 -0.0160959 0.8475148 0.4691117 + 3 0.0000000 -0.4065486 0.4065486 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0203734 1.3286765 1.3286765 3.4330321 -5.5262032 1.4561916 + 2 -2.9299223 -1.3222173 -1.3222173 -0.2245598 3.3209983 2.4779183 + 3 0.0000000 -2.1699710 2.1699710 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0203734 1.3286765 1.3286765 3.4330321 -5.5262032 1.4561916 + 2 -2.9299223 -1.3222173 -1.3222173 -0.2245598 3.3209983 2.4779183 + 3 0.0000000 -2.1699710 2.1699710 0.0000000 -0.0000000 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0591051 -0.0328445 -0.0328445 0.0399514 0.0030831 -0.0364507 + 2 0.0978886 0.0410263 0.0410263 -0.0036732 -0.0973194 -0.0789486 + 3 -0.0000000 0.0686204 -0.0686204 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004260 0.0000009 0.0000009 -0.0002007 0.0007074 -0.0000825 + 2 -0.0009940 0.0000573 0.0000573 0.0000476 0.0010435 -0.0002118 + 3 -0.0000000 0.0001015 -0.0001015 -0.0000000 0.0000000 0.0000000 + Max gradient component = 1.044E-03 + RMS gradient = 4.000E-04 + Gradient time: CPU 5.01 s wall 5.44 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0010000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2915802064 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368217 + H ( 3) 2.368973 1.791087 + C ( 4) 1.961906 1.100314 1.100314 + O ( 5) 0.961104 2.093230 2.093230 1.415742 + H ( 6) 2.839208 1.779468 1.779468 1.094679 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6851414440 3.62E-05 + 2 -115.6855678653 6.03E-06 + 3 -115.6855679064 2.29E-06 + 4 -115.6855679119 5.40E-07 + 5 -115.6855679123 3.99E-07 + 6 -115.6855679125 5.40E-08 + 7 -115.6855679125 8.32E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 19.84 s wall 22.06 s + SCF energy in the final basis set = -115.6855679125 + Total energy in the final basis set = -115.6855679125 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.014 2.188 2.230 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.008 + 4.076 4.088 4.173 4.200 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.431 5.474 5.522 5.539 + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.169 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277805 + 2 H 0.137311 + 3 H 0.137352 + 4 C -0.346947 + 5 O -0.360305 + 6 H 0.154784 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8733 Y 1.5443 Z 0.0017 + Tot 1.7741 + Quadrupole Moments (Debye-Ang) + XX -13.1203 XY 2.3517 YY -12.4383 + XZ 0.0025 YZ 0.0020 ZZ -13.9958 + Octopole Moments (Debye-Ang^2) + XXX 4.3941 XXY 2.4976 XYY 1.6852 + YYY 0.5425 XXZ 0.0027 XYZ 0.0021 + YYZ 0.0006 XZZ 0.1959 YZZ 0.7820 + ZZZ -0.0015 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8345 XXXY 4.3845 XXYY -13.0646 + XYYY 3.2760 YYYY -21.2064 XXXZ 0.0025 + XXYZ 0.0024 XYYZ 0.0009 YYYZ 0.0007 + XXZZ -15.0276 XYZZ -0.1276 YYZZ -7.1985 + XZZZ -0.0013 YZZZ -0.0005 ZZZZ -21.1185 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5736273 0.9291329 0.9290888 5.6222139 -6.9798663 1.0730579 + 2 -2.3772272 -0.9024347 -0.9024387 -0.4790421 2.9639647 1.6971780 + 3 -0.0027822 -1.4989071 1.4989312 0.0002225 0.0025234 0.0000122 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5736273 0.9291329 0.9290888 5.6222139 -6.9798663 1.0730579 + 2 -2.3772272 -0.9024347 -0.9024387 -0.4790421 2.9639647 1.6971780 + 3 -0.0027822 -1.4989071 1.4989312 0.0002225 0.0025234 0.0000122 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9805955 -2.4171969 -2.4170459 -9.0915727 12.6533233 -2.7081033 + 2 6.0233969 2.4264324 2.4262753 0.7237768 -7.0344652 -4.5654162 + 3 0.0068521 4.0066762 -4.0070067 -0.0002556 -0.0062800 0.0000141 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4493598 0.1922664 0.1922622 -0.0029929 -0.1474097 0.2152338 + 2 -0.8142833 -0.2426671 -0.2426457 -0.0161394 0.8466344 0.4691010 + 3 -0.0009207 -0.4065202 0.4065542 -0.0000077 0.0008938 0.0000007 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166334 1.3286458 1.3285391 3.4322035 -5.5289365 1.4561816 + 2 -2.9298823 -1.3222993 -1.3221597 -0.2248769 3.3213415 2.4778767 + 3 -0.0032547 -2.1697620 2.1700425 0.0000381 0.0029630 -0.0000269 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166334 1.3286458 1.3285391 3.4322035 -5.5289365 1.4561816 + 2 -2.9298823 -1.3222993 -1.3221597 -0.2248769 3.3213415 2.4778767 + 3 -0.0032547 -2.1697620 2.1700425 0.0000381 0.0029630 -0.0000269 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589781 -0.0328440 -0.0328416 0.0399663 0.0031916 -0.0364505 + 2 0.0978500 0.0410289 0.0410247 -0.0036627 -0.0972937 -0.0789471 + 3 0.0001102 0.0686147 -0.0686221 0.0000020 -0.0001049 0.0000001 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000469 0.0000043 0.0000026 -0.0001819 0.0003023 -0.0000804 + 2 -0.0001459 0.0000601 0.0000560 0.0000557 0.0001817 -0.0002076 + 3 0.0000047 0.0001015 -0.0001009 -0.0000008 -0.0000047 0.0000002 + Max gradient component = 3.023E-04 + RMS gradient = 1.204E-04 + Gradient time: CPU 5.47 s wall 5.45 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0228199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2933379926 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.367672 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.099987 1.100314 + O ( 5) 0.961103 2.092385 2.093230 1.415742 + H ( 6) 2.839208 1.779505 1.779468 1.094679 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6856408778 1.42E-05 + 2 -115.6855677457 2.81E-06 + 3 -115.6855677546 2.22E-06 + 4 -115.6855677598 6.40E-07 + 5 -115.6855677603 1.80E-07 + 6 -115.6855677604 6.03E-08 + 7 -115.6855677603 1.04E-08 + 8 -115.6855677603 1.85E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 22.38 s wall 22.62 s + SCF energy in the final basis set = -115.6855677603 + Total energy in the final basis set = -115.6855677603 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.562 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.013 2.188 2.231 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.071 3.106 3.154 3.259 3.329 3.380 + 3.386 3.478 3.693 3.711 3.794 3.811 3.843 4.008 + 4.076 4.088 4.174 4.200 4.243 4.276 4.304 4.858 + 5.099 5.110 5.159 5.290 5.431 5.474 5.522 5.539 + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.169 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277809 + 2 H 0.137374 + 3 H 0.137330 + 4 C -0.346930 + 5 O -0.360352 + 6 H 0.154769 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8736 Y 1.5444 Z 0.0002 + Tot 1.7743 + Quadrupole Moments (Debye-Ang) + XX -13.1213 XY 2.3521 YY -12.4377 + XZ 0.0007 YZ 0.0004 ZZ -13.9948 + Octopole Moments (Debye-Ang^2) + XXX 4.3915 XXY 2.4971 XYY 1.6838 + YYY 0.5430 XXZ -0.0008 XYZ 0.0000 + YYZ 0.0004 XZZ 0.1946 YZZ 0.7825 + ZZZ 0.0013 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8266 XXXY 4.3843 XXYY -13.0629 + XYYY 3.2746 YYYY -21.2046 XXXZ -0.0005 + XXYZ -0.0004 XYYZ -0.0007 YYYZ 0.0010 + XXZZ -15.0264 XYZZ -0.1278 YYZZ -7.1975 + XZZZ -0.0021 YZZZ 0.0011 ZZZZ -21.1144 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5736619 0.9284673 0.9291596 5.6230711 -6.9801435 1.0731074 + 2 -2.3772356 -0.9032202 -0.9024367 -0.4784478 2.9641671 1.6971732 + 3 0.0000221 -1.5002111 1.4989191 0.0010076 0.0002651 -0.0000028 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5736619 0.9284673 0.9291596 5.6230711 -6.9801435 1.0731074 + 2 -2.3772356 -0.9032202 -0.9024367 -0.4784478 2.9641671 1.6971732 + 3 0.0000221 -1.5002111 1.4989191 0.0010076 0.0002651 -0.0000028 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9806593 -2.4126142 -2.4170587 -9.0954859 12.6525699 -2.7080704 + 2 6.0233722 2.4281842 2.4262605 0.7218338 -7.0340244 -4.5656264 + 3 0.0000131 4.0096859 -4.0071301 -0.0023628 0.0000564 -0.0002625 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4493548 0.1917154 0.1922556 -0.0025599 -0.1472853 0.2152291 + 2 -0.8142667 -0.2428442 -0.2426585 -0.0158982 0.8465397 0.4691278 + 3 -0.0000077 -0.4068320 0.4065643 0.0003048 -0.0000447 0.0000154 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166652 1.3253277 1.3284951 3.4347877 -5.5280557 1.4561103 + 2 -2.9298622 -1.3231959 -1.3221401 -0.2236742 3.3208104 2.4780620 + 3 -0.0000279 -2.1713327 2.1701592 0.0011966 -0.0002337 0.0002385 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166652 1.3253277 1.3284951 3.4347877 -5.5280557 1.4561103 + 2 -2.9298622 -1.3231959 -1.3221401 -0.2236742 3.3208104 2.4780620 + 3 -0.0000279 -2.1713327 2.1701592 0.0011966 -0.0002337 0.0002385 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589781 -0.0327340 -0.0328390 0.0398817 0.0031607 -0.0364475 + 2 0.0978484 0.0410579 0.0410241 -0.0037035 -0.0972748 -0.0789522 + 3 0.0000013 0.0686670 -0.0686251 -0.0000473 0.0000107 -0.0000067 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000445 0.0001621 0.0000126 -0.0003052 0.0002461 -0.0000712 + 2 -0.0001438 -0.0000182 0.0000494 0.0001101 0.0002181 -0.0002156 + 3 0.0000008 -0.0000229 -0.0001126 0.0000989 0.0000539 -0.0000181 + Max gradient component = 3.052E-04 + RMS gradient = 1.381E-04 + Gradient time: CPU 5.24 s wall 5.15 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0248199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2898264641 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.369517 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.100642 1.100314 + O ( 5) 0.961103 2.094075 2.093230 1.415742 + H ( 6) 2.839208 1.779431 1.779468 1.094679 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6854212912 2.10E-05 + 2 -115.6855677468 3.94E-06 + 3 -115.6855677557 4.08E-06 + 4 -115.6855677729 5.18E-07 + 5 -115.6855677732 2.18E-07 + 6 -115.6855677733 6.56E-08 + 7 -115.6855677733 1.15E-08 + 8 -115.6855677734 2.03E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 21.98 s wall 23.50 s + SCF energy in the final basis set = -115.6855677734 + Total energy in the final basis set = -115.6855677734 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.302 + 1.338 1.409 1.421 1.453 1.507 1.565 1.867 1.989 + 2.014 2.188 2.230 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 3.385 3.479 3.693 3.711 3.793 3.810 3.842 4.008 + 4.076 4.088 4.173 4.200 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.431 5.473 5.522 5.539 + 5.722 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.169 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277800 + 2 H 0.137289 + 3 H 0.137333 + 4 C -0.346963 + 5 O -0.360258 + 6 H 0.154799 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8731 Y 1.5442 Z -0.0002 + Tot 1.7739 + Quadrupole Moments (Debye-Ang) + XX -13.1192 XY 2.3513 YY -12.4389 + XZ -0.0007 YZ -0.0004 ZZ -13.9968 + Octopole Moments (Debye-Ang^2) + XXX 4.3968 XXY 2.4982 XYY 1.6867 + YYY 0.5420 XXZ 0.0008 XYZ 0.0000 + YYZ -0.0004 XZZ 0.1972 YZZ 0.7815 + ZZZ -0.0013 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8424 XXXY 4.3848 XXYY -13.0663 + XYYY 3.2775 YYYY -21.2083 XXXZ 0.0005 + XXYZ 0.0004 XYYZ 0.0007 YYYZ -0.0010 + XXZZ -15.0289 XYZZ -0.1273 YYZZ -7.1996 + XZZZ 0.0021 YZZZ -0.0011 ZZZZ -21.1225 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5735965 0.9297519 0.9290621 5.6213598 -6.9795857 1.0730084 + 2 -2.3772260 -0.9016527 -0.9024367 -0.4796370 2.9637697 1.6971828 + 3 -0.0000220 -1.4976262 1.4989191 -0.0010089 -0.0002647 0.0000028 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5735965 0.9297519 0.9290621 5.6213598 -6.9795857 1.0730084 + 2 -2.3772260 -0.9016527 -0.9024367 -0.4796370 2.9637697 1.6971828 + 3 -0.0000220 -1.4976262 1.4989191 -0.0010089 -0.0002647 0.0000028 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9805391 -2.4216172 -2.4171843 -9.0876706 12.6540691 -2.7081362 + 2 6.0234337 2.4245204 2.4264467 0.7257228 -7.0349176 -4.5652061 + 3 -0.0000132 4.0039909 -4.0065528 0.0023712 -0.0000581 0.0002619 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4493659 0.1928118 0.1922731 -0.0034244 -0.1475329 0.2152384 + 2 -0.8143020 -0.2424681 -0.2426542 -0.0163811 0.8467313 0.4690742 + 3 0.0000077 -0.4062415 0.4065101 -0.0003060 0.0000449 -0.0000153 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166048 1.3318495 1.3286899 3.4296262 -5.5298139 1.4562530 + 2 -2.9299062 -1.3212610 -1.3223185 -0.2260815 3.3218758 2.4776914 + 3 0.0000280 -2.1684675 2.1696453 -0.0012026 0.0002348 -0.0002380 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166048 1.3318495 1.3286899 3.4296262 -5.5298139 1.4562530 + 2 -2.9299062 -1.3212610 -1.3223185 -0.2260815 3.3218758 2.4776914 + 3 0.0000280 -2.1684675 2.1696453 -0.0012026 0.0002348 -0.0002380 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589783 -0.0329513 -0.0328465 0.0400506 0.0032224 -0.0364535 + 2 0.0978517 0.0409956 0.0410295 -0.0036219 -0.0973128 -0.0789421 + 3 -0.0000013 0.0685695 -0.0686116 0.0000475 -0.0000108 0.0000067 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000498 -0.0001553 -0.0000057 -0.0000584 0.0003589 -0.0000897 + 2 -0.0001489 0.0001342 0.0000667 0.0000013 0.0001463 -0.0001997 + 3 -0.0000008 0.0002252 -0.0000898 -0.0000989 -0.0000538 0.0000181 + Max gradient component = 3.589E-04 + RMS gradient = 1.384E-04 + Gradient time: CPU 5.42 s wall 5.42 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5501611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2898769429 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368512 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.100794 1.100314 + O ( 5) 0.961103 2.093551 2.093230 1.415742 + H ( 6) 2.839208 1.780331 1.779468 1.094679 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6855638383 9.67E-06 + 2 -115.6855676067 1.80E-06 + 3 -115.6855676104 1.50E-06 + 4 -115.6855676126 3.69E-07 + 5 -115.6855676128 8.45E-08 + 6 -115.6855676128 2.52E-08 + 7 -115.6855676128 8.53E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 19.52 s wall 21.18 s + SCF energy in the final basis set = -115.6855676128 + Total energy in the final basis set = -115.6855676128 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.507 1.565 1.867 1.989 + 2.013 2.188 2.230 2.352 2.390 2.473 2.766 2.904 + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 3.385 3.479 3.693 3.711 3.793 3.810 3.842 4.008 + 4.076 4.088 4.173 4.200 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.430 5.473 5.521 5.539 + 5.722 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.168 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277803 + 2 H 0.137225 + 3 H 0.137376 + 4 C -0.346921 + 5 O -0.360251 + 6 H 0.154769 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8730 Y 1.5443 Z -0.0004 + Tot 1.7740 + Quadrupole Moments (Debye-Ang) + XX -13.1210 XY 2.3516 YY -12.4375 + XZ 0.0007 YZ 0.0008 ZZ -13.9972 + Octopole Moments (Debye-Ang^2) + XXX 4.3965 XXY 2.4968 XYY 1.6844 + YYY 0.5393 XXZ -0.0013 XYZ -0.0008 + YYZ 0.0001 XZZ 0.1976 YZZ 0.7812 + ZZZ -0.0017 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8389 XXXY 4.3878 XXYY -13.0646 + XYYY 3.2794 YYYY -21.2106 XXXZ 0.0029 + XXYZ 0.0000 XYYZ 0.0000 YYYZ -0.0017 + XXZZ -15.0301 XYZZ -0.1268 YYZZ -7.1993 + XZZZ 0.0021 YZZZ -0.0017 ZZZZ -21.1243 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5736340 0.9283271 0.9291109 5.6228086 -6.9796658 1.0730531 + 2 -2.3772102 -0.9030014 -0.9023880 -0.4786540 2.9641369 1.6971166 + 3 0.0000020 -1.4972778 1.4989191 -0.0014779 -0.0001007 -0.0000647 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5736340 0.9283271 0.9291109 5.6228086 -6.9796658 1.0730531 + 2 -2.3772102 -0.9030014 -0.9023880 -0.4786540 2.9641369 1.6971166 + 3 0.0000020 -1.4972778 1.4989191 -0.0014779 -0.0001007 -0.0000647 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9806529 -2.4150599 -2.4171382 -9.0936367 12.6529458 -2.7077639 + 2 6.0234761 2.4304281 2.4264615 0.7202528 -7.0344834 -4.5661352 + 3 -0.0000628 4.0031491 -4.0060972 0.0039693 0.0000690 -0.0010273 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4493665 0.1920395 0.1922598 -0.0026842 -0.1474377 0.2151890 + 2 -0.8142973 -0.2430575 -0.2426657 -0.0157619 0.8466048 0.4691777 + 3 0.0000076 -0.4061083 0.4064678 -0.0005064 0.0000162 0.0001231 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166794 1.3274263 1.3286060 3.4334704 -5.5287227 1.4558995 + 2 -2.9299668 -1.3252166 -1.3223646 -0.2222470 3.3212151 2.4785800 + 3 0.0000567 -2.1680070 2.1692340 -0.0022501 0.0000165 0.0009499 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166794 1.3274263 1.3286060 3.4334704 -5.5287227 1.4558995 + 2 -2.9299668 -1.3252166 -1.3223646 -0.2222470 3.3212151 2.4785800 + 3 0.0000567 -2.1680070 2.1692340 -0.0022501 0.0000165 0.0009499 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589795 -0.0328056 -0.0328436 0.0399210 0.0031920 -0.0364432 + 2 0.0978526 0.0411111 0.0410313 -0.0037387 -0.0972859 -0.0789704 + 3 -0.0000014 0.0685472 -0.0685993 0.0000849 -0.0000027 -0.0000288 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000474 -0.0000726 -0.0000052 -0.0001208 0.0003116 -0.0000654 + 2 -0.0001456 0.0002638 0.0000745 -0.0001489 0.0001875 -0.0002313 + 3 0.0000020 0.0003032 -0.0000756 -0.0001802 -0.0000017 -0.0000478 + Max gradient component = 3.116E-04 + RMS gradient = 1.604E-04 + Gradient time: CPU 5.50 s wall 5.54 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5481611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2932876573 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368677 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.099834 1.100314 + O ( 5) 0.961103 2.092909 2.093230 1.415742 + H ( 6) 2.839208 1.778604 1.779468 1.094679 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6857222602 2.70E-05 + 2 -115.6855678038 3.74E-06 + 3 -115.6855678272 1.96E-06 + 4 -115.6855678317 7.05E-07 + 5 -115.6855678322 2.25E-07 + 6 -115.6855678323 7.34E-08 + 7 -115.6855678322 1.62E-08 + 8 -115.6855678322 2.40E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 22.26 s wall 23.18 s + SCF energy in the final basis set = -115.6855678322 + Total energy in the final basis set = -115.6855678322 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.562 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.014 2.188 2.230 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.072 3.106 3.154 3.258 3.329 3.380 + 3.386 3.479 3.693 3.711 3.794 3.811 3.843 4.008 + 4.076 4.088 4.174 4.200 4.243 4.276 4.304 4.858 + 5.099 5.110 5.159 5.290 5.431 5.474 5.522 5.540 + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.170 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277807 + 2 H 0.137438 + 3 H 0.137287 + 4 C -0.346972 + 5 O -0.360359 + 6 H 0.154799 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8737 Y 1.5442 Z 0.0004 + Tot 1.7742 + Quadrupole Moments (Debye-Ang) + XX -13.1196 XY 2.3517 YY -12.4391 + XZ -0.0007 YZ -0.0008 ZZ -13.9943 + Octopole Moments (Debye-Ang^2) + XXX 4.3917 XXY 2.4985 XYY 1.6860 + YYY 0.5457 XXZ 0.0013 XYZ 0.0008 + YYZ -0.0001 XZZ 0.1942 YZZ 0.7827 + ZZZ 0.0017 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8300 XXXY 4.3813 XXYY -13.0647 + XYYY 3.2727 YYYY -21.2022 XXXZ -0.0029 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0017 + XXZZ -15.0252 XYZZ -0.1283 YYZZ -7.1978 + XZZZ -0.0021 YZZZ 0.0017 ZZZZ -21.1127 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5736244 0.9298946 0.9291109 5.6216194 -6.9800632 1.0730627 + 2 -2.3772515 -0.9018688 -0.9024854 -0.4794332 2.9637993 1.6972395 + 3 -0.0000020 -1.5005609 1.4989191 0.0014783 0.0001006 0.0000648 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5736244 0.9298946 0.9291109 5.6216194 -6.9800632 1.0730627 + 2 -2.3772515 -0.9018688 -0.9024854 -0.4794332 2.9637993 1.6972395 + 3 -0.0000020 -1.5005609 1.4989191 0.0014783 0.0001006 0.0000648 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9805461 -2.4191826 -2.4171048 -9.0895103 12.6536947 -2.7084432 + 2 6.0233303 2.4222675 2.4262466 0.7273105 -7.0344583 -4.5646966 + 3 0.0000628 4.0105318 -4.0075863 -0.0039684 -0.0000683 0.0010284 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4493544 0.1924891 0.1922689 -0.0033016 -0.1473806 0.2152786 + 2 -0.8142714 -0.2422537 -0.2426471 -0.0165183 0.8466662 0.4690243 + 3 -0.0000076 -0.4069657 0.4066067 0.0005061 -0.0000163 -0.0001232 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0165911 1.3297585 1.3285791 3.4309377 -5.5291485 1.4564642 + 2 -2.9298020 -1.3192349 -1.3220947 -0.2275123 3.3214713 2.4771727 + 3 -0.0000567 -2.1717960 2.1705711 0.0022496 -0.0000170 -0.0009511 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0165911 1.3297585 1.3285791 3.4309377 -5.5291485 1.4564642 + 2 -2.9298020 -1.3192349 -1.3220947 -0.2275123 3.3214713 2.4771727 + 3 -0.0000567 -2.1717960 2.1705711 0.0022496 -0.0000170 -0.0009511 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589769 -0.0328800 -0.0328419 0.0400116 0.0031912 -0.0364578 + 2 0.0978475 0.0409423 0.0410223 -0.0035866 -0.0973017 -0.0789238 + 3 0.0000014 0.0686896 -0.0686375 -0.0000850 0.0000027 0.0000288 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000468 0.0000798 0.0000122 -0.0002432 0.0002936 -0.0000955 + 2 -0.0001471 -0.0001475 0.0000416 0.0002601 0.0001769 -0.0001839 + 3 -0.0000020 -0.0001013 -0.0001269 0.0001806 0.0000017 0.0000479 + Max gradient component = 2.936E-04 + RMS gradient = 1.495E-04 + Gradient time: CPU 5.54 s wall 5.46 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8965435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2887514303 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368973 + H ( 3) 2.368594 1.792087 + C ( 4) 1.961906 1.101128 1.100314 + O ( 5) 0.961103 2.093658 2.093230 1.415742 + H ( 6) 2.839208 1.779971 1.779468 1.094679 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6853655609 3.32E-05 + 2 -115.6855672736 4.77E-06 + 3 -115.6855673090 2.42E-06 + 4 -115.6855673162 7.33E-07 + 5 -115.6855673167 2.39E-07 + 6 -115.6855673168 8.64E-08 + 7 -115.6855673168 1.98E-08 + 8 -115.6855673168 3.07E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 22.18 s wall 24.53 s + SCF energy in the final basis set = -115.6855673168 + Total energy in the final basis set = -115.6855673168 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.507 1.565 1.867 1.989 + 2.013 2.188 2.230 2.352 2.390 2.473 2.766 2.904 + 3.054 3.068 3.071 3.105 3.154 3.259 3.329 3.380 + 3.385 3.478 3.693 3.710 3.793 3.810 3.842 4.008 + 4.076 4.088 4.173 4.200 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.430 5.473 5.521 5.539 + 5.722 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.168 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277819 + 2 H 0.137162 + 3 H 0.137336 + 4 C -0.346864 + 5 O -0.360267 + 6 H 0.154814 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8729 Y 1.5438 Z -0.0005 + Tot 1.7735 + Quadrupole Moments (Debye-Ang) + XX -13.1215 XY 2.3524 YY -12.4396 + XZ 0.0008 YZ -0.0003 ZZ -13.9954 + Octopole Moments (Debye-Ang^2) + XXX 4.3979 XXY 2.4963 XYY 1.6867 + YYY 0.5405 XXZ -0.0024 XYZ 0.0004 + YYZ -0.0018 XZZ 0.1957 YZZ 0.7822 + ZZZ -0.0040 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8424 XXXY 4.3875 XXYY -13.0668 + XYYY 3.2784 YYYY -21.2102 XXXZ 0.0066 + XXYZ -0.0013 XYYZ 0.0020 YYYZ -0.0033 + XXZZ -15.0296 XYZZ -0.1277 YYZZ -7.2008 + XZZZ 0.0046 YZZZ -0.0020 ZZZZ -21.1281 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5736071 0.9278197 0.9291109 5.6232211 -6.9795997 1.0730551 + 2 -2.3772289 -0.9007971 -0.9024367 -0.4805183 2.9638676 1.6971133 + 3 0.0000120 -1.4977109 1.4988218 -0.0012448 0.0001100 0.0000119 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5736071 0.9278197 0.9291109 5.6232211 -6.9795997 1.0730551 + 2 -2.3772289 -0.9007971 -0.9024367 -0.4805183 2.9638676 1.6971133 + 3 0.0000120 -1.4977109 1.4988218 -0.0012448 0.0001100 0.0000119 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9805467 -2.4138765 -2.4168921 -9.0945337 12.6528134 -2.7080578 + 2 6.0233434 2.4227544 2.4258497 0.7276213 -7.0342753 -4.5652935 + 3 -0.0000895 4.0072826 -4.0077275 0.0003245 0.0003085 -0.0000985 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4493600 0.1919075 0.1922289 -0.0025504 -0.1474447 0.2152186 + 2 -0.8142794 -0.2422332 -0.2425889 -0.0166416 0.8466456 0.4690974 + 3 0.0000109 -0.4065044 0.4066447 -0.0001258 -0.0000503 0.0000249 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166032 1.3268124 1.3284052 3.4338835 -5.5286502 1.4561522 + 2 -2.9298307 -1.3204220 -1.3218068 -0.2270080 3.3212431 2.4778245 + 3 0.0000687 -2.1711684 2.1707683 0.0006319 -0.0003663 0.0000659 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166032 1.3268124 1.3284052 3.4338835 -5.5286502 1.4561522 + 2 -2.9298307 -1.3204220 -1.3218068 -0.2270080 3.3212431 2.4778245 + 3 0.0000687 -2.1711684 2.1707683 0.0006319 -0.0003663 0.0000659 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589781 -0.0327835 -0.0328380 0.0399014 0.0031924 -0.0364504 + 2 0.0978489 0.0409576 0.0410152 -0.0035801 -0.0972938 -0.0789478 + 3 -0.0000018 0.0686346 -0.0686473 0.0000039 0.0000129 -0.0000023 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000455 -0.0001202 0.0000148 -0.0000780 0.0003112 -0.0000823 + 2 -0.0001467 0.0002597 0.0000324 -0.0001266 0.0001873 -0.0002062 + 3 0.0000003 0.0005336 -0.0001400 -0.0004104 0.0000147 0.0000018 + Max gradient component = 5.336E-04 + RMS gradient = 2.086E-04 + Gradient time: CPU 5.45 s wall 5.47 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8945435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2944165240 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368217 + H ( 3) 2.368594 1.790087 + C ( 4) 1.961906 1.099500 1.100314 + O ( 5) 0.961103 2.092802 2.093230 1.415742 + H ( 6) 2.839208 1.778965 1.779468 1.094679 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6858195313 4.21E-05 + 2 -115.6855676274 6.10E-06 + 3 -115.6855676863 2.99E-06 + 4 -115.6855676975 8.29E-07 + 5 -115.6855676983 2.94E-07 + 6 -115.6855676984 1.12E-07 + 7 -115.6855676984 2.66E-08 + 8 -115.6855676984 3.87E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 22.59 s wall 22.76 s + SCF energy in the final basis set = -115.6855676984 + Total energy in the final basis set = -115.6855676984 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.562 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.127 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.014 2.188 2.231 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 3.386 3.479 3.693 3.711 3.794 3.811 3.842 4.008 + 4.076 4.089 4.173 4.200 4.243 4.276 4.304 4.858 + 5.099 5.110 5.159 5.290 5.431 5.475 5.522 5.540 + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.170 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277791 + 2 H 0.137501 + 3 H 0.137327 + 4 C -0.347029 + 5 O -0.360344 + 6 H 0.154754 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8738 Y 1.5447 Z 0.0005 + Tot 1.7747 + Quadrupole Moments (Debye-Ang) + XX -13.1190 XY 2.3510 YY -12.4370 + XZ -0.0008 YZ 0.0003 ZZ -13.9961 + Octopole Moments (Debye-Ang^2) + XXX 4.3903 XXY 2.4989 XYY 1.6837 + YYY 0.5445 XXZ 0.0023 XYZ -0.0004 + YYZ 0.0018 XZZ 0.1961 YZZ 0.7817 + ZZZ 0.0040 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8266 XXXY 4.3816 XXYY -13.0625 + XYYY 3.2737 YYYY -21.2026 XXXZ -0.0066 + XXYZ 0.0013 XYYZ -0.0020 YYYZ 0.0033 + XXZZ -15.0257 XYZZ -0.1274 YYZZ -7.1963 + XZZZ -0.0046 YZZZ 0.0020 ZZZZ -21.1088 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5736512 0.9304046 0.9291109 5.6212045 -6.9801294 1.0730607 + 2 -2.3772328 -0.9040802 -0.9024367 -0.4775620 2.9640689 1.6972428 + 3 -0.0000120 -1.5001281 1.4990167 0.0012457 -0.0001103 -0.0000120 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5736512 0.9304046 0.9291109 5.6212045 -6.9801294 1.0730607 + 2 -2.3772328 -0.9040802 -0.9024367 -0.4775620 2.9640689 1.6972428 + 3 -0.0000120 -1.5001281 1.4990167 0.0012457 -0.0001103 -0.0000120 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9806523 -2.4203702 -2.4173511 -9.0886102 12.6538280 -2.7081488 + 2 6.0234630 2.4299574 2.4268584 0.7199280 -7.0346675 -4.5655394 + 3 0.0000896 4.0063893 -4.0059531 -0.0003167 -0.0003079 0.0000987 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4493608 0.1926215 0.1922998 -0.0034357 -0.1473737 0.2152489 + 2 -0.8142894 -0.2430799 -0.2427240 -0.0156369 0.8466255 0.4691046 + 3 -0.0000109 -0.4065683 0.4064295 0.0001244 0.0000503 -0.0000249 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166673 1.3303743 1.3287800 3.4305236 -5.5292217 1.4562112 + 2 -2.9299382 -1.3240384 -1.3226525 -0.2227443 3.3214440 2.4779292 + 3 -0.0000687 -2.1686276 2.1690340 -0.0006377 0.0003660 -0.0000659 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166673 1.3303743 1.3287800 3.4305236 -5.5292217 1.4562112 + 2 -2.9299382 -1.3240384 -1.3226525 -0.2227443 3.3214440 2.4779292 + 3 -0.0000687 -2.1686276 2.1690340 -0.0006377 0.0003660 -0.0000659 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589783 -0.0329022 -0.0328475 0.0400313 0.0031908 -0.0364506 + 2 0.0978513 0.0410963 0.0410385 -0.0037457 -0.0972939 -0.0789464 + 3 0.0000018 0.0686020 -0.0685894 -0.0000038 -0.0000129 0.0000023 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000488 0.0001279 -0.0000079 -0.0002866 0.0002940 -0.0000786 + 2 -0.0001460 -0.0001447 0.0000837 0.0002391 0.0001771 -0.0002091 + 3 -0.0000003 -0.0003326 -0.0000623 0.0004118 -0.0000148 -0.0000019 + Max gradient component = 4.118E-04 + RMS gradient = 1.914E-04 + Gradient time: CPU 5.51 s wall 5.54 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6625654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.3022141610 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.960976 1.100642 1.100642 + O ( 5) 0.961103 2.093230 2.093230 1.414747 + H ( 6) 2.839208 1.779468 1.779468 1.095069 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.93E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6853783087 5.87E-05 + 2 -115.6855672216 1.00E-05 + 3 -115.6855672952 9.41E-06 + 4 -115.6855673839 1.73E-06 + 5 -115.6855673866 3.50E-07 + 6 -115.6855673868 1.56E-07 + 7 -115.6855673868 1.92E-08 + 8 -115.6855673869 3.87E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 22.29 s wall 23.79 s + SCF energy in the final basis set = -115.6855673869 + Total energy in the final basis set = -115.6855673869 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.136 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.194 1.272 1.302 + 1.338 1.409 1.421 1.453 1.507 1.565 1.867 1.989 + 2.014 2.189 2.231 2.352 2.390 2.473 2.766 2.905 + 3.054 3.069 3.072 3.105 3.153 3.258 3.328 3.381 + 3.386 3.479 3.693 3.711 3.793 3.810 3.842 4.008 + 4.076 4.088 4.173 4.200 4.242 4.276 4.301 4.857 + 5.099 5.110 5.159 5.290 5.432 5.473 5.521 5.540 + 5.724 5.859 6.427 6.929 7.098 7.119 7.144 7.418 + 7.551 24.169 49.750 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277850 + 2 H 0.137225 + 3 H 0.137225 + 4 C -0.347294 + 5 O -0.359688 + 6 H 0.154683 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8693 Y 1.5440 Z 0.0000 + Tot 1.7719 + Quadrupole Moments (Debye-Ang) + XX -13.1207 XY 2.3520 YY -12.4403 + XZ 0.0000 YZ 0.0000 ZZ -13.9978 + Octopole Moments (Debye-Ang^2) + XXX 4.3857 XXY 2.4978 XYY 1.6852 + YYY 0.5428 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1962 YZZ 0.7801 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.7950 XXXY 4.3843 XXYY -13.0601 + XYYY 3.2754 YYYY -21.2158 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0236 XYZZ -0.1265 YYZZ -7.2021 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1289 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5739837 0.9299651 0.9299651 5.6295013 -6.9892016 1.0737537 + 2 -2.3774597 -0.9018417 -0.9018417 -0.4800610 2.9654055 1.6957987 + 3 0.0000000 -1.4979102 1.4979102 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5739837 0.9299651 0.9299651 5.6295013 -6.9892016 1.0737537 + 2 -2.3774597 -0.9018417 -0.9018417 -0.4800610 2.9654055 1.6957987 + 3 0.0000000 -1.4979102 1.4979102 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9815974 -2.4215906 -2.4215907 -9.0933550 12.6668437 -2.7119048 + 2 6.0241940 2.4247299 2.4247299 0.7255023 -7.0373010 -4.5618552 + 3 -0.0000002 4.0041517 -4.0041516 -0.0000002 0.0000003 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4494839 0.1927506 0.1927506 -0.0035677 -0.1480942 0.2156446 + 2 -0.8143467 -0.2424392 -0.2424392 -0.0161988 0.8467818 0.4686421 + 3 0.0000000 -0.4061778 0.4061778 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0172087 1.3316939 1.3316940 3.4279769 -5.5329701 1.4588140 + 2 -2.9303700 -1.3213189 -1.3213188 -0.2254875 3.3225935 2.4759017 + 3 0.0000002 -2.1684132 2.1684132 0.0000001 -0.0000003 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0172087 1.3316939 1.3316940 3.4279769 -5.5329701 1.4588140 + 2 -2.9303700 -1.3213189 -1.3213188 -0.2254875 3.3225935 2.4759017 + 3 0.0000002 -2.1684132 2.1684132 0.0000001 -0.0000003 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589897 -0.0329390 -0.0329390 0.0401880 0.0032299 -0.0365296 + 2 0.0978548 0.0409890 0.0409890 -0.0036646 -0.0973039 -0.0788644 + 3 -0.0000000 0.0685549 -0.0685549 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000892 -0.0001201 -0.0001201 0.0007435 -0.0001922 -0.0002220 + 2 -0.0001276 0.0001192 0.0001192 0.0000904 0.0001759 -0.0003772 + 3 -0.0000000 0.0002054 -0.0002054 -0.0000000 0.0000000 0.0000000 + Max gradient component = 7.435E-04 + RMS gradient = 2.341E-04 + Gradient time: CPU 5.62 s wall 5.56 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6645654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2809652534 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.962835 1.099987 1.099987 + O ( 5) 0.961103 2.093230 2.093230 1.416737 + H ( 6) 2.839208 1.779468 1.779468 1.094290 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.95E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6856988593 1.03E-04 + 2 -115.6855662169 1.79E-05 + 3 -115.6855663986 1.74E-05 + 4 -115.6855666938 2.88E-06 + 5 -115.6855667014 5.12E-07 + 6 -115.6855667018 2.45E-07 + 7 -115.6855667018 2.88E-08 + 8 -115.6855667018 5.41E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 22.21 s wall 23.26 s + SCF energy in the final basis set = -115.6855667018 + Total energy in the final basis set = -115.6855667018 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.417 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.562 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.127 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.988 + 2.013 2.188 2.230 2.352 2.390 2.473 2.766 2.904 + 3.053 3.067 3.071 3.106 3.154 3.259 3.329 3.379 + 3.385 3.478 3.693 3.711 3.794 3.812 3.843 4.008 + 4.076 4.088 4.173 4.200 4.243 4.276 4.305 4.859 + 5.099 5.110 5.159 5.290 5.429 5.474 5.522 5.539 + 5.721 5.857 6.422 6.929 7.097 7.119 7.143 7.418 + 7.551 24.169 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277760 + 2 H 0.137438 + 3 H 0.137438 + 4 C -0.346600 + 5 O -0.360921 + 6 H 0.154884 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8774 Y 1.5445 Z 0.0000 + Tot 1.7763 + Quadrupole Moments (Debye-Ang) + XX -13.1198 XY 2.3514 YY -12.4363 + XZ 0.0000 YZ 0.0000 ZZ -13.9937 + Octopole Moments (Debye-Ang^2) + XXX 4.4025 XXY 2.4975 XYY 1.6852 + YYY 0.5421 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1956 YZZ 0.7838 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8740 XXXY 4.3848 XXYY -13.0691 + XYYY 3.2766 YYYY -21.1971 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0318 XYZZ -0.1286 YYZZ -7.1950 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1081 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5732750 0.9282538 0.9282538 5.6149553 -6.9705470 1.0723590 + 2 -2.3770024 -0.9030309 -0.9030309 -0.4780274 2.9625350 1.6985566 + 3 0.0000000 -1.4999268 1.4999268 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5732750 0.9282538 0.9282538 5.6149553 -6.9705470 1.0723590 + 2 -2.3770024 -0.9030309 -0.9030309 -0.4780274 2.9625350 1.6985566 + 3 0.0000000 -1.4999268 1.4999268 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9796019 -2.4126423 -2.4126423 -9.0898329 12.6398072 -2.7042916 + 2 6.0226156 2.4279735 2.4279735 0.7220569 -7.0316493 -4.5689702 + 3 -0.0000000 4.0095224 -4.0095224 -0.0000000 0.0000000 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4492373 0.1917766 0.1917766 -0.0024152 -0.1467221 0.2148215 + 2 -0.8142225 -0.2428730 -0.2428730 -0.0160803 0.8464897 0.4695591 + 3 0.0000000 -0.4068956 0.4068956 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0160614 1.3254849 1.3254849 3.4364454 -5.5248971 1.4535432 + 2 -2.9294013 -1.3231372 -1.3231372 -0.2242678 3.3200970 2.4798464 + 3 0.0000000 -2.1713848 2.1713848 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0160614 1.3254849 1.3254849 3.4364454 -5.5248971 1.4535432 + 2 -2.9294013 -1.3231372 -1.3231372 -0.2242678 3.3200970 2.4798464 + 3 0.0000000 -2.1713848 2.1713848 0.0000000 -0.0000000 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589666 -0.0327463 -0.0327463 0.0397441 0.0031531 -0.0363712 + 2 0.0978454 0.0410645 0.0410645 -0.0036609 -0.0972838 -0.0790297 + 3 -0.0000000 0.0686816 -0.0686816 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000053 0.0001268 0.0001268 -0.0011033 0.0007941 0.0000609 + 2 -0.0001651 -0.0000031 -0.0000031 0.0000205 0.0001887 -0.0000377 + 3 -0.0000000 -0.0000032 0.0000032 -0.0000000 0.0000000 0.0000000 + Max gradient component = 1.103E-03 + RMS gradient = 3.290E-04 + Gradient time: CPU 5.46 s wall 5.42 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0220421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2906742456 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961537 1.099834 1.099834 + O ( 5) 0.961103 2.093230 2.093230 1.415844 + H ( 6) 2.839208 1.779468 1.779468 1.095600 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6854979104 6.24E-05 + 2 -115.6855666015 1.04E-05 + 3 -115.6855666903 9.18E-06 + 4 -115.6855667719 1.97E-06 + 5 -115.6855667756 3.22E-07 + 6 -115.6855667757 1.34E-07 + 7 -115.6855667757 2.41E-08 + 8 -115.6855667756 2.78E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 21.92 s wall 23.56 s + SCF energy in the final basis set = -115.6855667756 + Total energy in the final basis set = -115.6855667756 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.562 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.127 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.452 1.508 1.566 1.867 1.988 + 2.014 2.188 2.230 2.351 2.391 2.473 2.766 2.905 + 3.054 3.068 3.071 3.106 3.153 3.258 3.329 3.379 + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.008 + 4.076 4.088 4.173 4.200 4.243 4.275 4.304 4.858 + 5.099 5.110 5.159 5.290 5.431 5.475 5.521 5.540 + 5.723 5.857 6.424 6.929 7.097 7.119 7.144 7.418 + 7.551 24.169 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277742 + 2 H 0.137417 + 3 H 0.137417 + 4 C -0.346975 + 5 O -0.360268 + 6 H 0.154667 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8735 Y 1.5454 Z 0.0000 + Tot 1.7752 + Quadrupole Moments (Debye-Ang) + XX -13.1200 XY 2.3493 YY -12.4402 + XZ 0.0000 YZ 0.0000 ZZ -13.9935 + Octopole Moments (Debye-Ang^2) + XXX 4.3941 XXY 2.4950 XYY 1.6870 + YYY 0.5302 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1929 YZZ 0.7785 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8349 XXXY 4.3830 XXYY -13.0681 + XYYY 3.2811 YYYY -21.2150 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0228 XYZZ -0.1263 YYZZ -7.1993 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1069 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5738578 0.9297056 0.9297056 5.6211901 -6.9784246 1.0716811 + 2 -2.3770988 -0.9020456 -0.9020456 -0.4825690 2.9685572 1.6952019 + 3 0.0000000 -1.5003975 1.5003975 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5738578 0.9297056 0.9297056 5.6211901 -6.9784246 1.0716811 + 2 -2.3770988 -0.9020456 -0.9020456 -0.4825690 2.9685572 1.6952019 + 3 0.0000000 -1.5003975 1.5003975 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9796829 -2.4193696 -2.4193696 -9.0887014 12.6513043 -2.7035465 + 2 6.0233873 2.4230069 2.4230069 0.7405623 -7.0474763 -4.5624872 + 3 -0.0000000 4.0110473 -4.0110473 -0.0000000 -0.0000000 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4492577 0.1925416 0.1925416 -0.0031942 -0.1473121 0.2146807 + 2 -0.8143474 -0.2423163 -0.2423163 -0.0171846 0.8474548 0.4687098 + 3 0.0000000 -0.4070294 0.4070294 0.0000000 0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0156373 1.3300749 1.3300749 3.4305640 -5.5283828 1.4533063 + 2 -2.9299323 -1.3197464 -1.3197464 -0.2361979 3.3288952 2.4767278 + 3 0.0000000 -2.1724150 2.1724150 0.0000000 0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0156373 1.3300749 1.3300749 3.4305640 -5.5283828 1.4533063 + 2 -2.9299323 -1.3197464 -1.3197464 -0.2361979 3.3288952 2.4767278 + 3 0.0000000 -2.1724150 2.1724150 0.0000000 0.0000000 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589473 -0.0328944 -0.0328944 0.0399935 0.0031954 -0.0363474 + 2 0.0978529 0.0409550 0.0409550 -0.0034593 -0.0974232 -0.0788805 + 3 -0.0000000 0.0687126 -0.0687126 -0.0000000 -0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001226 0.0000580 0.0000580 -0.0001479 0.0003802 -0.0002257 + 2 -0.0001383 -0.0001463 -0.0001463 0.0011514 0.0000076 -0.0007281 + 3 -0.0000000 -0.0000819 0.0000819 -0.0000000 0.0000000 0.0000000 + Max gradient component = 1.151E-03 + RMS gradient = 3.473E-04 + Gradient time: CPU 4.75 s wall 4.88 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0200421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2924847668 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.962274 1.100794 1.100794 + O ( 5) 0.961103 2.093230 2.093230 1.415641 + H ( 6) 2.839208 1.779468 1.779468 1.093758 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6855795735 7.90E-05 + 2 -115.6855667487 1.11E-05 + 3 -115.6855669592 4.24E-06 + 4 -115.6855669835 5.94E-07 + 5 -115.6855669841 2.76E-07 + 6 -115.6855669842 1.35E-07 + 7 -115.6855669842 2.71E-08 + 8 -115.6855669842 8.81E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 21.75 s wall 23.74 s + SCF energy in the final basis set = -115.6855669842 + Total energy in the final basis set = -115.6855669842 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.524 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.194 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.013 2.188 2.231 2.352 2.389 2.473 2.766 2.905 + 3.054 3.068 3.071 3.105 3.154 3.259 3.328 3.380 + 3.385 3.479 3.693 3.711 3.794 3.810 3.843 4.008 + 4.076 4.088 4.174 4.200 4.242 4.277 4.303 4.858 + 5.099 5.110 5.159 5.290 5.430 5.473 5.523 5.539 + 5.723 5.859 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.169 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277868 + 2 H 0.137246 + 3 H 0.137246 + 4 C -0.346919 + 5 O -0.360342 + 6 H 0.154901 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8732 Y 1.5431 Z 0.0000 + Tot 1.7730 + Quadrupole Moments (Debye-Ang) + XX -13.1205 XY 2.3541 YY -12.4364 + XZ 0.0000 YZ 0.0000 ZZ -13.9980 + Octopole Moments (Debye-Ang^2) + XXX 4.3942 XXY 2.5003 XYY 1.6834 + YYY 0.5548 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1988 YZZ 0.7855 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8341 XXXY 4.3861 XXYY -13.0611 + XYYY 3.2709 YYYY -21.1979 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0325 XYZZ -0.1288 YYZZ -7.1978 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1301 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5734005 0.9285163 0.9285163 5.6232237 -6.9812950 1.0744391 + 2 -2.3773625 -0.9028248 -0.9028248 -0.4755225 2.9593763 1.6991582 + 3 0.0000000 -1.4974412 1.4974412 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5734005 0.9285163 0.9285163 5.6232237 -6.9812950 1.0744391 + 2 -2.3773625 -0.9028248 -0.9028248 -0.4755225 2.9593763 1.6991582 + 3 0.0000000 -1.4974412 1.4974412 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9815172 -2.4148731 -2.4148731 -9.0944184 12.6553139 -2.7126665 + 2 6.0234176 2.4296932 2.4296932 0.7069942 -7.0214535 -4.5683446 + 3 0.0000000 4.0026342 -4.0026342 -0.0000000 0.0000000 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4494633 0.1919871 0.1919871 -0.0027935 -0.1475047 0.2157874 + 2 -0.8142211 -0.2429954 -0.2429954 -0.0150945 0.8458151 0.4694912 + 3 -0.0000000 -0.4060446 0.4060446 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0176342 1.3271100 1.3271100 3.4338308 -5.5294766 1.4590599 + 2 -2.9298355 -1.3247089 -1.3247089 -0.2135544 3.3137831 2.4790246 + 3 -0.0000000 -2.1673887 2.1673887 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0176342 1.3271100 1.3271100 3.4338308 -5.5294766 1.4590599 + 2 -2.9298355 -1.3247089 -1.3247089 -0.2135544 3.3137831 2.4790246 + 3 -0.0000000 -2.1673887 2.1673887 0.0000000 -0.0000000 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0590091 -0.0327912 -0.0327912 0.0399396 0.0031876 -0.0365538 + 2 0.0978472 0.0410985 0.0410985 -0.0038661 -0.0971642 -0.0790138 + 3 0.0000000 0.0685242 -0.0685242 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000283 -0.0000508 -0.0000508 -0.0002179 0.0002251 0.0000661 + 2 -0.0001544 0.0002626 0.0002626 -0.0010433 0.0003569 0.0003156 + 3 -0.0000000 0.0002838 -0.0002838 -0.0000000 0.0000000 0.0000000 + Max gradient component = 1.043E-03 + RMS gradient = 3.115E-04 + Gradient time: CPU 5.02 s wall 5.04 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0010000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2915792922 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.099500 1.101128 + O ( 5) 0.961103 2.093230 2.093230 1.415742 + H ( 6) 2.839208 1.779468 1.779468 1.094679 2.028409 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6855617801 5.61E-05 + 2 -115.6855668095 8.37E-06 + 3 -115.6855669299 3.13E-06 + 4 -115.6855669437 4.37E-07 + 5 -115.6855669441 1.61E-07 + 6 -115.6855669442 8.56E-08 + 7 -115.6855669441 2.06E-08 + 8 -115.6855669441 9.27E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 22.52 s wall 23.07 s + SCF energy in the final basis set = -115.6855669441 + Total energy in the final basis set = -115.6855669441 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.014 2.188 2.230 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.008 + 4.076 4.088 4.173 4.200 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.431 5.474 5.522 5.539 + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.169 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277805 + 2 H 0.137480 + 3 H 0.137183 + 4 C -0.346947 + 5 O -0.360305 + 6 H 0.154784 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8733 Y 1.5443 Z 0.0017 + Tot 1.7741 + Quadrupole Moments (Debye-Ang) + XX -13.1203 XY 2.3517 YY -12.4383 + XZ -0.0022 YZ 0.0022 ZZ -13.9958 + Octopole Moments (Debye-Ang^2) + XXX 4.3941 XXY 2.4976 XYY 1.6852 + YYY 0.5425 XXZ -0.0025 XYZ -0.0027 + YYZ -0.0033 XZZ 0.1959 YZZ 0.7820 + ZZZ -0.0110 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8345 XXXY 4.3846 XXYY -13.0646 + XYYY 3.2760 YYYY -21.2064 XXXZ -0.0009 + XXYZ 0.0046 XYYZ 0.0011 YYYZ 0.0058 + XXZZ -15.0276 XYZZ -0.1276 YYZZ -7.1986 + XZZZ 0.0045 YZZZ 0.0039 ZZZZ -21.1185 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5736290 0.9301205 0.9281039 5.6222070 -6.9798596 1.0730572 + 2 -2.3772308 -0.9039167 -0.9009605 -0.4790362 2.9639677 1.6971764 + 3 0.0002225 -1.5001648 1.4976744 -0.0037497 0.0047369 0.0012808 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5736290 0.9301205 0.9281039 5.6222070 -6.9798596 1.0730572 + 2 -2.3772308 -0.9039167 -0.9009605 -0.4790362 2.9639677 1.6971764 + 3 0.0002225 -1.5001648 1.4976744 -0.0037497 0.0047369 0.0012808 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9805993 -2.4203588 -2.4138860 -9.0915630 12.6533111 -2.7081026 + 2 6.0234028 2.4305026 2.4222093 0.7237706 -7.0344717 -4.5654136 + 3 -0.0003790 4.0076007 -4.0060756 0.0165115 -0.0119345 -0.0057230 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4493604 0.1926619 0.1918669 -0.0029934 -0.1474088 0.2152337 + 2 -0.8142844 -0.2431457 -0.2421673 -0.0161388 0.8466356 0.4691006 + 3 0.0000036 -0.4066840 0.4063890 -0.0009894 0.0006620 0.0006188 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166351 1.3305953 1.3265898 3.4322001 -5.5289316 1.4561816 + 2 -2.9298841 -1.3246828 -1.3197778 -0.2248754 3.3213443 2.4778758 + 3 0.0001541 -2.1696981 2.1701017 -0.0109364 0.0065249 0.0038539 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166351 1.3305953 1.3265898 3.4322001 -5.5289316 1.4561816 + 2 -2.9298841 -1.3246828 -1.3197778 -0.2248754 3.3213443 2.4778758 + 3 0.0001541 -2.1696981 2.1701017 -0.0109364 0.0065249 0.0038539 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589782 -0.0329161 -0.0327696 0.0399664 0.0031915 -0.0364505 + 2 0.0978501 0.0411197 0.0409341 -0.0036630 -0.0972938 -0.0789471 + 3 -0.0000019 0.0686357 -0.0686011 0.0001935 -0.0001014 -0.0001248 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000472 0.0001028 -0.0000950 -0.0001828 0.0003027 -0.0000805 + 2 -0.0001464 -0.0001229 0.0002378 0.0000572 0.0001821 -0.0002079 + 3 -0.0000008 -0.0003107 -0.0005116 0.0010295 -0.0001121 -0.0000943 + Max gradient component = 1.029E-03 + RMS gradient = 3.132E-04 + Gradient time: CPU 5.18 s wall 5.16 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7458617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2784014554 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.100314 1.100314 + O ( 5) 0.960671 2.094075 2.094075 1.416737 + H ( 6) 2.839208 1.779468 1.779468 1.094679 2.029314 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.95E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6856462752 6.32E-05 + 2 -115.6855663717 8.92E-06 + 3 -115.6855664861 3.40E-06 + 4 -115.6855664994 5.25E-07 + 5 -115.6855664999 3.08E-07 + 6 -115.6855665000 5.03E-08 + 7 -115.6855664999 2.46E-08 + 8 -115.6855664999 9.71E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 22.28 s wall 22.60 s + SCF energy in the final basis set = -115.6855664999 + Total energy in the final basis set = -115.6855664999 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.524 -0.508 -0.417 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.519 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.127 1.155 1.193 1.272 1.302 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.013 2.188 2.230 2.352 2.390 2.473 2.766 2.904 + 3.053 3.068 3.071 3.105 3.153 3.258 3.328 3.380 + 3.385 3.478 3.693 3.710 3.793 3.811 3.842 4.008 + 4.076 4.088 4.173 4.200 4.242 4.276 4.303 4.858 + 5.098 5.110 5.159 5.290 5.431 5.474 5.522 5.539 + 5.721 5.857 6.422 6.929 7.098 7.120 7.143 7.417 + 7.551 24.167 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277642 + 2 H 0.137423 + 3 H 0.137423 + 4 C -0.346702 + 5 O -0.360639 + 6 H 0.154852 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8783 Y 1.5444 Z 0.0000 + Tot 1.7767 + Quadrupole Moments (Debye-Ang) + XX -13.1222 XY 2.3512 YY -12.4377 + XZ 0.0000 YZ 0.0000 ZZ -13.9955 + Octopole Moments (Debye-Ang^2) + XXX 4.3652 XXY 2.4987 XYY 1.6774 + YYY 0.5430 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1865 YZZ 0.7832 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8842 XXXY 4.3871 XXYY -13.0703 + XYYY 3.2785 YYYY -21.2028 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0338 XYZZ -0.1280 YYZZ -7.1973 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1158 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5725165 0.9288320 0.9288320 5.6128965 -6.9707116 1.0726675 + 2 -2.3801812 -0.9022381 -0.9022381 -0.4776088 2.9653984 1.6968679 + 3 0.0000000 -1.4986545 1.4986545 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5725165 0.9288320 0.9288320 5.6128965 -6.9707116 1.0726675 + 2 -2.3801812 -0.9022381 -0.9022381 -0.4776088 2.9653984 1.6968679 + 3 0.0000000 -1.4986545 1.4986545 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9755981 -2.4175496 -2.4175500 -9.0777431 12.6458014 -2.7085568 + 2 6.0288489 2.4260234 2.4260234 0.7223610 -7.0384562 -4.5648004 + 3 -0.0000002 4.0063297 -4.0063297 0.0000000 0.0000003 -0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4487875 0.1923715 0.1923716 -0.0037904 -0.1475286 0.2153633 + 2 -0.8152989 -0.2426686 -0.2426686 -0.0161432 0.8476647 0.4691147 + 3 0.0000000 -0.4065503 0.4065503 -0.0000000 -0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0134589 1.3291615 1.3291618 3.4279454 -5.5296846 1.4568747 + 2 -2.9318544 -1.3220804 -1.3220804 -0.2248280 3.3232812 2.4775619 + 3 0.0000002 -2.1696388 2.1696388 -0.0000000 -0.0000002 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0134589 1.3291615 1.3291618 3.4279454 -5.5296846 1.4568747 + 2 -2.9318544 -1.3220804 -1.3220804 -0.2248280 3.3232812 2.4775619 + 3 0.0000002 -2.1696388 2.1696388 -0.0000000 -0.0000002 0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0588795 -0.0328683 -0.0328683 0.0400182 0.0033196 -0.0364807 + 2 0.0979356 0.0410307 0.0410307 -0.0036480 -0.0973964 -0.0789527 + 3 -0.0000000 0.0686237 -0.0686237 -0.0000000 0.0000000 -0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002852 -0.0000528 -0.0000528 -0.0006734 0.0011963 -0.0001320 + 2 -0.0005500 0.0000670 0.0000670 0.0001330 0.0004917 -0.0002087 + 3 -0.0000000 0.0001098 -0.0001098 -0.0000000 0.0000000 0.0000000 + Max gradient component = 1.196E-03 + RMS gradient = 3.821E-04 + Gradient time: CPU 5.61 s wall 5.56 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7438617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.3047815373 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.100314 1.100314 + O ( 5) 0.961536 2.092385 2.092385 1.414747 + H ( 6) 2.839208 1.779468 1.779468 1.094679 2.027505 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.93E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6854155743 9.83E-05 + 2 -115.6855674306 1.27E-05 + 3 -115.6855676175 5.02E-06 + 4 -115.6855676397 8.11E-07 + 5 -115.6855676406 4.61E-07 + 6 -115.6855676409 3.72E-08 + 7 -115.6855676410 2.79E-08 + 8 -115.6855676410 7.53E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 22.18 s wall 23.97 s + SCF energy in the final basis set = -115.6855676410 + Total energy in the final basis set = -115.6855676410 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.623 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.452 1.507 1.565 1.867 1.989 + 2.014 2.189 2.231 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.072 3.106 3.154 3.258 3.329 3.380 + 3.386 3.479 3.693 3.711 3.794 3.811 3.842 4.008 + 4.076 4.088 4.173 4.200 4.243 4.276 4.303 4.858 + 5.099 5.110 5.159 5.291 5.431 5.473 5.522 5.540 + 5.724 5.859 6.428 6.929 7.097 7.118 7.144 7.419 + 7.551 24.171 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277968 + 2 H 0.137239 + 3 H 0.137239 + 4 C -0.347192 + 5 O -0.359970 + 6 H 0.154716 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8684 Y 1.5441 Z 0.0000 + Tot 1.7716 + Quadrupole Moments (Debye-Ang) + XX -13.1184 XY 2.3521 YY -12.4390 + XZ 0.0000 YZ 0.0000 ZZ -13.9960 + Octopole Moments (Debye-Ang^2) + XXX 4.4231 XXY 2.4966 XYY 1.6931 + YYY 0.5419 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.2052 YZZ 0.7807 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.7849 XXXY 4.3820 XXYY -13.0590 + XYYY 3.2736 YYYY -21.2100 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0215 XYZZ -0.1271 YYZZ -7.1998 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1212 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5747348 0.9293898 0.9293898 5.6315511 -6.9890447 1.0734487 + 2 -2.3742800 -0.9026356 -0.9026356 -0.4804793 2.9625417 1.6974888 + 3 0.0000000 -1.4991842 1.4991842 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5747348 0.9293898 0.9293898 5.6315511 -6.9890447 1.0734487 + 2 -2.3742800 -0.9026356 -0.9026356 -0.4804793 2.9625417 1.6974888 + 3 0.0000000 -1.4991842 1.4991842 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9855828 -2.4166880 -2.4166880 -9.1054244 12.6608617 -2.7076441 + 2 6.0179483 2.4266833 2.4266833 0.7251982 -7.0304817 -4.5660315 + 3 -0.0000000 4.0073516 -4.0073516 -0.0000000 0.0000000 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4499301 0.1921565 0.1921565 -0.0021959 -0.1472904 0.2151034 + 2 -0.8132680 -0.2426440 -0.2426440 -0.0161356 0.8456043 0.4690872 + 3 0.0000000 -0.4065238 0.4065238 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0198031 1.3280187 1.3280187 3.4364678 -5.5281854 1.4554833 + 2 -2.9279082 -1.3223775 -1.3223775 -0.2249280 3.3194006 2.4781906 + 3 0.0000000 -2.1701640 2.1701640 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0198031 1.3280187 1.3280187 3.4364678 -5.5281854 1.4554833 + 2 -2.9279082 -1.3223775 -1.3223775 -0.2249280 3.3194006 2.4781906 + 3 0.0000000 -2.1701640 2.1701640 0.0000000 -0.0000000 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0590765 -0.0328172 -0.0328172 0.0399143 0.0030636 -0.0364201 + 2 0.0977643 0.0410228 0.0410228 -0.0036775 -0.0971909 -0.0789415 + 3 -0.0000000 0.0686130 -0.0686130 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001913 0.0000599 0.0000599 0.0003129 -0.0005952 -0.0000288 + 2 0.0002564 0.0000491 0.0000491 -0.0000221 -0.0001259 -0.0002065 + 3 -0.0000000 0.0000925 -0.0000925 -0.0000000 0.0000000 0.0000000 + Max gradient component = 5.952E-04 + RMS gradient = 1.891E-04 + Gradient time: CPU 5.35 s wall 5.35 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1216848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2971825854 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.100314 1.100314 + O ( 5) 0.960202 2.092909 2.092909 1.415641 + H ( 6) 2.839208 1.779468 1.779468 1.094679 2.028836 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6860910049 6.89E-05 + 2 -115.6855664982 9.66E-06 + 3 -115.6855666041 3.91E-06 + 4 -115.6855666174 7.47E-07 + 5 -115.6855666179 5.09E-07 + 6 -115.6855666180 7.82E-08 + 7 -115.6855666180 2.40E-08 + 8 -115.6855666179 3.79E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 22.15 s wall 23.68 s + SCF energy in the final basis set = -115.6855666179 + Total energy in the final basis set = -115.6855666179 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.189 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.519 0.561 0.565 0.586 0.618 + 0.623 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.013 2.188 2.230 2.352 2.390 2.473 2.767 2.905 + 3.054 3.068 3.071 3.105 3.154 3.259 3.329 3.380 + 3.386 3.479 3.693 3.711 3.793 3.811 3.842 4.009 + 4.076 4.089 4.175 4.201 4.242 4.277 4.303 4.858 + 5.099 5.110 5.159 5.290 5.431 5.474 5.522 5.541 + 5.723 5.859 6.425 6.930 7.099 7.122 7.144 7.419 + 7.551 24.169 49.750 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277637 + 2 H 0.137317 + 3 H 0.137317 + 4 C -0.346898 + 5 O -0.360169 + 6 H 0.154796 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8734 Y 1.5427 Z 0.0000 + Tot 1.7728 + Quadrupole Moments (Debye-Ang) + XX -13.1191 XY 2.3514 YY -12.4366 + XZ 0.0000 YZ 0.0000 ZZ -13.9948 + Octopole Moments (Debye-Ang^2) + XXX 4.3969 XXY 2.4910 XYY 1.6868 + YYY 0.5269 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1971 YZZ 0.7763 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8259 XXXY 4.3782 XXYY -13.0600 + XYYY 3.2655 YYYY -21.1948 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0271 XYZZ -0.1314 YYZZ -7.1960 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1176 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5765850 0.9293095 0.9293095 5.6236446 -6.9784261 1.0727474 + 2 -2.3808671 -0.9022678 -0.9022678 -0.4744501 2.9625528 1.6973001 + 3 0.0000000 -1.4990197 1.4990197 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5765850 0.9293095 0.9293095 5.6236446 -6.9784261 1.0727474 + 2 -2.3808671 -0.9022678 -0.9022678 -0.4744501 2.9625528 1.6973001 + 3 0.0000000 -1.4990197 1.4990197 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9891181 -2.4167254 -2.4167254 -9.0951699 12.6487092 -2.7092066 + 2 6.0268267 2.4260585 2.4260585 0.7116146 -7.0248374 -4.5657209 + 3 -0.0000000 4.0070264 -4.0070264 -0.0000000 0.0000000 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4506793 0.1921767 0.1921767 -0.0028373 -0.1462555 0.2154188 + 2 -0.8151355 -0.2426601 -0.2426601 -0.0154481 0.8467874 0.4691165 + 3 0.0000000 -0.4065392 0.4065392 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0213438 1.3281014 1.3281014 3.4342422 -5.5264841 1.4573829 + 2 -2.9297129 -1.3220940 -1.3220940 -0.2180650 3.3139048 2.4780609 + 3 0.0000000 -2.1699789 2.1699789 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0213438 1.3281014 1.3281014 3.4342422 -5.5264841 1.4573829 + 2 -2.9297129 -1.3220940 -1.3220940 -0.2180650 3.3139048 2.4780609 + 3 0.0000000 -2.1699789 2.1699789 0.0000000 -0.0000000 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0591357 -0.0328228 -0.0328228 0.0399321 0.0030695 -0.0364916 + 2 0.0978811 0.0410268 0.0410268 -0.0037703 -0.0972146 -0.0789498 + 3 -0.0000000 0.0686178 -0.0686178 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003543 0.0000393 0.0000393 -0.0001884 0.0006130 -0.0001490 + 2 -0.0010077 0.0000634 0.0000634 -0.0001190 0.0011931 -0.0001932 + 3 -0.0000000 0.0001063 -0.0001063 -0.0000000 0.0000000 0.0000000 + Max gradient component = 1.193E-03 + RMS gradient = 4.139E-04 + Gradient time: CPU 5.22 s wall 5.10 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1236848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2859804061 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.100314 1.100314 + O ( 5) 0.962005 2.093551 2.093551 1.415844 + H ( 6) 2.839208 1.779468 1.779468 1.094679 2.027983 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6846815483 7.64E-05 + 2 -115.6855671243 1.16E-05 + 3 -115.6855672884 4.57E-06 + 4 -115.6855673075 1.25E-06 + 5 -115.6855673088 7.65E-07 + 6 -115.6855673095 6.60E-08 + 7 -115.6855673095 1.23E-08 + 8 -115.6855673096 4.36E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 21.77 s wall 24.07 s + SCF energy in the final basis set = -115.6855673096 + Total energy in the final basis set = -115.6855673096 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.127 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.452 1.507 1.566 1.867 1.988 + 2.014 2.188 2.231 2.352 2.390 2.473 2.765 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.008 + 4.076 4.088 4.172 4.199 4.242 4.275 4.303 4.858 + 5.099 5.110 5.159 5.290 5.430 5.473 5.521 5.538 + 5.722 5.857 6.425 6.929 7.095 7.116 7.144 7.417 + 7.551 24.169 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277972 + 2 H 0.137346 + 3 H 0.137346 + 4 C -0.346995 + 5 O -0.360441 + 6 H 0.154771 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8733 Y 1.5459 Z 0.0000 + Tot 1.7755 + Quadrupole Moments (Debye-Ang) + XX -13.1214 XY 2.3519 YY -12.4400 + XZ 0.0000 YZ 0.0000 ZZ -13.9967 + Octopole Moments (Debye-Ang^2) + XXX 4.3913 XXY 2.5043 XYY 1.6836 + YYY 0.5580 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1946 YZZ 0.7876 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8431 XXXY 4.3909 XXYY -13.0692 + XYYY 3.2866 YYYY -21.2181 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0282 XYZZ -0.1237 YYZZ -7.2011 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1193 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5706838 0.9289121 0.9289121 5.6207741 -6.9812828 1.0733683 + 2 -2.3736021 -0.9026053 -0.9026053 -0.4836310 2.9653881 1.6970557 + 3 0.0000000 -1.4988185 1.4988185 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5706838 0.9289121 0.9289121 5.6207741 -6.9812828 1.0733683 + 2 -2.3736021 -0.9026053 -0.9026053 -0.4836310 2.9653881 1.6970557 + 3 0.0000000 -1.4988185 1.4988185 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9720956 -2.4175173 -2.4175173 -9.0879622 12.6579009 -2.7069996 + 2 6.0199641 2.4266491 2.4266491 0.7359297 -7.0440809 -4.5651111 + 3 -0.0000000 4.0066560 -4.0066560 -0.0000000 0.0000000 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4480428 0.1923520 0.1923520 -0.0031494 -0.1485606 0.2150488 + 2 -0.8134280 -0.2426527 -0.2426527 -0.0168301 0.8464779 0.4690856 + 3 0.0000000 -0.4065352 0.4065352 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0119330 1.3290835 1.3290835 3.4301613 -5.5313754 1.4549800 + 2 -2.9300423 -1.3223652 -1.3223652 -0.2316831 3.3287635 2.4776922 + 3 0.0000000 -2.1698252 2.1698252 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0119330 1.3290835 1.3290835 3.4301613 -5.5313754 1.4549800 + 2 -2.9300423 -1.3223652 -1.3223652 -0.2316831 3.3287635 2.4776922 + 3 0.0000000 -2.1698252 2.1698252 0.0000000 -0.0000000 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0588209 -0.0328627 -0.0328627 0.0400005 0.0033134 -0.0364094 + 2 0.0978189 0.0410268 0.0410268 -0.0035553 -0.0973728 -0.0789445 + 3 -0.0000000 0.0686189 -0.0686189 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002570 -0.0000324 -0.0000324 -0.0001756 -0.0000046 -0.0000119 + 2 0.0007105 0.0000527 0.0000527 0.0002303 -0.0008243 -0.0002221 + 3 0.0000000 0.0000961 -0.0000961 0.0000000 0.0000000 0.0000000 + Max gradient component = 8.243E-04 + RMS gradient = 2.799E-04 + Gradient time: CPU 5.07 s wall 5.14 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0010000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2915755135 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.100314 1.100314 + O ( 5) 0.961104 2.092802 2.093658 1.415742 + H ( 6) 2.839208 1.779468 1.779468 1.094679 2.028410 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6860115813 4.44E-05 + 2 -115.6855677736 6.54E-06 + 3 -115.6855678307 2.47E-06 + 4 -115.6855678371 7.52E-07 + 5 -115.6855678377 5.54E-07 + 6 -115.6855678380 4.22E-08 + 7 -115.6855678380 1.07E-08 + 8 -115.6855678380 2.77E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 22.61 s wall 24.77 s + SCF energy in the final basis set = -115.6855678380 + Total energy in the final basis set = -115.6855678380 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.014 2.188 2.230 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.008 + 4.076 4.088 4.173 4.200 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.431 5.474 5.522 5.539 + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.169 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277805 + 2 H 0.137349 + 3 H 0.137314 + 4 C -0.346947 + 5 O -0.360305 + 6 H 0.154784 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8733 Y 1.5443 Z -0.0028 + Tot 1.7741 + Quadrupole Moments (Debye-Ang) + XX -13.1203 XY 2.3517 YY -12.4383 + XZ -0.0019 YZ -0.0004 ZZ -13.9958 + Octopole Moments (Debye-Ang^2) + XXX 4.3941 XXY 2.4976 XYY 1.6852 + YYY 0.5425 XXZ -0.0090 XYZ 0.0003 + YYZ -0.0058 XZZ 0.1959 YZZ 0.7820 + ZZZ -0.0187 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8345 XXXY 4.3845 XXYY -13.0646 + XYYY 3.2760 YYYY -21.2064 XXXZ -0.0114 + XXYZ -0.0003 XYYZ -0.0043 YYYZ 0.0012 + XXZZ -15.0276 XYZZ -0.1276 YYZZ -7.1986 + XZZZ -0.0145 YZZZ 0.0021 ZZZZ -21.1185 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5736275 0.9293757 0.9288460 5.6222091 -6.9798611 1.0730577 + 2 -2.3772273 -0.9025373 -0.9023361 -0.4790415 2.9639643 1.6971780 + 3 0.0025234 -1.4988089 1.4990291 0.0047369 -0.0077489 0.0002684 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5736275 0.9293757 0.9288460 5.6222091 -6.9798611 1.0730577 + 2 -2.3772273 -0.9025373 -0.9023361 -0.4790415 2.9639643 1.6971780 + 3 0.0025234 -1.4988089 1.4990291 0.0047369 -0.0077489 0.0002684 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9805940 -2.4164026 -2.4178390 -9.0915635 12.6533142 -2.7081030 + 2 6.0233979 2.4263455 2.4263615 0.7237782 -7.0344670 -4.5654160 + 3 -0.0061283 4.0068140 -4.0068684 -0.0108092 0.0174030 -0.0004111 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4493596 0.1921392 0.1923894 -0.0029934 -0.1474094 0.2152338 + 2 -0.8142834 -0.2426332 -0.2426795 -0.0161396 0.8466348 0.4691010 + 3 0.0008754 -0.4065548 0.4065196 0.0005444 -0.0013703 -0.0000144 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166320 1.3277575 1.3294263 3.4321995 -5.5289329 1.4561816 + 2 -2.9298830 -1.3221399 -1.3223184 -0.2248786 3.3213434 2.4778765 + 3 0.0028259 -2.1699562 2.1698481 0.0054878 -0.0083638 0.0001583 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166320 1.3277575 1.3294263 3.4321995 -5.5289329 1.4561816 + 2 -2.9298830 -1.3221399 -1.3223184 -0.2248786 3.3213434 2.4778765 + 3 0.0028259 -2.1699562 2.1698481 0.0054878 -0.0083638 0.0001583 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589781 -0.0328125 -0.0328730 0.0399663 0.0031916 -0.0364505 + 2 0.0978500 0.0410214 0.0410322 -0.0036627 -0.0972938 -0.0789471 + 3 -0.0001010 0.0686218 -0.0686149 -0.0000720 0.0001634 0.0000027 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000470 0.0000573 -0.0000504 -0.0001819 0.0003025 -0.0000805 + 2 -0.0001458 0.0000564 0.0000597 0.0000558 0.0001816 -0.0002076 + 3 -0.0000047 0.0001160 -0.0000864 -0.0001121 0.0000835 0.0000039 + Max gradient component = 3.025E-04 + RMS gradient = 1.262E-04 + Gradient time: CPU 5.49 s wall 5.70 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0891381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2936102468 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.100314 1.100314 + O ( 5) 0.961103 2.093230 2.093230 1.415742 + H ( 6) 2.838415 1.779431 1.779431 1.094290 2.027505 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6856345593 2.56E-05 + 2 -115.6855678674 3.58E-06 + 3 -115.6855678866 2.00E-06 + 4 -115.6855678908 9.93E-07 + 5 -115.6855678919 2.59E-07 + 6 -115.6855678920 6.96E-08 + 7 -115.6855678919 1.77E-08 + 8 -115.6855678919 3.43E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 22.24 s wall 22.89 s + SCF energy in the final basis set = -115.6855678919 + Total energy in the final basis set = -115.6855678919 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.988 + 2.013 2.188 2.230 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.329 3.380 + 3.385 3.478 3.693 3.711 3.794 3.811 3.843 4.009 + 4.076 4.088 4.173 4.200 4.243 4.276 4.304 4.859 + 5.099 5.110 5.159 5.291 5.430 5.474 5.522 5.539 + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.170 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277772 + 2 H 0.137310 + 3 H 0.137310 + 4 C -0.346947 + 5 O -0.360279 + 6 H 0.154834 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8733 Y 1.5441 Z 0.0000 + Tot 1.7740 + Quadrupole Moments (Debye-Ang) + XX -13.1214 XY 2.3508 YY -12.4371 + XZ 0.0000 YZ 0.0000 ZZ -13.9953 + Octopole Moments (Debye-Ang^2) + XXX 4.3923 XXY 2.4988 XYY 1.6840 + YYY 0.5410 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1945 YZZ 0.7817 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8266 XXXY 4.3843 XXYY -13.0639 + XYYY 3.2781 YYYY -21.2014 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0255 XYZZ -0.1265 YYZZ -7.1976 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1178 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5736400 0.9291604 0.9291604 5.6229130 -6.9802554 1.0726617 + 2 -2.3772486 -0.9024415 -0.9024415 -0.4804206 2.9636575 1.6988946 + 3 0.0000000 -1.4989219 1.4989219 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5736400 0.9291604 0.9291604 5.6229130 -6.9802554 1.0726617 + 2 -2.3772486 -0.9024415 -0.9024415 -0.4804206 2.9636575 1.6988946 + 3 0.0000000 -1.4989219 1.4989219 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9803304 -2.4170194 -2.4170193 -9.0954409 12.6528204 -2.7036712 + 2 6.0236325 2.4265906 2.4265906 0.7276770 -7.0353511 -4.5691395 + 3 0.0000000 4.0069082 -4.0069082 -0.0000002 0.0000002 -0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4493236 0.1922506 0.1922506 -0.0025601 -0.1472911 0.2146736 + 2 -0.8143103 -0.2426710 -0.2426710 -0.0166157 0.8467767 0.4694912 + 3 -0.0000000 -0.4065546 0.4065546 0.0000000 -0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0163973 1.3284593 1.3284592 3.4348819 -5.5281863 1.4527831 + 2 -2.9300727 -1.3224373 -1.3224373 -0.2271500 3.3223559 2.4797415 + 3 -0.0000000 -2.1699517 2.1699518 0.0000002 -0.0000002 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0163973 1.3284593 1.3284592 3.4348819 -5.5281863 1.4527831 + 2 -2.9300727 -1.3224373 -1.3224373 -0.2271500 3.3223559 2.4797415 + 3 -0.0000000 -2.1699517 2.1699518 0.0000002 -0.0000002 0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589706 -0.0328381 -0.0328381 0.0398828 0.0031633 -0.0363404 + 2 0.0978547 0.0410323 0.0410323 -0.0035810 -0.0973254 -0.0790128 + 3 0.0000000 0.0686194 -0.0686194 -0.0000000 0.0000000 -0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000599 0.0000127 0.0000128 -0.0003233 0.0002509 0.0001067 + 2 -0.0001444 0.0000731 0.0000731 -0.0000904 0.0001136 -0.0000251 + 3 0.0000000 0.0000993 -0.0000993 -0.0000000 0.0000000 -0.0000000 + Max gradient component = 3.233E-04 + RMS gradient = 1.192E-04 + Gradient time: CPU 5.49 s wall 5.42 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0911381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2895546774 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.100314 1.100314 + O ( 5) 0.961103 2.093230 2.093230 1.415742 + H ( 6) 2.840000 1.779505 1.779505 1.095069 2.029314 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6854341020 2.39E-05 + 2 -115.6855675624 3.74E-06 + 3 -115.6855675742 3.56E-06 + 4 -115.6855675874 5.77E-07 + 5 -115.6855675877 2.25E-07 + 6 -115.6855675879 6.62E-08 + 7 -115.6855675879 1.17E-08 + 8 -115.6855675879 1.53E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 22.02 s wall 22.41 s + SCF energy in the final basis set = -115.6855675879 + Total energy in the final basis set = -115.6855675879 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.302 + 1.338 1.409 1.421 1.453 1.507 1.565 1.867 1.989 + 2.014 2.188 2.231 2.352 2.390 2.473 2.766 2.904 + 3.054 3.068 3.072 3.105 3.153 3.259 3.328 3.380 + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.008 + 4.076 4.088 4.174 4.200 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.431 5.474 5.521 5.539 + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.168 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277838 + 2 H 0.137353 + 3 H 0.137353 + 4 C -0.346946 + 5 O -0.360331 + 6 H 0.154734 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8734 Y 1.5444 Z 0.0000 + Tot 1.7742 + Quadrupole Moments (Debye-Ang) + XX -13.1191 XY 2.3525 YY -12.4395 + XZ 0.0000 YZ 0.0000 ZZ -13.9962 + Octopole Moments (Debye-Ang^2) + XXX 4.3960 XXY 2.4965 XYY 1.6864 + YYY 0.5439 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1972 YZZ 0.7822 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8424 XXXY 4.3848 XXYY -13.0653 + XYYY 3.2740 YYYY -21.2114 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0298 XYZZ -0.1286 YYZZ -7.1995 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1191 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5736183 0.9290614 0.9290614 5.6215183 -6.9794742 1.0734515 + 2 -2.3772131 -0.9024319 -0.9024319 -0.4776627 2.9642784 1.6954611 + 3 0.0000000 -1.4989163 1.4989163 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5736183 0.9290614 0.9290614 5.6215183 -6.9794742 1.0734515 + 2 -2.3772131 -0.9024319 -0.9024319 -0.4776627 2.9642784 1.6954611 + 3 0.0000000 -1.4989163 1.4989163 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9808693 -2.4172234 -2.4172234 -9.0877161 12.6538167 -2.7125231 + 2 6.0231745 2.4261176 2.4261176 0.7198691 -7.0335909 -4.5616879 + 3 0.0000000 4.0067741 -4.0067741 0.0000000 -0.0000000 -0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4493974 0.1922780 0.1922780 -0.0034242 -0.1475268 0.2157923 + 2 -0.8142585 -0.2426419 -0.2426419 -0.0156622 0.8464944 0.4687101 + 3 -0.0000000 -0.4065197 0.4065197 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0168738 1.3287255 1.3287255 3.4295321 -5.5296813 1.4595719 + 2 -2.9296967 -1.3220222 -1.3220222 -0.2225982 3.3203310 2.4760082 + 3 -0.0000000 -2.1698523 2.1698523 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0168738 1.3287255 1.3287255 3.4295321 -5.5296813 1.4595719 + 2 -2.9296967 -1.3220222 -1.3220222 -0.2225982 3.3203310 2.4760082 + 3 -0.0000000 -2.1698523 2.1698523 -0.0000000 0.0000000 0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589858 -0.0328474 -0.0328474 0.0400496 0.0032197 -0.0365603 + 2 0.0978454 0.0410214 0.0410214 -0.0037446 -0.0972622 -0.0788813 + 3 0.0000000 0.0686173 -0.0686173 0.0000000 -0.0000000 -0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000344 -0.0000058 -0.0000058 -0.0000403 0.0003541 -0.0002678 + 2 -0.0001484 0.0000430 0.0000430 0.0002015 0.0002507 -0.0003899 + 3 0.0000000 0.0001030 -0.0001030 0.0000000 -0.0000000 -0.0000000 + Max gradient component = 3.899E-04 + RMS gradient = 1.671E-04 + Gradient time: CPU 5.35 s wall 5.37 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9861035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2947919092 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.100314 1.100314 + O ( 5) 0.961103 2.093230 2.093230 1.415742 + H ( 6) 2.838598 1.778604 1.778604 1.093758 2.027983 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.93E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6857781936 3.44E-05 + 2 -115.6855677439 4.86E-06 + 3 -115.6855677767 2.98E-06 + 4 -115.6855677876 6.77E-07 + 5 -115.6855677881 2.39E-07 + 6 -115.6855677881 9.28E-08 + 7 -115.6855677882 1.59E-08 + 8 -115.6855677881 1.41E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 21.92 s wall 23.62 s + SCF energy in the final basis set = -115.6855677881 + Total energy in the final basis set = -115.6855677881 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.014 2.188 2.230 2.352 2.389 2.473 2.766 2.905 + 3.054 3.068 3.072 3.105 3.154 3.258 3.328 3.380 + 3.386 3.479 3.693 3.711 3.794 3.811 3.843 4.008 + 4.077 4.088 4.174 4.200 4.243 4.277 4.304 4.858 + 5.099 5.110 5.159 5.291 5.431 5.474 5.524 5.539 + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.170 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277818 + 2 H 0.137314 + 3 H 0.137314 + 4 C -0.346997 + 5 O -0.360384 + 6 H 0.154935 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8738 Y 1.5438 Z 0.0000 + Tot 1.7739 + Quadrupole Moments (Debye-Ang) + XX -13.1186 XY 2.3524 YY -12.4385 + XZ 0.0000 YZ 0.0000 ZZ -13.9950 + Octopole Moments (Debye-Ang^2) + XXX 4.3896 XXY 2.4952 XYY 1.6854 + YYY 0.5393 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1949 YZZ 0.7798 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8241 XXXY 4.3920 XXYY -13.0621 + XYYY 3.2798 YYYY -21.1957 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0263 XYZZ -0.1250 YYZZ -7.1958 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1179 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5736469 0.9291061 0.9291061 5.6208329 -6.9801750 1.0747769 + 2 -2.3772322 -0.9024982 -0.9024982 -0.4810223 2.9640906 1.6991602 + 3 0.0000000 -1.4989840 1.4989840 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5736469 0.9291061 0.9291061 5.6208329 -6.9801750 1.0747769 + 2 -2.3772322 -0.9024982 -0.9024982 -0.4810223 2.9640906 1.6991602 + 3 0.0000000 -1.4989840 1.4989840 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9805450 -2.4174096 -2.4174096 -9.0877721 12.6543212 -2.7122750 + 2 6.0234005 2.4258110 2.4258110 0.7259801 -7.0343476 -4.5666550 + 3 0.0000000 4.0069660 -4.0069660 -0.0000000 0.0000000 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4493407 0.1923099 0.1923099 -0.0035520 -0.1474221 0.2156948 + 2 -0.8142796 -0.2425798 -0.2425798 -0.0164977 0.8466040 0.4693329 + 3 -0.0000000 -0.4065524 0.4065524 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0165762 1.3288382 1.3288382 3.4300894 -5.5296231 1.4584334 + 2 -2.9298805 -1.3217077 -1.3217077 -0.2253108 3.3211345 2.4774722 + 3 -0.0000000 -2.1699441 2.1699441 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0165762 1.3288382 1.3288382 3.4300894 -5.5296231 1.4584334 + 2 -2.9298805 -1.3217077 -1.3217077 -0.2253108 3.3211345 2.4774722 + 3 -0.0000000 -2.1699441 2.1699441 0.0000000 -0.0000000 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589760 -0.0328491 -0.0328491 0.0400495 0.0032004 -0.0365276 + 2 0.0978496 0.0410090 0.0410090 -0.0036170 -0.0972848 -0.0789659 + 3 0.0000000 0.0686171 -0.0686171 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000428 -0.0000045 -0.0000045 -0.0003523 0.0003015 0.0001026 + 2 -0.0001422 0.0000344 0.0000344 -0.0004675 0.0001967 0.0003443 + 3 0.0000000 0.0001027 -0.0001027 0.0000000 -0.0000000 0.0000000 + Max gradient component = 4.675E-04 + RMS gradient = 1.896E-04 + Gradient time: CPU 5.11 s wall 5.05 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9881035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2883775034 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.100314 1.100314 + O ( 5) 0.961103 2.093230 2.093230 1.415742 + H ( 6) 2.839818 1.780331 1.780331 1.095600 2.028836 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6852830407 4.80E-05 + 2 -115.6855669155 7.00E-06 + 3 -115.6855669865 3.74E-06 + 4 -115.6855670042 8.12E-07 + 5 -115.6855670050 2.68E-07 + 6 -115.6855670051 1.17E-07 + 7 -115.6855670051 2.74E-08 + 8 -115.6855670051 2.67E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 21.95 s wall 23.28 s + SCF energy in the final basis set = -115.6855670051 + Total energy in the final basis set = -115.6855670051 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.302 + 1.338 1.409 1.421 1.452 1.507 1.565 1.867 1.989 + 2.013 2.188 2.230 2.352 2.390 2.473 2.766 2.904 + 3.054 3.068 3.071 3.105 3.153 3.259 3.328 3.380 + 3.385 3.478 3.693 3.711 3.793 3.811 3.841 4.008 + 4.075 4.088 4.173 4.200 4.242 4.275 4.303 4.858 + 5.099 5.110 5.159 5.290 5.430 5.474 5.520 5.539 + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.168 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277792 + 2 H 0.137349 + 3 H 0.137349 + 4 C -0.346896 + 5 O -0.360226 + 6 H 0.154633 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8729 Y 1.5447 Z 0.0000 + Tot 1.7743 + Quadrupole Moments (Debye-Ang) + XX -13.1219 XY 2.3509 YY -12.4381 + XZ 0.0000 YZ 0.0000 ZZ -13.9965 + Octopole Moments (Debye-Ang^2) + XXX 4.3986 XXY 2.5001 XYY 1.6851 + YYY 0.5456 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.1969 YZZ 0.7842 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8449 XXXY 4.3771 XXYY -13.0671 + XYYY 3.2722 YYYY -21.2172 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -15.0290 XYZZ -0.1301 YYZZ -7.2013 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.1191 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5736114 0.9291157 0.9291157 5.6235909 -6.9795541 1.0713434 + 2 -2.3772294 -0.9023753 -0.9023753 -0.4770659 2.9638463 1.6951997 + 3 0.0000000 -1.4988544 1.4988544 0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5736114 0.9291157 0.9291157 5.6235909 -6.9795541 1.0713434 + 2 -2.3772294 -0.9023753 -0.9023753 -0.4770659 2.9638463 1.6951997 + 3 0.0000000 -1.4988544 1.4988544 0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9806545 -2.4168338 -2.4168338 -9.0953677 12.6523200 -2.7039391 + 2 6.0234055 2.4268955 2.4268955 0.7215691 -7.0345942 -4.5641712 + 3 -0.0000000 4.0067164 -4.0067164 -0.0000000 0.0000000 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4493802 0.1922188 0.1922188 -0.0024346 -0.1473962 0.2147733 + 2 -0.8142891 -0.2427328 -0.2427328 -0.0157799 0.8466670 0.4688677 + 3 0.0000000 -0.4065220 0.4065220 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166948 1.3283472 1.3283472 3.4343153 -5.5282487 1.4539338 + 2 -2.9298880 -1.3227501 -1.3227501 -0.2244385 3.3215515 2.4782752 + 3 0.0000000 -2.1698598 2.1698598 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166948 1.3283472 1.3283472 3.4343153 -5.5282487 1.4539338 + 2 -2.9298880 -1.3227501 -1.3227501 -0.2244385 3.3215515 2.4782752 + 3 0.0000000 -2.1698598 2.1698598 0.0000000 -0.0000000 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589804 -0.0328364 -0.0328364 0.0398833 0.0031827 -0.0363737 + 2 0.0978505 0.0410445 0.0410445 -0.0037086 -0.0973028 -0.0789282 + 3 -0.0000000 0.0686196 -0.0686196 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000515 0.0000114 0.0000114 -0.0000128 0.0003037 -0.0002622 + 2 -0.0001505 0.0000817 0.0000817 0.0005762 0.0001678 -0.0007569 + 3 0.0000000 0.0000997 -0.0000997 -0.0000000 -0.0000000 0.0000000 + Max gradient component = 7.569E-04 + RMS gradient = 2.531E-04 + Gradient time: CPU 5.06 s wall 5.04 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0010000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2915813373 hartrees + There are 9 alpha and 9 beta electrons + + Distance Matrix (Angstroms) + H ( 1) H ( 2) H ( 3) C ( 4) O ( 5) + H ( 2) 2.368594 + H ( 3) 2.368594 1.791087 + C ( 4) 1.961906 1.100314 1.100314 + O ( 5) 0.961103 2.093230 2.093230 1.415742 + H ( 6) 2.839208 1.778965 1.779971 1.094679 2.028410 + + Requested basis set is non-standard + There are 48 shells and 108 basis functions + A cutoff of 1.0D-11 yielded 1176 shell pairs + There are 6016 function pairs ( 7219 Cartesian) + Smallest overlap matrix eigenvalue = 7.94E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -115.6857112354 2.48E-05 + 2 -115.6855678110 3.58E-06 + 3 -115.6855678303 1.89E-06 + 4 -115.6855678349 4.25E-07 + 5 -115.6855678350 1.48E-07 + 6 -115.6855678350 6.42E-08 + 7 -115.6855678350 1.50E-08 + 8 -115.6855678350 1.47E-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 22.22 s wall 23.58 s + SCF energy in the final basis set = -115.6855678350 + Total energy in the final basis set = -115.6855678350 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.565 -10.538 -1.135 -0.778 -0.593 -0.525 -0.508 -0.416 + -0.365 + -- Virtual -- + -0.026 -0.004 0.010 0.016 0.052 0.068 0.080 0.115 + 0.176 0.188 0.193 0.197 0.212 0.218 0.238 0.274 + 0.352 0.430 0.441 0.518 0.561 0.565 0.586 0.618 + 0.622 0.630 0.720 0.767 0.850 0.872 0.971 1.006 + 1.023 1.089 1.110 1.126 1.155 1.193 1.272 1.303 + 1.338 1.409 1.421 1.453 1.508 1.565 1.867 1.989 + 2.014 2.188 2.230 2.352 2.390 2.473 2.766 2.905 + 3.054 3.068 3.071 3.105 3.154 3.258 3.328 3.380 + 3.385 3.479 3.693 3.711 3.793 3.811 3.842 4.008 + 4.076 4.088 4.173 4.200 4.242 4.276 4.303 4.858 + 5.099 5.110 5.159 5.290 5.431 5.474 5.522 5.539 + 5.723 5.858 6.425 6.929 7.097 7.119 7.144 7.418 + 7.551 24.169 49.749 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.277805 + 2 H 0.137359 + 3 H 0.137304 + 4 C -0.346947 + 5 O -0.360305 + 6 H 0.154784 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.8733 Y 1.5443 Z 0.0004 + Tot 1.7741 + Quadrupole Moments (Debye-Ang) + XX -13.1203 XY 2.3517 YY -12.4383 + XZ -0.0007 YZ -0.0017 ZZ -13.9958 + Octopole Moments (Debye-Ang^2) + XXX 4.3941 XXY 2.4976 XYY 1.6852 + YYY 0.5425 XXZ 0.0003 XYZ 0.0018 + YYZ -0.0002 XZZ 0.1959 YZZ 0.7820 + ZZZ -0.0028 + Hexadecapole Moments (Debye-Ang^3) + XXXX -63.8345 XXXY 4.3845 XXYY -13.0646 + XYYY 3.2760 YYYY -21.2064 XXXZ 0.0010 + XXYZ -0.0016 XYYZ 0.0000 YYYZ -0.0006 + XXZZ -15.0276 XYZZ -0.1276 YYZZ -7.1985 + XZZZ 0.0027 YZZZ 0.0008 ZZZZ -21.1185 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -1.5736292 0.9291081 0.9291137 5.6222148 -6.9798644 1.0730570 + 2 -2.3772308 -0.9025015 -0.9023719 -0.4790404 2.9639683 1.6971764 + 3 0.0000122 -1.4989072 1.4989311 0.0012808 0.0002684 -0.0015854 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -1.5736292 0.9291081 0.9291137 5.6222148 -6.9798644 1.0730570 + 2 -2.3772308 -0.9025015 -0.9023719 -0.4790404 2.9639683 1.6971764 + 3 0.0000122 -1.4989072 1.4989311 0.0012808 0.0002684 -0.0015854 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 3.9805995 -2.4175451 -2.4166977 -9.0915749 12.6533197 -2.7081014 + 2 6.0234029 2.4252339 2.4274738 0.7237726 -7.0344711 -4.5654120 + 3 -0.0001661 4.0067121 -4.0069711 -0.0060877 0.0001954 0.0063174 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.4493604 0.1923114 0.1922173 -0.0029927 -0.1474091 0.2152336 + 2 -0.8142843 -0.2425354 -0.2427774 -0.0161389 0.8466355 0.4691005 + 3 0.0000200 -0.4065287 0.4065458 0.0007029 -0.0000850 -0.0006550 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166352 1.3289643 1.3282207 3.4322048 -5.5289352 1.4561807 + 2 -2.9298842 -1.3211818 -1.3232771 -0.2248746 3.3213433 2.4778744 + 3 0.0001377 -2.1697872 2.1700177 0.0041408 -0.0003921 -0.0041170 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -2.0166352 1.3289643 1.3282207 3.4322048 -5.5289352 1.4561807 + 2 -2.9298842 -1.3211818 -1.3232771 -0.2248746 3.3213433 2.4778744 + 3 0.0001377 -2.1697872 2.1700177 0.0041408 -0.0003921 -0.0041170 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0589782 -0.0328533 -0.0328323 0.0399663 0.0031916 -0.0364505 + 2 0.0978501 0.0409951 0.0410585 -0.0036628 -0.0972938 -0.0789470 + 3 -0.0000037 0.0686140 -0.0686228 -0.0001312 0.0000171 0.0001266 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000471 -0.0000147 0.0000216 -0.0001818 0.0003026 -0.0000805 + 2 -0.0001464 0.0000102 0.0001059 0.0000559 0.0001822 -0.0002078 + 3 0.0000002 0.0001030 -0.0000993 -0.0000943 0.0000039 0.0000865 + Max gradient component = 3.026E-04 + RMS gradient = 1.254E-04 + Gradient time: CPU 5.49 s wall 5.51 s +Dipole drv : +gprntSymmMtrx error report: + Final Hessian. + 1 2 3 4 5 6 + 1 0.1522650 0.1996448 0.0000000 0.0013925 -0.0001593 0.0008726 + 2 0.1996448 0.4473762 0.0000000 0.0013623 0.0003890 -0.0001713 + 3 0.0000000 0.0000000 0.0024898 0.0004351 0.0010760 0.0001552 + 4 0.0013925 0.0013623 0.0004351 0.0839968 -0.0403216 -0.0656547 + 5 -0.0001593 0.0003890 0.0010760 -0.0403216 0.1088255 0.1070117 + 6 0.0008726 -0.0001713 0.0001552 -0.0656547 0.1070117 0.2291959 + 7 0.0013925 0.0013623 -0.0004351 0.0048281 -0.0045975 0.0060068 + 8 -0.0001593 0.0003890 -0.0010760 -0.0045975 0.0086852 -0.0135673 + 9 -0.0008726 0.0001713 0.0001552 -0.0060068 0.0135673 -0.0205789 + 10 -0.0222040 0.0099378 -0.0000006 -0.0653065 0.0323705 0.0551849 + 11 -0.0399095 0.0042684 0.0000000 0.0287921 -0.1081990 -0.0967539 + 12 0.0000000 0.0000000 -0.0004056 0.0523314 -0.0954600 -0.2175621 + 13 -0.1260979 -0.2133679 -0.0000006 -0.0298245 0.0047528 0.0045651 + 14 -0.1617322 -0.4546330 0.0000000 0.0189840 0.0028230 0.0026994 + 15 0.0000000 0.0000000 -0.0024969 0.0284894 -0.0008889 0.0078111 + 16 -0.0067486 0.0010570 0.0000004 0.0049143 0.0079543 -0.0009759 + 17 0.0023147 0.0022077 0.0000000 -0.0042193 -0.0125238 0.0007809 + 18 0.0000000 0.0000000 0.0001005 -0.0095947 -0.0253057 0.0009791 + 7 8 9 10 11 12 + 1 0.0013925 -0.0001593 -0.0008726 -0.0222040 -0.0399095 0.0000000 + 2 0.0013623 0.0003890 0.0001713 0.0099378 0.0042684 0.0000000 + 3 -0.0004351 -0.0010760 0.0001552 -0.0000006 0.0000000 -0.0004056 + 4 0.0048281 -0.0045975 -0.0060068 -0.0653065 0.0287921 0.0523314 + 5 -0.0045975 0.0086852 0.0135673 0.0323705 -0.1081990 -0.0954600 + 6 0.0060068 -0.0135673 -0.0205789 0.0551849 -0.0967539 -0.2175621 + 7 0.0839968 -0.0403216 0.0656547 -0.0653066 0.0287921 -0.0523314 + 8 -0.0403216 0.1088255 -0.1070117 0.0323700 -0.1081990 0.0954600 + 9 0.0656547 -0.1070117 0.2291959 -0.0551840 0.0967539 -0.2175621 + 10 -0.0653066 0.0323700 -0.0551840 0.4886513 0.0185094 0.0000000 + 11 0.0287921 -0.1081990 0.0967539 0.0185094 0.5807092 0.0000000 + 12 -0.0523314 0.0954600 -0.2175621 0.0000000 0.0000000 0.5447641 + 13 -0.0298254 0.0047527 -0.0045648 -0.2609651 0.0410365 -0.0000007 + 14 0.0189840 0.0028230 -0.0026994 -0.0033757 -0.0924141 0.0000000 + 15 -0.0284894 0.0008889 0.0078111 0.0000000 0.0000000 -0.0593425 + 16 0.0049145 0.0079544 0.0009756 -0.0748682 -0.0772160 -0.0000003 + 17 -0.0042193 -0.0125238 -0.0007809 -0.0898132 -0.2761652 0.0000000 + 18 0.0095947 0.0253057 0.0009791 0.0000000 0.0000000 -0.0498923 + 13 14 15 16 17 18 + 1 -0.1260979 -0.1617322 0.0000000 -0.0067486 0.0023147 0.0000000 + 2 -0.2133679 -0.4546330 0.0000000 0.0010570 0.0022077 0.0000000 + 3 -0.0000006 0.0000000 -0.0024969 0.0000004 0.0000000 0.0001005 + 4 -0.0298245 0.0189840 0.0284894 0.0049143 -0.0042193 -0.0095947 + 5 0.0047528 0.0028230 -0.0008889 0.0079543 -0.0125238 -0.0253057 + 6 0.0045651 0.0026994 0.0078111 -0.0009759 0.0007809 0.0009791 + 7 -0.0298254 0.0189840 -0.0284894 0.0049145 -0.0042193 0.0095947 + 8 0.0047527 0.0028230 0.0008889 0.0079544 -0.0125238 0.0253057 + 9 -0.0045648 -0.0026994 0.0078111 0.0009756 -0.0007809 0.0009791 + 10 -0.2609651 -0.0033757 0.0000000 -0.0748682 -0.0898132 0.0000000 + 11 0.0410365 -0.0924141 0.0000000 -0.0772160 -0.2761652 0.0000000 + 12 -0.0000007 0.0000000 -0.0593425 -0.0000003 0.0000000 -0.0498923 + 13 0.4740102 0.1634205 0.0000000 -0.0272989 -0.0005930 0.0000000 + 14 0.1634205 0.5337602 0.0000000 -0.0362770 0.0076437 0.0000000 + 15 0.0000000 0.0000000 0.0441623 0.0000003 0.0000000 0.0020568 + 16 -0.0272989 -0.0362770 0.0000003 0.0990872 0.0965281 0.0000000 + 17 -0.0005930 0.0076437 0.0000000 0.0965281 0.2913614 0.0000000 + 18 0.0000000 0.0000000 0.0020568 0.0000000 0.0000000 0.0457766 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 1.1602766251 0.7440041668 0.0000000000 + 2 H -1.0238199135 0.5491611044 0.8955435483 + 3 H -1.0238199135 0.5491611044 -0.8955435483 + 4 C -0.6635654941 0.0210421157 0.0000000000 + 5 O 0.7448617589 -0.1226848151 0.0000000000 + 6 H -1.0901381210 -0.9871035237 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 40.2915828352 hartrees + There are 9 alpha and 9 beta electrons + old dipole drv. + 1 2 3 4 5 6 + 1 0.2826455 0.0071311 0.0000000 -0.0491630 0.0690214 0.0904161 + 2 0.0176236 0.1722731 0.0000000 0.0206286 0.0061367 -0.0973979 + 3 -0.0000000 -0.0000000 0.3584263 0.0350520 -0.0900137 -0.1022259 + 7 8 9 10 11 12 + 1 -0.0491630 0.0690214 -0.0904161 0.8381235 -0.0318058 0.0000000 + 2 0.0206286 0.0061367 0.0973979 -0.0591359 0.2411664 0.0000000 + 3 -0.0350520 0.0900137 -0.1022259 0.0000055 -0.0000000 0.3501000 + 13 14 15 16 17 18 + 1 -1.0274867 -0.0203880 0.0000000 0.0050358 -0.0930014 0.0000000 + 2 0.0290479 -0.3341189 0.0000000 -0.0288627 -0.0916204 0.0000000 + 3 -0.0000080 -0.0000000 -0.5784126 0.0000038 0.0000000 0.0743503 + New transposed dipole drv. + 1 2 3 + 1 0.2826455 0.0176236 -0.0000000 + 2 0.0071311 0.1722731 -0.0000000 + 3 0.0000000 0.0000000 0.3584263 + 4 -0.0491630 0.0206286 0.0350520 + 5 0.0690214 0.0061367 -0.0900137 + 6 0.0904161 -0.0973979 -0.1022259 + 7 -0.0491630 0.0206286 -0.0350520 + 8 0.0690214 0.0061367 0.0900137 + 9 -0.0904161 0.0973979 -0.1022259 + 10 0.8381235 -0.0591359 0.0000055 + 11 -0.0318058 0.2411664 -0.0000000 + 12 0.0000000 0.0000000 0.3501000 + 13 -1.0274867 0.0290479 -0.0000080 + 14 -0.0203880 -0.3341189 -0.0000000 + 15 0.0000000 0.0000000 -0.5784126 + 16 0.0050358 -0.0288627 0.0000038 + 17 -0.0930014 -0.0916204 0.0000000 + 18 0.0000000 0.0000000 0.0743503 +FINAL TENSOR RESULT: +Order 2, Length 18 + Atom X Y Z + 1 Order 1, Length 18 + Atom X Y Z + 1 1.522650389597970e-01 1.996447703929821e-01 0.000000000000000e+00 + 2 1.392532607520761e-03 -1.593263430726761e-04 8.725516940904208e-04 + 3 1.392532607653867e-03 -1.593263462314320e-04 -8.725516953517201e-04 + 4 -2.220401746382105e-02 -3.990952179270883e-02 0.000000000000000e+00 + 5 -1.260978642972650e-01 -1.617321533555168e-01 0.000000000000000e+00 + 6 -6.748610570888743e-03 2.314726263279958e-03 0.000000000000000e+00 + +Order 1, Length 18 + Atom X Y Z + 1 1.996447703929821e-01 4.473762456373057e-01 0.000000000000000e+00 + 2 1.362274506541827e-03 3.889969099672965e-04 -1.712646983529132e-04 + 3 1.362274504644371e-03 3.889969094458861e-04 1.712646952538258e-04 + 4 9.937768182686012e-03 4.268359604515107e-03 0.000000000000000e+00 + 5 -2.133679008390087e-01 -4.546329826750680e-01 0.000000000000000e+00 + 6 1.056967833101170e-03 2.207706223063998e-03 0.000000000000000e+00 + +Order 1, Length 18 + Atom X Y Z + 1 0.000000000000000e+00 0.000000000000000e+00 2.489810497383063e-03 + 2 4.350741740263411e-04 1.076048417909162e-03 1.551955774435791e-04 + 3 -4.350741740263411e-04 -1.076048417909162e-03 1.551955774435791e-04 + 4 -6.290678919709193e-07 0.000000000000000e+00 -4.056032492575604e-04 + 5 -6.017522717743281e-07 0.000000000000000e+00 -2.496917379044498e-03 + 6 4.012674696216287e-07 0.000000000000000e+00 1.005116649324077e-04 + + + 2 Order 1, Length 18 + Atom X Y Z + 1 1.392532607520761e-03 1.362274506541827e-03 4.350741740263411e-04 + 2 8.399681987658256e-02 -4.032162171270492e-02 -6.565468456070774e-02 + 3 4.828118221873170e-03 -4.597521280325714e-03 -6.006756207688608e-03 + 4 -6.530653660521009e-02 2.879209213562731e-02 5.233142139867854e-02 + 5 -2.982446690235251e-02 1.898400757046842e-02 2.848944974843073e-02 + 6 4.914321017981097e-03 -4.219343315000353e-03 -9.594650537385556e-03 + +Order 1, Length 18 + Atom X Y Z + 1 -1.593263430726761e-04 3.889969099672965e-04 1.076048417909162e-03 + 2 -4.032162171270492e-02 1.088255125250480e-01 1.070116728383299e-01 + 3 -4.597521280325714e-03 8.685166309623710e-03 1.356728640173031e-02 + 4 3.237045517531817e-02 -1.081990199800070e-01 -9.545995049327292e-02 + 5 4.752780033163199e-03 2.822976676837546e-03 -8.889176064931163e-04 + 6 7.954276628994547e-03 -1.252380670550571e-02 -2.530572089096305e-02 + +Order 1, Length 18 + Atom X Y Z + 1 8.725516940904208e-04 -1.712646983529132e-04 1.551955774435791e-04 + 2 -6.565468456070774e-02 1.070116728383299e-01 2.291959231503971e-01 + 3 6.006756207688608e-03 -1.356728640173031e-02 -2.057894682878405e-02 + 4 5.518489642949599e-02 -9.675388908830862e-02 -2.175620905153393e-01 + 5 4.565118446828699e-03 2.699420588428190e-03 7.811052751785490e-03 + 6 -9.759377267425007e-04 7.809232369344449e-04 9.791383371453772e-04 + + + 3 Order 1, Length 18 + Atom X Y Z + 1 1.392532607653867e-03 1.362274504644371e-03 -4.350741740263411e-04 + 2 4.828118221873170e-03 -4.597521280325714e-03 6.006756207688608e-03 + 3 8.399681987658256e-02 -4.032162171270492e-02 6.565468456070774e-02 + 4 -6.530661684782338e-02 2.879209213966824e-02 -5.233142139867854e-02 + 5 -2.982537793480602e-02 1.898400757041609e-02 -2.848944974843073e-02 + 6 4.914526059934947e-03 -4.219343312611779e-03 9.594650537385556e-03 + +Order 1, Length 18 + Atom X Y Z + 1 -1.593263462314320e-04 3.889969094458861e-04 -1.076048417909162e-03 + 2 -4.597521280325714e-03 8.685166309623710e-03 -1.356728640173031e-02 + 3 -4.032162171270492e-02 1.088255125250480e-01 -1.070116728383299e-01 + 4 3.237000916384151e-02 -1.081990199842352e-01 9.545995049327292e-02 + 5 4.752723924900623e-03 2.822976676164669e-03 8.889176064931163e-04 + 6 7.954428254335042e-03 -1.252380670562505e-02 2.530572089096305e-02 + +Order 1, Length 18 + Atom X Y Z + 1 -8.725516953517201e-04 1.712646952538258e-04 1.551955774435791e-04 + 2 -6.006756207688608e-03 1.356728640173031e-02 -2.057894682878405e-02 + 3 6.565468456070774e-02 -1.070116728383299e-01 2.291959231503971e-01 + 4 -5.518402922518586e-02 9.675388908802221e-02 -2.175620905153393e-01 + 5 -4.564756798721635e-03 -2.699420587866388e-03 7.811052751785490e-03 + 6 9.755933218843846e-04 -7.809232395157938e-04 9.791383371453772e-04 + + + 4 Order 1, Length 18 + Atom X Y Z + 1 -2.220401746382105e-02 9.937768182686012e-03 -6.290678919709193e-07 + 2 -6.530653660521009e-02 3.237045517531817e-02 5.518489642949599e-02 + 3 -6.530661684782338e-02 3.237000916384151e-02 -5.518402922518586e-02 + 4 4.886512815855359e-01 1.850941813322841e-02 0.000000000000000e+00 + 5 -2.609650784830740e-01 -3.375746718648951e-03 0.000000000000000e+00 + 6 -7.486824541739570e-02 -8.981315109530129e-02 0.000000000000000e+00 + +Order 1, Length 18 + Atom X Y Z + 1 -3.990952179270883e-02 4.268359604515107e-03 0.000000000000000e+00 + 2 2.879209213562731e-02 -1.081990199800070e-01 -9.675388908830862e-02 + 3 2.879209213966824e-02 -1.081990199842352e-01 9.675388908802221e-02 + 4 1.850941813322841e-02 5.807092009826126e-01 0.000000000000000e+00 + 5 4.103648359131853e-02 -9.241410255013710e-02 0.000000000000000e+00 + 6 -7.721603265989543e-02 -2.761651735377668e-01 0.000000000000000e+00 + +Order 1, Length 18 + Atom X Y Z + 1 0.000000000000000e+00 0.000000000000000e+00 -4.056032492575604e-04 + 2 5.233142139867854e-02 -9.545995049327292e-02 -2.175620905153393e-01 + 3 -5.233142139867854e-02 9.545995049327292e-02 -2.175620905153393e-01 + 4 0.000000000000000e+00 0.000000000000000e+00 5.447641012601806e-01 + 5 -6.968572761725916e-07 0.000000000000000e+00 -5.934248392818661e-02 + 6 -2.935144134585587e-07 0.000000000000000e+00 -4.989227686908537e-02 + + + 5 Order 1, Length 18 + Atom X Y Z + 1 -1.260978642972650e-01 -2.133679008390087e-01 -6.017522717743281e-07 + 2 -2.982446690235251e-02 4.752780033163199e-03 4.565118446828699e-03 + 3 -2.982537793480602e-02 4.752723924900623e-03 -4.564756798721635e-03 + 4 -2.609650784830740e-01 4.103648359131853e-02 -6.968572761725916e-07 + 5 4.740102308445495e-01 1.634205389708689e-01 0.000000000000000e+00 + 6 -2.729891557161497e-02 -5.929947041374214e-04 0.000000000000000e+00 + +Order 1, Length 18 + Atom X Y Z + 1 -1.617321533555168e-01 -4.546329826750680e-01 0.000000000000000e+00 + 2 1.898400757046842e-02 2.822976676837546e-03 2.699420588428190e-03 + 3 1.898400757041609e-02 2.822976676164669e-03 -2.699420587866388e-03 + 4 -3.375746718648951e-03 -9.241410255013710e-02 0.000000000000000e+00 + 5 1.634205389708689e-01 5.337601721140487e-01 0.000000000000000e+00 + 6 -3.627702500119308e-02 7.643710949752020e-03 0.000000000000000e+00 + +Order 1, Length 18 + Atom X Y Z + 1 0.000000000000000e+00 0.000000000000000e+00 -2.496917379044498e-03 + 2 2.848944974843073e-02 -8.889176064931163e-04 7.811052751785490e-03 + 3 -2.848944974843073e-02 8.889176064931163e-04 7.811052751785490e-03 + 4 0.000000000000000e+00 0.000000000000000e+00 -5.934248392818661e-02 + 5 0.000000000000000e+00 0.000000000000000e+00 4.416225165654435e-02 + 6 3.032150505806402e-07 0.000000000000000e+00 2.056796412238437e-03 + + + 6 Order 1, Length 18 + Atom X Y Z + 1 -6.748610570888743e-03 1.056967833101170e-03 4.012674696216287e-07 + 2 4.914321017981097e-03 7.954276628994547e-03 -9.759377267425007e-04 + 3 4.914526059934947e-03 7.954428254335042e-03 9.755933218843846e-04 + 4 -7.486824541739570e-02 -7.721603265989543e-02 -2.935144134585587e-07 + 5 -2.729891557161497e-02 -3.627702500119308e-02 3.032150505806402e-07 + 6 9.908720802587281e-02 9.652805653446148e-02 0.000000000000000e+00 + +Order 1, Length 18 + Atom X Y Z + 1 2.314726263279958e-03 2.207706223063998e-03 0.000000000000000e+00 + 2 -4.219343315000353e-03 -1.252380670550571e-02 7.809232369344449e-04 + 3 -4.219343312611779e-03 -1.252380670562505e-02 -7.809232395157938e-04 + 4 -8.981315109530129e-02 -2.761651735377668e-01 0.000000000000000e+00 + 5 -5.929947041374214e-04 7.643710949752020e-03 0.000000000000000e+00 + 6 9.652805653446148e-02 2.913613999254719e-01 0.000000000000000e+00 + +Order 1, Length 18 + Atom X Y Z + 1 0.000000000000000e+00 0.000000000000000e+00 1.005116649324077e-04 + 2 -9.594650537385556e-03 -2.530572089096305e-02 9.791383371453772e-04 + 3 9.594650537385556e-03 2.530572089096305e-02 9.791383371453772e-04 + 4 0.000000000000000e+00 0.000000000000000e+00 -4.989227686908537e-02 + 5 0.000000000000000e+00 0.000000000000000e+00 2.056796412238437e-03 + 6 0.000000000000000e+00 0.000000000000000e+00 4.577664602806176e-02 + + + + + # Finishing finite difference calculation for IDERIV # + ###################################################### + ###################################################### + Requested basis set is non-standard + There are 48 shells and 108 basis functions + ********************************************************************** + ** ** + ** VIBRATIONAL ANALYSIS ** + ** -------------------- ** + ** ** + ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** + ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** + ** INFRARED INTENSITIES (KM/MOL) ** + ** ** + ********************************************************************** + + + Mode: 1 2 3 + Frequency: 287.21 1052.83 1107.93 + Force Cnst: 0.0521 0.7500 3.6963 + Red. Mass: 1.0719 1.1485 5.1109 + IR Active: YES YES YES + IR Intens: 121.250 71.872 61.380 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + H 0.000 0.000 0.888 0.576 -0.316 0.000 -0.411 0.051 0.000 + H 0.060 0.217 -0.101 -0.257 -0.201 0.040 0.492 0.067 -0.034 + H -0.060 -0.217 -0.101 -0.257 -0.201 -0.040 0.492 0.067 0.034 + C 0.000 0.000 0.005 0.040 0.068 0.000 0.431 -0.083 0.000 + O 0.000 0.000 -0.065 -0.069 0.004 0.000 -0.361 0.046 0.000 + H 0.000 0.000 0.293 0.563 -0.160 0.000 0.017 0.083 0.000 + TransDip 0.000 0.000 0.353 0.266 -0.052 0.000 0.250 -0.022 0.000 + + Mode: 4 5 6 + Frequency: 1165.52 1342.58 1463.89 + Force Cnst: 1.0201 1.3783 1.4451 + Red. Mass: 1.2745 1.2978 1.1445 + IR Active: YES YES YES + IR Intens: 0.797 27.645 2.851 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + H 0.000 0.000 -0.005 0.736 -0.295 0.000 -0.016 -0.002 0.000 + H -0.629 0.127 -0.188 0.169 0.192 -0.108 0.471 0.220 0.080 + H 0.629 -0.127 -0.188 0.169 0.192 0.108 0.471 0.220 -0.080 + C 0.000 0.000 0.138 -0.031 -0.124 0.000 -0.110 -0.010 0.000 + O 0.000 0.000 -0.062 -0.017 0.084 0.000 -0.013 -0.002 0.000 + H 0.000 0.000 -0.287 -0.438 0.045 0.000 0.592 -0.288 0.000 + TransDip 0.000 0.000 0.029 0.161 -0.049 0.000 -0.051 0.018 0.000 + + Mode: 7 8 9 + Frequency: 1482.70 1492.77 2958.04 + Force Cnst: 1.3537 1.3741 5.3357 + Red. Mass: 1.0451 1.0466 1.0350 + IR Active: YES YES YES + IR Intens: 4.003 5.622 55.477 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + H 0.000 0.000 -0.011 -0.095 0.032 0.000 -0.005 -0.003 0.000 + H -0.323 -0.362 0.060 -0.296 0.457 -0.401 0.204 -0.315 -0.554 + H 0.323 0.362 0.060 -0.296 0.457 0.401 0.204 -0.315 0.554 + C 0.000 0.000 -0.057 0.031 -0.045 0.000 -0.041 0.028 0.000 + O 0.000 0.000 -0.009 0.004 -0.019 0.000 -0.002 0.000 0.000 + H 0.000 0.000 0.720 0.244 -0.113 0.000 0.118 0.296 0.000 + TransDip 0.000 0.000 0.064 0.028 0.071 0.000 -0.221 0.089 0.000 + + Mode: 10 11 12 + Frequency: 3011.84 3068.95 3906.36 + Force Cnst: 5.9072 6.0987 9.5900 + Red. Mass: 1.1053 1.0990 1.0667 + IR Active: YES YES YES + IR Intens: 46.358 21.860 53.009 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + H 0.000 0.000 0.002 0.002 -0.015 0.000 0.445 0.893 0.000 + H -0.218 0.351 0.570 -0.066 0.086 0.182 0.003 0.000 0.000 + H 0.218 -0.351 0.570 -0.066 0.086 -0.182 0.003 0.000 0.000 + C 0.000 0.000 -0.094 -0.019 -0.089 0.000 0.001 -0.002 0.000 + O 0.000 0.000 0.000 0.000 0.001 0.000 -0.029 -0.055 0.000 + H 0.000 0.000 -0.025 0.359 0.879 0.000 0.004 0.012 0.000 + TransDip 0.000 0.000 -0.218 -0.040 -0.144 0.000 0.157 0.172 0.000 + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + This Molecule has 0 Imaginary Frequencies + Zero point vibrational energy: 31.938 kcal/mol + + Atom 1 Element H Has Mass 1.00783 + Atom 2 Element H Has Mass 1.00783 + Atom 3 Element H Has Mass 1.00783 + Atom 4 Element C Has Mass 12.00000 + Atom 5 Element O Has Mass 15.99491 + Atom 6 Element H Has Mass 1.00783 + Molecular Mass: 32.026230 amu + Principal axes and moments of inertia in amu*Bohr^2: + 1 2 3 + Eigenvalues -- 14.11641 72.69681 75.26757 + X 0.99893 0.04614 0.00000 + Y -0.04614 0.99893 0.00000 + Z 0.00000 0.00000 1.00000 + Rotational Symmetry Number is 1 + The Molecule is an Asymmetric Top + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.889 kcal/mol + Vibrational Enthalpy: 32.273 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 36.324 cal/mol.K + Rotational Entropy: 18.985 cal/mol.K + Vibrational Entropy: 1.735 cal/mol.K + + Total Enthalpy: 34.643 kcal/mol + Total Entropy: 57.045 cal/mol.K +Archival summary: +1\1\node71\FREQ\ProcedureUnspecified\BasisUnspecified\114\edames\MonJun2315:25:322014MonJun2315:25:322014\0\\#,FREQ,ProcedureUnspecified,BasisUnspecified,\\0,1\O\H,1,0.961103\C,1,1.41574,2,109.782\H,3,1.09468,1,107.108,2,-180,0\H,3,1.10031,1,111.99,2,-61.3728,0\H,3,1.10031,1,111.99,2,61.3728,0\\\@ + + Total job time: 773.31s(wall), 735.08s(cpu) + Mon Jun 23 15:25:32 2014 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +cleanup process ... done +remove work dirs /scratch/edames/qchem13869.0 -- /scratch/edames/qchem13869.3 +rm -rf /scratch/edames/qchem13869.0 +rm -rf /scratch/edames/qchem13869.1 +rm -rf /scratch/edames/qchem13869.2 +rm -rf /scratch/edames/qchem13869.3 +rm -rf /scratch/edames/qchem13869 diff --git a/examples/cantherm/reactions/CH3OH+HCO/ch3oh.py b/examples/cantherm/reactions/CH3OH+HCO/ch3oh.py new file mode 100644 index 0000000000..089e7f17a8 --- /dev/null +++ b/examples/cantherm/reactions/CH3OH+HCO/ch3oh.py @@ -0,0 +1,32 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +atoms = { + 'C': 1, + 'H': 4, + 'O': 1, +} + +bonds = { + 'C-O': 1, + 'C-H': 3, + 'O-H': 1, +} + +linear = False + +externalSymmetry = 1 + +spinMultiplicity = 2 + +opticalIsomers = 1 #confirmed + +energy = { + 'M08SO': QchemLog('ch3oh.out'), +} + +geometry = QchemLog('ch3oh.out') + +frequencies = QchemLog('ch3oh.out') + + diff --git a/examples/cantherm/reactions/CH3OH+HCO/hco.out b/examples/cantherm/reactions/CH3OH+HCO/hco.out new file mode 100644 index 0000000000..3e8e406e59 --- /dev/null +++ b/examples/cantherm/reactions/CH3OH+HCO/hco.out @@ -0,0 +1,4386 @@ + +Running Job 1 of 2 hco.in +qchem hco.in_28563.0 /scratch/edames/qchem28563/ 2 +/opt/qchem/bin/mpi/mpirun_qchem -machinefile /tmp/317675.1.normal3/hostfile -np 2 /opt/qchem/exe/qcprog.exe hco.in_28563.0 /scratch/edames/qchem28563/ + +Process 0 of 2 is on node65.cluster - thread support 0 +Process 1 of 2 is on node65.cluster - thread support 0 +initial socket setup ...start +initial socket setup ...done +now start server 0 ... +set process cleaner + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014). + + Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, + T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, + M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, + P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, + G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, + K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, + S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, + R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, + L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, + Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, + Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, + C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, + C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, + S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, + N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, + J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, + D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, + S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, + A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, + M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, + S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, + B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, + W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, + H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, + J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, + C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, + V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, + J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, + G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, + A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, + D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, + N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang + + Q-Chem 4.2.0 for Intel X86 Linux + + Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jun 23 15:14:50 2014 + +Host: +0 + + Scratch files written to /scratch/edames/qchem28563.0// + May2514 8580_ilyak 4150 + Parallel job on 2 processors +Processing $rem in /opt/qchem/config/preferences. + MEM_TOTAL 2000 +Warning: disabling incdft. + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/forms1/BasisType.C, line 1209: + + Setting pure/cartesian flag to 2111 for general basis + + +Finally everything over in PARseQInput + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$rem +XC_GRID 000075000434 +JOBTYPE opt +EXCHANGE M08SO +SCF_ALGORITHM DIIS_GDM +BASIS gen +GUI=2 +UNRESTRICTED TRUE +CORRELATION NONE +$end + +$comment +c5h11o-2 +$end + +$molecule +0 2 +C 4.19057 0.30830 -0.15712 +O 5.41003 0.30830 -0.15712 +H 3.67457 0.59927 -1.00217 +$end + +$basis +H 0 +S 3 1.00 +3.386500000000E+01 2.549380000000E-02 +5.094790000000E+00 1.903730000000E-01 +1.158790000000E+00 8.521610000000E-01 +S 1 1.00 +3.258400000000E-01 1.000000000000E+00 +S 1 1.00 +1.027410000000E-01 1.000000000000E+00 +S 1 1.00 +3.600000000000E-02 1.000000000000E+00 +P 1 1.00 +1.500000000000E+00 1.000000000000E+00 +P 1 1.00 +3.750000000000E-01 1.000000000000E+00 +**** +C 0 +S 6 1.00 +4.563240000000E+03 1.966650000000E-03 +6.820240000000E+02 1.523060000000E-02 +1.549730000000E+02 7.612690000000E-02 +4.445530000000E+01 2.608010000000E-01 +1.302900000000E+01 6.164620000000E-01 +1.827730000000E+00 2.210060000000E-01 +S 3 1.00 +2.096420000000E+01 1.146600000000E-01 +4.803310000000E+00 9.199990000000E-01 +1.459330000000E+00 -3.030680000000E-03 +S 1 1.00 +4.834560000000E-01 1.000000000000E+00 +S 1 1.00 +1.455850000000E-01 1.000000000000E+00 +S 1 1.00 +4.380000000000E-02 1.000000000000E+00 +P 3 1.00 +2.096420000000E+01 4.024870000000E-02 +4.803310000000E+00 2.375940000000E-01 +1.459330000000E+00 8.158540000000E-01 +P 1 1.00 +4.834560000000E-01 1.000000000000E+00 +P 1 1.00 +1.455850000000E-01 1.000000000000E+00 +P 1 1.00 +4.380000000000E-02 1.000000000000E+00 +D 1 1.00 +1.252000000000E+00 1.000000000000E+00 +D 1 1.00 +3.130000000000E-01 1.000000000000E+00 +F 1 1.00 +8.000000000000E-01 1.000000000000E+00 +**** +O 0 +S 6 1.00 +8.588500000000E+03 1.895150000000E-03 +1.297230000000E+03 1.438590000000E-02 +2.992960000000E+02 7.073200000000E-02 +8.737710000000E+01 2.400010000000E-01 +2.567890000000E+01 5.947970000000E-01 +3.740040000000E+00 2.808020000000E-01 +S 3 1.00 +4.211750000000E+01 1.138890000000E-01 +9.628370000000E+00 9.208110000000E-01 +2.853320000000E+00 -3.274470000000E-03 +S 1 1.00 +9.056610000000E-01 1.000000000000E+00 +S 1 1.00 +2.556110000000E-01 1.000000000000E+00 +S 1 1.00 +8.450000000000E-02 1.000000000000E+00 +P 3 1.00 +4.211750000000E+01 3.651140000000E-02 +9.628370000000E+00 2.371530000000E-01 +2.853320000000E+00 8.197020000000E-01 +P 1 1.00 +9.056610000000E-01 1.000000000000E+00 +P 1 1.00 +2.556110000000E-01 1.000000000000E+00 +P 1 1.00 +8.450000000000E-02 1.000000000000E+00 +D 1 1.00 +2.584000000000E+00 1.000000000000E+00 +D 1 1.00 +6.460000000000E-01 1.000000000000E+00 +F 1 1.00 +1.400000000000E+00 1.000000000000E+00 +**** +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5970452449 0.1628397854 0.0000000000 + 2 O -0.6048693788 -0.0432765137 0.0000000000 + 3 H 1.2566835611 -0.6308266025 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 26.0745873219 hartrees + There are 8 alpha and 7 beta electrons + Requested basis set is non-standard + There are 30 shells and 78 basis functions + +Total QAlloc Memory Limit 2000 MB +Mega-Array Size 61 MB +MEM_STATIC part 62 MB + A cutoff of 1.0D-12 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.22E-03 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000003 hartrees + Guess MOs from core Hamiltonian diagonalization + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -93.8506071309 2.27E-01 + 2 -94.9885383754 7.85E-02 + 3 -104.5468810687 1.17E-01 + 4 -109.1611115907 8.27E-02 + 5 -111.3662098747 6.01E-02 + 6 -113.3351671227 2.40E-02 + 7 -113.7161820081 1.07E-02 + 8 -113.7847470876 4.83E-03 Done DIIS. Switching to GDM + 9 -113.7984245795 3.09E-02 Normal BFGS step + 10 -113.7984759846 2.68E-02 Normal BFGS step + 11 -113.7993777547 4.08E-03 Normal BFGS step + 12 -113.7994456831 2.98E-03 Normal BFGS step + 13 -113.7994642066 7.51E-04 Normal BFGS step + 14 -113.7994671961 4.08E-04 Normal BFGS step + 15 -113.7994678555 1.79E-04 Normal BFGS step + 16 -113.7994679853 7.05E-05 Normal BFGS step + 17 -113.7994680117 1.26E-05 Normal BFGS step + 18 -113.7994680130 2.43E-06 Normal BFGS step + 19 -113.7994680131 8.02E-07 Normal BFGS step + 20 -113.7994680131 2.34E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 7.709429154095782E-010 + 21 -113.7994680131 4.72E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 7.709429154095782E-010 + 22 -113.7994680131 1.42E-08 Normal BFGS step + 23 -113.7994680131 5.96E-09 Convergence criterion met + --------------------------------------- + = 0.7541 + SCF time: CPU 59.31 s wall 65.30 s + SCF energy in the final basis set = -113.7994680131 + Total energy in the final basis set = -113.7994680131 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.640 -10.614 -1.210 -0.740 -0.598 -0.528 -0.507 -0.308 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.030 -0.015 0.023 0.042 0.050 0.101 0.169 0.183 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.204 0.213 0.281 0.371 0.483 0.534 0.537 0.586 + 4 A" 14 A' 15 A' 16 A' 17 A' 18 A' 5 A" 6 A" + 0.602 0.682 0.761 0.806 0.929 0.965 0.997 1.046 + 19 A' 20 A' 21 A' 7 A" 22 A' 23 A' 8 A" 24 A' + 1.074 1.139 1.312 1.430 1.481 1.621 1.641 1.926 + 9 A" 25 A' 26 A' 27 A' 28 A' 10 A" 29 A' 11 A" + 2.059 2.251 2.383 2.716 2.782 2.800 2.849 2.877 + 30 A' 31 A' 32 A' 12 A" 13 A" 33 A' 34 A' 14 A" + 2.996 3.042 3.133 3.187 3.191 3.370 3.466 3.481 + 35 A' 36 A' 15 A" 37 A' 16 A" 38 A' 39 A' 17 A" + 3.762 3.953 4.110 4.267 4.947 4.978 5.054 5.062 + 40 A' 41 A' 18 A" 42 A' 43 A' 19 A" 20 A" 44 A' + 5.072 5.301 5.309 5.651 6.088 6.218 6.706 6.723 + 45 A' 21 A" 46 A' 47 A' 22 A" 48 A' 23 A" 49 A' + 6.828 7.068 7.137 7.435 24.306 49.752 + 50 A' 24 A" 51 A' 52 A' 53 A' 54 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.630 -10.601 -1.187 -0.709 -0.567 -0.501 -0.461 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' + -- Virtual -- + -0.063 -0.028 -0.022 0.017 0.031 0.048 0.093 0.166 + 7 A' 8 A' 2 A" 9 A' 10 A' 3 A" 11 A' 12 A' + 0.183 0.201 0.212 0.282 0.381 0.498 0.545 0.547 + 13 A' 4 A" 14 A' 15 A' 16 A' 17 A' 5 A" 18 A' + 0.603 0.623 0.707 0.771 0.818 0.940 0.968 1.007 + 6 A" 19 A' 20 A' 21 A' 7 A" 22 A' 23 A' 8 A" + 1.064 1.073 1.164 1.327 1.445 1.489 1.637 1.657 + 24 A' 9 A" 25 A' 26 A' 27 A' 28 A' 10 A" 29 A' + 1.922 2.088 2.257 2.393 2.722 2.807 2.835 2.900 + 11 A" 30 A' 31 A' 32 A' 12 A" 13 A" 33 A' 34 A' + 2.913 3.027 3.064 3.203 3.246 3.275 3.396 3.491 + 14 A" 35 A' 36 A' 15 A" 16 A" 37 A' 38 A' 17 A" + 3.540 3.750 3.962 4.118 4.305 4.964 4.984 5.046 + 39 A' 40 A' 41 A' 18 A" 42 A' 43 A' 19 A" 20 A" + 5.066 5.120 5.284 5.295 5.630 6.067 6.228 6.722 + 44 A' 45 A' 46 A' 21 A" 47 A' 22 A" 48 A' 23 A" + 6.733 6.805 7.048 7.143 7.416 24.312 49.759 + 49 A' 50 A' 24 A" 51 A' 52 A' 53 A' 54 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.015721 0.613948 + 2 O -0.137893 0.275295 + 3 H 0.153614 0.110758 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.7852 Y -0.8413 Z 0.0000 + Tot 1.9735 + Quadrupole Moments (Debye-Ang) + XX -11.3110 XY -1.2211 YY -11.9333 + XZ 0.0000 YZ 0.0000 ZZ -11.1414 + Octopole Moments (Debye-Ang^2) + XXX -1.1508 XXY -1.9939 XYY -0.9477 + YYY -2.2647 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.6373 YZZ -0.5179 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -40.5341 XXXY -2.9595 XXYY -9.6632 + XYYY -2.1438 YYYY -15.7489 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5123 XYZZ -0.4359 YYZZ -4.3814 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.4078 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -8.8550906 10.7563723 -1.9012817 + 2 -3.3726965 1.5290034 1.8436931 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 0.1187573 -0.0740051 -0.0447522 + 2 -0.0245917 -0.0185577 0.0431494 + 3 0.0000000 -0.0000000 0.0000000 + Max gradient component = 1.188E-01 + RMS gradient = 5.206E-02 + Gradient time: CPU 3.81 s wall 4.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 3 9 0 0 0 0 0 0 + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 0.5970452449 0.1628397854 0.0000000000 + 2 O -0.6048693788 -0.0432765137 0.0000000000 + 3 H 1.2566835611 -0.6308266025 0.0000000000 + Point Group: cs Number of degrees of freedom: 3 + + + Energy is -113.799468013 + + + Attempting to Generate Delocalized Internal Coordinates + GETINT wrote B to file, NVib is 3 + calling HSSCONV + HCONV 3*NATOMS: 9 + wrote HINT to file + writing hessian + + 3 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.160000 0.424770 0.956229 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.01563664 + Step Taken. Stepsize is 0.177684 + + Maximum Tolerance Cnvgd? + Gradient 0.098235 0.000300 NO + Displacement 0.156677 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.141029 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5524943802 0.1585499102 0.0000000000 + 2 O -0.6118566910 -0.0204904708 0.0000000000 + 3 H 1.3082217380 -0.6493227702 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 26.5271684210 hartrees + There are 8 alpha and 7 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-12 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.07E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 15 + Numerical integral = 14.987550834637 + Relative error = -0.0829944358 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -113.8077414928 5.93E-03 Done DIIS. Switching to GDM + 2 -113.8077656253 1.88E-02 Normal BFGS step + 3 -113.8073902764 2.86E-02 Line search: overstep + 4 -113.8083162435 4.10E-03 Normal BFGS step + 5 -113.8084283859 2.14E-03 Normal BFGS step + 6 -113.8084486490 5.17E-04 Normal BFGS step + 7 -113.8084509575 2.09E-04 Normal BFGS step + 8 -113.8084512700 9.59E-05 Normal BFGS step + 9 -113.8084513134 4.65E-05 Normal BFGS step + 10 -113.8084513225 1.59E-05 Normal BFGS step + 11 -113.8084513241 7.58E-06 Normal BFGS step + 12 -113.8084513243 2.26E-06 Normal BFGS step + 13 -113.8084513244 9.66E-07 Normal BFGS step + 14 -113.8084513244 1.78E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.274680249187867E-010 + 15 -113.8084513244 4.68E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.274680249187867E-010 + 16 -113.8084513244 1.00E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.274680249187867E-010 + 17 -113.8084513244 3.10E-09 Convergence criterion met + --------------------------------------- + = 0.7539 + SCF time: CPU 42.95 s wall 46.43 s + SCF energy in the final basis set = -113.8084513244 + Total energy in the final basis set = -113.8084513244 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.638 -10.612 -1.231 -0.719 -0.602 -0.537 -0.521 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.020 -0.014 0.022 0.043 0.052 0.099 0.170 0.176 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.205 0.216 0.281 0.380 0.474 0.531 0.537 0.583 + 4 A" 14 A' 15 A' 16 A' 17 A' 18 A' 5 A" 6 A" + 0.615 0.674 0.789 0.804 0.919 0.961 0.982 1.031 + 19 A' 20 A' 21 A' 7 A" 22 A' 23 A' 8 A" 24 A' + 1.074 1.125 1.337 1.391 1.477 1.628 1.669 1.953 + 9 A" 25 A' 26 A' 27 A' 28 A' 10 A" 29 A' 11 A" + 2.093 2.299 2.411 2.713 2.777 2.791 2.825 2.890 + 30 A' 31 A' 32 A' 12 A" 13 A" 33 A' 34 A' 14 A" + 2.992 3.028 3.124 3.166 3.184 3.355 3.477 3.537 + 35 A' 36 A' 15 A" 37 A' 16 A" 38 A' 39 A' 17 A" + 3.655 4.006 4.037 4.188 4.859 4.978 5.003 5.062 + 40 A' 18 A" 41 A' 42 A' 43 A' 19 A" 44 A' 20 A" + 5.084 5.333 5.356 5.672 6.233 6.358 6.711 6.734 + 45 A' 46 A' 21 A" 47 A' 22 A" 48 A' 23 A" 49 A' + 6.885 7.067 7.142 7.463 24.254 49.817 + 50 A' 24 A" 51 A' 52 A' 53 A' 54 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.628 -10.599 -1.210 -0.688 -0.572 -0.515 -0.475 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' + -- Virtual -- + -0.055 -0.031 -0.015 0.015 0.031 0.052 0.089 0.165 + 7 A' 8 A' 2 A" 9 A' 10 A' 3 A" 11 A' 12 A' + 0.178 0.201 0.214 0.280 0.387 0.490 0.541 0.545 + 13 A' 4 A" 14 A' 15 A' 16 A' 17 A' 18 A' 5 A" + 0.602 0.635 0.699 0.800 0.816 0.932 0.963 0.994 + 6 A" 19 A' 20 A' 21 A' 7 A" 22 A' 23 A' 8 A" + 1.047 1.072 1.151 1.349 1.418 1.484 1.642 1.684 + 24 A' 9 A" 25 A' 26 A' 27 A' 28 A' 10 A" 29 A' + 1.950 2.117 2.298 2.425 2.717 2.801 2.829 2.892 + 11 A" 30 A' 31 A' 32 A' 12 A" 13 A" 33 A' 34 A' + 2.926 3.011 3.048 3.197 3.237 3.243 3.371 3.533 + 14 A" 35 A' 36 A' 15 A" 37 A' 16 A" 38 A' 39 A' + 3.542 3.676 4.009 4.047 4.222 4.884 4.982 5.002 + 17 A" 40 A' 18 A" 41 A' 42 A' 43 A' 19 A" 44 A' + 5.054 5.128 5.308 5.351 5.643 6.214 6.376 6.725 + 20 A" 45 A' 46 A' 21 A" 47 A' 22 A" 48 A' 23 A" + 6.740 6.868 7.047 7.145 7.445 24.262 49.824 + 49 A' 50 A' 24 A" 51 A' 52 A' 53 A' 54 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014814 0.605889 + 2 O -0.120106 0.242845 + 3 H 0.134920 0.151266 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6457 Y -0.8216 Z 0.0000 + Tot 1.8394 + Quadrupole Moments (Debye-Ang) + XX -11.3853 XY -1.1867 YY -12.0116 + XZ 0.0000 YZ 0.0000 ZZ -11.1229 + Octopole Moments (Debye-Ang^2) + XXX -0.7337 XXY -1.9868 XYY -0.9589 + YYY -2.2886 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.6071 YZZ -0.5429 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -40.2027 XXXY -2.2566 XXYY -9.8237 + XYYY -1.3154 YYYY -16.3803 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5528 XYZZ -0.1846 YYZZ -4.4751 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3527 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.1359988 11.1166123 -1.9806135 + 2 -2.9763445 1.3692995 1.6070450 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 0.0225924 -0.0151986 -0.0073939 + 2 -0.0039690 -0.0029402 0.0069092 + 3 0.0000000 -0.0000000 0.0000000 + Max gradient component = 2.259E-02 + RMS gradient = 9.822E-03 + Gradient time: CPU 3.58 s wall 3.54 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 3 9 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 0.5524943802 0.1585499102 0.0000000000 + 2 O -0.6118566910 -0.0204904708 0.0000000000 + 3 H 1.3082217380 -0.6493227702 0.0000000000 + Point Group: cs Number of degrees of freedom: 3 + + + Energy is -113.808451324 + + GETINT wrote B to file, NVib is 3 + Hessian Updated using BFGS Update + + 3 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.161315 0.391656 0.876474 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00059640 + Step Taken. Stepsize is 0.035197 + + Maximum Tolerance Cnvgd? + Gradient 0.018227 0.000300 NO + Displacement 0.033715 0.001200 NO + Energy change -0.008983 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024442 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5435561672 0.1592335146 0.0000000000 + 2 O -0.6107519883 -0.0173602359 0.0000000000 + 3 H 1.3160552483 -0.6531366095 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 26.6706315793 hartrees + There are 8 alpha and 7 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-12 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.03E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -113.8059487088 1.34E-03 Done DIIS. Switching to GDM + 2 -113.8087243032 3.79E-03 Normal BFGS step + 3 -113.8087090311 5.96E-03 Line search: overstep + 4 -113.8087521124 8.62E-04 Normal BFGS step + 5 -113.8087578640 5.59E-04 Normal BFGS step + 6 -113.8087589910 1.18E-04 Normal BFGS step + 7 -113.8087591041 3.29E-05 Normal BFGS step + 8 -113.8087591168 1.13E-05 Normal BFGS step + 9 -113.8087591176 5.01E-06 Normal BFGS step + 10 -113.8087591176 2.23E-06 Normal BFGS step + 11 -113.8087591177 6.05E-07 Normal BFGS step + 12 -113.8087591177 2.43E-07 Normal BFGS step + 13 -113.8087591177 1.14E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 4.675474410409386E-009 + 14 -113.8087591177 3.47E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 4.675474410409386E-009 + 15 -113.8087591177 8.41E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 36.73 s wall 37.50 s + SCF energy in the final basis set = -113.8087591177 + Total energy in the final basis set = -113.8087591177 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.638 -10.611 -1.237 -0.715 -0.604 -0.539 -0.525 -0.288 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.174 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.204 0.217 0.281 0.382 0.471 0.532 0.537 0.582 + 4 A" 14 A' 15 A' 16 A' 17 A' 18 A' 5 A" 6 A" + 0.618 0.674 0.797 0.805 0.916 0.960 0.979 1.028 + 19 A' 20 A' 21 A' 7 A" 22 A' 23 A' 8 A" 24 A' + 1.073 1.124 1.339 1.387 1.477 1.630 1.673 1.959 + 9 A" 25 A' 26 A' 27 A' 28 A' 10 A" 29 A' 11 A" + 2.098 2.311 2.418 2.712 2.777 2.790 2.823 2.894 + 30 A' 31 A' 32 A' 12 A" 13 A" 33 A' 34 A' 14 A" + 2.989 3.025 3.121 3.162 3.183 3.351 3.479 3.552 + 35 A' 36 A' 15 A" 37 A' 16 A" 38 A' 39 A' 17 A" + 3.642 3.988 4.057 4.174 4.833 4.978 5.000 5.064 + 40 A' 18 A" 41 A' 42 A' 43 A' 19 A" 44 A' 20 A" + 5.087 5.339 5.369 5.674 6.270 6.394 6.712 6.736 + 45 A' 46 A' 21 A" 47 A' 22 A" 48 A' 23 A" 49 A' + 6.903 7.065 7.141 7.470 24.252 49.835 + 50 A' 24 A" 51 A' 52 A' 53 A' 54 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.628 -10.598 -1.216 -0.684 -0.573 -0.519 -0.479 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.054 0.087 0.165 + 7 A' 8 A' 2 A" 9 A' 10 A' 3 A" 11 A' 12 A' + 0.178 0.200 0.214 0.280 0.388 0.488 0.541 0.545 + 13 A' 4 A" 14 A' 15 A' 16 A' 17 A' 18 A' 5 A" + 0.602 0.638 0.698 0.808 0.817 0.930 0.962 0.991 + 6 A" 19 A' 20 A' 21 A' 7 A" 22 A' 23 A' 8 A" + 1.044 1.072 1.151 1.351 1.414 1.485 1.644 1.688 + 24 A' 9 A" 25 A' 26 A' 27 A' 28 A' 10 A" 29 A' + 1.956 2.121 2.308 2.432 2.717 2.801 2.829 2.892 + 11 A" 30 A' 31 A' 32 A' 12 A" 13 A" 33 A' 34 A' + 2.930 3.007 3.045 3.195 3.232 3.243 3.364 3.533 + 14 A" 35 A' 36 A' 15 A" 37 A' 16 A" 38 A' 39 A' + 3.556 3.671 3.991 4.068 4.208 4.861 4.982 4.999 + 17 A" 40 A' 18 A" 41 A' 42 A' 43 A' 19 A" 44 A' + 5.055 5.131 5.314 5.364 5.646 6.253 6.413 6.725 + 20 A" 45 A' 46 A' 21 A" 47 A' 22 A" 48 A' 23 A" + 6.742 6.887 7.045 7.144 7.452 24.260 49.842 + 49 A' 50 A' 24 A" 51 A' 52 A' 53 A' 54 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.015586 0.600271 + 2 O -0.114504 0.237005 + 3 H 0.130090 0.162724 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.5955 Y -0.8093 Z 0.0000 + Tot 1.7890 + Quadrupole Moments (Debye-Ang) + XX -11.4171 XY -1.1691 YY -12.0256 + XZ 0.0000 YZ 0.0000 ZZ -11.1147 + Octopole Moments (Debye-Ang^2) + XXX -0.7530 XXY -1.9597 XYY -0.9949 + YYY -2.2827 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.6217 YZZ -0.5446 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -40.1443 XXXY -2.0908 XXYY -9.8688 + XYYY -1.1563 YYYY -16.5556 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5503 XYZZ -0.1379 YYZZ -4.5001 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3360 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.2152252 11.1897625 -1.9745372 + 2 -2.9283432 1.3681534 1.5601898 + 3 0.0000000 -0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 -0.0010499 0.0029950 -0.0019451 + 2 -0.0024648 0.0004658 0.0019990 + 3 0.0000000 -0.0000000 -0.0000000 + Max gradient component = 2.995E-03 + RMS gradient = 1.638E-03 + Gradient time: CPU 3.62 s wall 3.65 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 3 9 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 0.5435561672 0.1592335146 0.0000000000 + 2 O -0.6107519883 -0.0173602359 0.0000000000 + 3 H 1.3160552483 -0.6531366095 0.0000000000 + Point Group: cs Number of degrees of freedom: 3 + + + Energy is -113.808759118 + + GETINT wrote B to file, NVib is 3 + Hessian Updated using BFGS Update + + 3 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.161105 0.310764 1.071275 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002974 + Step Taken. Stepsize is 0.008532 + + Maximum Tolerance Cnvgd? + Gradient 0.003304 0.000300 NO + Displacement 0.005873 0.001200 NO + Energy change -0.000308 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007565 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5427373127 0.1602326125 0.0000000000 + 2 O -0.6127039796 -0.0167714678 0.0000000000 + 3 H 1.3188260942 -0.6547244755 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 26.6323885112 hartrees + There are 8 alpha and 7 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-12 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 15 + Numerical integral = 14.997616971783 + Relative error = -0.0158868548 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -113.8078485537 1.75E-04 Done DIIS. Switching to GDM + 2 -113.8087755332 2.91E-04 Normal BFGS step + 3 -113.8087758956 2.95E-04 Normal BFGS step + 4 -113.8087760470 1.57E-04 Normal BFGS step + 5 -113.8087761016 3.86E-05 Normal BFGS step + 6 -113.8087761109 1.13E-05 Normal BFGS step + 7 -113.8087761114 3.33E-06 Normal BFGS step + 8 -113.8087761115 1.07E-06 Normal BFGS step + 9 -113.8087761115 3.85E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 8.000000000000000E-011 + 10 -113.8087761115 2.19E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 8.000000000000000E-011 + 11 -113.8087761115 3.90E-08 Normal BFGS step + 12 -113.8087761115 2.10E-08 Normal BFGS step + 13 -113.8087761115 5.31E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 31.74 s wall 32.73 s + SCF energy in the final basis set = -113.8087761115 + Total energy in the final basis set = -113.8087761115 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.638 -10.612 -1.236 -0.714 -0.603 -0.539 -0.525 -0.289 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.204 0.217 0.280 0.382 0.470 0.531 0.537 0.582 + 4 A" 14 A' 15 A' 16 A' 17 A' 18 A' 5 A" 6 A" + 0.618 0.673 0.797 0.804 0.916 0.960 0.978 1.028 + 19 A' 20 A' 21 A' 7 A" 22 A' 23 A' 8 A" 24 A' + 1.073 1.123 1.337 1.384 1.477 1.629 1.673 1.958 + 9 A" 25 A' 26 A' 27 A' 28 A' 10 A" 29 A' 11 A" + 2.097 2.314 2.417 2.712 2.776 2.790 2.822 2.893 + 30 A' 31 A' 32 A' 12 A" 13 A" 33 A' 34 A' 14 A" + 2.990 3.024 3.121 3.161 3.183 3.348 3.479 3.550 + 35 A' 36 A' 15 A" 37 A' 16 A" 38 A' 39 A' 17 A" + 3.636 3.982 4.052 4.168 4.827 4.977 4.999 5.063 + 40 A' 18 A" 41 A' 42 A' 43 A' 19 A" 44 A' 20 A" + 5.086 5.337 5.366 5.666 6.266 6.387 6.711 6.736 + 45 A' 46 A' 21 A" 47 A' 22 A" 48 A' 23 A" 49 A' + 6.899 7.065 7.141 7.469 24.245 49.833 + 50 A' 24 A" 51 A' 52 A' 53 A' 54 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.628 -10.599 -1.216 -0.684 -0.573 -0.519 -0.479 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 7 A' 8 A' 2 A" 9 A' 10 A' 3 A" 11 A' 12 A' + 0.177 0.200 0.214 0.280 0.387 0.487 0.541 0.544 + 13 A' 4 A" 14 A' 15 A' 16 A' 17 A' 18 A' 5 A" + 0.601 0.638 0.697 0.807 0.816 0.930 0.962 0.990 + 6 A" 19 A' 20 A' 21 A' 7 A" 22 A' 23 A' 8 A" + 1.044 1.072 1.149 1.350 1.411 1.485 1.643 1.688 + 24 A' 9 A" 25 A' 26 A' 27 A' 28 A' 10 A" 29 A' + 1.955 2.120 2.311 2.431 2.717 2.801 2.828 2.891 + 11 A" 30 A' 31 A' 32 A' 12 A" 13 A" 33 A' 34 A' + 2.930 3.006 3.043 3.195 3.230 3.243 3.361 3.531 + 14 A" 35 A' 36 A' 15 A" 37 A' 16 A" 38 A' 39 A' + 3.554 3.667 3.985 4.063 4.202 4.854 4.981 4.998 + 17 A" 40 A' 18 A" 41 A' 42 A' 43 A' 19 A" 44 A' + 5.055 5.129 5.312 5.362 5.638 6.248 6.407 6.724 + 20 A" 45 A' 46 A' 21 A" 47 A' 22 A" 48 A' 23 A" + 6.741 6.883 7.045 7.143 7.451 24.253 49.839 + 49 A' 50 A' 24 A" 51 A' 52 A' 53 A' 54 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014712 0.598601 + 2 O -0.114768 0.236395 + 3 H 0.129480 0.165005 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.5986 Y -0.8064 Z 0.0000 + Tot 1.7904 + Quadrupole Moments (Debye-Ang) + XX -11.4206 XY -1.1662 YY -12.0303 + XZ 0.0000 YZ 0.0000 ZZ -11.1225 + Octopole Moments (Debye-Ang^2) + XXX -0.7143 XXY -1.9650 XYY -0.9817 + YYY -2.2923 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.6137 YZZ -0.5464 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -40.2455 XXXY -2.0724 XXYY -9.8869 + XYYY -1.1316 YYYY -16.5909 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5741 XYZZ -0.1280 YYZZ -4.5078 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3466 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.2109601 11.1855396 -1.9745794 + 2 -2.9217182 1.3680255 1.5536927 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 -0.0000280 0.0002561 -0.0002281 + 2 -0.0006278 0.0002020 0.0004258 + 3 -0.0000000 0.0000000 -0.0000000 + Max gradient component = 6.278E-04 + RMS gradient = 2.857E-04 + Gradient time: CPU 3.52 s wall 3.54 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 3 9 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 0.5427373127 0.1602326125 0.0000000000 + 2 O -0.6127039796 -0.0167714678 0.0000000000 + 3 H 1.3188260942 -0.6547244755 0.0000000000 + Point Group: cs Number of degrees of freedom: 3 + + + Energy is -113.808776111 + + GETINT wrote B to file, NVib is 3 + Hessian Updated using BFGS Update + + 3 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.160681 0.270049 1.056066 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000165 + Step Taken. Stepsize is 0.002908 + + Maximum Tolerance Cnvgd? + Gradient 0.000619 0.000300 NO + Displacement 0.002565 0.001200 NO + Energy change -0.000017 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002258 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5427512025 0.1611982820 0.0000000000 + 2 O -0.6126063488 -0.0171975802 0.0000000000 + 3 H 1.3187145735 -0.6552640326 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 26.6276461304 hartrees + There are 8 alpha and 7 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-12 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -113.8085487428 8.96E-05 Done DIIS. Switching to GDM + 2 -113.8087768483 1.46E-04 Normal BFGS step + 3 -113.8087769354 8.55E-05 Normal BFGS step + 4 -113.8087769433 7.26E-05 Normal BFGS step + 5 -113.8087769513 1.34E-05 Normal BFGS step + 6 -113.8087769521 6.10E-06 Normal BFGS step + 7 -113.8087769522 2.75E-06 Normal BFGS step + 8 -113.8087769522 1.08E-06 Normal BFGS step + 9 -113.8087769522 2.92E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 8.000000000000000E-011 + 10 -113.8087769522 8.02E-08 Normal BFGS step + 11 -113.8087769522 2.79E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 8.000000000000000E-011 + 12 -113.8087769522 1.48E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 8.000000000000000E-011 + 13 -113.8087769522 3.66E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 31.76 s wall 31.96 s + SCF energy in the final basis set = -113.8087769522 + Total energy in the final basis set = -113.8087769522 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.638 -10.612 -1.236 -0.714 -0.603 -0.539 -0.525 -0.289 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.204 0.217 0.280 0.382 0.470 0.531 0.537 0.581 + 4 A" 14 A' 15 A' 16 A' 17 A' 18 A' 5 A" 6 A" + 0.618 0.673 0.797 0.805 0.915 0.960 0.978 1.028 + 19 A' 20 A' 21 A' 7 A" 22 A' 23 A' 8 A" 24 A' + 1.073 1.123 1.337 1.383 1.477 1.629 1.673 1.958 + 9 A" 25 A' 26 A' 27 A' 28 A' 10 A" 29 A' 11 A" + 2.096 2.315 2.417 2.712 2.777 2.790 2.822 2.893 + 30 A' 31 A' 32 A' 12 A" 13 A" 33 A' 34 A' 14 A" + 2.989 3.023 3.122 3.162 3.184 3.349 3.479 3.549 + 35 A' 36 A' 15 A" 37 A' 16 A" 38 A' 39 A' 17 A" + 3.634 3.980 4.052 4.166 4.825 4.977 4.999 5.063 + 40 A' 18 A" 41 A' 42 A' 43 A' 19 A" 44 A' 20 A" + 5.086 5.337 5.366 5.663 6.265 6.385 6.711 6.736 + 45 A' 46 A' 21 A" 47 A' 22 A" 48 A' 23 A" 49 A' + 6.899 7.065 7.141 7.469 24.244 49.832 + 50 A' 24 A" 51 A' 52 A' 53 A' 54 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.628 -10.599 -1.216 -0.683 -0.573 -0.519 -0.479 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 7 A' 8 A' 2 A" 9 A' 10 A' 3 A" 11 A' 12 A' + 0.177 0.200 0.214 0.280 0.388 0.486 0.541 0.544 + 13 A' 4 A" 14 A' 15 A' 16 A' 17 A' 18 A' 5 A" + 0.601 0.638 0.697 0.807 0.817 0.929 0.962 0.990 + 6 A" 19 A' 20 A' 21 A' 7 A" 22 A' 23 A' 8 A" + 1.044 1.072 1.149 1.349 1.410 1.484 1.643 1.688 + 24 A' 9 A" 25 A' 26 A' 27 A' 28 A' 10 A" 29 A' + 1.955 2.120 2.312 2.431 2.716 2.801 2.829 2.891 + 11 A" 30 A' 31 A' 32 A' 12 A" 13 A" 33 A' 34 A' + 2.930 3.006 3.043 3.195 3.231 3.243 3.362 3.531 + 14 A" 35 A' 36 A' 15 A" 37 A' 16 A" 38 A' 39 A' + 3.554 3.664 3.983 4.062 4.201 4.853 4.981 4.998 + 17 A" 40 A' 18 A" 41 A' 42 A' 43 A' 19 A" 44 A' + 5.055 5.129 5.312 5.361 5.635 6.248 6.405 6.724 + 20 A" 45 A' 46 A' 21 A" 47 A' 22 A" 48 A' 23 A" + 6.741 6.882 7.045 7.143 7.451 24.252 49.839 + 49 A' 50 A' 24 A" 51 A' 52 A' 53 A' 54 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014857 0.597484 + 2 O -0.114495 0.236669 + 3 H 0.129352 0.165848 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.5971 Y -0.8047 Z 0.0000 + Tot 1.7884 + Quadrupole Moments (Debye-Ang) + XX -11.4238 XY -1.1653 YY -12.0295 + XZ 0.0000 YZ 0.0000 ZZ -11.1241 + Octopole Moments (Debye-Ang^2) + XXX -0.7245 XXY -1.9658 XYY -0.9817 + YYY -2.2995 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.6156 YZZ -0.5473 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -40.2607 XXXY -2.0774 XXYY -9.8873 + XYYY -1.1413 YYYY -16.6046 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5758 XYZZ -0.1296 YYZZ -4.5104 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3482 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.2108463 11.1813057 -1.9704594 + 2 -2.9367255 1.3813888 1.5553366 + 3 -0.0000000 -0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 -0.0000042 0.0000151 -0.0000109 + 2 -0.0000157 0.0000271 -0.0000114 + 3 0.0000000 -0.0000000 -0.0000000 + Max gradient component = 2.712E-05 + RMS gradient = 1.281E-05 + Gradient time: CPU 3.72 s wall 3.65 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 3 9 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 0.5427512025 0.1611982820 0.0000000000 + 2 O -0.6126063488 -0.0171975802 0.0000000000 + 3 H 1.3187145735 -0.6552640326 0.0000000000 + Point Group: cs Number of degrees of freedom: 3 + + + Energy is -113.808776952 + + GETINT wrote B to file, NVib is 3 + Hessian Updated using BFGS Update + + 3 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.157652 0.270451 1.052659 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.000068 + + Maximum Tolerance Cnvgd? + Gradient 0.000016 0.000300 YES + Displacement 0.000058 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.169049 + H ( 3) 1.126379 2.033993 + + Final energy is -113.808776952197 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + +Z-matrix Print: +$molecule +0 2 +C +H 1 1.126379 +O 1 1.169049 2 124.765576 +$end + + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.638 -10.612 -1.236 -0.714 -0.603 -0.539 -0.525 -0.289 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.204 0.217 0.280 0.382 0.470 0.531 0.537 0.581 + 4 A" 14 A' 15 A' 16 A' 17 A' 18 A' 5 A" 6 A" + 0.618 0.673 0.797 0.805 0.915 0.960 0.978 1.028 + 19 A' 20 A' 21 A' 7 A" 22 A' 23 A' 8 A" 24 A' + 1.073 1.123 1.337 1.383 1.477 1.629 1.673 1.958 + 9 A" 25 A' 26 A' 27 A' 28 A' 10 A" 29 A' 11 A" + 2.096 2.315 2.417 2.712 2.777 2.790 2.822 2.893 + 30 A' 31 A' 32 A' 12 A" 13 A" 33 A' 34 A' 14 A" + 2.989 3.023 3.122 3.162 3.184 3.349 3.479 3.549 + 35 A' 36 A' 15 A" 37 A' 16 A" 38 A' 39 A' 17 A" + 3.634 3.980 4.052 4.166 4.825 4.977 4.999 5.063 + 40 A' 18 A" 41 A' 42 A' 43 A' 19 A" 44 A' 20 A" + 5.086 5.337 5.366 5.663 6.265 6.385 6.711 6.736 + 45 A' 46 A' 21 A" 47 A' 22 A" 48 A' 23 A" 49 A' + 6.899 7.065 7.141 7.469 24.244 49.832 + 50 A' 24 A" 51 A' 52 A' 53 A' 54 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.628 -10.599 -1.216 -0.683 -0.573 -0.519 -0.479 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 7 A' 8 A' 2 A" 9 A' 10 A' 3 A" 11 A' 12 A' + 0.177 0.200 0.214 0.280 0.388 0.486 0.541 0.544 + 13 A' 4 A" 14 A' 15 A' 16 A' 17 A' 18 A' 5 A" + 0.601 0.638 0.697 0.807 0.817 0.929 0.962 0.990 + 6 A" 19 A' 20 A' 21 A' 7 A" 22 A' 23 A' 8 A" + 1.044 1.072 1.149 1.349 1.410 1.484 1.643 1.688 + 24 A' 9 A" 25 A' 26 A' 27 A' 28 A' 10 A" 29 A' + 1.955 2.120 2.312 2.431 2.716 2.801 2.829 2.891 + 11 A" 30 A' 31 A' 32 A' 12 A" 13 A" 33 A' 34 A' + 2.930 3.006 3.043 3.195 3.231 3.243 3.362 3.531 + 14 A" 35 A' 36 A' 15 A" 37 A' 16 A" 38 A' 39 A' + 3.554 3.664 3.983 4.062 4.201 4.853 4.981 4.998 + 17 A" 40 A' 18 A" 41 A' 42 A' 43 A' 19 A" 44 A' + 5.055 5.129 5.312 5.361 5.635 6.248 6.405 6.724 + 20 A" 45 A' 46 A' 21 A" 47 A' 22 A" 48 A' 23 A" + 6.741 6.882 7.045 7.143 7.451 24.252 49.839 + 49 A' 50 A' 24 A" 51 A' 52 A' 53 A' 54 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014857 0.597484 + 2 O -0.114495 0.236669 + 3 H 0.129352 0.165848 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.5971 Y -0.8047 Z 0.0000 + Tot 1.7884 + Quadrupole Moments (Debye-Ang) + XX -11.4238 XY -1.1653 YY -12.0295 + XZ 0.0000 YZ 0.0000 ZZ -11.1241 + Octopole Moments (Debye-Ang^2) + XXX -0.7245 XXY -1.9658 XYY -0.9817 + YYY -2.2995 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.6156 YZZ -0.5473 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -40.2607 XXXY -2.0774 XXYY -9.8873 + XYYY -1.1413 YYYY -16.6046 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5758 XYZZ -0.1296 YYZZ -4.5104 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3482 + ----------------------------------------------------------------- +Archival summary: +1\1\node65\OPT\ProcedureUnspecified\BasisUnspecified\111(2)\edames\MonJun2315:18:432014MonJun2315:18:432014\0\\#,OPT,ProcedureUnspecified,BasisUnspecified,\\0,2\C\H,1,1.12638\O,1,1.16905,2,124.766\\\@ + + Total job time: 233.69s(wall), 221.43s(cpu) + Mon Jun 23 15:18:43 2014 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +cleanup process ... done + +Running Job 2 of 2 hco.in +qchem hco.in_28563.1 /scratch/edames/qchem28563/ 2 +/opt/qchem/bin/mpi/mpirun_qchem -machinefile /tmp/317675.1.normal3/hostfile -np 2 /opt/qchem/exe/qcprog.exe hco.in_28563.1 /scratch/edames/qchem28563/ + +Process 0 of 2 is on node65.cluster - thread support 0 +Process 1 of 2 is on node65.cluster - thread support 0 +initial socket setup ...start +initial socket setup ...done +now start server 0 ... +set process cleaner + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014). + + Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, + T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, + M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, + P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, + G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, + K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, + S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, + R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, + L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, + Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, + Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, + C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, + C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, + S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, + N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, + J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, + D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, + S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, + A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, + M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, + S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, + B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, + W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, + H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, + J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, + C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, + V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, + J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, + G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, + A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, + D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, + N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang + + Q-Chem 4.2.0 for Intel X86 Linux + + Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jun 23 15:18:47 2014 + +Host: +0 + + Scratch files written to /scratch/edames/qchem28563.0// + May2514 8580_ilyak 4150 + Parallel job on 2 processors +Processing $rem in /opt/qchem/config/preferences. + MEM_TOTAL 2000 + + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/libgen/rem.C, line 2637: + + !!Desired Analytical derivatives not available. + + 2-order derivative to be evaluated numerically with 1-order analytical derivatives + + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/libgen/rem.C, line 2644: + + !!Parallel diagonalization not available. + +Warning: disabling incdft. + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/forms1/BasisType.C, line 1209: + + Setting pure/cartesian flag to 2111 for general basis + + +Finally everything over in PARseQInput + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- + +$molecule +READ +$end + +$rem +JOBTYPE Freq +iprint 10000000 +XC_GRID 000075000434 +EXCHANGE M08SO +BASIS gen +GUI=2 +SCF_GUESS READ +$end + +$basis +H 0 +S 3 1.00 +3.386500000000E+01 2.549380000000E-02 +5.094790000000E+00 1.903730000000E-01 +1.158790000000E+00 8.521610000000E-01 +S 1 1.00 +3.258400000000E-01 1.000000000000E+00 +S 1 1.00 +1.027410000000E-01 1.000000000000E+00 +S 1 1.00 +3.600000000000E-02 1.000000000000E+00 +P 1 1.00 +1.500000000000E+00 1.000000000000E+00 +P 1 1.00 +3.750000000000E-01 1.000000000000E+00 +**** +C 0 +S 6 1.00 +4.563240000000E+03 1.966650000000E-03 +6.820240000000E+02 1.523060000000E-02 +1.549730000000E+02 7.612690000000E-02 +4.445530000000E+01 2.608010000000E-01 +1.302900000000E+01 6.164620000000E-01 +1.827730000000E+00 2.210060000000E-01 +S 3 1.00 +2.096420000000E+01 1.146600000000E-01 +4.803310000000E+00 9.199990000000E-01 +1.459330000000E+00 -3.030680000000E-03 +S 1 1.00 +4.834560000000E-01 1.000000000000E+00 +S 1 1.00 +1.455850000000E-01 1.000000000000E+00 +S 1 1.00 +4.380000000000E-02 1.000000000000E+00 +P 3 1.00 +2.096420000000E+01 4.024870000000E-02 +4.803310000000E+00 2.375940000000E-01 +1.459330000000E+00 8.158540000000E-01 +P 1 1.00 +4.834560000000E-01 1.000000000000E+00 +P 1 1.00 +1.455850000000E-01 1.000000000000E+00 +P 1 1.00 +4.380000000000E-02 1.000000000000E+00 +D 1 1.00 +1.252000000000E+00 1.000000000000E+00 +D 1 1.00 +3.130000000000E-01 1.000000000000E+00 +F 1 1.00 +8.000000000000E-01 1.000000000000E+00 +**** +O 0 +S 6 1.00 +8.588500000000E+03 1.895150000000E-03 +1.297230000000E+03 1.438590000000E-02 +2.992960000000E+02 7.073200000000E-02 +8.737710000000E+01 2.400010000000E-01 +2.567890000000E+01 5.947970000000E-01 +3.740040000000E+00 2.808020000000E-01 +S 3 1.00 +4.211750000000E+01 1.138890000000E-01 +9.628370000000E+00 9.208110000000E-01 +2.853320000000E+00 -3.274470000000E-03 +S 1 1.00 +9.056610000000E-01 1.000000000000E+00 +S 1 1.00 +2.556110000000E-01 1.000000000000E+00 +S 1 1.00 +8.450000000000E-02 1.000000000000E+00 +P 3 1.00 +4.211750000000E+01 3.651140000000E-02 +9.628370000000E+00 2.371530000000E-01 +2.853320000000E+00 8.197020000000E-01 +P 1 1.00 +9.056610000000E-01 1.000000000000E+00 +P 1 1.00 +2.556110000000E-01 1.000000000000E+00 +P 1 1.00 +8.450000000000E-02 1.000000000000E+00 +D 1 1.00 +2.584000000000E+00 1.000000000000E+00 +D 1 1.00 +6.460000000000E-01 1.000000000000E+00 +F 1 1.00 +1.400000000000E+00 1.000000000000E+00 +**** +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5576225785 0.1733340513 0.0000000000 + 2 O -0.5891482143 -0.0538066623 0.0000000000 + 3 H 1.3674502431 -0.6095510093 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Nuclear Repulsion Energy = 26.6276461304 hartrees + There are 8 alpha and 7 beta electrons + Requested basis set is non-standard + There are 30 shells and 78 basis functions + +Total QAlloc Memory Limit 2000 MB +Mega-Array Size 77 MB +MEM_STATIC part 62 MB + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.169049 + H ( 3) 1.126379 2.033993 + + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + Inaccurate integrated density: + Number of electrons = 15 + Numerical integral = 14.995527343994 + Relative error = -0.0298177067 % + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8083760910 2.90E-03 + 2 -113.8086974494 1.91E-04 + 3 -113.8087676592 1.00E-04 + 4 -113.8087735554 9.64E-05 + 5 -113.8087804389 1.40E-05 + 6 -113.8087810912 3.88E-06 + 7 -113.8087811813 1.71E-06 + 8 -113.8087811925 2.57E-07 + 9 -113.8087811930 1.04E-07 + 10 -113.8087811931 3.38E-08 + 11 -113.8087811931 1.06E-08 + 12 -113.8087811931 2.69E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 29.91 s wall 31.06 s + SCF energy in the final basis set = -113.8087811931 + Total energy in the final basis set = -113.8087811931 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.638 -10.612 -1.236 -0.714 -0.603 -0.539 -0.525 -0.289 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.204 0.217 0.280 0.382 0.470 0.531 0.537 0.581 + 4 A" 14 A' 15 A' 16 A' 17 A' 18 A' 5 A" 6 A" + 0.618 0.673 0.797 0.805 0.915 0.960 0.978 1.028 + 19 A' 20 A' 21 A' 7 A" 22 A' 23 A' 8 A" 24 A' + 1.073 1.123 1.337 1.383 1.477 1.629 1.673 1.958 + 9 A" 25 A' 26 A' 27 A' 28 A' 10 A" 29 A' 11 A" + 2.096 2.315 2.417 2.712 2.777 2.790 2.822 2.893 + 30 A' 31 A' 32 A' 12 A" 13 A" 33 A' 34 A' 14 A" + 2.989 3.023 3.121 3.162 3.184 3.349 3.479 3.550 + 35 A' 36 A' 15 A" 37 A' 16 A" 38 A' 39 A' 17 A" + 3.634 3.980 4.052 4.166 4.825 4.977 4.999 5.063 + 40 A' 18 A" 41 A' 42 A' 43 A' 19 A" 44 A' 20 A" + 5.086 5.337 5.366 5.663 6.265 6.385 6.711 6.736 + 45 A' 46 A' 21 A" 47 A' 22 A" 48 A' 23 A" 49 A' + 6.899 7.065 7.141 7.469 24.244 49.832 + 50 A' 24 A" 51 A' 52 A' 53 A' 54 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.628 -10.599 -1.216 -0.683 -0.573 -0.519 -0.479 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 7 A' 8 A' 2 A" 9 A' 10 A' 3 A" 11 A' 12 A' + 0.177 0.200 0.214 0.280 0.388 0.486 0.541 0.544 + 13 A' 4 A" 14 A' 15 A' 16 A' 17 A' 18 A' 5 A" + 0.601 0.638 0.697 0.807 0.817 0.929 0.962 0.990 + 6 A" 19 A' 20 A' 21 A' 7 A" 22 A' 23 A' 8 A" + 1.044 1.072 1.149 1.349 1.410 1.484 1.643 1.688 + 24 A' 9 A" 25 A' 26 A' 27 A' 28 A' 10 A" 29 A' + 1.955 2.120 2.311 2.431 2.716 2.801 2.828 2.891 + 11 A" 30 A' 31 A' 32 A' 12 A" 13 A" 33 A' 34 A' + 2.930 3.005 3.043 3.195 3.231 3.243 3.362 3.531 + 14 A" 35 A' 36 A' 15 A" 37 A' 16 A" 38 A' 39 A' + 3.554 3.664 3.983 4.062 4.201 4.852 4.981 4.998 + 17 A" 40 A' 18 A" 41 A' 42 A' 43 A' 19 A" 44 A' + 5.055 5.129 5.312 5.361 5.635 6.248 6.405 6.724 + 20 A" 45 A' 46 A' 21 A" 47 A' 22 A" 48 A' 23 A" + 6.741 6.882 7.045 7.143 7.451 24.252 49.839 + 49 A' 50 A' 24 A" 51 A' 52 A' 53 A' 54 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014908 0.597496 + 2 O -0.114463 0.236680 + 3 H 0.129371 0.165824 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6298 Y -0.7364 Z 0.0000 + Tot 1.7884 + Quadrupole Moments (Debye-Ang) + XX -11.2539 XY -1.1694 YY -12.1112 + XZ 0.0000 YZ 0.0000 ZZ -11.1241 + Octopole Moments (Debye-Ang^2) + XXX -1.2296 XXY -1.8358 XYY -1.2897 + YYY -2.0396 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.8386 YZZ -0.4539 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9469 XXXY -2.6288 XXYY -9.9735 + XYYY -1.7064 YYYY -16.7490 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5892 XYZZ -0.3049 YYZZ -4.5176 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3482 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.6955321 10.1685427 -1.4730107 + 2 -2.8313541 1.7629580 1.0683961 + 3 -0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 + 1 -8.6955321 10.1685427 -1.4730107 + 2 -2.8313541 1.7629580 1.0683961 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.6077260 -22.4135867 3.8058607 + 2 6.6449921 -3.8284457 -2.8165464 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9620504 1.3239073 -0.3618569 + 2 -0.5786909 0.2453172 0.3333737 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0781690 11.1126243 -2.0344553 + 2 -3.3242160 1.8535248 1.4706912 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0781690 11.1126243 -2.0344553 + 2 -3.3242160 1.8535248 1.4706912 + 3 -0.0000000 0.0000000 0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1280400 -0.1914803 0.0634404 + 2 0.0892045 -0.0333172 -0.0558874 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 0.0000144 0.0000074 -0.0000218 + 2 -0.0000644 0.0000372 0.0000272 + 3 -0.0000000 0.0000000 0.0000000 + Max gradient component = 6.435E-05 + RMS gradient = 2.789E-05 + Gradient time: CPU 3.40 s wall 3.48 s + ###################################################### + ###################################################### + # Starting finite difference calculation for IDERIV # + Finite diff step size: 1.89e-03 a.u. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5586225785 0.1733340513 0.0000000000 + 2 O -0.5891482143 -0.0538066623 0.0000000000 + 3 H 1.3674502431 -0.6095510093 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6112295535 hartrees + There are 8 alpha and 7 beta electrons + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.170030 + H ( 3) 1.125660 2.033993 + + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8089539355 1.16E-04 + 2 -113.8087790042 1.60E-05 + 3 -113.8087789283 2.28E-05 + 4 -113.8087792185 2.60E-06 + 5 -113.8087792247 8.25E-07 + 6 -113.8087792263 2.40E-07 + 7 -113.8087792267 7.24E-08 + 8 -113.8087792268 1.47E-08 + 9 -113.8087792268 3.71E-09 Convergence criterion met + --------------------------------------- + = 0.7539 + SCF time: CPU 22.45 s wall 23.02 s + SCF energy in the final basis set = -113.8087792268 + Total energy in the final basis set = -113.8087792268 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.638 -10.612 -1.236 -0.714 -0.603 -0.539 -0.525 -0.289 + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 0.204 0.217 0.280 0.381 0.470 0.531 0.537 0.581 + 0.618 0.673 0.796 0.805 0.916 0.960 0.978 1.028 + 1.073 1.122 1.337 1.383 1.477 1.629 1.673 1.957 + 2.096 2.314 2.416 2.712 2.777 2.790 2.822 2.893 + 2.990 3.024 3.122 3.162 3.184 3.349 3.479 3.548 + 3.634 3.981 4.049 4.167 4.827 4.977 4.999 5.063 + 5.085 5.336 5.364 5.662 6.262 6.382 6.711 6.735 + 6.897 7.066 7.141 7.468 24.243 49.831 + + Beta MOs + -- Occupied -- +-19.628 -10.599 -1.215 -0.684 -0.573 -0.518 -0.478 + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 0.177 0.200 0.214 0.280 0.387 0.486 0.541 0.544 + 0.601 0.638 0.697 0.806 0.817 0.929 0.962 0.990 + 1.044 1.072 1.149 1.349 1.410 1.484 1.642 1.688 + 1.955 2.119 2.311 2.430 2.716 2.801 2.828 2.891 + 2.929 3.006 3.043 3.195 3.231 3.243 3.362 3.531 + 3.553 3.664 3.984 4.060 4.201 4.854 4.981 4.998 + 5.055 5.128 5.311 5.360 5.634 6.244 6.401 6.724 + 6.741 6.880 7.045 7.143 7.450 24.251 49.837 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014735 0.597871 + 2 O -0.114986 0.237066 + 3 H 0.129721 0.165062 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6345 Y -0.7373 Z 0.0000 + Tot 1.7931 + Quadrupole Moments (Debye-Ang) + XX -11.2501 XY -1.1709 YY -12.1106 + XZ 0.0000 YZ 0.0000 ZZ -11.1256 + Octopole Moments (Debye-Ang^2) + XXX -1.2335 XXY -1.8410 XYY -1.2892 + YYY -2.0424 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.8402 YZZ -0.4545 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9625 XXXY -2.6420 XXYY -9.9726 + XYYY -1.7153 YYYY -16.7389 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5926 XYZZ -0.3072 YYZZ -4.5165 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3508 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.6790312 10.1526889 -1.4736577 + 2 -2.8283161 1.7581557 1.0701604 + 3 -0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 + 1 -8.6790312 10.1526889 -1.4736577 + 2 -2.8283161 1.7581557 1.0701604 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.5856595 -22.3931501 3.8074906 + 2 6.6425808 -3.8206821 -2.8218987 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9610978 1.3232821 -0.3621843 + 2 -0.5791126 0.2449840 0.3341286 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0714143 11.1067791 -2.0353648 + 2 -3.3242994 1.8504700 1.4738294 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0714143 11.1067791 -2.0353648 + 2 -3.3242994 1.8504700 1.4738294 + 3 -0.0000000 0.0000000 0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1279488 -0.1914282 0.0634794 + 2 0.0892771 -0.0332702 -0.0560069 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 0.0020650 -0.0018283 -0.0002368 + 2 0.0001299 -0.0003427 0.0002129 + 3 0.0000000 -0.0000000 0.0000000 + Max gradient component = 2.065E-03 + RMS gradient = 9.335E-04 + Gradient time: CPU 3.54 s wall 3.69 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5566225785 0.1733340513 0.0000000000 + 2 O -0.5891482143 -0.0538066623 0.0000000000 + 3 H 1.3674502431 -0.6095510093 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6440939265 hartrees + There are 8 alpha and 7 beta electrons + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.168068 + H ( 3) 1.127098 2.033993 + + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.03E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8084425178 2.32E-04 + 2 -113.8087783885 3.20E-05 + 3 -113.8087780963 4.54E-05 + 4 -113.8087792425 5.19E-06 + 5 -113.8087792671 1.64E-06 + 6 -113.8087792735 4.81E-07 + 7 -113.8087792750 1.45E-07 + 8 -113.8087792752 2.90E-08 + 9 -113.8087792752 7.17E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 22.65 s wall 23.43 s + SCF energy in the final basis set = -113.8087792752 + Total energy in the final basis set = -113.8087792752 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.638 -10.612 -1.237 -0.713 -0.604 -0.539 -0.525 -0.289 + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 0.204 0.217 0.280 0.382 0.470 0.531 0.537 0.581 + 0.618 0.673 0.797 0.805 0.915 0.960 0.978 1.028 + 1.073 1.123 1.337 1.383 1.477 1.629 1.674 1.958 + 2.097 2.315 2.417 2.712 2.777 2.790 2.822 2.894 + 2.989 3.023 3.121 3.162 3.184 3.349 3.479 3.551 + 3.634 3.979 4.054 4.166 4.824 4.977 4.999 5.063 + 5.086 5.337 5.367 5.664 6.269 6.389 6.711 6.736 + 6.901 7.065 7.141 7.470 24.245 49.834 + + Beta MOs + -- Occupied -- +-19.628 -10.599 -1.216 -0.683 -0.573 -0.519 -0.479 + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 0.177 0.200 0.214 0.280 0.388 0.486 0.541 0.544 + 0.601 0.638 0.697 0.808 0.817 0.929 0.962 0.990 + 1.044 1.072 1.149 1.350 1.410 1.484 1.643 1.688 + 1.956 2.120 2.312 2.432 2.716 2.801 2.828 2.891 + 2.930 3.005 3.043 3.195 3.231 3.243 3.362 3.532 + 3.555 3.664 3.982 4.064 4.200 4.851 4.981 4.998 + 5.055 5.129 5.313 5.363 5.636 6.251 6.408 6.724 + 6.741 6.884 7.045 7.143 7.452 24.253 49.841 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.015078 0.597115 + 2 O -0.113940 0.236295 + 3 H 0.129018 0.166591 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6250 Y -0.7354 Z 0.0000 + Tot 1.7837 + Quadrupole Moments (Debye-Ang) + XX -11.2577 XY -1.1677 YY -12.1119 + XZ 0.0000 YZ 0.0000 ZZ -11.1225 + Octopole Moments (Debye-Ang^2) + XXX -1.2257 XXY -1.8306 XYY -1.2902 + YYY -2.0369 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.8370 YZZ -0.4533 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9315 XXXY -2.6155 XXYY -9.9745 + XYYY -1.6975 YYYY -16.7591 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5859 XYZZ -0.3025 YYZZ -4.5187 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3456 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.7120722 10.1844349 -1.4723627 + 2 -2.8344116 1.7677763 1.0666353 + 3 -0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 + 1 -8.7120722 10.1844349 -1.4723627 + 2 -2.8344116 1.7677763 1.0666353 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.6298195 -22.4340329 3.8042134 + 2 6.6474103 -3.8362281 -2.8111822 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9630010 1.3245276 -0.3615267 + 2 -0.5782674 0.2456504 0.3326170 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0849236 11.1184567 -2.0335331 + 2 -3.3241263 1.8565856 1.4675407 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0849236 11.1184567 -2.0335331 + 2 -3.3241263 1.8565856 1.4675407 + 3 0.0000000 -0.0000000 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1281314 -0.1915321 0.0634007 + 2 0.0891318 -0.0333644 -0.0557674 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 -0.0020459 0.0018542 0.0001917 + 2 -0.0002632 0.0004199 -0.0001566 + 3 0.0000000 -0.0000000 -0.0000000 + Max gradient component = 2.046E-03 + RMS gradient = 9.387E-04 + Gradient time: CPU 3.50 s wall 3.50 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5576225785 0.1743340513 0.0000000000 + 2 O -0.5891482143 -0.0538066623 0.0000000000 + 3 H 1.3674502431 -0.6095510093 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6222891010 hartrees + There are 8 alpha and 7 beta electrons + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.169244 + H ( 3) 1.127074 2.033993 + + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8088060336 1.43E-04 + 2 -113.8087806397 1.71E-05 + 3 -113.8087805746 2.31E-05 + 4 -113.8087808653 3.21E-06 + 5 -113.8087808727 1.06E-06 + 6 -113.8087808742 2.63E-07 + 7 -113.8087808746 1.30E-07 + 8 -113.8087808747 3.08E-08 + 9 -113.8087808747 6.05E-09 Convergence criterion met + --------------------------------------- + = 0.7539 + SCF time: CPU 22.54 s wall 23.24 s + SCF energy in the final basis set = -113.8087808747 + Total energy in the final basis set = -113.8087808747 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.638 -10.612 -1.236 -0.714 -0.603 -0.539 -0.525 -0.289 + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 0.204 0.216 0.281 0.382 0.470 0.531 0.537 0.581 + 0.618 0.673 0.796 0.805 0.915 0.960 0.978 1.028 + 1.073 1.122 1.337 1.382 1.477 1.629 1.673 1.957 + 2.096 2.315 2.417 2.712 2.777 2.790 2.823 2.893 + 2.989 3.023 3.122 3.162 3.184 3.349 3.479 3.549 + 3.633 3.979 4.051 4.165 4.824 4.977 4.999 5.063 + 5.085 5.336 5.365 5.661 6.264 6.384 6.711 6.736 + 6.898 7.065 7.141 7.469 24.243 49.832 + + Beta MOs + -- Occupied -- +-19.628 -10.599 -1.216 -0.683 -0.573 -0.519 -0.479 + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 0.177 0.200 0.214 0.280 0.388 0.486 0.541 0.544 + 0.601 0.638 0.697 0.807 0.817 0.929 0.962 0.990 + 1.044 1.072 1.149 1.349 1.409 1.484 1.642 1.688 + 1.955 2.119 2.312 2.431 2.716 2.801 2.828 2.891 + 2.930 3.005 3.043 3.195 3.231 3.243 3.362 3.532 + 3.554 3.663 3.982 4.061 4.199 4.851 4.981 4.998 + 5.055 5.128 5.311 5.361 5.633 6.247 6.403 6.724 + 6.741 6.881 7.045 7.143 7.451 24.251 49.838 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014971 0.596754 + 2 O -0.114332 0.236881 + 3 H 0.129304 0.166364 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6293 Y -0.7352 Z 0.0000 + Tot 1.7875 + Quadrupole Moments (Debye-Ang) + XX -11.2558 XY -1.1684 YY -12.1113 + XZ 0.0000 YZ 0.0000 ZZ -11.1254 + Octopole Moments (Debye-Ang^2) + XXX -1.2343 XXY -1.8403 XYY -1.2896 + YYY -2.0562 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.8393 YZZ -0.4581 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9596 XXXY -2.6341 XXYY -9.9750 + XYYY -1.7148 YYYY -16.7617 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5910 XYZZ -0.3064 YYZZ -4.5197 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3497 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.6924741 10.1637239 -1.4712497 + 2 -2.8382795 1.7704122 1.0678673 + 3 -0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 + 1 -8.6924741 10.1637239 -1.4712497 + 2 -2.8382795 1.7704122 1.0678673 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.6036516 -22.4049143 3.8012627 + 2 6.6637295 -3.8461885 -2.8175410 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9622524 1.3235186 -0.3612662 + 2 -0.5799137 0.2464783 0.3334355 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0767817 11.1087207 -2.0319390 + 2 -3.3345479 1.8626565 1.4718914 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0767817 11.1087207 -2.0319390 + 2 -3.3345479 1.8626565 1.4718914 + 3 0.0000000 -0.0000000 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1280685 -0.1914118 0.0633434 + 2 0.0894129 -0.0334880 -0.0559249 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 0.0002119 -0.0003630 0.0001511 + 2 0.0004013 -0.0001295 -0.0002718 + 3 -0.0000000 0.0000000 0.0000000 + Max gradient component = 4.013E-04 + RMS gradient = 2.239E-04 + Gradient time: CPU 3.54 s wall 3.46 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5576225785 0.1723340513 0.0000000000 + 2 O -0.5891482143 -0.0538066623 0.0000000000 + 3 H 1.3674502431 -0.6095510093 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6329900604 hartrees + There are 8 alpha and 7 beta electrons + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.168855 + H ( 3) 1.125684 2.033993 + + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8090885595 1.31E-04 + 2 -113.8087804345 1.03E-05 + 3 -113.8087806063 3.39E-06 + 4 -113.8087806249 1.16E-06 + 5 -113.8087806297 9.32E-07 + 6 -113.8087806309 4.96E-07 + 7 -113.8087806314 1.21E-07 + 8 -113.8087806316 4.04E-08 + 9 -113.8087806316 1.63E-08 + 10 -113.8087806316 4.62E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 25.58 s wall 26.68 s + SCF energy in the final basis set = -113.8087806316 + Total energy in the final basis set = -113.8087806316 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.638 -10.612 -1.237 -0.714 -0.603 -0.539 -0.525 -0.289 + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 0.204 0.217 0.280 0.382 0.470 0.531 0.537 0.582 + 0.618 0.673 0.797 0.805 0.916 0.960 0.978 1.028 + 1.073 1.123 1.337 1.384 1.477 1.629 1.673 1.958 + 2.097 2.314 2.417 2.712 2.776 2.790 2.822 2.893 + 2.990 3.024 3.121 3.161 3.184 3.348 3.479 3.550 + 3.636 3.981 4.052 4.168 4.826 4.977 4.999 5.063 + 5.086 5.337 5.366 5.665 6.266 6.387 6.711 6.736 + 6.899 7.065 7.141 7.469 24.245 49.833 + + Beta MOs + -- Occupied -- +-19.628 -10.599 -1.216 -0.684 -0.573 -0.519 -0.479 + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 0.177 0.200 0.214 0.280 0.388 0.486 0.541 0.544 + 0.601 0.638 0.697 0.807 0.817 0.930 0.962 0.990 + 1.044 1.072 1.149 1.350 1.411 1.484 1.643 1.688 + 1.955 2.120 2.311 2.431 2.716 2.801 2.828 2.891 + 2.930 3.006 3.043 3.195 3.231 3.243 3.361 3.531 + 3.554 3.666 3.984 4.063 4.202 4.853 4.981 4.998 + 5.055 5.129 5.312 5.362 5.637 6.248 6.406 6.724 + 6.741 6.883 7.045 7.143 7.451 24.253 49.839 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014845 0.598236 + 2 O -0.114593 0.236480 + 3 H 0.129438 0.165283 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6303 Y -0.7375 Z 0.0000 + Tot 1.7894 + Quadrupole Moments (Debye-Ang) + XX -11.2520 XY -1.1703 YY -12.1111 + XZ 0.0000 YZ 0.0000 ZZ -11.1227 + Octopole Moments (Debye-Ang^2) + XXX -1.2249 XXY -1.8312 XYY -1.2899 + YYY -2.0231 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.8378 YZZ -0.4498 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9343 XXXY -2.6235 XXYY -9.9720 + XYYY -1.6981 YYYY -16.7364 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5875 XYZZ -0.3033 YYZZ -4.5155 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3467 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.6985696 10.1733444 -1.4747748 + 2 -2.8244157 1.7554920 1.0689237 + 3 -0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 + 1 -8.6985696 10.1733444 -1.4747748 + 2 -2.8244157 1.7554920 1.0689237 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.6117599 -22.4222219 3.8104620 + 2 6.6262210 -3.8106786 -2.8155424 + 3 -0.0000000 0.0000000 -0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9618454 1.3242935 -0.3624481 + 2 -0.5774647 0.2441542 0.3333105 + 3 -0.0000000 0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0795370 11.1165095 -2.0369724 + 2 -3.3138663 1.8443817 1.4694846 + 3 0.0000000 -0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0795370 11.1165095 -2.0369724 + 2 -3.3138663 1.8443817 1.4694846 + 3 0.0000000 -0.0000000 0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1280110 -0.1915485 0.0635375 + 2 0.0889957 -0.0331461 -0.0558496 + 3 -0.0000000 0.0000000 -0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 -0.0001811 0.0003769 -0.0001958 + 2 -0.0005299 0.0002031 0.0003268 + 3 -0.0000000 0.0000000 0.0000000 + Max gradient component = 5.299E-04 + RMS gradient = 2.671E-04 + Gradient time: CPU 3.61 s wall 3.54 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5576225785 0.1733340513 0.0010000000 + 2 O -0.5891482143 -0.0538066623 0.0000000000 + 3 H 1.3674502431 -0.6095510093 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6276370705 hartrees + There are 8 alpha and 7 beta electrons + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.169050 + H ( 3) 1.126380 2.033993 + + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8086253951 8.85E-05 + 2 -113.8087810209 6.82E-06 + 3 -113.8087811345 2.62E-06 + 4 -113.8087811612 1.20E-06 + 5 -113.8087811785 7.50E-07 + 6 -113.8087811850 6.87E-07 + 7 -113.8087811889 3.29E-07 + 8 -113.8087811905 9.31E-08 + 9 -113.8087811906 3.46E-08 + 10 -113.8087811906 9.76E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 25.60 s wall 26.54 s + SCF energy in the final basis set = -113.8087811906 + Total energy in the final basis set = -113.8087811906 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.638 -10.612 -1.236 -0.714 -0.603 -0.539 -0.525 -0.289 + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 0.204 0.217 0.280 0.382 0.470 0.531 0.537 0.581 + 0.618 0.673 0.797 0.805 0.915 0.960 0.978 1.028 + 1.073 1.123 1.337 1.383 1.477 1.629 1.673 1.958 + 2.096 2.315 2.417 2.712 2.777 2.790 2.822 2.893 + 2.989 3.023 3.121 3.162 3.184 3.349 3.479 3.550 + 3.634 3.980 4.052 4.166 4.825 4.977 4.999 5.063 + 5.086 5.337 5.366 5.663 6.265 6.385 6.711 6.736 + 6.899 7.065 7.141 7.469 24.244 49.832 + + Beta MOs + -- Occupied -- +-19.628 -10.599 -1.216 -0.683 -0.573 -0.519 -0.479 + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 0.177 0.200 0.214 0.280 0.388 0.486 0.541 0.544 + 0.601 0.638 0.697 0.807 0.817 0.929 0.962 0.990 + 1.044 1.072 1.149 1.349 1.410 1.484 1.643 1.688 + 1.955 2.120 2.311 2.431 2.716 2.801 2.828 2.891 + 2.930 3.005 3.043 3.195 3.231 3.243 3.362 3.531 + 3.554 3.664 3.983 4.062 4.201 4.852 4.981 4.998 + 5.055 5.129 5.312 5.361 5.635 6.248 6.405 6.724 + 6.741 6.882 7.045 7.143 7.451 24.252 49.839 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014908 0.597493 + 2 O -0.114463 0.236683 + 3 H 0.129371 0.165825 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6298 Y -0.7364 Z -0.0005 + Tot 1.7884 + Quadrupole Moments (Debye-Ang) + XX -11.2539 XY -1.1694 YY -12.1112 + XZ -0.0015 YZ -0.0027 ZZ -11.1241 + Octopole Moments (Debye-Ang^2) + XXX -1.2296 XXY -1.8358 XYY -1.2897 + YYY -2.0396 XXZ -0.0076 XYZ -0.0020 + YYZ -0.0076 XZZ -0.8386 YZZ -0.4539 + ZZZ -0.0171 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9469 XXXY -2.6288 XXYY -9.9735 + XYYY -1.7064 YYYY -16.7490 XXXZ -0.0125 + XXYZ -0.0043 XYYZ -0.0053 YYYZ -0.0075 + XXZZ -8.5893 XYZZ -0.3049 YYZZ -4.5176 + XZZZ -0.0106 YZZZ -0.0068 ZZZZ -10.3482 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.6955226 10.1685321 -1.4730096 + 2 -2.8313509 1.7629559 1.0683950 + 3 -0.0095886 0.0084129 0.0011757 + nuclear-nuclear gradient + 1 2 3 + 1 -8.6955226 10.1685321 -1.4730096 + 2 -2.8313509 1.7629559 1.0683950 + 3 -0.0095886 0.0084129 0.0011757 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.6077102 -22.4135685 3.8058583 + 2 6.6449871 -3.8284419 -2.8165452 + 3 0.0215750 -0.0184334 -0.0031416 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9620498 1.3239064 -0.3618567 + 2 -0.5786905 0.2453170 0.3333734 + 3 -0.0015408 0.0011232 0.0004176 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0781626 11.1126167 -2.0344541 + 2 -3.3242141 1.8535231 1.4706910 + 3 -0.0106723 0.0090556 0.0016168 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0781626 11.1126167 -2.0344541 + 2 -3.3242141 1.8535231 1.4706910 + 3 -0.0106723 0.0090556 0.0016168 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1280399 -0.1914802 0.0634403 + 2 0.0892044 -0.0333171 -0.0558873 + 3 0.0002293 -0.0001601 -0.0000692 + Gradient of SCF Energy + 1 2 3 + 1 0.0000151 0.0000066 -0.0000217 + 2 -0.0000639 0.0000370 0.0000270 + 3 0.0000026 -0.0000019 -0.0000007 + Max gradient component = 6.394E-05 + RMS gradient = 2.777E-05 + Gradient time: CPU 3.88 s wall 3.91 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5576225785 0.1733340513 0.0000000000 + 2 O -0.5881482143 -0.0538066623 0.0000000000 + 3 H 1.3674502431 -0.6095510093 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6468773481 hartrees + There are 8 alpha and 7 beta electrons + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.168068 + H ( 3) 1.126379 2.033032 + + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.03E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8087594323 1.23E-04 + 2 -113.8087790905 1.40E-05 + 3 -113.8087791490 1.63E-05 + 4 -113.8087793007 4.02E-06 + 5 -113.8087793229 1.28E-06 + 6 -113.8087793359 7.19E-07 + 7 -113.8087793439 3.89E-07 + 8 -113.8087793477 1.06E-07 + 9 -113.8087793479 2.21E-08 + 10 -113.8087793479 4.68E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 25.72 s wall 25.81 s + SCF energy in the final basis set = -113.8087793479 + Total energy in the final basis set = -113.8087793479 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.638 -10.612 -1.237 -0.714 -0.604 -0.539 -0.525 -0.289 + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 0.204 0.217 0.281 0.382 0.470 0.531 0.537 0.581 + 0.618 0.673 0.797 0.805 0.915 0.960 0.978 1.028 + 1.073 1.123 1.337 1.384 1.477 1.629 1.673 1.958 + 2.097 2.315 2.417 2.712 2.777 2.790 2.823 2.894 + 2.989 3.024 3.121 3.162 3.184 3.350 3.479 3.551 + 3.635 3.980 4.054 4.167 4.825 4.977 4.999 5.063 + 5.086 5.337 5.367 5.665 6.269 6.389 6.711 6.736 + 6.901 7.065 7.141 7.470 24.246 49.834 + + Beta MOs + -- Occupied -- +-19.628 -10.599 -1.216 -0.683 -0.573 -0.519 -0.479 + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 0.177 0.200 0.214 0.280 0.388 0.486 0.541 0.544 + 0.601 0.638 0.698 0.808 0.817 0.929 0.962 0.990 + 1.044 1.072 1.150 1.350 1.410 1.484 1.643 1.688 + 1.956 2.120 2.312 2.431 2.717 2.801 2.829 2.891 + 2.930 3.005 3.043 3.195 3.231 3.243 3.362 3.532 + 3.556 3.665 3.983 4.065 4.201 4.852 4.981 4.998 + 5.055 5.129 5.313 5.363 5.637 6.251 6.408 6.724 + 6.741 6.884 7.045 7.143 7.452 24.254 49.841 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.015233 0.597265 + 2 O -0.113938 0.236535 + 3 H 0.129170 0.166200 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6250 Y -0.7361 Z 0.0000 + Tot 1.7840 + Quadrupole Moments (Debye-Ang) + XX -11.2553 XY -1.1689 YY -12.1105 + XZ 0.0000 YZ 0.0000 ZZ -11.1217 + Octopole Moments (Debye-Ang^2) + XXX -1.2577 XXY -1.8335 XYY -1.2999 + YYY -2.0395 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.8462 YZZ -0.4541 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9241 XXXY -2.6239 XXYY -9.9726 + XYYY -1.7046 YYYY -16.7540 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5836 XYZZ -0.3046 YYZZ -4.5177 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3445 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.7114243 10.1849081 -1.4734838 + 2 -2.8361724 1.7675662 1.0686062 + 3 -0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 + 1 -8.7114243 10.1849081 -1.4734838 + 2 -2.8361724 1.7675662 1.0686062 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.6290943 -22.4332129 3.8041186 + 2 6.6522486 -3.8363334 -2.8159152 + 3 0.0000008 -0.0000003 -0.0000005 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9628738 1.3242724 -0.3613986 + 2 -0.5789241 0.2457224 0.3332017 + 3 -0.0000001 0.0000000 0.0000001 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0847501 11.1174646 -2.0327146 + 2 -3.3268147 1.8567961 1.4700186 + 3 -0.0000007 0.0000003 0.0000004 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0847501 11.1174646 -2.0327146 + 2 -3.3268147 1.8567961 1.4700186 + 3 -0.0000007 0.0000003 0.0000004 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1281213 -0.1914847 0.0633634 + 2 0.0892268 -0.0333724 -0.0558543 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 -0.0018325 0.0019475 -0.0001149 + 2 -0.0004358 0.0003789 0.0000569 + 3 0.0000000 0.0000000 -0.0000000 + Max gradient component = 1.947E-03 + RMS gradient = 9.129E-04 + Gradient time: CPU 3.89 s wall 3.83 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5576225785 0.1733340513 0.0000000000 + 2 O -0.5901482143 -0.0538066623 0.0000000000 + 3 H 1.3674502431 -0.6095510093 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6084458018 hartrees + There are 8 alpha and 7 beta electrons + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.170030 + H ( 3) 1.126379 2.034955 + + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8088296722 2.15E-04 + 2 -113.8087788302 2.66E-05 + 3 -113.8087787889 3.25E-05 + 4 -113.8087793515 6.79E-06 + 5 -113.8087793794 1.42E-06 + 6 -113.8087793825 3.67E-07 + 7 -113.8087793832 1.03E-07 + 8 -113.8087793833 1.82E-08 + 9 -113.8087793833 3.29E-09 Convergence criterion met + --------------------------------------- + = 0.7539 + SCF time: CPU 23.01 s wall 23.40 s + SCF energy in the final basis set = -113.8087793833 + Total energy in the final basis set = -113.8087793833 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.638 -10.612 -1.236 -0.714 -0.603 -0.539 -0.525 -0.289 + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 0.204 0.217 0.280 0.381 0.470 0.531 0.537 0.581 + 0.618 0.673 0.796 0.804 0.915 0.960 0.978 1.028 + 1.073 1.122 1.337 1.383 1.477 1.629 1.673 1.957 + 2.096 2.315 2.416 2.712 2.776 2.790 2.822 2.893 + 2.990 3.023 3.122 3.162 3.184 3.348 3.478 3.548 + 3.634 3.980 4.049 4.166 4.826 4.977 4.999 5.063 + 5.085 5.336 5.364 5.662 6.262 6.382 6.711 6.735 + 6.896 7.066 7.141 7.468 24.243 49.831 + + Beta MOs + -- Occupied -- +-19.628 -10.599 -1.215 -0.684 -0.572 -0.518 -0.478 + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 0.177 0.200 0.214 0.280 0.387 0.486 0.541 0.544 + 0.601 0.638 0.697 0.806 0.816 0.929 0.962 0.990 + 1.044 1.072 1.149 1.349 1.410 1.484 1.642 1.688 + 1.955 2.119 2.311 2.430 2.716 2.801 2.828 2.891 + 2.929 3.006 3.043 3.195 3.231 3.243 3.361 3.531 + 3.553 3.664 3.983 4.060 4.200 4.853 4.981 4.998 + 5.055 5.128 5.311 5.360 5.633 6.244 6.401 6.724 + 6.741 6.880 7.045 7.143 7.450 24.250 49.837 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014582 0.597720 + 2 O -0.114988 0.236830 + 3 H 0.129570 0.165450 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6346 Y -0.7367 Z 0.0000 + Tot 1.7929 + Quadrupole Moments (Debye-Ang) + XX -11.2525 XY -1.1698 YY -12.1119 + XZ 0.0000 YZ 0.0000 ZZ -11.1264 + Octopole Moments (Debye-Ang^2) + XXX -1.2015 XXY -1.8380 XYY -1.2795 + YYY -2.0398 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.8310 YZZ -0.4538 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9698 XXXY -2.6337 XXYY -9.9744 + XYYY -1.7082 YYYY -16.7440 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5949 XYZZ -0.3051 YYZZ -4.5175 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3519 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.6796782 10.1522164 -1.4725382 + 2 -2.8265518 1.7583654 1.0681864 + 3 -0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 + 1 -8.6796782 10.1522164 -1.4725382 + 2 -2.8265518 1.7583654 1.0681864 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.5863675 -22.3939588 3.8075913 + 2 6.6377419 -3.8205732 -2.8171687 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9612222 1.3235354 -0.3623132 + 2 -0.5784557 0.2449114 0.3335443 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0715756 11.1077617 -2.0361861 + 2 -3.3216124 1.8502566 1.4713558 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0715756 11.1077617 -2.0361861 + 2 -3.3216124 1.8502566 1.4713558 + 3 -0.0000000 0.0000000 0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1279584 -0.1914754 0.0635170 + 2 0.0891822 -0.0332621 -0.0559201 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 0.0018499 -0.0019208 0.0000709 + 2 0.0003041 -0.0003018 -0.0000023 + 3 0.0000000 -0.0000000 -0.0000000 + Max gradient component = 1.921E-03 + RMS gradient = 9.006E-04 + Gradient time: CPU 3.93 s wall 3.91 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5576225785 0.1733340513 0.0000000000 + 2 O -0.5891482143 -0.0528066623 0.0000000000 + 3 H 1.3674502431 -0.6095510093 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6309703905 hartrees + There are 8 alpha and 7 beta electrons + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.168855 + H ( 3) 1.126379 2.034267 + + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8087530450 1.39E-04 + 2 -113.8087808101 1.59E-05 + 3 -113.8087807982 1.92E-05 + 4 -113.8087809935 4.04E-06 + 5 -113.8087810032 9.02E-07 + 6 -113.8087810042 1.90E-07 + 7 -113.8087810044 8.31E-08 + 8 -113.8087810044 2.44E-08 + 9 -113.8087810044 5.16E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 22.78 s wall 23.93 s + SCF energy in the final basis set = -113.8087810044 + Total energy in the final basis set = -113.8087810044 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.638 -10.612 -1.237 -0.714 -0.603 -0.539 -0.525 -0.289 + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 0.204 0.217 0.280 0.382 0.470 0.531 0.537 0.582 + 0.618 0.673 0.797 0.805 0.915 0.960 0.978 1.028 + 1.073 1.123 1.337 1.384 1.477 1.629 1.673 1.958 + 2.096 2.315 2.417 2.712 2.777 2.790 2.822 2.893 + 2.989 3.023 3.121 3.161 3.184 3.348 3.479 3.550 + 3.635 3.980 4.052 4.167 4.825 4.977 4.999 5.063 + 5.086 5.337 5.366 5.664 6.266 6.386 6.711 6.736 + 6.899 7.065 7.141 7.469 24.244 49.833 + + Beta MOs + -- Occupied -- +-19.628 -10.599 -1.216 -0.683 -0.573 -0.519 -0.479 + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 0.177 0.200 0.214 0.280 0.388 0.486 0.541 0.544 + 0.601 0.638 0.697 0.807 0.817 0.929 0.962 0.990 + 1.044 1.072 1.149 1.349 1.410 1.484 1.643 1.688 + 1.955 2.120 2.311 2.431 2.716 2.801 2.828 2.891 + 2.930 3.006 3.043 3.195 3.231 3.243 3.361 3.531 + 3.554 3.665 3.983 4.063 4.201 4.852 4.981 4.998 + 5.055 5.129 5.312 5.362 5.636 6.248 6.406 6.724 + 6.741 6.883 7.045 7.143 7.451 24.252 49.839 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014858 0.597715 + 2 O -0.114457 0.236485 + 3 H 0.129315 0.165800 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6291 Y -0.7374 Z 0.0000 + Tot 1.7882 + Quadrupole Moments (Debye-Ang) + XX -11.2544 XY -1.1688 YY -12.1115 + XZ 0.0000 YZ 0.0000 ZZ -11.1235 + Octopole Moments (Debye-Ang^2) + XXX -1.2314 XXY -1.8418 XYY -1.2917 + YYY -2.0551 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.8392 YZZ -0.4593 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9489 XXXY -2.6202 XXYY -9.9760 + XYYY -1.6965 YYYY -16.7486 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5896 XYZZ -0.3020 YYZZ -4.5175 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3476 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.7003338 10.1731344 -1.4728006 + 2 -2.8238881 1.7552855 1.0686026 + 3 -0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 + 1 -8.7003338 10.1731344 -1.4728006 + 2 -2.8238881 1.7552855 1.0686026 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.6155496 -22.4217133 3.8061637 + 2 6.6266092 -3.8105007 -2.8161085 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9624064 1.3243362 -0.3619298 + 2 -0.5774554 0.2441767 0.3332786 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0812623 11.1161351 -2.0348728 + 2 -3.3145131 1.8443516 1.4701615 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0812623 11.1161351 -2.0348728 + 2 -3.3145131 1.8443516 1.4701615 + 3 -0.0000000 0.0000000 0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1280864 -0.1915451 0.0634587 + 2 0.0890171 -0.0331508 -0.0558663 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 -0.0003664 0.0003473 0.0000192 + 2 -0.0002303 0.0001624 0.0000679 + 3 0.0000000 -0.0000000 -0.0000000 + Max gradient component = 3.664E-04 + RMS gradient = 1.941E-04 + Gradient time: CPU 3.85 s wall 3.86 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5576225785 0.1733340513 0.0000000000 + 2 O -0.5891482143 -0.0548066623 0.0000000000 + 3 H 1.3674502431 -0.6095510093 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6243073822 hartrees + There are 8 alpha and 7 beta electrons + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.169244 + H ( 3) 1.126379 2.033720 + + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8088084314 1.26E-04 + 2 -113.8087810139 8.39E-06 + 3 -113.8087811098 6.47E-06 + 4 -113.8087811310 3.77E-06 + 5 -113.8087811428 6.48E-07 + 6 -113.8087811441 1.88E-07 + 7 -113.8087811444 1.08E-07 + 8 -113.8087811444 2.66E-08 + 9 -113.8087811444 9.84E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 22.92 s wall 23.73 s + SCF energy in the final basis set = -113.8087811444 + Total energy in the final basis set = -113.8087811444 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.638 -10.612 -1.236 -0.714 -0.603 -0.539 -0.525 -0.289 + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 0.204 0.217 0.281 0.382 0.470 0.531 0.537 0.581 + 0.618 0.673 0.796 0.805 0.915 0.960 0.978 1.028 + 1.073 1.123 1.337 1.383 1.477 1.629 1.673 1.958 + 2.096 2.315 2.417 2.712 2.777 2.790 2.823 2.893 + 2.989 3.023 3.122 3.162 3.184 3.349 3.479 3.549 + 3.634 3.980 4.051 4.166 4.825 4.977 4.999 5.063 + 5.085 5.336 5.365 5.662 6.264 6.384 6.711 6.736 + 6.898 7.065 7.141 7.469 24.244 49.832 + + Beta MOs + -- Occupied -- +-19.628 -10.599 -1.215 -0.683 -0.573 -0.519 -0.479 + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 0.177 0.200 0.214 0.280 0.388 0.486 0.541 0.544 + 0.601 0.638 0.697 0.807 0.817 0.929 0.962 0.990 + 1.044 1.072 1.149 1.349 1.410 1.484 1.643 1.688 + 1.955 2.119 2.312 2.431 2.716 2.801 2.828 2.891 + 2.930 3.005 3.043 3.195 3.231 3.243 3.362 3.532 + 3.554 3.664 3.983 4.062 4.200 4.853 4.981 4.998 + 5.055 5.129 5.312 5.361 5.634 6.247 6.404 6.724 + 6.741 6.882 7.045 7.143 7.451 24.252 49.838 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014957 0.597277 + 2 O -0.114469 0.236875 + 3 H 0.129427 0.165848 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6305 Y -0.7354 Z 0.0000 + Tot 1.7887 + Quadrupole Moments (Debye-Ang) + XX -11.2534 XY -1.1699 YY -12.1110 + XZ 0.0000 YZ 0.0000 ZZ -11.1246 + Octopole Moments (Debye-Ang^2) + XXX -1.2277 XXY -1.8298 XYY -1.2878 + YYY -2.0241 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.8380 YZZ -0.4486 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9449 XXXY -2.6375 XXYY -9.9710 + XYYY -1.7163 YYYY -16.7494 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5889 XYZZ -0.3077 YYZZ -4.5178 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3488 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.6907132 10.1639336 -1.4732205 + 2 -2.8388083 1.7706189 1.0681894 + 3 -0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 + 1 -8.6907132 10.1639336 -1.4732205 + 2 -2.8388083 1.7706189 1.0681894 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.5998705 -22.4054297 3.8055592 + 2 6.6633522 -3.8463686 -2.8169836 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9616925 1.3234769 -0.3617844 + 2 -0.5799251 0.2464563 0.3334687 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0750619 11.1091011 -2.0340391 + 2 -3.3339082 1.8626880 1.4712202 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0750619 11.1091011 -2.0340391 + 2 -3.3339082 1.8626880 1.4712202 + 3 -0.0000000 0.0000000 0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1279933 -0.1914154 0.0634221 + 2 0.0893918 -0.0334834 -0.0559084 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 0.0003961 -0.0003334 -0.0000627 + 2 0.0001024 -0.0000888 -0.0000136 + 3 0.0000000 -0.0000000 -0.0000000 + Max gradient component = 3.961E-04 + RMS gradient = 1.797E-04 + Gradient time: CPU 3.75 s wall 3.73 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5576225785 0.1733340513 0.0000000000 + 2 O -0.5891482143 -0.0538066623 0.0010000000 + 3 H 1.3674502431 -0.6095510093 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6276379298 hartrees + There are 8 alpha and 7 beta electrons + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.169050 + H ( 3) 1.126379 2.033994 + + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8087657434 8.54E-05 + 2 -113.8087811041 6.02E-06 + 3 -113.8087811700 3.54E-06 + 4 -113.8087811787 2.91E-06 + 5 -113.8087811867 7.09E-07 + 6 -113.8087811894 2.75E-07 + 7 -113.8087811908 1.57E-07 + 8 -113.8087811913 7.22E-08 + 9 -113.8087811914 1.82E-08 + 10 -113.8087811914 7.45E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 25.78 s wall 26.46 s + SCF energy in the final basis set = -113.8087811914 + Total energy in the final basis set = -113.8087811914 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.638 -10.612 -1.236 -0.714 -0.603 -0.539 -0.525 -0.289 + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 0.204 0.217 0.280 0.382 0.470 0.531 0.537 0.581 + 0.618 0.673 0.797 0.805 0.915 0.960 0.978 1.028 + 1.073 1.123 1.337 1.383 1.477 1.629 1.673 1.958 + 2.096 2.315 2.417 2.712 2.777 2.790 2.822 2.893 + 2.989 3.023 3.121 3.162 3.184 3.349 3.479 3.550 + 3.634 3.980 4.052 4.166 4.825 4.977 4.999 5.063 + 5.086 5.337 5.366 5.663 6.265 6.385 6.711 6.736 + 6.899 7.065 7.141 7.469 24.244 49.832 + + Beta MOs + -- Occupied -- +-19.628 -10.599 -1.216 -0.683 -0.573 -0.519 -0.479 + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 0.177 0.200 0.214 0.280 0.388 0.486 0.541 0.544 + 0.601 0.638 0.697 0.807 0.817 0.929 0.962 0.990 + 1.044 1.072 1.149 1.349 1.410 1.484 1.643 1.688 + 1.955 2.120 2.311 2.431 2.716 2.801 2.828 2.891 + 2.930 3.005 3.043 3.195 3.231 3.243 3.362 3.531 + 3.554 3.664 3.983 4.062 4.201 4.852 4.981 4.998 + 5.055 5.129 5.312 5.361 5.635 6.248 6.405 6.724 + 6.741 6.882 7.045 7.143 7.451 24.252 49.839 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014908 0.597496 + 2 O -0.114463 0.236680 + 3 H 0.129371 0.165824 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6298 Y -0.7364 Z -0.0006 + Tot 1.7884 + Quadrupole Moments (Debye-Ang) + XX -11.2539 XY -1.1694 YY -12.1112 + XZ 0.0018 YZ 0.0012 ZZ -11.1241 + Octopole Moments (Debye-Ang^2) + XXX -1.2296 XXY -1.8358 XYY -1.2897 + YYY -2.0396 XXZ -0.0050 XYZ 0.0007 + YYZ -0.0047 XZZ -0.8386 YZZ -0.4539 + ZZZ -0.0150 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9469 XXXY -2.6288 XXYY -9.9735 + XYYY -1.7064 YYYY -16.7490 XXXZ 0.0116 + XXYZ 0.0015 XYYZ 0.0041 YYYZ 0.0025 + XXZZ -8.5893 XYZZ -0.3049 YYZZ -4.5176 + XZZZ 0.0105 YZZZ 0.0023 ZZZZ -10.3482 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.6955215 10.1685320 -1.4730105 + 2 -2.8313520 1.7629559 1.0683961 + 3 0.0084129 -0.0086791 0.0002662 + nuclear-nuclear gradient + 1 2 3 + 1 -8.6955215 10.1685320 -1.4730105 + 2 -2.8313520 1.7629559 1.0683961 + 3 0.0084129 -0.0086791 0.0002662 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.6077085 -22.4135696 3.8058610 + 2 6.6449910 -3.8284432 -2.8165477 + 3 -0.0184368 0.0190829 -0.0006461 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9620495 1.3239066 -0.3618571 + 2 -0.5786911 0.2453172 0.3333739 + 3 0.0011289 -0.0011413 0.0000124 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0781622 11.1126178 -2.0344557 + 2 -3.3242166 1.8535242 1.4706923 + 3 0.0090541 -0.0094257 0.0003716 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0781622 11.1126178 -2.0344557 + 2 -3.3242166 1.8535242 1.4706923 + 3 0.0090541 -0.0094257 0.0003716 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1280398 -0.1914802 0.0634404 + 2 0.0892046 -0.0333172 -0.0558874 + 3 -0.0001610 0.0001650 -0.0000040 + Gradient of SCF Energy + 1 2 3 + 1 0.0000152 0.0000066 -0.0000218 + 2 -0.0000641 0.0000370 0.0000271 + 3 -0.0000019 0.0000018 0.0000001 + Max gradient component = 6.412E-05 + RMS gradient = 2.783E-05 + Gradient time: CPU 4.02 s wall 4.01 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5576225785 0.1733340513 0.0000000000 + 2 O -0.5891482143 -0.0538066623 0.0000000000 + 3 H 1.3684502431 -0.6095510093 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6248636023 hartrees + There are 8 alpha and 7 beta electrons + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.169049 + H ( 3) 1.127098 2.034955 + + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8086253503 6.32E-05 + 2 -113.8087808644 6.22E-06 + 3 -113.8087808997 7.44E-06 + 4 -113.8087809332 1.80E-06 + 5 -113.8087809398 5.60E-07 + 6 -113.8087809425 2.86E-07 + 7 -113.8087809437 1.77E-07 + 8 -113.8087809443 7.54E-08 + 9 -113.8087809444 2.31E-08 + 10 -113.8087809444 5.28E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 26.16 s wall 26.33 s + SCF energy in the final basis set = -113.8087809444 + Total energy in the final basis set = -113.8087809444 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.638 -10.612 -1.236 -0.714 -0.603 -0.539 -0.525 -0.289 + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 0.204 0.217 0.280 0.382 0.470 0.531 0.537 0.581 + 0.618 0.673 0.797 0.805 0.915 0.960 0.978 1.028 + 1.073 1.122 1.337 1.383 1.477 1.629 1.673 1.958 + 2.096 2.315 2.417 2.712 2.776 2.790 2.822 2.893 + 2.990 3.023 3.121 3.161 3.184 3.348 3.479 3.549 + 3.633 3.979 4.051 4.166 4.824 4.977 4.999 5.063 + 5.086 5.336 5.366 5.663 6.265 6.385 6.711 6.736 + 6.898 7.065 7.141 7.469 24.243 49.832 + + Beta MOs + -- Occupied -- +-19.628 -10.599 -1.216 -0.683 -0.573 -0.519 -0.479 + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 0.177 0.200 0.214 0.280 0.387 0.486 0.541 0.544 + 0.601 0.638 0.697 0.807 0.817 0.929 0.962 0.990 + 1.044 1.072 1.149 1.349 1.410 1.484 1.643 1.688 + 1.955 2.120 2.312 2.431 2.716 2.801 2.828 2.891 + 2.930 3.005 3.043 3.195 3.231 3.243 3.361 3.531 + 3.554 3.664 3.982 4.062 4.200 4.851 4.981 4.998 + 5.055 5.129 5.312 5.361 5.635 6.248 6.405 6.724 + 6.741 6.882 7.045 7.143 7.451 24.251 49.839 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014754 0.597345 + 2 O -0.114465 0.236441 + 3 H 0.129219 0.166214 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6298 Y -0.7357 Z 0.0000 + Tot 1.7882 + Quadrupole Moments (Debye-Ang) + XX -11.2530 XY -1.1689 YY -12.1126 + XZ 0.0000 YZ 0.0000 ZZ -11.1248 + Octopole Moments (Debye-Ang^2) + XXX -1.2313 XXY -1.8352 XYY -1.2921 + YYY -2.0370 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.8405 YZZ -0.4532 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9592 XXXY -2.6260 XXYY -9.9779 + XYYY -1.7014 YYYY -16.7540 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5932 XYZZ -0.3033 YYZZ -4.5186 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3493 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.6961800 10.1680702 -1.4718902 + 2 -2.8295933 1.7631677 1.0664256 + 3 -0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 + 1 -8.6961800 10.1680702 -1.4718902 + 2 -2.8295933 1.7631677 1.0664256 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.6084502 -22.4144012 3.8059510 + 2 6.6401557 -3.8283394 -2.8118163 + 3 -0.0000001 0.0000001 0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9621776 1.3241616 -0.3619840 + 2 -0.5780343 0.2452452 0.3327891 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0783418 11.1136114 -2.0352696 + 2 -3.3215292 1.8533137 1.4682155 + 3 0.0000001 -0.0000001 -0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0783418 11.1136114 -2.0352696 + 2 -3.3215292 1.8533137 1.4682155 + 3 0.0000001 -0.0000001 -0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1280500 -0.1915276 0.0634776 + 2 0.0891096 -0.0333091 -0.0558005 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 -0.0001992 -0.0000856 0.0002848 + 2 0.0001085 0.0000781 -0.0001866 + 3 0.0000000 -0.0000000 -0.0000000 + Max gradient component = 2.848E-04 + RMS gradient = 1.417E-04 + Gradient time: CPU 3.83 s wall 3.84 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5576225785 0.1733340513 0.0000000000 + 2 O -0.5891482143 -0.0538066623 0.0000000000 + 3 H 1.3664502431 -0.6095510093 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6304307756 hartrees + There are 8 alpha and 7 beta electrons + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.169049 + H ( 3) 1.125660 2.033032 + + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8090906808 5.05E-05 + 2 -113.8087807608 8.88E-06 + 3 -113.8087807438 1.40E-05 + 4 -113.8087808565 1.15E-06 + 5 -113.8087808599 4.96E-07 + 6 -113.8087808611 1.95E-07 + 7 -113.8087808613 5.78E-08 + 8 -113.8087808613 2.08E-08 + 9 -113.8087808613 7.03E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 22.85 s wall 23.26 s + SCF energy in the final basis set = -113.8087808613 + Total energy in the final basis set = -113.8087808613 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.638 -10.612 -1.236 -0.714 -0.603 -0.539 -0.525 -0.289 + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 0.204 0.217 0.281 0.382 0.470 0.531 0.537 0.581 + 0.618 0.673 0.797 0.805 0.916 0.960 0.978 1.028 + 1.073 1.123 1.337 1.383 1.477 1.629 1.673 1.958 + 2.096 2.314 2.417 2.712 2.777 2.790 2.823 2.893 + 2.989 3.024 3.121 3.162 3.184 3.349 3.479 3.550 + 3.635 3.981 4.052 4.167 4.826 4.977 4.999 5.063 + 5.086 5.337 5.366 5.664 6.265 6.385 6.711 6.736 + 6.899 7.065 7.141 7.469 24.245 49.832 + + Beta MOs + -- Occupied -- +-19.628 -10.599 -1.216 -0.684 -0.573 -0.519 -0.479 + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 0.177 0.200 0.214 0.280 0.388 0.486 0.541 0.544 + 0.601 0.638 0.697 0.807 0.817 0.929 0.962 0.990 + 1.044 1.072 1.149 1.349 1.410 1.484 1.643 1.688 + 1.955 2.120 2.311 2.431 2.717 2.801 2.829 2.891 + 2.930 3.005 3.043 3.195 3.231 3.243 3.362 3.532 + 3.554 3.665 3.984 4.063 4.201 4.854 4.981 4.998 + 5.055 5.129 5.312 5.361 5.636 6.248 6.405 6.724 + 6.741 6.882 7.045 7.143 7.451 24.253 49.839 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.015062 0.597646 + 2 O -0.114460 0.236919 + 3 H 0.129522 0.165435 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6297 Y -0.7371 Z 0.0000 + Tot 1.7887 + Quadrupole Moments (Debye-Ang) + XX -11.2548 XY -1.1698 YY -12.1098 + XZ 0.0000 YZ 0.0000 ZZ -11.1233 + Octopole Moments (Debye-Ang^2) + XXX -1.2279 XXY -1.8364 XYY -1.2873 + YYY -2.0423 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.8366 YZZ -0.4547 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9347 XXXY -2.6316 XXYY -9.9691 + XYYY -1.7114 YYYY -16.7439 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5853 XYZZ -0.3065 YYZZ -4.5166 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3471 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.6948850 10.1690159 -1.4741308 + 2 -2.8331184 1.7627479 1.0703705 + 3 -0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 + 1 -8.6948850 10.1690159 -1.4741308 + 2 -2.8331184 1.7627479 1.0703705 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.6070141 -22.4127711 3.8057570 + 2 6.6498315 -3.8285520 -2.8212795 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9619255 1.3236528 -0.3617273 + 2 -0.5793476 0.2453894 0.3339582 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0780047 11.1116356 -2.0336310 + 2 -3.3269033 1.8537361 1.4731671 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0780047 11.1116356 -2.0336310 + 2 -3.3269033 1.8537361 1.4731671 + 3 -0.0000000 0.0000000 0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1280303 -0.1914330 0.0634027 + 2 0.0892994 -0.0333253 -0.0559742 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 0.0002292 0.0001003 -0.0003295 + 2 -0.0002384 -0.0000038 0.0002422 + 3 0.0000000 -0.0000000 -0.0000000 + Max gradient component = 3.295E-04 + RMS gradient = 1.785E-04 + Gradient time: CPU 3.94 s wall 3.95 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5576225785 0.1733340513 0.0000000000 + 2 O -0.5891482143 -0.0538066623 0.0000000000 + 3 H 1.3674502431 -0.6085510093 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6296654098 hartrees + There are 8 alpha and 7 beta electrons + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.169049 + H ( 3) 1.125684 2.033720 + + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8087952147 1.29E-05 + 2 -113.8087808872 2.65E-06 + 3 -113.8087808868 4.15E-06 + 4 -113.8087808965 3.64E-07 + 5 -113.8087808970 2.40E-07 + 6 -113.8087808971 8.48E-08 + 7 -113.8087808972 2.82E-08 + 8 -113.8087808972 7.83E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 20.45 s wall 21.00 s + SCF energy in the final basis set = -113.8087808972 + Total energy in the final basis set = -113.8087808972 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.638 -10.612 -1.236 -0.714 -0.603 -0.539 -0.525 -0.289 + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 0.204 0.217 0.280 0.382 0.470 0.531 0.537 0.582 + 0.618 0.673 0.797 0.805 0.916 0.960 0.978 1.028 + 1.073 1.123 1.337 1.384 1.477 1.629 1.673 1.958 + 2.096 2.314 2.417 2.712 2.777 2.790 2.822 2.893 + 2.990 3.024 3.121 3.162 3.184 3.349 3.479 3.550 + 3.635 3.981 4.052 4.167 4.826 4.977 4.999 5.063 + 5.086 5.337 5.366 5.665 6.265 6.386 6.711 6.736 + 6.899 7.065 7.141 7.469 24.245 49.832 + + Beta MOs + -- Occupied -- +-19.628 -10.599 -1.216 -0.684 -0.573 -0.519 -0.479 + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 0.177 0.200 0.214 0.280 0.388 0.486 0.541 0.544 + 0.601 0.638 0.697 0.807 0.817 0.930 0.962 0.990 + 1.044 1.072 1.149 1.349 1.411 1.484 1.643 1.688 + 1.955 2.120 2.311 2.431 2.716 2.801 2.828 2.891 + 2.930 3.006 3.043 3.195 3.231 3.243 3.362 3.532 + 3.554 3.665 3.984 4.063 4.202 4.853 4.981 4.998 + 5.055 5.129 5.312 5.361 5.636 6.248 6.405 6.724 + 6.741 6.882 7.045 7.143 7.451 24.253 49.839 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014895 0.598014 + 2 O -0.114599 0.236678 + 3 H 0.129494 0.165308 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6310 Y -0.7365 Z 0.0000 + Tot 1.7896 + Quadrupole Moments (Debye-Ang) + XX -11.2515 XY -1.1693 YY -12.1123 + XZ 0.0000 YZ 0.0000 ZZ -11.1232 + Octopole Moments (Debye-Ang^2) + XXX -1.2230 XXY -1.8365 XYY -1.2903 + YYY -2.0440 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.8372 YZZ -0.4555 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9323 XXXY -2.6334 XXYY -9.9733 + XYYY -1.7118 YYYY -16.7449 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5871 XYZZ -0.3070 YYZZ -4.5165 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3473 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.6937679 10.1687525 -1.4749846 + 2 -2.8318817 1.7631647 1.0687169 + 3 -0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 + 1 -8.6937679 10.1687525 -1.4749846 + 2 -2.8318817 1.7631647 1.0687169 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.6039389 -22.4140981 3.8101592 + 2 6.6446039 -3.8286244 -2.8159795 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9614898 1.3238651 -0.3623753 + 2 -0.5787003 0.2452949 0.3334055 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0764459 11.1130012 -2.0365553 + 2 -3.3235691 1.8535553 1.4700138 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0764459 11.1130012 -2.0365553 + 2 -3.3235691 1.8535553 1.4700138 + 3 -0.0000000 0.0000000 0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1279646 -0.1914838 0.0635192 + 2 0.0891831 -0.0333125 -0.0558706 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 0.0001999 0.0000369 -0.0002368 + 2 -0.0003640 0.0000780 0.0002861 + 3 0.0000000 -0.0000000 -0.0000000 + Max gradient component = 3.640E-04 + RMS gradient = 1.879E-04 + Gradient time: CPU 3.85 s wall 3.95 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5576225785 0.1733340513 0.0000000000 + 2 O -0.5891482143 -0.0538066623 0.0000000000 + 3 H 1.3674502431 -0.6105510093 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6256274587 hartrees + There are 8 alpha and 7 beta electrons + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.169049 + H ( 3) 1.127074 2.034267 + + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8084442138 4.81E-05 + 2 -113.8087809294 6.86E-06 + 3 -113.8087809701 6.20E-06 + 4 -113.8087809928 2.87E-06 + 5 -113.8087809990 3.86E-07 + 6 -113.8087810001 1.47E-07 + 7 -113.8087810003 3.74E-08 + 8 -113.8087810003 1.65E-08 + 9 -113.8087810003 8.66E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 22.24 s wall 22.47 s + SCF energy in the final basis set = -113.8087810003 + Total energy in the final basis set = -113.8087810003 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.638 -10.612 -1.237 -0.714 -0.603 -0.539 -0.525 -0.289 + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 0.204 0.217 0.280 0.382 0.470 0.531 0.537 0.581 + 0.618 0.673 0.797 0.805 0.915 0.960 0.978 1.028 + 1.073 1.122 1.337 1.383 1.477 1.629 1.673 1.958 + 2.096 2.315 2.417 2.712 2.777 2.790 2.822 2.893 + 2.989 3.023 3.121 3.162 3.184 3.349 3.479 3.550 + 3.633 3.979 4.051 4.165 4.824 4.977 4.999 5.063 + 5.085 5.336 5.365 5.662 6.265 6.385 6.711 6.736 + 6.898 7.065 7.141 7.469 24.243 49.832 + + Beta MOs + -- Occupied -- +-19.628 -10.599 -1.216 -0.683 -0.573 -0.519 -0.479 + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 0.177 0.200 0.214 0.280 0.388 0.486 0.541 0.544 + 0.601 0.638 0.697 0.807 0.817 0.929 0.962 0.990 + 1.044 1.072 1.149 1.349 1.410 1.484 1.643 1.688 + 1.955 2.119 2.312 2.431 2.716 2.801 2.828 2.891 + 2.930 3.005 3.043 3.195 3.231 3.243 3.362 3.531 + 3.554 3.663 3.982 4.062 4.200 4.851 4.981 4.998 + 5.055 5.129 5.312 5.361 5.634 6.247 6.404 6.724 + 6.741 6.882 7.045 7.143 7.451 24.251 49.839 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014921 0.596974 + 2 O -0.114326 0.236684 + 3 H 0.129247 0.166341 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6286 Y -0.7362 Z 0.0000 + Tot 1.7873 + Quadrupole Moments (Debye-Ang) + XX -11.2563 XY -1.1694 YY -12.1101 + XZ 0.0000 YZ 0.0000 ZZ -11.1249 + Octopole Moments (Debye-Ang^2) + XXX -1.2361 XXY -1.8351 XYY -1.2892 + YYY -2.0353 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ -0.8399 YZZ -0.4523 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9615 XXXY -2.6242 XXYY -9.9737 + XYYY -1.7010 YYYY -16.7531 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.5914 XYZZ -0.3027 YYZZ -4.5187 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.3491 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.6972930 10.1683327 -1.4710397 + 2 -2.8308253 1.7627515 1.0680737 + 3 -0.0000000 0.0000000 0.0000000 + nuclear-nuclear gradient + 1 2 3 + 1 -8.6972930 10.1683327 -1.4710397 + 2 -2.8308253 1.7627515 1.0680737 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.6115121 -22.4130751 3.8015630 + 2 6.6453717 -3.8282682 -2.8171034 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9626112 1.3239497 -0.3613385 + 2 -0.5786799 0.2453396 0.3333404 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0798928 11.1122472 -2.0323545 + 2 -3.3248576 1.8534954 1.4713622 + 3 -0.0000000 0.0000000 0.0000000 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0798928 11.1122472 -2.0323545 + 2 -3.3248576 1.8534954 1.4713622 + 3 -0.0000000 0.0000000 0.0000000 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1281153 -0.1914769 0.0633616 + 2 0.0892257 -0.0333218 -0.0559039 + 3 0.0000000 -0.0000000 -0.0000000 + Gradient of SCF Energy + 1 2 3 + 1 -0.0001696 -0.0000223 0.0001920 + 2 0.0002346 -0.0000036 -0.0002310 + 3 0.0000000 -0.0000000 -0.0000000 + Max gradient component = 2.346E-04 + RMS gradient = 1.393E-04 + Gradient time: CPU 3.58 s wall 3.60 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5576225785 0.1733340513 0.0000000000 + 2 O -0.5891482143 -0.0538066623 0.0000000000 + 3 H 1.3674502431 -0.6095510093 0.0010000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6276447679 hartrees + There are 8 alpha and 7 beta electrons + + Distance Matrix (Angstroms) + C ( 1) O ( 2) + O ( 2) 1.169049 + H ( 3) 1.126380 2.033994 + + Requested basis set is non-standard + There are 30 shells and 78 basis functions + A cutoff of 1.0D-11 yielded 465 shell pairs + There are 3193 function pairs ( 4096 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-03 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -113.8089498882 2.53E-05 + 2 -113.8087811457 3.68E-06 + 3 -113.8087811704 3.22E-06 + 4 -113.8087811800 1.67E-06 + 5 -113.8087811856 5.26E-07 + 6 -113.8087811903 2.88E-07 + 7 -113.8087811921 1.30E-07 + 8 -113.8087811924 4.22E-08 + 9 -113.8087811925 1.51E-08 + 10 -113.8087811925 3.42E-09 Convergence criterion met + --------------------------------------- + = 0.7538 + SCF time: CPU 25.96 s wall 27.15 s + SCF energy in the final basis set = -113.8087811925 + Total energy in the final basis set = -113.8087811925 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.638 -10.612 -1.236 -0.714 -0.603 -0.539 -0.525 -0.289 + -- Virtual -- + -0.018 -0.014 0.022 0.043 0.053 0.098 0.169 0.173 + 0.204 0.217 0.280 0.382 0.470 0.531 0.537 0.581 + 0.618 0.673 0.797 0.805 0.915 0.960 0.978 1.028 + 1.073 1.123 1.337 1.383 1.477 1.629 1.673 1.958 + 2.096 2.315 2.417 2.712 2.777 2.790 2.822 2.893 + 2.989 3.023 3.121 3.162 3.184 3.349 3.479 3.550 + 3.634 3.980 4.052 4.166 4.825 4.977 4.999 5.063 + 5.086 5.337 5.366 5.663 6.265 6.385 6.711 6.736 + 6.899 7.065 7.141 7.469 24.244 49.832 + + Beta MOs + -- Occupied -- +-19.628 -10.599 -1.216 -0.683 -0.573 -0.519 -0.479 + -- Virtual -- + -0.054 -0.032 -0.014 0.015 0.031 0.053 0.087 0.165 + 0.177 0.200 0.214 0.280 0.388 0.486 0.541 0.544 + 0.601 0.638 0.697 0.807 0.817 0.929 0.962 0.990 + 1.044 1.072 1.149 1.349 1.410 1.484 1.643 1.688 + 1.955 2.120 2.311 2.431 2.716 2.801 2.828 2.891 + 2.930 3.005 3.043 3.195 3.231 3.243 3.362 3.531 + 3.554 3.664 3.983 4.062 4.201 4.852 4.981 4.998 + 5.055 5.129 5.312 5.361 5.635 6.248 6.405 6.724 + 6.741 6.882 7.045 7.143 7.451 24.252 49.839 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.014908 0.597495 + 2 O -0.114463 0.236680 + 3 H 0.129371 0.165824 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.6298 Y -0.7364 Z 0.0011 + Tot 1.7884 + Quadrupole Moments (Debye-Ang) + XX -11.2539 XY -1.1694 YY -12.1112 + XZ 0.0013 YZ 0.0007 ZZ -11.1241 + Octopole Moments (Debye-Ang^2) + XXX -1.2296 XXY -1.8358 XYY -1.2897 + YYY -2.0396 XXZ 0.0013 XYZ 0.0001 + YYZ 0.0001 XZZ -0.8386 YZZ -0.4539 + ZZZ -0.0013 + Hexadecapole Moments (Debye-Ang^3) + XXXX -39.9469 XXXY -2.6288 XXYY -9.9735 + XYYY -1.7064 YYYY -16.7490 XXXZ -0.0003 + XXYZ 0.0009 XYYZ -0.0001 YYYZ 0.0029 + XXZZ -8.5892 XYZZ -0.3049 YYZZ -4.5176 + XZZZ -0.0024 YZZZ 0.0031 ZZZZ -10.3482 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 + 1 -8.6955332 10.1685425 -1.4730094 + 2 -2.8313530 1.7629580 1.0683950 + 3 0.0011757 0.0002662 -0.0014419 + nuclear-nuclear gradient + 1 2 3 + 1 -8.6955332 10.1685425 -1.4730094 + 2 -2.8313530 1.7629580 1.0683950 + 3 0.0011757 0.0002662 -0.0014419 + Gradient of Nuclear Attraction Energy + 1 2 3 + 1 18.6077281 -22.4135862 3.8058582 + 2 6.6449908 -3.8284463 -2.8165445 + 3 -0.0031383 -0.0006495 0.0037878 + Gradient of Overlap and Kinetic Energy + 1 2 3 + 1 -0.9620507 1.3239074 -0.3618566 + 2 -0.5786907 0.2453173 0.3333734 + 3 0.0004119 0.0000181 -0.0004300 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0781698 11.1126240 -2.0344542 + 2 -3.3242158 1.8535253 1.4706905 + 3 0.0016183 0.0003701 -0.0019884 + Gradient of Coulomb and Exchange Energy + 1 2 3 + 1 -9.0781698 11.1126240 -2.0344542 + 2 -3.3242158 1.8535253 1.4706905 + 3 0.0016183 0.0003701 -0.0019884 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 + 1 0.1280400 -0.1914803 0.0634403 + 2 0.0892045 -0.0333172 -0.0558873 + 3 -0.0000683 -0.0000049 0.0000732 + Gradient of SCF Energy + 1 2 3 + 1 0.0000143 0.0000074 -0.0000217 + 2 -0.0000642 0.0000372 0.0000270 + 3 -0.0000007 0.0000001 0.0000006 + Max gradient component = 6.418E-05 + RMS gradient = 2.781E-05 + Gradient time: CPU 3.81 s wall 3.82 s +Dipole drv : +gprntSymmMtrx error report: + Final Hessian. + 1 2 3 4 5 6 + 1 1.0876955 0.1039925 0.0000000 -0.9743274 -0.2017707 0.0000000 + 2 0.1039925 0.2463990 0.0000000 -0.1957763 -0.0880160 0.0000000 + 3 0.0000000 0.0000000 0.0013968 0.0000020 0.0000000 -0.0010079 + 4 -0.9743274 -0.1957763 0.0000020 1.0234901 0.1801031 0.0000000 + 5 -0.2017707 -0.0880160 0.0000000 0.1801031 0.0664461 0.0000000 + 6 0.0000000 0.0000000 -0.0010079 0.0000000 0.0000000 0.0009592 + 7 -0.1133556 0.0917870 0.0000010 -0.0491687 0.0216634 -0.0000010 + 8 0.0977696 -0.1583878 0.0000000 0.0156756 0.0215741 0.0000000 + 9 0.0000000 0.0000000 -0.0003884 0.0000000 0.0000000 0.0000466 + 7 8 9 + 1 -0.1133556 0.0977696 0.0000000 + 2 0.0917870 -0.1583878 0.0000000 + 3 0.0000010 0.0000000 -0.0003884 + 4 -0.0491687 0.0156756 0.0000000 + 5 0.0216634 0.0215741 0.0000000 + 6 -0.0000010 0.0000000 0.0000466 + 7 0.1625177 -0.1134442 0.0000000 + 8 -0.1134442 0.1368142 0.0000000 + 9 0.0000000 0.0000000 0.0003434 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.5576225785 0.1733340513 0.0000000000 + 2 O -0.5891482143 -0.0538066623 0.0000000000 + 3 H 1.3674502431 -0.6095510093 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 26.6276461304 hartrees + There are 8 alpha and 7 beta electrons + old dipole drv. + 1 2 3 4 5 6 + 1 0.9876202 -0.1021340 0.0000000 -0.9972287 -0.1480618 0.0000000 + 2 -0.1961568 0.2397877 0.0000000 0.0545583 -0.2095640 0.0000000 + 3 -0.0000000 0.0000000 -0.1029790 0.0000086 0.0000000 -0.1307783 + 7 8 9 + 1 0.0096639 0.2501288 0.0000000 + 2 0.1417097 -0.0304253 0.0000000 + 3 0.0000101 0.0000000 0.2337433 + New transposed dipole drv. + 1 2 3 + 1 0.9876202 -0.1961568 -0.0000000 + 2 -0.1021340 0.2397877 0.0000000 + 3 0.0000000 0.0000000 -0.1029790 + 4 -0.9972287 0.0545583 0.0000086 + 5 -0.1480618 -0.2095640 0.0000000 + 6 0.0000000 0.0000000 -0.1307783 + 7 0.0096639 0.1417097 0.0000101 + 8 0.2501288 -0.0304253 0.0000000 + 9 0.0000000 0.0000000 0.2337433 +FINAL TENSOR RESULT: +Order 2, Length 9 + Atom X Y Z + 1 Order 1, Length 9 + Atom X Y Z + 1 1.087695530118134e+00 1.039924936156272e-01 0.000000000000000e+00 + 2 -9.743273728619263e-01 -2.017707260342322e-01 0.000000000000000e+00 + 3 -1.133556412451818e-01 9.776955194783465e-02 0.000000000000000e+00 + +Order 1, Length 9 + Atom X Y Z + 1 1.039924936156272e-01 2.463990098374716e-01 0.000000000000000e+00 + 2 -1.957762982153409e-01 -8.801596588337164e-02 0.000000000000000e+00 + 3 9.178704515243313e-02 -1.583878148441684e-01 0.000000000000000e+00 + +Order 1, Length 9 + Atom X Y Z + 1 0.000000000000000e+00 0.000000000000000e+00 1.396808285605449e-03 + 2 2.040962923080655e-06 8.237355514962960e-09 -1.007870966584229e-03 + 3 9.959698496531038e-07 0.000000000000000e+00 -3.884388045562736e-04 + + + 2 Order 1, Length 9 + Atom X Y Z + 1 -9.743273728619263e-01 -1.957762982153409e-01 2.040962923080655e-06 + 2 1.023490111905417e+00 1.801031359604120e-01 0.000000000000000e+00 + 3 -4.916867685249536e-02 1.567558265835126e-02 0.000000000000000e+00 + +Order 1, Length 9 + Atom X Y Z + 1 -2.017707260342322e-01 -8.801596588337164e-02 8.237355514962960e-09 + 2 1.801031359604120e-01 6.644610059777781e-02 0.000000000000000e+00 + 3 2.166338073368142e-02 2.157414781932925e-02 0.000000000000000e+00 + +Order 1, Length 9 + Atom X Y Z + 1 0.000000000000000e+00 0.000000000000000e+00 -1.007870966584229e-03 + 2 0.000000000000000e+00 0.000000000000000e+00 9.591556314471040e-04 + 3 -9.906674825160585e-07 0.000000000000000e+00 4.662731072857031e-05 + + + 3 Order 1, Length 9 + Atom X Y Z + 1 -1.133556412451818e-01 9.178704515243313e-02 9.959698496531038e-07 + 2 -4.916867685249536e-02 2.166338073368142e-02 -9.906674825160585e-07 + 3 1.625177398472968e-01 -1.134441657718672e-01 0.000000000000000e+00 + +Order 1, Length 9 + Atom X Y Z + 1 9.776955194783465e-02 -1.583878148441684e-01 0.000000000000000e+00 + 2 1.567558265835126e-02 2.157414781932925e-02 0.000000000000000e+00 + 3 -1.134441657718672e-01 1.368141554164923e-01 0.000000000000000e+00 + +Order 1, Length 9 + Atom X Y Z + 1 0.000000000000000e+00 0.000000000000000e+00 -3.884388045562736e-04 + 2 0.000000000000000e+00 0.000000000000000e+00 4.662731072857031e-05 + 3 0.000000000000000e+00 0.000000000000000e+00 3.434010038468131e-04 + + + + + # Finishing finite difference calculation for IDERIV # + ###################################################### + ###################################################### + Requested basis set is non-standard + There are 30 shells and 78 basis functions + ********************************************************************** + ** ** + ** VIBRATIONAL ANALYSIS ** + ** -------------------- ** + ** ** + ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** + ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** + ** INFRARED INTENSITIES (KM/MOL) ** + ** ** + ********************************************************************** + + + Mode: 1 2 3 + Frequency: 1090.95 1995.44 2722.53 + Force Cnst: 0.8796 26.0336 4.7363 + Red. Mass: 1.2543 11.0970 1.0845 + IR Active: YES YES YES + IR Intens: 38.875 115.042 68.344 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + C -0.004 -0.127 0.000 0.692 0.169 0.000 -0.064 0.054 0.000 + O -0.043 0.053 0.000 -0.538 -0.107 0.000 0.002 0.002 0.000 + H 0.723 0.676 0.000 0.306 -0.313 0.000 0.736 -0.672 0.000 + TransDip 0.197 0.035 0.000 0.343 -0.015 0.000 -0.222 0.144 0.000 + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + This Molecule has 0 Imaginary Frequencies + Zero point vibrational energy: 8.304 kcal/mol + + Atom 1 Element C Has Mass 12.00000 + Atom 2 Element O Has Mass 15.99491 + Atom 3 Element H Has Mass 1.00783 + Molecular Mass: 29.002740 amu + Principal axes and moments of inertia in amu*Bohr^2: + 1 2 3 + Eigenvalues -- 2.49410 39.90564 42.39974 + X 0.99664 -0.08190 0.00000 + Y 0.08190 0.99664 0.00000 + Z 0.00000 0.00000 1.00000 + Rotational Symmetry Number is 1 + The Molecule is an Asymmetric Top + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.889 kcal/mol + Vibrational Enthalpy: 8.321 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 36.028 cal/mol.K + Rotational Entropy: 16.097 cal/mol.K + Vibrational Entropy: 0.066 cal/mol.K + + Total Enthalpy: 10.691 kcal/mol + Total Entropy: 52.191 cal/mol.K +Archival summary: +1\1\node65\FREQ\ProcedureUnspecified\BasisUnspecified\111(2)\edames\MonJun2315:26:262014MonJun2315:26:262014\0\\#,FREQ,ProcedureUnspecified,BasisUnspecified,\\0,2\C\H,1,1.12638\O,1,1.16905,2,124.766\\\@ + + Total job time: 459.30s(wall), 447.82s(cpu) + Mon Jun 23 15:26:26 2014 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +cleanup process ... done +remove work dirs /scratch/edames/qchem28563.0 -- /scratch/edames/qchem28563.1 +rm -rf /scratch/edames/qchem28563.0 +rm -rf /scratch/edames/qchem28563.1 +rm -rf /scratch/edames/qchem28563 diff --git a/examples/cantherm/reactions/CH3OH+HCO/hco.py b/examples/cantherm/reactions/CH3OH+HCO/hco.py new file mode 100644 index 0000000000..9a10cb957f --- /dev/null +++ b/examples/cantherm/reactions/CH3OH+HCO/hco.py @@ -0,0 +1,31 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +atoms = { + 'C': 1, + 'H': 1, + 'O': 1, +} + +bonds = { + 'C-O': 1, + 'C-H': 1, +} + +linear = False + +externalSymmetry = 1 + +spinMultiplicity = 2 + +opticalIsomers = 1 + +energy = { + 'M08SO': QchemLog('hco.out'), +} + +geometry = QchemLog('hco.out') + +frequencies = QchemLog('hco.out') + + diff --git a/examples/cantherm/reactions/CH3OH+HCO/input.out b/examples/cantherm/reactions/CH3OH+HCO/input.out new file mode 100644 index 0000000000..a412f9eda2 --- /dev/null +++ b/examples/cantherm/reactions/CH3OH+HCO/input.out @@ -0,0 +1,96 @@ +# Coordinates for ch3oh (angstroms): +# H 0.0000 0.0000 0.0000 +# H -2.1841 -0.1948 0.8955 +# H -2.1841 -0.1948 -0.8955 +# C -1.8238 -0.7230 0.0000 +# O -0.4154 -0.8667 0.0000 +# H -2.2504 -1.7311 0.0000 +conformer( + label = 'ch3oh', + E0 = (-303601, 'kJ/mol'), + modes = [ + IdealGasTranslation(mass=(32.0262, 'amu')), + NonlinearRotor( + inertia = ([3.953, 20.3572, 21.0771], 'amu*angstrom^2'), + symmetry = 1, + ), + HarmonicOscillator( + frequencies = ([282.327, 1034.93, 1089.1, 1145.71, 1319.76, 1439, 1457.49, 1467.39, 2907.75, 2960.64, 3016.78, 3839.95], 'cm^-1'), + ), + ], + spinMultiplicity = 2, + opticalIsomers = 1, +) + +# Coordinates for ts (angstroms): +# O 0.0000 0.0000 0.0000 +# H 0.6732 1.7998 -0.6429 +# C -0.1680 1.1339 -0.3219 +# H -1.4733 1.5497 -0.2558 +# C -2.7964 1.2106 -0.0147 +# O -2.8631 -0.1150 -0.3856 +# H -2.9173 1.4061 1.0592 +# H -3.4303 1.8285 -0.6540 +# H -2.1432 -0.6081 0.0350 +conformer( + label = 'ts', + E0 = (-602295, 'kJ/mol'), + modes = [ + IdealGasTranslation(mass=(61.029, 'amu')), + NonlinearRotor( + inertia = ([31.3026, 121.908, 145.687], 'amu*angstrom^2'), + symmetry = 1, + ), + HarmonicOscillator( + frequencies = ([114.274, 157.85, 201.623, 315.051, 422.995, 544.13, 551.837, 1064.78, 1124.47, 1151.01, 1211.84, 1291.59, 1331.13, 1439.57, 1513.67, 1829.74, 2777.03, 2949.27, 3068.37, 3733.84], 'cm^-1'), + ), + ], + spinMultiplicity = 2, + opticalIsomers = 2, + frequency = (-1971.39, 'cm^-1'), +) + +# Coordinates for hco (angstroms): +# C 0.0000 0.0000 0.0000 +# O -1.1468 -0.2271 0.0000 +# H 0.8098 -0.7829 0.0000 +conformer( + label = 'hco', + E0 = (-298771, 'kJ/mol'), + modes = [ + IdealGasTranslation(mass=(29.0027, 'amu')), + NonlinearRotor( + inertia = ([0.698419, 11.1747, 11.8731], 'amu*angstrom^2'), + symmetry = 1, + ), + HarmonicOscillator(frequencies=([1072.4, 1961.52, 2676.25], 'cm^-1')), + ], + spinMultiplicity = 2, + opticalIsomers = 1, +) + +# ======= =========== =========== =========== =============== +# Temp. k (TST) Tunneling k (TST+T) Units +# ======= =========== =========== =========== =============== +# 300 K 6.101e-04 1 6.101e-04 cm^3/(mol*s) +# 400 K 1.770e+00 1 1.770e+00 cm^3/(mol*s) +# 500 K 2.474e+02 1 2.474e+02 cm^3/(mol*s) +# 600 K 7.463e+03 1 7.463e+03 cm^3/(mol*s) +# 800 K 6.519e+05 1 6.519e+05 cm^3/(mol*s) +# 1000 K 1.143e+07 1 1.143e+07 cm^3/(mol*s) +# 1500 K 7.629e+08 1 7.629e+08 cm^3/(mol*s) +# 2000 K 8.325e+09 1 8.325e+09 cm^3/(mol*s) +# ======= =========== =========== =========== =============== +kinetics( + label = 'hco + ch3oh <=> hco + ch3oh', + kinetics = Arrhenius( + A = (1.69733, 'cm^3/(mol*s)'), + n = 3.4832, + Ea = (69.2938, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (303.03, 'K'), + Tmax = (2500, 'K'), + comment = 'Fitted to 59 data points; dA = *|/ 1.04419, dn = +|- 0.00567514, dEa = +|- 0.031219 kJ/mol', + ), +) + diff --git a/examples/cantherm/reactions/CH3OH+HCO/input.py b/examples/cantherm/reactions/CH3OH+HCO/input.py new file mode 100644 index 0000000000..77e9d59264 --- /dev/null +++ b/examples/cantherm/reactions/CH3OH+HCO/input.py @@ -0,0 +1,34 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +title = 'Example calculation of HCO + CH3OH = H2CO + CH2OH' + +description = \ +""" +This example is for a rigid rotor harmonic oscillator TST calculation calclated at the +M08SO/MG3S level of DFT with a tight grid. Tunneling is not included in this calculation. +Last, energy corrections for M08SO have not been added to cantherm yet, so you will see a +warning: Unknown model chemistry "M08SO"; not applying energy corrections. Because this is +TST calculation and not a thermochemistry calculation, this can be disregarded +""" + +modelChemistry = "M08SO" +frequencyScaleFactor = 0.983 +useHinderedRotors = False +useBondCorrections = False + + +species('ch3oh', './ch3oh.py') +transitionState('ts', './ts.py') +species('hco', './hco.py') + +reaction( + label = 'hco + ch3oh <=> hco + ch3oh', + reactants = ['hco', 'ch3oh'], + products = ['hco', 'ch3oh'], #product channels are only important if tunneling is computed + transitionState = 'ts', +# tunneling='Eckart', #we dont want to comput tunneling for this calculation +) + +statmech('ts') +kinetics('hco + ch3oh <=> hco + ch3oh') diff --git a/examples/cantherm/reactions/CH3OH+HCO/ts.py b/examples/cantherm/reactions/CH3OH+HCO/ts.py new file mode 100644 index 0000000000..2c9afa8dc3 --- /dev/null +++ b/examples/cantherm/reactions/CH3OH+HCO/ts.py @@ -0,0 +1,28 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +atoms = { + 'C': 2, + 'H': 5, + 'O': 2, +} + +bonds = {} + +linear = False + +externalSymmetry = 1 + +spinMultiplicity = 2 + +opticalIsomers = 2 #confirmed + +energy = { + 'M08SO': QchemLog('ts1.out'), +} + +geometry = QchemLog('ts1.out') + +frequencies = QchemLog('ts1.out') + +rotors = [] diff --git a/examples/cantherm/reactions/CH3OH+HCO/ts1.out b/examples/cantherm/reactions/CH3OH+HCO/ts1.out new file mode 100644 index 0000000000..1ef3cb831e --- /dev/null +++ b/examples/cantherm/reactions/CH3OH+HCO/ts1.out @@ -0,0 +1,25909 @@ + +Running Job 1 of 2 ts1.in +qchem ts1.in_5416.0 /scratch/edames/qchem5416/ 8 +/opt/qchem/bin/mpi/mpirun_qchem -machinefile /tmp/318079.1.normal1/hostfile -np 8 /opt/qchem/exe/qcprog.exe ts1.in_5416.0 /scratch/edames/qchem5416/ + +Process 1 of 8 is on node24.cluster - thread support 0 +Process 2 of 8 is on node24.cluster - thread support 0 +Process 5 of 8 is on node24.cluster - thread support 0 +Process 3 of 8 is on node24.cluster - thread support 0 +Process 7 of 8 is on node24.cluster - thread support 0 +initial socket setup ...start +initial socket setup ...done +now start server 0 ... +set process cleaner +set process cleaner +set process cleaner +set process cleaner +set process cleaner + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014). + + Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, + T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, + M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, + P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, + G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, + K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, + S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, + R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, + L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, + Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, + Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, + C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, + C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, + S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, + N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, + J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, + D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, + S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, + A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, + M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, + S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, + B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, + W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, + H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, + J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, + C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, + V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, + J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, + G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, + A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, + D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, + N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang + + Q-Chem 4.2.0 for Intel X86 Linux + + Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser). + http://arma.sourceforge.net/ + + Q-Chem begins on Wed Jun 25 07:24:37 2014 + +Host: +0 + + Scratch files written to /scratch/edames/qchem5416.0// + May2514 8580_ilyak 4150 + Parallel job on 8 processors +Processing $rem in /opt/qchem/config/preferences. + MEM_TOTAL 2000 +Warning: disabling incdft. + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/forms1/BasisType.C, line 1209: + + Setting pure/cartesian flag to 2111 for general basis + + +Finally everything over in PARseQInput + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$rem +XC_GRID 000075000434 +JOBTYPE ts +EXCHANGE M08SO +SCF_ALGORITHM DIIS_GDM +BASIS gen +GUI=2 +UNRESTRICTED TRUE +CORRELATION NONE +$end + +$comment +c5h11o-2 +$end + +$molecule +0 2 +O 1.5394312769 -0.5654889660 0.2461402615 +H 2.1412272091 1.1788839371 -0.5890707529 +C 1.3515877891 0.5613445824 -0.0904938679 +H 0.0752531934 0.9777666245 0.0443765132 +C -1.2813441220 0.6457190754 0.1614546239 +O -1.3341097173 -0.6651641219 -0.2591575297 +H -1.4931005369 0.8088069726 1.2263243616 +H -1.8396522504 1.2985769022 -0.5121286906 +H -0.6862682231 -1.1932241008 0.2288707777 +$end + +$basis +H 0 +S 3 1.00 +3.386500000000E+01 2.549380000000E-02 +5.094790000000E+00 1.903730000000E-01 +1.158790000000E+00 8.521610000000E-01 +S 1 1.00 +3.258400000000E-01 1.000000000000E+00 +S 1 1.00 +1.027410000000E-01 1.000000000000E+00 +S 1 1.00 +3.600000000000E-02 1.000000000000E+00 +P 1 1.00 +1.500000000000E+00 1.000000000000E+00 +P 1 1.00 +3.750000000000E-01 1.000000000000E+00 +**** +C 0 +S 6 1.00 +4.563240000000E+03 1.966650000000E-03 +6.820240000000E+02 1.523060000000E-02 +1.549730000000E+02 7.612690000000E-02 +4.445530000000E+01 2.608010000000E-01 +1.302900000000E+01 6.164620000000E-01 +1.827730000000E+00 2.210060000000E-01 +S 3 1.00 +2.096420000000E+01 1.146600000000E-01 +4.803310000000E+00 9.199990000000E-01 +1.459330000000E+00 -3.030680000000E-03 +S 1 1.00 +4.834560000000E-01 1.000000000000E+00 +S 1 1.00 +1.455850000000E-01 1.000000000000E+00 +S 1 1.00 +4.380000000000E-02 1.000000000000E+00 +P 3 1.00 +2.096420000000E+01 4.024870000000E-02 +4.803310000000E+00 2.375940000000E-01 +1.459330000000E+00 8.158540000000E-01 +P 1 1.00 +4.834560000000E-01 1.000000000000E+00 +P 1 1.00 +1.455850000000E-01 1.000000000000E+00 +P 1 1.00 +4.380000000000E-02 1.000000000000E+00 +D 1 1.00 +1.252000000000E+00 1.000000000000E+00 +D 1 1.00 +3.130000000000E-01 1.000000000000E+00 +F 1 1.00 +8.000000000000E-01 1.000000000000E+00 +**** +O 0 +S 6 1.00 +8.588500000000E+03 1.895150000000E-03 +1.297230000000E+03 1.438590000000E-02 +2.992960000000E+02 7.073200000000E-02 +8.737710000000E+01 2.400010000000E-01 +2.567890000000E+01 5.947970000000E-01 +3.740040000000E+00 2.808020000000E-01 +S 3 1.00 +4.211750000000E+01 1.138890000000E-01 +9.628370000000E+00 9.208110000000E-01 +2.853320000000E+00 -3.274470000000E-03 +S 1 1.00 +9.056610000000E-01 1.000000000000E+00 +S 1 1.00 +2.556110000000E-01 1.000000000000E+00 +S 1 1.00 +8.450000000000E-02 1.000000000000E+00 +P 3 1.00 +4.211750000000E+01 3.651140000000E-02 +9.628370000000E+00 2.371530000000E-01 +2.853320000000E+00 8.197020000000E-01 +P 1 1.00 +9.056610000000E-01 1.000000000000E+00 +P 1 1.00 +2.556110000000E-01 1.000000000000E+00 +P 1 1.00 +8.450000000000E-02 1.000000000000E+00 +D 1 1.00 +2.584000000000E+00 1.000000000000E+00 +D 1 1.00 +6.460000000000E-01 1.000000000000E+00 +F 1 1.00 +1.400000000000E+00 1.000000000000E+00 +**** +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5420538864 -0.5650634325 0.1860779076 + 2 H 2.1063415989 1.1854296283 -0.6624066411 + 3 C 1.3351839103 0.5600877923 -0.1449826506 + 4 H 0.0586313732 0.9641757821 0.0216122280 + 5 C -1.2914247303 0.6190677302 0.1718390065 + 6 O -1.3419830087 -0.6920463452 -0.2483244028 + 7 H -1.4784199457 0.7795723726 1.2417254719 + 8 H -1.8723954146 1.2668827855 -0.4872926252 + 9 H -0.6772797137 -1.2141154818 0.2231953931 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.1332296544 hartrees + There are 17 alpha and 16 beta electrons + Requested basis set is non-standard + There are 78 shells and 186 basis functions + +Total QAlloc Memory Limit 2000 MB +Mega-Array Size 61 MB +MEM_STATIC part 62 MB + A cutoff of 1.0D-12 yielded 2969 shell pairs + There are 17065 function pairs ( 21036 Cartesian) + Smallest overlap matrix eigenvalue = 3.70E-04 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000031 hartrees + Guess MOs from core Hamiltonian diagonalization + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -181.5170792754 1.41E-01 + 2 -171.6472220209 6.37E-02 + 3 -203.5501083359 6.87E-02 + 4 -220.5691472430 3.77E-02 + 5 -225.4784398174 2.56E-02 + 6 -227.2043922892 2.19E-02 + 7 -229.2263446795 8.01E-03 Done DIIS. Switching to GDM + 8 -229.4037166933 6.22E-02 Descent step + 9 -229.4410519114 6.51E-02 Normal BFGS step + 10 -229.4602793316 2.19E-02 Normal BFGS step + 11 -229.4614217158 1.76E-02 Normal BFGS step + 12 -229.4624073454 9.01E-03 Normal BFGS step + 13 -229.4627363261 3.83E-03 Normal BFGS step + 14 -229.4628654846 1.89E-03 Normal BFGS step + 15 -229.4628986295 7.10E-04 Normal BFGS step + 16 -229.4629074635 3.32E-04 Normal BFGS step + 17 -229.4629086609 1.39E-04 Normal BFGS step + 18 -229.4629088581 4.95E-05 Normal BFGS step + 19 -229.4629088938 2.23E-05 Normal BFGS step + 20 -229.4629088978 6.03E-06 Normal BFGS step + 21 -229.4629088982 2.34E-06 Normal BFGS step + 22 -229.4629088982 1.14E-06 Normal BFGS step + 23 -229.4629088982 4.66E-07 Normal BFGS step + 24 -229.4629088982 1.45E-07 Normal BFGS step + 25 -229.4629088982 1.15E-07 Normal BFGS step + 26 -229.4629088983 2.00E-08 Normal BFGS step + 27 -229.4629088983 6.95E-09 Convergence criterion met + --------------------------------------- + = 0.7591 + SCF time: CPU 191.58 s wall 195.45 s + SCF energy in the final basis set = -229.4629088983 + Total energy in the final basis set = -229.4629088983 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.607 -19.586 -10.608 -10.557 -1.205 -1.162 -0.783 -0.711 + -0.629 -0.586 -0.560 -0.534 -0.506 -0.484 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.025 -0.021 -0.007 -0.001 0.013 0.030 0.039 0.055 + 0.062 0.083 0.099 0.103 0.126 0.130 0.167 0.173 + 0.185 0.199 0.211 0.227 0.242 0.249 0.270 0.287 + 0.289 0.296 0.324 0.360 0.386 0.423 0.432 0.506 + 0.521 0.530 0.555 0.557 0.584 0.596 0.608 0.627 + 0.638 0.659 0.720 0.738 0.784 0.790 0.817 0.898 + 0.927 0.934 0.966 1.009 1.031 1.032 1.048 1.070 + 1.083 1.115 1.131 1.148 1.173 1.200 1.245 1.273 + 1.286 1.320 1.362 1.412 1.418 1.437 1.473 1.490 + 1.554 1.590 1.616 1.726 1.816 1.939 1.978 2.017 + 2.071 2.210 2.240 2.272 2.398 2.426 2.450 2.509 + 2.667 2.743 2.776 2.829 2.870 2.910 2.963 3.001 + 3.019 3.079 3.090 3.119 3.138 3.169 3.203 3.234 + 3.275 3.306 3.338 3.353 3.429 3.459 3.496 3.521 + 3.555 3.619 3.674 3.729 3.762 3.779 3.804 3.872 + 3.978 3.999 4.027 4.072 4.087 4.095 4.182 4.214 + 4.252 4.336 4.378 4.870 4.929 4.977 5.011 5.080 + 5.086 5.130 5.144 5.198 5.239 5.291 5.355 5.369 + 5.439 5.482 5.515 5.712 5.770 5.899 6.196 6.377 + 6.494 6.765 6.815 6.893 6.969 7.080 7.094 7.120 + 7.153 7.294 7.425 7.503 7.553 24.133 24.296 49.748 + 49.869 + + Beta MOs + -- Occupied -- +-19.604 -19.583 -10.598 -10.545 -1.197 -1.155 -0.769 -0.694 + -0.615 -0.572 -0.550 -0.528 -0.499 -0.461 -0.410 -0.351 + -- Virtual -- + -0.049 -0.029 -0.019 -0.010 -0.005 0.011 0.023 0.035 + 0.051 0.062 0.078 0.094 0.101 0.123 0.127 0.167 + 0.174 0.188 0.201 0.214 0.229 0.241 0.250 0.274 + 0.288 0.297 0.301 0.327 0.361 0.390 0.428 0.437 + 0.514 0.524 0.535 0.561 0.563 0.593 0.605 0.614 + 0.633 0.644 0.679 0.726 0.746 0.791 0.794 0.826 + 0.904 0.932 0.939 0.971 1.012 1.034 1.036 1.053 + 1.076 1.084 1.119 1.139 1.150 1.178 1.204 1.254 + 1.277 1.296 1.330 1.370 1.421 1.429 1.446 1.481 + 1.504 1.557 1.593 1.648 1.731 1.822 1.941 1.985 + 2.023 2.075 2.207 2.250 2.273 2.411 2.432 2.459 + 2.527 2.688 2.761 2.788 2.859 2.901 2.918 2.983 + 3.024 3.032 3.091 3.133 3.151 3.175 3.182 3.239 + 3.250 3.308 3.345 3.361 3.388 3.476 3.495 3.533 + 3.537 3.596 3.655 3.703 3.742 3.790 3.804 3.820 + 3.893 3.983 3.995 4.037 4.082 4.087 4.104 4.185 + 4.248 4.267 4.354 4.401 4.934 4.940 5.003 5.014 + 5.079 5.100 5.140 5.154 5.211 5.259 5.296 5.349 + 5.364 5.449 5.492 5.529 5.701 5.774 5.893 6.190 + 6.388 6.494 6.766 6.813 6.889 6.968 7.075 7.092 + 7.120 7.153 7.295 7.418 7.496 7.544 24.140 24.301 + 49.751 49.874 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.233148 0.065803 + 2 H 0.155475 0.094123 + 3 C -0.033697 0.314903 + 4 H 0.150032 -0.053731 + 5 C -0.417508 0.542048 + 6 O -0.283510 0.049143 + 7 H 0.186575 0.001451 + 8 H 0.181919 -0.012694 + 9 H 0.293862 -0.001048 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4426 Y 2.2067 Z 0.3985 + Tot 2.2857 + Quadrupole Moments (Debye-Ang) + XX -27.6679 XY 1.0818 YY -23.9623 + XZ -2.2805 YZ -1.3244 ZZ -24.8086 + Octopole Moments (Debye-Ang^2) + XXX 4.2167 XXY 9.2762 XYY 0.1632 + YYY -6.9926 XXZ -1.4643 XYZ 1.2096 + YYZ 0.2708 XZZ 0.3979 YZZ -0.6728 + ZZZ 0.8064 + Hexadecapole Moments (Debye-Ang^3) + XXXX -331.9322 XXXY 3.6288 XXYY -70.3333 + XYYY 2.1348 YYYY -95.3199 XXXZ -0.5944 + XXYZ -3.6536 XYYZ -0.4568 YYYZ -2.2858 + XXZZ -58.3571 XYZZ -0.6414 YYZZ -22.8391 + XZZZ 0.2975 YZZZ -0.4726 ZZZZ -38.6438 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.0960184 -2.4021970 -0.4207979 0.3794059 1.6382819 6.4667893 + 2 11.5652385 -2.0692342 -9.1700571 -1.2732493 -4.0524948 5.4075348 + 3 -3.5295369 1.5748261 2.0758763 -0.3750080 -0.6239567 4.0294746 + 7 8 9 + 1 0.7932509 1.9477449 -2.3064595 + 2 -0.9378295 -2.4842152 3.0143068 + 3 -3.4736097 2.0170188 -1.6950845 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002745 0.0001522 0.0015030 -0.0033598 0.0024795 0.0000596 + 2 0.0010868 -0.0003926 -0.0003511 -0.0010711 0.0013484 -0.0007189 + 3 -0.0000850 -0.0003721 -0.0005986 0.0017225 -0.0006158 -0.0000312 + 7 8 9 + 1 -0.0005204 0.0000809 -0.0001205 + 2 -0.0002144 0.0003275 -0.0000146 + 3 -0.0000349 -0.0000056 0.0000206 + Max gradient component = 3.360E-03 + RMS gradient = 1.037E-03 + Gradient time: CPU 11.11 s wall 11.89 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5420538864 -0.5650634325 0.1860779076 + 2 H 2.1063415989 1.1854296283 -0.6624066411 + 3 C 1.3351839103 0.5600877923 -0.1449826506 + 4 H 0.0586313732 0.9641757821 0.0216122280 + 5 C -1.2914247303 0.6190677302 0.1718390065 + 6 O -1.3419830087 -0.6920463452 -0.2483244028 + 7 H -1.4784199457 0.7795723726 1.2417254719 + 8 H -1.8723954146 1.2668827855 -0.4872926252 + 9 H -0.6772797137 -1.2141154818 0.2231953931 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462908898 + + + Attempting to Generate Delocalized Internal Coordinates + GETINT wrote B to file, NVib is 21 + calling HSSCONV + HCONV 3*NATOMS: 27 + wrote HINT to file + writing hessian + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002000 0.002000 0.003268 0.018593 0.090851 0.091307 + 0.112200 0.138578 0.143164 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.163333 0.316062 0.339153 0.346255 + 0.495213 0.538204 1.095053 +**WARNING** Hessian does not have the Desired Local Structure + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00216826 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00025823 + Calculated Step too Large. Step scaled by 0.083300 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.001679 0.000300 NO + Displacement 0.224334 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.657621 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5911333418 -0.4652154982 0.4115735852 + 2 H 2.0686297887 1.0899218007 -0.7955252367 + 3 C 1.3362342399 0.5630678100 -0.1326018154 + 4 H 0.0560284643 0.9649804944 0.0059542290 + 5 C -1.2912534758 0.6169696415 0.1788634834 + 6 O -1.3619216323 -0.6683263467 -0.3120151058 + 7 H -1.4436493904 0.7182218348 1.2614082056 + 8 H -1.8890032607 1.3026609077 -0.4245646189 + 9 H -0.6854901196 -1.2182898126 0.1083509609 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 115.5320683547 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000029 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2968 shell pairs + There are 17038 function pairs ( 21000 Cartesian) + Smallest overlap matrix eigenvalue = 3.48E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.914514396689 + Relative error = -0.2590472828 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.3963211648 5.51E-03 Done DIIS. Switching to GDM + 2 -229.4570073808 2.54E-02 Normal BFGS step + 3 -229.4588318242 3.26E-02 Normal BFGS step + 4 -229.4618553691 7.29E-03 Normal BFGS step + 5 -229.4619583039 4.33E-03 Normal BFGS step + 6 -229.4621580054 5.64E-04 Normal BFGS step + 7 -229.4621605707 4.62E-04 Normal BFGS step + 8 -229.4621627235 1.70E-04 Normal BFGS step + 9 -229.4621628559 9.50E-05 Normal BFGS step + 10 -229.4621629323 5.36E-05 Normal BFGS step + 11 -229.4621629569 2.80E-05 Normal BFGS step + 12 -229.4621629650 1.19E-05 Normal BFGS step + 13 -229.4621629663 6.26E-06 Normal BFGS step + 14 -229.4621629666 1.53E-06 Normal BFGS step + 15 -229.4621629666 7.28E-07 Normal BFGS step + 16 -229.4621629666 2.48E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.075545730255811E-008 + 17 -229.4621629666 5.81E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.075545730255811E-008 + 18 -229.4621629666 1.83E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.075545730255811E-008 + 19 -229.4621629666 1.64E-08 Normal BFGS step + 20 -229.4621629666 9.65E-09 Convergence criterion met + --------------------------------------- + = 0.7590 + SCF time: CPU 146.43 s wall 148.36 s + SCF energy in the final basis set = -229.4621629666 + Total energy in the final basis set = -229.4621629666 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.607 -19.588 -10.609 -10.558 -1.204 -1.164 -0.784 -0.712 + -0.629 -0.586 -0.560 -0.536 -0.508 -0.487 -0.422 -0.381 + -0.245 + -- Virtual -- + -0.025 -0.021 -0.007 -0.002 0.012 0.031 0.038 0.053 + 0.066 0.084 0.099 0.106 0.125 0.131 0.161 0.166 + 0.182 0.198 0.216 0.227 0.244 0.258 0.261 0.282 + 0.289 0.290 0.322 0.359 0.385 0.424 0.431 0.505 + 0.519 0.528 0.553 0.561 0.583 0.597 0.604 0.624 + 0.636 0.660 0.704 0.751 0.789 0.798 0.818 0.873 + 0.924 0.943 0.975 1.005 1.026 1.035 1.044 1.079 + 1.093 1.113 1.120 1.140 1.174 1.191 1.237 1.271 + 1.290 1.312 1.362 1.413 1.420 1.430 1.480 1.488 + 1.559 1.580 1.609 1.739 1.829 1.914 1.970 2.010 + 2.066 2.210 2.232 2.261 2.395 2.421 2.451 2.506 + 2.666 2.751 2.777 2.834 2.877 2.911 2.950 2.997 + 3.013 3.075 3.094 3.107 3.137 3.176 3.204 3.223 + 3.260 3.306 3.341 3.356 3.426 3.461 3.494 3.530 + 3.548 3.618 3.669 3.725 3.754 3.771 3.803 3.872 + 3.980 3.997 4.023 4.069 4.087 4.099 4.179 4.214 + 4.252 4.334 4.362 4.866 4.930 4.976 5.009 5.080 + 5.094 5.124 5.149 5.192 5.232 5.291 5.355 5.365 + 5.437 5.481 5.512 5.711 5.769 5.897 6.196 6.375 + 6.493 6.767 6.811 6.888 6.949 7.066 7.099 7.132 + 7.151 7.286 7.422 7.500 7.550 24.133 24.293 49.748 + 49.869 + + Beta MOs + -- Occupied -- +-19.604 -19.585 -10.599 -10.546 -1.197 -1.157 -0.769 -0.695 + -0.616 -0.571 -0.550 -0.529 -0.501 -0.466 -0.411 -0.350 + -- Virtual -- + -0.051 -0.029 -0.019 -0.010 -0.006 0.010 0.024 0.034 + 0.049 0.066 0.079 0.093 0.104 0.122 0.128 0.160 + 0.167 0.186 0.200 0.218 0.228 0.243 0.257 0.267 + 0.286 0.287 0.302 0.327 0.361 0.389 0.428 0.435 + 0.512 0.521 0.536 0.560 0.566 0.593 0.605 0.607 + 0.630 0.644 0.680 0.710 0.759 0.794 0.804 0.823 + 0.878 0.929 0.949 0.982 1.008 1.028 1.038 1.047 + 1.083 1.097 1.118 1.129 1.142 1.179 1.196 1.247 + 1.273 1.302 1.321 1.370 1.418 1.432 1.441 1.490 + 1.501 1.562 1.584 1.640 1.745 1.835 1.919 1.974 + 2.016 2.071 2.209 2.238 2.265 2.407 2.432 2.456 + 2.525 2.684 2.764 2.798 2.864 2.907 2.924 2.976 + 3.020 3.024 3.092 3.118 3.149 3.176 3.189 3.238 + 3.245 3.292 3.350 3.362 3.391 3.475 3.499 3.533 + 3.541 3.591 3.658 3.703 3.735 3.774 3.805 3.819 + 3.896 3.986 3.994 4.032 4.079 4.091 4.105 4.183 + 4.248 4.266 4.353 4.385 4.931 4.940 5.001 5.012 + 5.088 5.097 5.134 5.159 5.205 5.254 5.296 5.350 + 5.359 5.446 5.490 5.527 5.701 5.773 5.891 6.190 + 6.386 6.494 6.769 6.808 6.884 6.948 7.063 7.097 + 7.131 7.151 7.287 7.416 7.494 7.541 24.139 24.298 + 49.751 49.874 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.228804 0.064291 + 2 H 0.148984 0.092245 + 3 C -0.039405 0.317754 + 4 H 0.165998 -0.055528 + 5 C -0.425904 0.550795 + 6 O -0.283465 0.044038 + 7 H 0.192036 0.000557 + 8 H 0.181901 -0.014281 + 9 H 0.288660 0.000129 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3750 Y 1.9803 Z 0.0047 + Tot 2.0155 + Quadrupole Moments (Debye-Ang) + XX -28.0188 XY 0.8468 YY -23.5917 + XZ -3.1608 YZ -0.9188 ZZ -25.2991 + Octopole Moments (Debye-Ang^2) + XXX 3.0734 XXY 8.4106 XYY -0.0134 + YYY -9.0789 XXZ -3.2530 XYZ 1.5900 + YYZ -0.9236 XZZ 0.2434 YZZ -0.9135 + ZZZ -1.7961 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.8192 XXXY 1.0769 XXYY -69.7876 + XYYY 0.1175 YYYY -89.2324 XXXZ -10.6138 + XXYZ -3.0644 XYYZ -2.7146 YYYZ -0.9977 + XXZZ -61.2005 XYZZ -0.7296 YYZZ -23.2468 + XZZZ -7.4629 YZZZ 0.2682 ZZZZ -45.4678 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.3171391 -2.3087380 -0.1042056 0.3922383 1.6028559 6.4000044 + 2 10.4519337 -1.7712244 -8.4518616 -1.2513413 -3.9026573 5.1752562 + 3 -5.9390837 2.0372970 3.5887016 -0.2915398 -0.6230806 4.2939145 + 7 8 9 + 1 0.6837372 1.9981883 -2.3469415 + 2 -0.7506950 -2.6041225 3.1047124 + 3 -3.5403954 1.8298903 -1.3557039 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001504 0.0003341 0.0013555 -0.0034501 0.0025735 -0.0012875 + 2 0.0010870 -0.0008002 -0.0001507 -0.0011175 -0.0000079 0.0007578 + 3 0.0012920 -0.0004266 -0.0018405 0.0022307 -0.0010466 0.0006396 + 7 8 9 + 1 -0.0008015 -0.0000074 0.0011329 + 2 -0.0000573 0.0004357 -0.0001470 + 3 0.0001468 0.0001340 -0.0011294 + Max gradient component = 3.450E-03 + RMS gradient = 1.232E-03 + Gradient time: CPU 11.13 s wall 11.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.000027 Powell + 0.999973 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5911333418 -0.4652154982 0.4115735852 + 2 H 2.0686297887 1.0899218007 -0.7955252367 + 3 C 1.3362342399 0.5630678100 -0.1326018154 + 4 H 0.0560284643 0.9649804944 0.0059542290 + 5 C -1.2912534758 0.6169696415 0.1788634834 + 6 O -1.3619216323 -0.6683263467 -0.3120151058 + 7 H -1.4436493904 0.7182218348 1.2614082056 + 8 H -1.8890032607 1.3026609077 -0.4245646189 + 9 H -0.6854901196 -1.2182898126 0.1083509609 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462162967 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.592163 Powell + 0.407837 Murtagh-Sargent + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.001085 0.002059 0.011238 0.022997 0.090917 0.091451 + 0.112203 0.139553 0.143165 0.160000 0.160696 0.163582 + 0.316063 0.339182 0.346257 0.495771 0.538310 1.095293 +**WARNING** Hessian does not have the Desired Local Structure + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00127144 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00133223 + Calculated Step too Large. Step scaled by 0.113721 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.003673 0.000300 NO + Displacement 0.165655 0.001200 NO + Energy change 0.000746 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.308560 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5518554718 -0.4528499087 0.4320660060 + 2 H 2.0248725918 1.0113774576 -0.8606111737 + 3 C 1.3518402517 0.6133810839 -0.0593635740 + 4 H 0.0591481585 0.9883735411 0.0127832503 + 5 C -1.2835627420 0.6165160825 0.1779267499 + 6 O -1.3354168145 -0.6607545892 -0.3364133485 + 7 H -1.4372365516 0.6934741798 1.2621734598 + 8 H -1.8907071183 1.3055684946 -0.4120478905 + 9 H -0.6600852914 -1.2110955101 0.0849302078 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 115.9566080051 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000029 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2971 shell pairs + There are 17081 function pairs ( 21061 Cartesian) + Smallest overlap matrix eigenvalue = 3.49E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.977290160622 + Relative error = -0.0688176951 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4452121196 2.16E-03 Done DIIS. Switching to GDM + 2 -229.4589032152 1.34E-02 Normal BFGS step + 3 -229.4597504925 1.55E-02 Normal BFGS step + 4 -229.4603258452 5.92E-03 Normal BFGS step + 5 -229.4605021026 3.80E-03 Normal BFGS step + 6 -229.4605900203 1.05E-03 Normal BFGS step + 7 -229.4606023178 1.08E-03 Normal BFGS step + 8 -229.4606061712 2.01E-04 Normal BFGS step + 9 -229.4606066828 1.06E-04 Normal BFGS step + 10 -229.4606068438 5.21E-05 Normal BFGS step + 11 -229.4606068859 1.92E-05 Normal BFGS step + 12 -229.4606068893 5.96E-06 Normal BFGS step + 13 -229.4606068898 2.39E-06 Normal BFGS step + 14 -229.4606068898 1.20E-06 Normal BFGS step + 15 -229.4606068898 4.87E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.445524210746951E-009 + 16 -229.4606068898 1.12E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.445524210746951E-009 + 17 -229.4606068898 3.85E-08 Normal BFGS step + 18 -229.4606068898 2.12E-08 Normal BFGS step + 19 -229.4606068898 7.22E-09 Convergence criterion met + --------------------------------------- + = 0.7646 + SCF time: CPU 142.37 s wall 145.30 s + SCF energy in the final basis set = -229.4606068898 + Total energy in the final basis set = -229.4606068898 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.606 -19.589 -10.607 -10.563 -1.204 -1.165 -0.786 -0.711 + -0.630 -0.586 -0.561 -0.538 -0.511 -0.484 -0.423 -0.380 + -0.248 + -- Virtual -- + -0.026 -0.021 -0.006 -0.003 0.012 0.031 0.039 0.053 + 0.063 0.086 0.098 0.106 0.123 0.133 0.162 0.167 + 0.180 0.197 0.216 0.228 0.245 0.252 0.267 0.280 + 0.288 0.291 0.322 0.357 0.388 0.427 0.427 0.503 + 0.517 0.530 0.542 0.572 0.582 0.597 0.601 0.623 + 0.632 0.656 0.707 0.753 0.769 0.798 0.844 0.870 + 0.910 0.937 0.982 1.004 1.016 1.033 1.042 1.074 + 1.099 1.125 1.126 1.148 1.175 1.221 1.238 1.270 + 1.290 1.309 1.361 1.411 1.419 1.428 1.479 1.483 + 1.554 1.563 1.611 1.750 1.807 1.903 1.972 2.026 + 2.073 2.202 2.237 2.255 2.391 2.415 2.437 2.477 + 2.654 2.762 2.782 2.836 2.884 2.917 2.946 2.999 + 3.019 3.064 3.087 3.108 3.142 3.190 3.201 3.210 + 3.266 3.307 3.358 3.379 3.433 3.463 3.494 3.516 + 3.556 3.603 3.703 3.726 3.742 3.772 3.802 3.862 + 3.980 4.008 4.033 4.072 4.082 4.112 4.181 4.209 + 4.249 4.306 4.359 4.874 4.929 4.977 5.033 5.067 + 5.098 5.122 5.151 5.187 5.229 5.292 5.354 5.387 + 5.438 5.480 5.513 5.673 5.763 5.894 6.204 6.353 + 6.490 6.777 6.801 6.886 6.951 7.073 7.102 7.133 + 7.153 7.272 7.421 7.498 7.549 24.126 24.297 49.748 + 49.863 + + Beta MOs + -- Occupied -- +-19.602 -19.587 -10.597 -10.552 -1.196 -1.158 -0.772 -0.694 + -0.618 -0.570 -0.551 -0.532 -0.496 -0.467 -0.413 -0.349 + -- Virtual -- + -0.055 -0.029 -0.019 -0.010 -0.006 0.010 0.024 0.035 + 0.048 0.063 0.081 0.092 0.104 0.120 0.128 0.161 + 0.167 0.183 0.200 0.217 0.230 0.244 0.253 0.267 + 0.285 0.288 0.300 0.326 0.358 0.390 0.430 0.431 + 0.508 0.520 0.540 0.546 0.582 0.587 0.602 0.607 + 0.629 0.638 0.676 0.713 0.764 0.776 0.802 0.851 + 0.874 0.916 0.942 0.987 1.008 1.019 1.036 1.047 + 1.079 1.104 1.130 1.131 1.152 1.179 1.226 1.247 + 1.271 1.300 1.319 1.367 1.417 1.431 1.439 1.488 + 1.496 1.557 1.568 1.640 1.755 1.814 1.906 1.980 + 2.030 2.077 2.201 2.243 2.260 2.401 2.422 2.444 + 2.499 2.672 2.766 2.816 2.865 2.909 2.938 2.962 + 3.020 3.022 3.080 3.122 3.146 3.180 3.201 3.220 + 3.249 3.302 3.350 3.377 3.402 3.480 3.504 3.530 + 3.542 3.585 3.642 3.728 3.733 3.764 3.804 3.817 + 3.885 3.976 4.011 4.040 4.077 4.090 4.113 4.185 + 4.236 4.260 4.326 4.378 4.917 4.944 5.003 5.041 + 5.077 5.098 5.129 5.159 5.198 5.243 5.295 5.342 + 5.391 5.446 5.488 5.525 5.660 5.766 5.888 6.198 + 6.364 6.490 6.778 6.802 6.882 6.950 7.072 7.101 + 7.133 7.152 7.272 7.415 7.491 7.540 24.132 24.302 + 49.751 49.867 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223582 0.080609 + 2 H 0.147080 0.100148 + 3 C -0.048367 0.336880 + 4 H 0.160334 -0.059696 + 5 C -0.422024 0.510996 + 6 O -0.281341 0.044947 + 7 H 0.197060 -0.002252 + 8 H 0.181793 -0.011258 + 9 H 0.289046 -0.000375 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2369 Y 1.8954 Z 0.0062 + Tot 1.9102 + Quadrupole Moments (Debye-Ang) + XX -27.5418 XY 0.5882 YY -23.8193 + XZ -3.2284 YZ -0.9678 ZZ -25.3914 + Octopole Moments (Debye-Ang^2) + XXX 2.7886 XXY 7.7578 XYY -0.6195 + YYY -10.5530 XXZ -3.2663 XYZ 1.5084 + YYZ -1.3716 XZZ 0.0888 YZZ -1.1984 + ZZZ -2.7489 + Hexadecapole Moments (Debye-Ang^3) + XXXX -328.7981 XXXY -0.9180 XXYY -69.0589 + XYYY -1.9625 YYYY -90.8318 XXXZ -12.4527 + XXYZ -3.3084 XYYZ -3.3546 YYYZ -1.8764 + XXZZ -60.0327 XYZZ -1.0967 YYZZ -23.6578 + XZZZ -9.9228 YZZZ -0.6394 ZZZZ -46.8576 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.9119127 -2.1397701 -0.8360963 0.3070770 1.8710752 6.2860737 + 2 10.6934905 -1.3517475 -9.2280949 -1.1329841 -3.9584082 5.1550192 + 3 -5.4763865 2.4256771 2.4472568 0.0069617 -0.8226132 4.5465161 + 7 8 9 + 1 0.7543413 2.0143762 -2.3451643 + 2 -0.6529710 -2.6354095 3.1111055 + 3 -3.5707916 1.7852115 -1.3418320 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0017058 -0.0008827 0.0029726 0.0047902 -0.0049391 0.0008174 + 2 0.0025457 -0.0051773 0.0076163 -0.0065683 0.0014345 0.0000270 + 3 -0.0043478 -0.0023669 0.0097274 -0.0057699 0.0038549 -0.0001139 + 7 8 9 + 1 -0.0016417 0.0000239 0.0005653 + 2 -0.0005226 0.0006173 0.0000274 + 3 0.0001374 0.0002358 -0.0013571 + Max gradient component = 9.727E-03 + RMS gradient = 3.701E-03 + Gradient time: CPU 11.22 s wall 11.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.264287 Powell + 0.735713 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5518554718 -0.4528499087 0.4320660060 + 2 H 2.0248725918 1.0113774576 -0.8606111737 + 3 C 1.3518402517 0.6133810839 -0.0593635740 + 4 H 0.0591481585 0.9883735411 0.0127832503 + 5 C -1.2835627420 0.6165160825 0.1779267499 + 6 O -1.3354168145 -0.6607545892 -0.3364133485 + 7 H -1.4372365516 0.6934741798 1.2621734598 + 8 H -1.8907071183 1.3055684946 -0.4120478905 + 9 H -0.6600852914 -1.2110955101 0.0849302078 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.460606890 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.571028 Powell + 0.428972 Murtagh-Sargent + + 19 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.001888 0.006194 0.021778 0.042952 0.090943 0.092072 + 0.112309 0.139598 0.149639 0.160000 0.160375 0.162906 + 0.172867 0.316181 0.339184 0.346258 0.495882 0.538366 + 1.097837 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00008903 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00386539 + Calculated Step too Large. Step scaled by 0.638358 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.008317 0.000300 NO + Displacement 0.146957 0.001200 NO + Energy change 0.001556 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.421313 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5527161034 -0.4964074912 0.3540589756 + 2 H 2.0883563882 1.1125013599 -0.7504276878 + 3 C 1.3402869046 0.5806267129 -0.1091572489 + 4 H 0.0535964354 0.9718956231 -0.0342201755 + 5 C -1.2874861212 0.6152551103 0.1714159997 + 6 O -1.3632927259 -0.6786372487 -0.2952497619 + 7 H -1.4119515470 0.7312463895 1.2558287218 + 8 H -1.9036024873 1.2886859561 -0.4269490093 + 9 H -0.6879149944 -1.2211755805 0.1361438737 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 115.8286065024 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2969 shell pairs + There are 17077 function pairs ( 21057 Cartesian) + Smallest overlap matrix eigenvalue = 3.60E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.987560614502 + Relative error = -0.0376951076 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4569178920 1.26E-03 Done DIIS. Switching to GDM + 2 -229.4611589797 1.24E-02 Normal BFGS step + 3 -229.4617791101 1.01E-02 Normal BFGS step + 4 -229.4621285682 4.74E-03 Normal BFGS step + 5 -229.4623017319 2.54E-03 Normal BFGS step + 6 -229.4623484954 1.27E-03 Normal BFGS step + 7 -229.4623602517 4.92E-04 Normal BFGS step + 8 -229.4623615230 2.39E-04 Normal BFGS step + 9 -229.4623617651 1.22E-04 Normal BFGS step + 10 -229.4623618491 2.52E-05 Normal BFGS step + 11 -229.4623618622 1.14E-05 Normal BFGS step + 12 -229.4623618637 3.95E-06 Normal BFGS step + 13 -229.4623618639 2.17E-06 Normal BFGS step + 14 -229.4623618640 6.66E-07 Normal BFGS step + 15 -229.4623618640 3.44E-07 Normal BFGS step + 16 -229.4623618640 1.47E-07 Normal BFGS step + 17 -229.4623618641 7.04E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.995621389834113E-009 + 18 -229.4623618641 1.31E-08 Normal BFGS step + 19 -229.4623618641 8.96E-09 Convergence criterion met + --------------------------------------- + = 0.7602 + SCF time: CPU 137.26 s wall 140.71 s + SCF energy in the final basis set = -229.4623618641 + Total energy in the final basis set = -229.4623618641 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.606 -19.588 -10.608 -10.559 -1.204 -1.164 -0.784 -0.711 + -0.630 -0.586 -0.560 -0.536 -0.508 -0.485 -0.423 -0.381 + -0.244 + -- Virtual -- + -0.025 -0.021 -0.007 -0.002 0.012 0.030 0.039 0.054 + 0.064 0.084 0.099 0.106 0.125 0.132 0.163 0.169 + 0.183 0.198 0.216 0.227 0.243 0.253 0.261 0.284 + 0.288 0.291 0.324 0.357 0.385 0.429 0.430 0.506 + 0.520 0.529 0.551 0.565 0.582 0.597 0.601 0.624 + 0.637 0.659 0.713 0.750 0.782 0.795 0.819 0.878 + 0.922 0.936 0.970 1.006 1.025 1.034 1.042 1.076 + 1.092 1.116 1.128 1.143 1.175 1.204 1.240 1.271 + 1.288 1.311 1.360 1.411 1.421 1.430 1.479 1.488 + 1.555 1.581 1.618 1.737 1.820 1.916 1.974 2.015 + 2.072 2.205 2.240 2.264 2.398 2.423 2.447 2.497 + 2.667 2.756 2.769 2.832 2.879 2.913 2.949 3.003 + 3.018 3.075 3.088 3.111 3.136 3.187 3.206 3.217 + 3.268 3.306 3.343 3.361 3.429 3.453 3.498 3.520 + 3.551 3.615 3.683 3.725 3.756 3.772 3.805 3.877 + 3.968 4.001 4.023 4.073 4.083 4.097 4.183 4.216 + 4.252 4.335 4.367 4.867 4.930 4.978 5.017 5.076 + 5.092 5.124 5.147 5.190 5.233 5.293 5.356 5.371 + 5.439 5.482 5.514 5.704 5.768 5.897 6.195 6.372 + 6.493 6.769 6.812 6.887 6.954 7.074 7.099 7.127 + 7.153 7.286 7.422 7.499 7.551 24.132 24.294 49.749 + 49.867 + + Beta MOs + -- Occupied -- +-19.604 -19.585 -10.598 -10.547 -1.197 -1.156 -0.770 -0.695 + -0.617 -0.571 -0.550 -0.529 -0.499 -0.464 -0.412 -0.350 + -- Virtual -- + -0.050 -0.029 -0.019 -0.010 -0.006 0.010 0.024 0.035 + 0.050 0.064 0.079 0.093 0.104 0.122 0.128 0.162 + 0.170 0.187 0.200 0.218 0.229 0.243 0.253 0.266 + 0.286 0.289 0.301 0.328 0.359 0.389 0.433 0.435 + 0.512 0.522 0.536 0.557 0.570 0.592 0.604 0.606 + 0.630 0.644 0.680 0.720 0.759 0.788 0.801 0.826 + 0.883 0.928 0.941 0.976 1.009 1.028 1.037 1.046 + 1.080 1.095 1.121 1.136 1.146 1.179 1.208 1.250 + 1.274 1.299 1.321 1.368 1.419 1.432 1.440 1.489 + 1.501 1.558 1.585 1.649 1.742 1.827 1.919 1.980 + 2.020 2.077 2.203 2.248 2.266 2.409 2.435 2.453 + 2.517 2.687 2.767 2.793 2.861 2.915 2.918 2.975 + 3.023 3.028 3.090 3.124 3.147 3.177 3.198 3.231 + 3.248 3.300 3.356 3.359 3.394 3.477 3.491 3.534 + 3.542 3.588 3.652 3.712 3.737 3.778 3.804 3.821 + 3.901 3.975 3.999 4.033 4.083 4.090 4.103 4.186 + 4.250 4.266 4.355 4.391 4.932 4.941 5.006 5.021 + 5.087 5.094 5.134 5.157 5.204 5.253 5.297 5.347 + 5.372 5.448 5.489 5.529 5.694 5.772 5.891 6.190 + 6.383 6.493 6.770 6.810 6.884 6.954 7.071 7.097 + 7.127 7.153 7.288 7.415 7.493 7.542 24.138 24.299 + 49.752 49.871 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.233509 0.064458 + 2 H 0.149352 0.094273 + 3 C -0.033686 0.317801 + 4 H 0.158035 -0.054174 + 5 C -0.423543 0.543550 + 6 O -0.284300 0.048087 + 7 H 0.192463 -0.001027 + 8 H 0.183199 -0.012265 + 9 H 0.291989 -0.000701 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3907 Y 2.0487 Z 0.1217 + Tot 2.0892 + Quadrupole Moments (Debye-Ang) + XX -27.7917 XY 0.8664 YY -23.7346 + XZ -2.8645 YZ -1.0072 ZZ -25.1716 + Octopole Moments (Debye-Ang^2) + XXX 3.9593 XXY 8.6388 XYY 0.0076 + YYY -8.7502 XXZ -2.7960 XYZ 1.5157 + YYZ -0.7233 XZZ 0.4434 YZZ -0.8927 + ZZZ -1.3506 + Hexadecapole Moments (Debye-Ang^3) + XXXX -334.4234 XXXY 0.4691 XXYY -69.7834 + XYYY -0.3312 YYYY -91.8233 XXXZ -8.2519 + XXYZ -3.2464 XYYZ -2.3778 YYYZ -1.3386 + XXZZ -60.0827 XYZZ -0.9602 YYZZ -23.2213 + XZZZ -6.0215 YZZZ 0.0852 ZZZZ -42.9589 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.0647138 -2.3343907 -0.4603575 0.4454247 1.6212289 6.4829028 + 2 10.9423463 -1.7825655 -8.8953848 -1.2490162 -3.9985439 5.2627698 + 3 -5.0871928 1.9692047 2.7134032 -0.0428720 -0.6143124 4.2131070 + 7 8 9 + 1 0.6246112 2.0328061 -2.3475118 + 2 -0.7845147 -2.5742526 3.0791615 + 3 -3.5482406 1.8345022 -1.4375994 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000954 -0.0004783 0.0025077 -0.0030455 0.0020388 -0.0005156 + 2 0.0005021 -0.0016257 0.0023164 -0.0023214 0.0014053 -0.0002116 + 3 -0.0010563 -0.0018433 0.0048761 -0.0026371 0.0009973 0.0002135 + 7 8 9 + 1 -0.0010128 0.0002285 0.0003725 + 2 -0.0004852 0.0004728 -0.0000526 + 3 0.0000672 0.0002704 -0.0008879 + Max gradient component = 4.876E-03 + RMS gradient = 1.664E-03 + Gradient time: CPU 11.00 s wall 11.18 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.860306 Powell + 0.139694 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5527161034 -0.4964074912 0.3540589756 + 2 H 2.0883563882 1.1125013599 -0.7504276878 + 3 C 1.3402869046 0.5806267129 -0.1091572489 + 4 H 0.0535964354 0.9718956231 -0.0342201755 + 5 C -1.2874861212 0.6152551103 0.1714159997 + 6 O -1.3632927259 -0.6786372487 -0.2952497619 + 7 H -1.4119515470 0.7312463895 1.2558287218 + 8 H -1.9036024873 1.2886859561 -0.4269490093 + 9 H -0.6879149944 -1.2211755805 0.1361438737 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462361864 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.999989 Powell + 0.000011 Murtagh-Sargent + + 20 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.000157 0.002972 0.020551 0.042236 0.090952 0.092009 + 0.112298 0.139630 0.150380 0.159982 0.160069 0.160432 + 0.162748 0.175493 0.316192 0.339184 0.346259 0.495879 + 0.538365 1.097883 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00126504 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00224577 + Calculated Step too Large. Step scaled by 0.270489 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.003051 0.000300 NO + Displacement 0.261634 0.001200 NO + Energy change -0.001755 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.207524 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5433684682 -0.4882826950 0.3653624779 + 2 H 2.1179067134 1.1351559786 -0.7034736009 + 3 C 1.3365003941 0.5761632243 -0.1286377842 + 4 H 0.0515569307 0.9630904669 -0.0933115791 + 5 C -1.2883636052 0.6119064395 0.1663555230 + 6 O -1.3839804011 -0.6843014033 -0.2888350658 + 7 H -1.3631392385 0.7330160140 1.2546594794 + 8 H -1.9269343906 1.2848937362 -0.4086246261 + 9 H -0.7062069152 -1.2276509297 0.1379488631 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 115.7636726051 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2967 shell pairs + There are 17029 function pairs ( 20988 Cartesian) + Smallest overlap matrix eigenvalue = 3.65E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4606756202 9.34E-04 Done DIIS. Switching to GDM + 2 -229.4622276187 6.78E-03 Normal BFGS step + 3 -229.4624341561 5.28E-03 Normal BFGS step + 4 -229.4625545787 1.85E-03 Normal BFGS step + 5 -229.4625760884 1.60E-03 Normal BFGS step + 6 -229.4625914673 6.53E-04 Normal BFGS step + 7 -229.4625935340 5.41E-04 Normal BFGS step + 8 -229.4625948511 1.89E-04 Normal BFGS step + 9 -229.4625950360 7.27E-05 Normal BFGS step + 10 -229.4625950978 3.65E-05 Normal BFGS step + 11 -229.4625951064 8.67E-06 Normal BFGS step + 12 -229.4625951077 8.89E-06 Normal BFGS step + 13 -229.4625951080 2.61E-06 Normal BFGS step + 14 -229.4625951080 7.31E-07 Normal BFGS step + 15 -229.4625951080 3.05E-07 Normal BFGS step + 16 -229.4625951081 1.44E-07 Normal BFGS step + 17 -229.4625951081 5.16E-08 Normal BFGS step + 18 -229.4625951081 1.66E-08 Normal BFGS step + 19 -229.4625951081 7.89E-09 Convergence criterion met + --------------------------------------- + = 0.7590 + SCF time: CPU 138.51 s wall 141.14 s + SCF energy in the final basis set = -229.4625951081 + Total energy in the final basis set = -229.4625951081 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.606 -19.588 -10.607 -10.558 -1.203 -1.164 -0.784 -0.711 + -0.630 -0.585 -0.559 -0.536 -0.506 -0.486 -0.424 -0.381 + -0.243 + -- Virtual -- + -0.025 -0.021 -0.007 -0.002 0.012 0.030 0.039 0.054 + 0.064 0.085 0.100 0.106 0.124 0.131 0.163 0.169 + 0.188 0.198 0.217 0.226 0.243 0.245 0.262 0.283 + 0.287 0.292 0.325 0.357 0.383 0.431 0.436 0.505 + 0.520 0.528 0.555 0.561 0.583 0.596 0.601 0.623 + 0.643 0.663 0.716 0.749 0.783 0.794 0.809 0.878 + 0.927 0.938 0.961 1.006 1.028 1.036 1.039 1.080 + 1.091 1.112 1.131 1.142 1.175 1.199 1.239 1.271 + 1.285 1.315 1.361 1.408 1.421 1.432 1.477 1.490 + 1.555 1.590 1.621 1.734 1.827 1.916 1.972 2.006 + 2.074 2.205 2.239 2.269 2.398 2.432 2.450 2.502 + 2.677 2.746 2.769 2.834 2.878 2.911 2.946 3.004 + 3.016 3.075 3.090 3.108 3.135 3.187 3.210 3.222 + 3.266 3.304 3.338 3.352 3.425 3.449 3.501 3.522 + 3.548 3.615 3.677 3.723 3.759 3.773 3.807 3.887 + 3.951 3.997 4.021 4.068 4.081 4.095 4.182 4.217 + 4.252 4.345 4.372 4.856 4.933 4.980 5.013 5.080 + 5.091 5.123 5.145 5.191 5.234 5.294 5.356 5.368 + 5.437 5.482 5.514 5.711 5.768 5.898 6.194 6.378 + 6.494 6.767 6.816 6.888 6.951 7.074 7.097 7.126 + 7.153 7.290 7.420 7.501 7.552 24.133 24.294 49.750 + 49.868 + + Beta MOs + -- Occupied -- +-19.603 -19.586 -10.598 -10.546 -1.197 -1.157 -0.769 -0.695 + -0.617 -0.571 -0.549 -0.529 -0.499 -0.463 -0.413 -0.350 + -- Virtual -- + -0.049 -0.029 -0.019 -0.010 -0.005 0.010 0.024 0.035 + 0.050 0.065 0.079 0.095 0.104 0.122 0.127 0.162 + 0.170 0.192 0.200 0.219 0.227 0.243 0.247 0.268 + 0.285 0.289 0.302 0.329 0.359 0.388 0.437 0.441 + 0.512 0.524 0.534 0.561 0.566 0.593 0.601 0.608 + 0.629 0.651 0.683 0.723 0.756 0.787 0.802 0.817 + 0.884 0.931 0.943 0.969 1.009 1.031 1.040 1.042 + 1.084 1.093 1.117 1.138 1.146 1.180 1.204 1.250 + 1.274 1.296 1.324 1.369 1.416 1.431 1.443 1.489 + 1.503 1.558 1.595 1.654 1.738 1.834 1.920 1.977 + 2.012 2.078 2.205 2.247 2.271 2.409 2.449 2.454 + 2.522 2.697 2.760 2.793 2.863 2.914 2.921 2.978 + 3.023 3.028 3.094 3.125 3.147 3.177 3.202 3.236 + 3.249 3.296 3.357 3.360 3.389 3.469 3.492 3.536 + 3.546 3.590 3.652 3.708 3.738 3.783 3.803 3.826 + 3.914 3.969 3.996 4.032 4.086 4.088 4.104 4.185 + 4.253 4.273 4.367 4.400 4.939 4.944 5.005 5.020 + 5.086 5.100 5.134 5.158 5.205 5.256 5.299 5.350 + 5.366 5.448 5.489 5.530 5.704 5.775 5.892 6.189 + 6.391 6.494 6.769 6.814 6.885 6.951 7.071 7.095 + 7.126 7.153 7.292 7.413 7.495 7.542 24.140 24.299 + 49.753 49.872 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.236623 0.056532 + 2 H 0.152459 0.090856 + 3 C -0.035833 0.306905 + 4 H 0.157438 -0.051625 + 5 C -0.425595 0.561336 + 6 O -0.282410 0.051004 + 7 H 0.193374 -0.001411 + 8 H 0.184132 -0.012638 + 9 H 0.293058 -0.000959 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4258 Y 2.0519 Z 0.1054 + Tot 2.0982 + Quadrupole Moments (Debye-Ang) + XX -27.8742 XY 0.8758 YY -23.6377 + XZ -2.8604 YZ -0.9271 ZZ -25.1995 + Octopole Moments (Debye-Ang^2) + XXX 4.6534 XXY 8.7476 XYY 0.2766 + YYY -8.6176 XXZ -2.9844 XYZ 1.6195 + YYZ -0.6060 XZZ 0.6482 YZZ -0.9150 + ZZZ -1.2228 + Hexadecapole Moments (Debye-Ang^3) + XXXX -336.1403 XXXY -0.6961 XXYY -69.6924 + XYYY -0.9543 YYYY -91.3199 XXXZ -8.4567 + XXYZ -3.1111 XYYZ -2.4161 YYYZ -0.9039 + XXZZ -60.6639 XYZZ -1.1907 YYZZ -23.2106 + XZZZ -6.0161 YZZZ 0.5075 ZZZZ -42.7431 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.9913740 -2.4260970 -0.4636375 0.5720013 1.5470625 6.5629352 + 2 10.8148764 -1.8651265 -8.6744047 -1.2587864 -4.0096537 5.2913516 + 3 -5.3875819 1.7974665 3.1022197 0.0747365 -0.4844062 4.1099323 + 7 8 9 + 1 0.4556307 2.0967656 -2.3532868 + 2 -0.8043192 -2.5744625 3.0805250 + 3 -3.5648708 1.7795120 -1.4270082 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002873 -0.0005080 0.0040203 -0.0066208 0.0049103 -0.0011077 + 2 0.0008826 -0.0007464 0.0003337 -0.0016305 0.0017341 -0.0006351 + 3 -0.0008512 -0.0018353 0.0047769 -0.0021685 0.0001114 0.0001617 + 7 8 9 + 1 -0.0009314 0.0001175 0.0004071 + 2 -0.0005605 0.0006603 -0.0000381 + 3 0.0001651 0.0003663 -0.0007264 + Max gradient component = 6.621E-03 + RMS gradient = 2.172E-03 + Gradient time: CPU 11.11 s wall 11.22 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.495912 Powell + 0.504088 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5433684682 -0.4882826950 0.3653624779 + 2 H 2.1179067134 1.1351559786 -0.7034736009 + 3 C 1.3365003941 0.5761632243 -0.1286377842 + 4 H 0.0515569307 0.9630904669 -0.0933115791 + 5 C -1.2883636052 0.6119064395 0.1663555230 + 6 O -1.3839804011 -0.6843014033 -0.2888350658 + 7 H -1.3631392385 0.7330160140 1.2546594794 + 8 H -1.9269343906 1.2848937362 -0.4086246261 + 9 H -0.7062069152 -1.2276509297 0.1379488631 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462595108 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.999439 Powell + 0.000561 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.000168 0.002382 0.020393 0.042027 0.090944 0.092022 + 0.112296 0.139630 0.150433 0.159977 0.160013 0.160066 + 0.160428 0.162725 0.175875 0.316193 0.339184 0.346259 + 0.495877 0.538365 1.097877 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00178849 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00248590 + Calculated Step too Large. Step scaled by 0.260760 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.002754 0.000300 NO + Displacement 0.269523 0.001200 NO + Energy change -0.000233 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.217929 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5429587839 -0.5189957142 0.3078076692 + 2 H 2.1038508813 1.1414226472 -0.7097333052 + 3 C 1.3378960587 0.5719530158 -0.1242484530 + 4 H 0.0543003321 0.9705642435 -0.0379734350 + 5 C -1.2889868629 0.6158073556 0.1694375459 + 6 O -1.3623682700 -0.6843390239 -0.2798464319 + 7 H -1.4135790251 0.7463249595 1.2522721651 + 8 H -1.9058242019 1.2807579681 -0.4379695902 + 9 H -0.6875397402 -1.2195046202 0.1616975224 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 115.9396022781 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2969 shell pairs + There are 17077 function pairs ( 21057 Cartesian) + Smallest overlap matrix eigenvalue = 3.66E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.990052482878 + Relative error = -0.0301439913 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4565419250 1.61E-03 Done DIIS. Switching to GDM + 2 -229.4623890486 4.64E-03 Normal BFGS step + 3 -229.4626298227 3.42E-03 Normal BFGS step + 4 -229.4626835850 2.15E-03 Normal BFGS step + 5 -229.4627062506 1.23E-03 Normal BFGS step + 6 -229.4627184222 8.59E-04 Normal BFGS step + 7 -229.4627226480 3.01E-04 Normal BFGS step + 8 -229.4627234785 1.15E-04 Normal BFGS step + 9 -229.4627235543 4.77E-05 Normal BFGS step + 10 -229.4627235859 2.28E-05 Normal BFGS step + 11 -229.4627235905 1.18E-05 Normal BFGS step + 12 -229.4627235916 6.65E-06 Normal BFGS step + 13 -229.4627235919 1.76E-06 Normal BFGS step + 14 -229.4627235919 9.75E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 5.677059898567816E-010 + 15 -229.4627235919 3.02E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 5.677059898567816E-010 + 16 -229.4627235919 8.54E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 5.677059898567816E-010 + 17 -229.4627235919 3.73E-08 Normal BFGS step + 18 -229.4627235919 1.29E-08 Normal BFGS step + 19 -229.4627235919 6.53E-09 Convergence criterion met + --------------------------------------- + = 0.7595 + SCF time: CPU 134.88 s wall 136.99 s + SCF energy in the final basis set = -229.4627235919 + Total energy in the final basis set = -229.4627235919 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.607 -19.587 -10.608 -10.558 -1.204 -1.163 -0.783 -0.711 + -0.630 -0.586 -0.560 -0.535 -0.507 -0.485 -0.423 -0.381 + -0.243 + -- Virtual -- + -0.025 -0.021 -0.007 -0.001 0.013 0.030 0.039 0.054 + 0.064 0.084 0.099 0.105 0.125 0.131 0.164 0.170 + 0.185 0.198 0.215 0.227 0.243 0.249 0.264 0.285 + 0.288 0.292 0.325 0.358 0.384 0.429 0.431 0.506 + 0.521 0.528 0.553 0.561 0.583 0.597 0.602 0.624 + 0.639 0.660 0.716 0.747 0.784 0.793 0.814 0.884 + 0.925 0.935 0.966 1.007 1.028 1.034 1.043 1.076 + 1.090 1.114 1.130 1.144 1.174 1.202 1.241 1.272 + 1.287 1.315 1.361 1.410 1.422 1.432 1.477 1.489 + 1.555 1.585 1.618 1.733 1.821 1.924 1.975 2.014 + 2.074 2.206 2.240 2.269 2.399 2.426 2.449 2.503 + 2.670 2.749 2.771 2.832 2.876 2.911 2.951 3.002 + 3.018 3.076 3.089 3.113 3.136 3.182 3.206 3.222 + 3.271 3.304 3.341 3.356 3.429 3.453 3.498 3.520 + 3.551 3.617 3.679 3.726 3.761 3.772 3.805 3.879 + 3.965 3.999 4.023 4.072 4.083 4.095 4.183 4.217 + 4.252 4.339 4.372 4.864 4.930 4.979 5.014 5.078 + 5.089 5.126 5.145 5.192 5.235 5.293 5.356 5.369 + 5.439 5.482 5.514 5.710 5.768 5.898 6.195 6.377 + 6.494 6.767 6.814 6.889 6.959 7.076 7.097 7.125 + 7.153 7.290 7.422 7.501 7.552 24.132 24.294 49.749 + 49.868 + + Beta MOs + -- Occupied -- +-19.604 -19.584 -10.598 -10.546 -1.197 -1.156 -0.769 -0.695 + -0.616 -0.571 -0.550 -0.529 -0.499 -0.463 -0.412 -0.350 + -- Virtual -- + -0.049 -0.029 -0.019 -0.010 -0.005 0.011 0.024 0.035 + 0.050 0.064 0.079 0.094 0.103 0.122 0.128 0.163 + 0.171 0.188 0.201 0.217 0.228 0.242 0.250 0.269 + 0.286 0.291 0.301 0.329 0.360 0.389 0.434 0.436 + 0.513 0.523 0.534 0.559 0.567 0.593 0.605 0.607 + 0.630 0.646 0.681 0.722 0.755 0.789 0.799 0.822 + 0.889 0.930 0.940 0.973 1.010 1.031 1.037 1.047 + 1.081 1.092 1.119 1.138 1.146 1.179 1.206 1.251 + 1.275 1.298 1.324 1.368 1.418 1.433 1.442 1.487 + 1.502 1.558 1.589 1.650 1.737 1.827 1.926 1.981 + 2.020 2.078 2.204 2.248 2.271 2.410 2.437 2.455 + 2.522 2.690 2.765 2.790 2.861 2.913 2.916 2.978 + 3.024 3.029 3.092 3.127 3.148 3.176 3.195 3.236 + 3.246 3.302 3.354 3.358 3.390 3.476 3.491 3.534 + 3.541 3.590 3.653 3.708 3.739 3.783 3.804 3.822 + 3.903 3.975 3.997 4.034 4.085 4.087 4.102 4.186 + 4.252 4.268 4.359 4.396 4.934 4.941 5.005 5.019 + 5.084 5.097 5.136 5.156 5.206 5.256 5.297 5.349 + 5.367 5.449 5.490 5.529 5.700 5.773 5.892 6.190 + 6.388 6.494 6.768 6.812 6.885 6.958 7.073 7.095 + 7.125 7.153 7.292 7.415 7.494 7.543 24.139 24.299 + 49.752 49.872 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.234715 0.062227 + 2 H 0.151781 0.093212 + 3 C -0.033219 0.313985 + 4 H 0.155257 -0.053407 + 5 C -0.422404 0.548308 + 6 O -0.283788 0.049430 + 7 H 0.191051 -0.000444 + 8 H 0.183093 -0.012365 + 9 H 0.292945 -0.000944 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4300 Y 2.1065 Z 0.1997 + Tot 2.1592 + Quadrupole Moments (Debye-Ang) + XX -27.7509 XY 0.9371 YY -23.7923 + XZ -2.6796 YZ -1.0692 ZZ -25.0640 + Octopole Moments (Debye-Ang^2) + XXX 4.3265 XXY 8.9092 XYY 0.1505 + YYY -8.0970 XXZ -2.4641 XYZ 1.4632 + YYZ -0.4102 XZZ 0.5383 YZZ -0.8088 + ZZZ -0.6618 + Hexadecapole Moments (Debye-Ang^3) + XXXX -333.5906 XXXY 1.1932 XXYY -69.8900 + XYYY 0.3460 YYYY -92.8668 XXXZ -5.9763 + XXYZ -3.3164 XYYZ -1.8466 YYYZ -1.4289 + XXZZ -59.6066 XYZZ -0.8894 YYZZ -23.0891 + XZZZ -4.1440 YZZZ 0.1017 ZZZZ -41.3495 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.0285923 -2.3812249 -0.4885643 0.4651203 1.6067991 6.5208352 + 2 11.1296670 -1.9040872 -8.9213950 -1.2743144 -4.0257642 5.3209685 + 3 -4.7169087 1.8035921 2.6234519 -0.0961051 -0.5667133 4.1299449 + 7 8 9 + 1 0.6137656 2.0376129 -2.3457517 + 2 -0.8352196 -2.5447151 3.0548599 + 3 -3.5336554 1.8659160 -1.5095225 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004444 -0.0004501 0.0031890 -0.0042622 0.0030897 -0.0006099 + 2 0.0010458 -0.0007005 0.0002150 -0.0014483 0.0014580 -0.0006711 + 3 -0.0007524 -0.0015999 0.0035953 -0.0013531 0.0002833 0.0000757 + 7 8 9 + 1 -0.0008017 0.0001040 0.0001857 + 2 -0.0004292 0.0005229 0.0000073 + 3 0.0000932 0.0002351 -0.0005773 + Max gradient component = 4.262E-03 + RMS gradient = 1.545E-03 + Gradient time: CPU 11.13 s wall 11.17 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.849645 Powell + 0.150355 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5429587839 -0.5189957142 0.3078076692 + 2 H 2.1038508813 1.1414226472 -0.7097333052 + 3 C 1.3378960587 0.5719530158 -0.1242484530 + 4 H 0.0543003321 0.9705642435 -0.0379734350 + 5 C -1.2889868629 0.6158073556 0.1694375459 + 6 O -1.3623682700 -0.6843390239 -0.2798464319 + 7 H -1.4135790251 0.7463249595 1.2522721651 + 8 H -1.9058242019 1.2807579681 -0.4379695902 + 9 H -0.6875397402 -1.2195046202 0.1616975224 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462723592 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.996785 Powell + 0.003215 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.001172 0.003537 0.020433 0.041983 0.090941 0.092021 + 0.112296 0.139629 0.150467 0.159986 0.160016 0.160070 + 0.160426 0.162720 0.176077 0.316193 0.339184 0.346259 + 0.495881 0.538368 1.097909 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00141803 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00129405 + Calculated Step too Large. Step scaled by 0.345397 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.002452 0.000300 NO + Displacement 0.274171 0.001200 NO + Energy change -0.000128 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.177741 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5529900203 -0.5330421757 0.2803324659 + 2 H 2.0792907758 1.1402108977 -0.7339360342 + 3 C 1.3392133519 0.5691397346 -0.1172748892 + 4 H 0.0550503478 0.9731742698 0.0172932656 + 5 C -1.2859642651 0.6186078273 0.1717284665 + 6 O -1.3467885922 -0.6818830614 -0.2794879766 + 7 H -1.4555137028 0.7503371547 1.2484284141 + 8 H -1.8788538666 1.2834747275 -0.4593001840 + 9 H -0.6787161131 -1.2160285429 0.1736601592 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 115.9999029300 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2969 shell pairs + There are 17065 function pairs ( 21036 Cartesian) + Smallest overlap matrix eigenvalue = 3.65E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.993518011585 + Relative error = -0.0196423891 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4592847437 9.44E-04 Done DIIS. Switching to GDM + 2 -229.4624524673 3.84E-03 Normal BFGS step + 3 -229.4625838947 3.20E-03 Normal BFGS step + 4 -229.4626400978 1.69E-03 Normal BFGS step + 5 -229.4626542921 8.07E-04 Normal BFGS step + 6 -229.4626599560 6.76E-04 Normal BFGS step + 7 -229.4626618028 3.25E-04 Normal BFGS step + 8 -229.4626623433 9.43E-05 Normal BFGS step + 9 -229.4626624108 7.18E-05 Normal BFGS step + 10 -229.4626624395 2.26E-05 Normal BFGS step + 11 -229.4626624425 8.68E-06 Normal BFGS step + 12 -229.4626624432 4.79E-06 Normal BFGS step + 13 -229.4626624434 1.49E-06 Normal BFGS step + 14 -229.4626624434 7.54E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 7.941505949377037E-009 + 15 -229.4626624434 2.17E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 8.789686260085583E-009 + 16 -229.4626624434 6.99E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 8.789686260085583E-009 + 17 -229.4626624434 3.28E-08 Normal BFGS step + 18 -229.4626624434 9.65E-09 Convergence criterion met + --------------------------------------- + = 0.7602 + SCF time: CPU 126.92 s wall 128.79 s + SCF energy in the final basis set = -229.4626624434 + Total energy in the final basis set = -229.4626624434 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -19.586 -10.608 -10.558 -1.205 -1.162 -0.784 -0.712 + -0.629 -0.586 -0.561 -0.535 -0.508 -0.484 -0.423 -0.382 + -0.244 + -- Virtual -- + -0.025 -0.021 -0.007 -0.001 0.013 0.031 0.039 0.054 + 0.063 0.083 0.099 0.105 0.126 0.131 0.165 0.170 + 0.181 0.199 0.213 0.227 0.243 0.254 0.265 0.286 + 0.289 0.292 0.323 0.358 0.385 0.424 0.429 0.507 + 0.520 0.529 0.551 0.563 0.582 0.597 0.604 0.626 + 0.635 0.658 0.715 0.747 0.782 0.796 0.819 0.887 + 0.923 0.935 0.973 1.007 1.028 1.033 1.047 1.072 + 1.087 1.117 1.130 1.145 1.173 1.201 1.242 1.273 + 1.288 1.314 1.361 1.413 1.421 1.433 1.478 1.489 + 1.555 1.580 1.615 1.732 1.817 1.926 1.978 2.020 + 2.072 2.206 2.240 2.266 2.397 2.423 2.448 2.502 + 2.663 2.752 2.773 2.830 2.875 2.912 2.956 3.001 + 3.019 3.077 3.089 3.114 3.138 3.177 3.205 3.223 + 3.272 3.306 3.343 3.362 3.429 3.459 3.496 3.520 + 3.553 3.618 3.680 3.727 3.759 3.774 3.804 3.872 + 3.981 4.001 4.025 4.076 4.087 4.096 4.183 4.214 + 4.254 4.332 4.368 4.875 4.927 4.978 5.015 5.076 + 5.088 5.128 5.147 5.193 5.236 5.291 5.356 5.370 + 5.440 5.483 5.514 5.708 5.769 5.897 6.196 6.373 + 6.494 6.767 6.811 6.889 6.962 7.076 7.098 7.126 + 7.153 7.288 7.423 7.500 7.552 24.132 24.293 49.749 + 49.867 + + Beta MOs + -- Occupied -- +-19.605 -19.584 -10.598 -10.546 -1.198 -1.155 -0.770 -0.695 + -0.616 -0.571 -0.550 -0.528 -0.499 -0.463 -0.411 -0.351 + -- Virtual -- + -0.050 -0.029 -0.019 -0.010 -0.005 0.011 0.024 0.035 + 0.050 0.063 0.078 0.093 0.103 0.123 0.127 0.164 + 0.171 0.185 0.201 0.215 0.229 0.242 0.254 0.270 + 0.287 0.292 0.300 0.328 0.360 0.389 0.428 0.434 + 0.514 0.522 0.535 0.557 0.568 0.592 0.605 0.608 + 0.631 0.641 0.679 0.721 0.756 0.788 0.800 0.828 + 0.891 0.928 0.940 0.979 1.010 1.030 1.036 1.052 + 1.077 1.090 1.122 1.138 1.147 1.178 1.205 1.251 + 1.276 1.298 1.324 1.368 1.420 1.432 1.442 1.487 + 1.502 1.558 1.584 1.646 1.737 1.823 1.928 1.984 + 2.025 2.076 2.203 2.248 2.268 2.409 2.430 2.455 + 2.521 2.682 2.768 2.788 2.859 2.909 2.915 2.978 + 3.024 3.029 3.089 3.126 3.147 3.175 3.189 3.236 + 3.245 3.305 3.349 3.358 3.394 3.478 3.494 3.531 + 3.539 3.590 3.654 3.707 3.738 3.781 3.803 3.820 + 3.894 3.979 3.997 4.034 4.082 4.090 4.101 4.185 + 4.247 4.265 4.348 4.390 4.927 4.938 5.005 5.018 + 5.083 5.092 5.135 5.156 5.205 5.255 5.295 5.347 + 5.368 5.449 5.492 5.528 5.695 5.772 5.891 6.190 + 6.384 6.494 6.768 6.809 6.885 6.961 7.072 7.096 + 7.126 7.152 7.289 7.416 7.493 7.543 24.138 24.298 + 49.752 49.871 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.231710 0.069637 + 2 H 0.150229 0.096246 + 3 C -0.031406 0.325596 + 4 H 0.154919 -0.055984 + 5 C -0.420659 0.530602 + 6 O -0.285436 0.046552 + 7 H 0.190033 0.000242 + 8 H 0.181720 -0.012116 + 9 H 0.292310 -0.000774 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4159 Y 2.1215 Z 0.2438 + Tot 2.1755 + Quadrupole Moments (Debye-Ang) + XX -27.7234 XY 0.9744 YY -23.8600 + XZ -2.6257 YZ -1.1838 ZZ -25.0132 + Octopole Moments (Debye-Ang^2) + XXX 3.8038 XXY 8.8993 XYY -0.0344 + YYY -7.9099 XXZ -2.1572 XYZ 1.3551 + YYZ -0.3546 XZZ 0.3594 YZZ -0.7572 + ZZZ -0.4532 + Hexadecapole Moments (Debye-Ang^3) + XXXX -332.5577 XXXY 2.4559 XXYY -70.0006 + XYYY 1.2049 YYYY -93.4773 XXXZ -5.0272 + XXYZ -3.4801 XYYZ -1.6344 YYYZ -1.8556 + XXZZ -59.0774 XYZZ -0.6636 YYZZ -23.0525 + XZZZ -3.4149 YZZZ -0.2444 ZZZZ -41.0665 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.1230648 -2.3100228 -0.4169658 0.3224087 1.6583564 6.4657780 + 2 11.2752690 -1.9130691 -9.0551706 -1.2807163 -4.0006379 5.3042640 + 3 -4.3563796 1.8697309 2.3405528 -0.2612976 -0.6365308 4.1878726 + 7 8 9 + 1 0.7513894 1.9719969 -2.3198760 + 2 -0.8383938 -2.5420198 3.0504744 + 3 -3.5046218 1.9261731 -1.5654996 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000386 -0.0002499 0.0007485 -0.0008969 0.0009470 -0.0004751 + 2 0.0002359 -0.0007969 0.0013061 -0.0013001 0.0005484 -0.0000907 + 3 -0.0001618 -0.0011683 0.0018972 -0.0005047 0.0001465 0.0000693 + 7 8 9 + 1 -0.0005850 0.0001542 0.0003187 + 2 -0.0003676 0.0004737 -0.0000090 + 3 -0.0000233 0.0001022 -0.0003570 + Max gradient component = 1.897E-03 + RMS gradient = 6.988E-04 + Gradient time: CPU 11.11 s wall 11.16 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.962755 Powell + 0.037245 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5529900203 -0.5330421757 0.2803324659 + 2 H 2.0792907758 1.1402108977 -0.7339360342 + 3 C 1.3392133519 0.5691397346 -0.1172748892 + 4 H 0.0550503478 0.9731742698 0.0172932656 + 5 C -1.2859642651 0.6186078273 0.1717284665 + 6 O -1.3467885922 -0.6818830614 -0.2794879766 + 7 H -1.4555137028 0.7503371547 1.2484284141 + 8 H -1.8788538666 1.2834747275 -0.4593001840 + 9 H -0.6787161131 -1.2160285429 0.1736601592 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462662443 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.999428 Powell + 0.000572 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.001589 0.003292 0.020393 0.042260 0.090946 0.092017 + 0.112298 0.139626 0.150492 0.159980 0.160034 0.160069 + 0.160426 0.162769 0.176144 0.316194 0.339184 0.346259 + 0.495882 0.538368 1.097902 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00086007 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00087536 + Calculated Step too Large. Step scaled by 0.409691 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.001623 0.000300 NO + Displacement 0.265656 0.001200 NO + Energy change 0.000061 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.228467 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5549686947 -0.5595773701 0.2147900144 + 2 H 2.0590802410 1.1577358399 -0.7354071010 + 3 C 1.3432243027 0.5662774670 -0.1090535944 + 4 H 0.0536611464 0.9706252093 0.0738822586 + 5 C -1.2807464670 0.6213978936 0.1727527150 + 6 O -1.3320445102 -0.6841866071 -0.2669494934 + 7 H -1.4989315285 0.7673788365 1.2391524185 + 8 H -1.8457299263 1.2795971986 -0.4900457195 + 9 H -0.6727739969 -1.2152576362 0.2023221892 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.1226641533 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2970 shell pairs + There are 17068 function pairs ( 21039 Cartesian) + Smallest overlap matrix eigenvalue = 3.68E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.985409033970 + Relative error = -0.0442150486 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4543033399 1.84E-03 Done DIIS. Switching to GDM + 2 -229.4622122446 5.86E-03 Normal BFGS step + 3 -229.4625300598 4.46E-03 Normal BFGS step + 4 -229.4626190657 2.44E-03 Normal BFGS step + 5 -229.4626498182 1.55E-03 Normal BFGS step + 6 -229.4626706516 9.97E-04 Normal BFGS step + 7 -229.4626764871 2.42E-04 Normal BFGS step + 8 -229.4626774317 2.76E-04 Normal BFGS step + 9 -229.4626777722 9.29E-05 Normal BFGS step + 10 -229.4626778154 3.12E-05 Normal BFGS step + 11 -229.4626778331 1.57E-05 Normal BFGS step + 12 -229.4626778360 5.81E-06 Normal BFGS step + 13 -229.4626778363 2.06E-06 Normal BFGS step + 14 -229.4626778363 7.21E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.899117282518683E-009 + 15 -229.4626778363 2.08E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.899117282518683E-009 + 16 -229.4626778363 5.58E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.899117282518683E-009 + 17 -229.4626778363 2.84E-08 Normal BFGS step + 18 -229.4626778363 1.15E-08 Normal BFGS step + 19 -229.4626778363 3.33E-09 Convergence criterion met + --------------------------------------- + = 0.7611 + SCF time: CPU 132.58 s wall 134.86 s + SCF energy in the final basis set = -229.4626778363 + Total energy in the final basis set = -229.4626778363 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.609 -19.585 -10.609 -10.558 -1.207 -1.161 -0.784 -0.712 + -0.629 -0.586 -0.562 -0.534 -0.510 -0.483 -0.422 -0.382 + -0.244 + -- Virtual -- + -0.025 -0.021 -0.007 -0.001 0.013 0.031 0.039 0.054 + 0.062 0.082 0.098 0.104 0.126 0.130 0.168 0.172 + 0.179 0.199 0.212 0.227 0.242 0.258 0.268 0.287 + 0.290 0.293 0.322 0.359 0.387 0.419 0.429 0.509 + 0.520 0.531 0.549 0.564 0.581 0.595 0.608 0.628 + 0.632 0.657 0.717 0.745 0.778 0.798 0.826 0.892 + 0.920 0.934 0.977 1.008 1.029 1.033 1.053 1.066 + 1.081 1.121 1.134 1.148 1.172 1.201 1.244 1.274 + 1.286 1.317 1.360 1.414 1.418 1.433 1.478 1.490 + 1.553 1.578 1.613 1.728 1.811 1.933 1.982 2.025 + 2.070 2.205 2.243 2.262 2.393 2.425 2.448 2.498 + 2.655 2.754 2.777 2.826 2.872 2.913 2.962 3.003 + 3.021 3.076 3.090 3.116 3.142 3.169 3.204 3.225 + 3.276 3.310 3.343 3.371 3.429 3.467 3.491 3.519 + 3.557 3.618 3.682 3.729 3.756 3.778 3.804 3.866 + 3.993 4.004 4.028 4.081 4.092 4.101 4.184 4.211 + 4.257 4.322 4.366 4.889 4.923 4.978 5.017 5.072 + 5.085 5.130 5.146 5.194 5.238 5.290 5.356 5.372 + 5.441 5.485 5.515 5.705 5.770 5.897 6.199 6.371 + 6.493 6.766 6.808 6.891 6.967 7.078 7.098 7.124 + 7.153 7.285 7.424 7.500 7.553 24.130 24.293 49.749 + 49.866 + + Beta MOs + -- Occupied -- +-19.606 -19.583 -10.598 -10.547 -1.198 -1.154 -0.770 -0.694 + -0.615 -0.571 -0.551 -0.528 -0.499 -0.463 -0.410 -0.351 + -- Virtual -- + -0.051 -0.030 -0.019 -0.010 -0.005 0.011 0.024 0.035 + 0.050 0.062 0.077 0.092 0.102 0.123 0.127 0.167 + 0.173 0.182 0.201 0.213 0.230 0.241 0.257 0.271 + 0.288 0.293 0.300 0.326 0.361 0.390 0.422 0.432 + 0.515 0.521 0.536 0.556 0.569 0.591 0.603 0.611 + 0.633 0.637 0.677 0.722 0.754 0.783 0.800 0.834 + 0.897 0.925 0.939 0.982 1.010 1.032 1.035 1.058 + 1.071 1.084 1.125 1.142 1.150 1.176 1.204 1.251 + 1.277 1.296 1.327 1.367 1.423 1.428 1.443 1.486 + 1.502 1.556 1.582 1.643 1.733 1.817 1.934 1.989 + 2.030 2.074 2.202 2.250 2.264 2.405 2.427 2.456 + 2.518 2.671 2.771 2.785 2.856 2.904 2.912 2.979 + 3.023 3.031 3.085 3.127 3.144 3.176 3.181 3.234 + 3.245 3.310 3.345 3.356 3.399 3.473 3.500 3.523 + 3.539 3.591 3.654 3.705 3.736 3.780 3.802 3.820 + 3.885 3.976 3.998 4.035 4.079 4.090 4.101 4.185 + 4.239 4.263 4.335 4.384 4.914 4.934 5.005 5.018 + 5.080 5.084 5.135 5.154 5.207 5.254 5.294 5.345 + 5.371 5.448 5.494 5.528 5.688 5.770 5.891 6.192 + 6.379 6.494 6.767 6.807 6.886 6.966 7.073 7.095 + 7.124 7.153 7.286 7.418 7.492 7.544 24.136 24.298 + 49.752 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.227202 0.080620 + 2 H 0.150038 0.101136 + 3 C -0.029763 0.343702 + 4 H 0.150965 -0.060153 + 5 C -0.417792 0.502320 + 6 O -0.287487 0.043450 + 7 H 0.188397 0.000801 + 8 H 0.180505 -0.011187 + 9 H 0.292340 -0.000688 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4282 Y 2.1600 Z 0.3460 + Tot 2.2290 + Quadrupole Moments (Debye-Ang) + XX -27.6315 XY 1.0281 YY -23.9666 + XZ -2.4329 YZ -1.3749 ZZ -24.9126 + Octopole Moments (Debye-Ang^2) + XXX 3.5710 XXY 9.0084 XYY -0.1729 + YYY -7.4580 XXZ -1.5750 XYZ 1.1409 + YYZ -0.1263 XZZ 0.1721 YZZ -0.6903 + ZZZ 0.1147 + Hexadecapole Moments (Debye-Ang^3) + XXXX -330.3642 XXXY 3.7172 XXYY -70.2008 + XYYY 2.1560 YYYY -95.0035 XXXZ -2.5792 + XXYZ -3.8023 XYYZ -1.0962 YYYZ -2.6124 + XXZZ -58.2695 XYZZ -0.5118 YYZZ -22.9850 + XZZZ -1.4810 YZZZ -0.8086 ZZZZ -39.8921 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.1380933 -2.2394981 -0.4193647 0.1220176 1.7336996 6.4349914 + 2 11.5763254 -1.9777658 -9.2916588 -1.2734779 -3.9817944 5.3075231 + 3 -3.5571274 1.8622355 1.7536509 -0.4168718 -0.7184386 4.1734607 + 7 8 9 + 1 0.8977464 1.8939659 -2.2854648 + 2 -0.8851224 -2.5162824 3.0422533 + 3 -3.4572014 2.0190033 -1.6587113 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003038 0.0000247 -0.0022098 0.0041760 -0.0025583 0.0000839 + 2 -0.0003535 -0.0007692 0.0024871 -0.0013930 -0.0003952 0.0003645 + 3 0.0000134 -0.0007129 0.0008404 -0.0000848 0.0001558 -0.0000981 + 7 8 9 + 1 -0.0002678 0.0002547 0.0001927 + 2 -0.0001522 0.0002910 -0.0000795 + 3 -0.0000123 -0.0000717 -0.0000298 + Max gradient component = 4.176E-03 + RMS gradient = 1.212E-03 + Gradient time: CPU 11.26 s wall 11.23 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.979197 Powell + 0.020803 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5549686947 -0.5595773701 0.2147900144 + 2 H 2.0590802410 1.1577358399 -0.7354071010 + 3 C 1.3432243027 0.5662774670 -0.1090535944 + 4 H 0.0536611464 0.9706252093 0.0738822586 + 5 C -1.2807464670 0.6213978936 0.1727527150 + 6 O -1.3320445102 -0.6841866071 -0.2669494934 + 7 H -1.4989315285 0.7673788365 1.2391524185 + 8 H -1.8457299263 1.2795971986 -0.4900457195 + 9 H -0.6727739969 -1.2152576362 0.2023221892 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462677836 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.997885 Powell + 0.002115 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.004778 0.004558 0.020634 0.042579 0.090961 0.092011 + 0.112303 0.139629 0.150578 0.159975 0.160043 0.160067 + 0.160440 0.162849 0.176192 0.316194 0.339184 0.346259 + 0.495881 0.538368 1.097894 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00002100 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00028027 + Step Taken. Stepsize is 0.211394 + + Maximum Tolerance Cnvgd? + Gradient 0.002114 0.000300 NO + Displacement 0.122246 0.001200 NO + Energy change -0.000015 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.348638 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5299051032 -0.6002963334 0.0897443974 + 2 H 2.0727564863 1.1992724329 -0.6714648881 + 3 C 1.3448090544 0.5572795234 -0.1126960099 + 4 H 0.0465762676 0.9661784679 0.1023182954 + 5 C -1.2782329939 0.6236006014 0.1711920212 + 6 O -1.3213708459 -0.6953304617 -0.2291202989 + 7 H -1.5271880310 0.8056720672 1.2255142758 + 8 H -1.8280768605 1.2573360707 -0.5271860887 + 9 H -0.6584702244 -1.2097215369 0.2531419832 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.4329195316 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2969 shell pairs + There are 17061 function pairs ( 21029 Cartesian) + Smallest overlap matrix eigenvalue = 3.78E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.969385084481 + Relative error = -0.0927724713 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4441226390 2.99E-03 Done DIIS. Switching to GDM + 2 -229.4618354338 1.04E-02 Normal BFGS step + 3 -229.4625395152 5.24E-03 Normal BFGS step + 4 -229.4627676367 3.52E-03 Normal BFGS step + 5 -229.4628075627 1.72E-03 Normal BFGS step + 6 -229.4628329535 8.86E-04 Normal BFGS step + 7 -229.4628359091 5.67E-04 Normal BFGS step + 8 -229.4628378548 2.76E-04 Normal BFGS step + 9 -229.4628385149 9.44E-05 Normal BFGS step + 10 -229.4628385980 1.21E-04 Normal BFGS step + 11 -229.4628386471 4.96E-05 Normal BFGS step + 12 -229.4628386543 7.48E-06 Normal BFGS step + 13 -229.4628386554 2.09E-06 Normal BFGS step + 14 -229.4628386555 9.34E-07 Normal BFGS step + 15 -229.4628386555 3.78E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.298811003191958E-009 + 16 -229.4628386555 8.18E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.813931972509397E-009 + 17 -229.4628386555 4.84E-08 Normal BFGS step + 18 -229.4628386555 1.74E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.813931972509397E-009 + 19 -229.4628386555 1.76E-08 Normal BFGS step + 20 -229.4628386555 1.28E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.813931972509397E-009 + 21 -229.4628386555 1.92E-09 Convergence criterion met + --------------------------------------- + = 0.7613 + SCF time: CPU 146.05 s wall 148.03 s + SCF energy in the final basis set = -229.4628386555 + Total energy in the final basis set = -229.4628386555 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.611 -19.583 -10.609 -10.557 -1.209 -1.159 -0.783 -0.712 + -0.629 -0.586 -0.562 -0.532 -0.511 -0.482 -0.422 -0.382 + -0.244 + -- Virtual -- + -0.025 -0.022 -0.007 0.000 0.013 0.030 0.039 0.055 + 0.061 0.081 0.098 0.103 0.127 0.129 0.169 0.178 + 0.180 0.198 0.209 0.225 0.241 0.255 0.272 0.287 + 0.292 0.298 0.321 0.360 0.390 0.417 0.429 0.509 + 0.520 0.531 0.551 0.562 0.581 0.594 0.612 0.629 + 0.632 0.657 0.722 0.737 0.774 0.794 0.828 0.908 + 0.920 0.932 0.973 1.011 1.032 1.035 1.054 1.059 + 1.079 1.121 1.142 1.152 1.175 1.204 1.246 1.275 + 1.279 1.324 1.360 1.412 1.420 1.436 1.475 1.491 + 1.551 1.587 1.615 1.717 1.805 1.948 1.988 2.025 + 2.070 2.208 2.247 2.258 2.393 2.430 2.452 2.497 + 2.652 2.750 2.784 2.824 2.864 2.912 2.968 3.005 + 3.023 3.075 3.091 3.122 3.143 3.162 3.201 3.232 + 3.282 3.316 3.341 3.378 3.428 3.469 3.486 3.516 + 3.563 3.622 3.682 3.732 3.757 3.787 3.805 3.867 + 3.995 4.005 4.035 4.087 4.093 4.105 4.186 4.209 + 4.258 4.317 4.369 4.897 4.921 4.979 5.016 5.070 + 5.080 5.133 5.144 5.201 5.240 5.291 5.356 5.374 + 5.442 5.488 5.518 5.707 5.772 5.898 6.201 6.372 + 6.494 6.763 6.810 6.896 6.975 7.085 7.094 7.120 + 7.155 7.283 7.425 7.504 7.555 24.130 24.293 49.750 + 49.865 + + Beta MOs + -- Occupied -- +-19.607 -19.580 -10.599 -10.546 -1.200 -1.153 -0.770 -0.693 + -0.615 -0.571 -0.552 -0.527 -0.499 -0.461 -0.408 -0.352 + -- Virtual -- + -0.052 -0.031 -0.019 -0.010 -0.004 0.012 0.023 0.035 + 0.051 0.060 0.077 0.092 0.100 0.123 0.125 0.170 + 0.177 0.183 0.199 0.211 0.229 0.241 0.254 0.274 + 0.291 0.298 0.299 0.324 0.362 0.393 0.420 0.433 + 0.515 0.522 0.535 0.557 0.567 0.590 0.602 0.616 + 0.634 0.637 0.676 0.727 0.746 0.779 0.797 0.837 + 0.913 0.925 0.937 0.977 1.013 1.036 1.037 1.059 + 1.064 1.079 1.125 1.148 1.154 1.178 1.207 1.252 + 1.278 1.289 1.333 1.367 1.423 1.426 1.445 1.481 + 1.503 1.555 1.591 1.642 1.722 1.811 1.948 1.995 + 2.030 2.073 2.203 2.253 2.261 2.405 2.430 2.461 + 2.516 2.666 2.770 2.783 2.853 2.896 2.908 2.983 + 3.022 3.033 3.084 3.129 3.146 3.171 3.175 3.231 + 3.248 3.315 3.343 3.354 3.404 3.467 3.502 3.513 + 3.537 3.594 3.655 3.702 3.736 3.786 3.802 3.821 + 3.882 3.966 4.002 4.040 4.079 4.090 4.100 4.186 + 4.233 4.261 4.330 4.384 4.902 4.931 5.004 5.015 + 5.074 5.078 5.137 5.152 5.213 5.253 5.295 5.343 + 5.371 5.448 5.498 5.530 5.684 5.771 5.892 6.194 + 6.380 6.494 6.765 6.810 6.890 6.974 7.078 7.092 + 7.120 7.155 7.284 7.419 7.496 7.547 24.135 24.298 + 49.753 49.869 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.221528 0.089399 + 2 H 0.153670 0.106205 + 3 C -0.030222 0.360283 + 4 H 0.142790 -0.064105 + 5 C -0.415337 0.475457 + 6 O -0.287697 0.041900 + 7 H 0.186238 0.001478 + 8 H 0.179386 -0.009875 + 9 H 0.292701 -0.000741 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5350 Y 2.2473 Z 0.5247 + Tot 2.3690 + Quadrupole Moments (Debye-Ang) + XX -27.4100 XY 1.0537 YY -24.1514 + XZ -1.9671 YZ -1.6043 ZZ -24.7578 + Octopole Moments (Debye-Ang^2) + XXX 4.3016 XXY 9.3562 XYY 0.0738 + YYY -6.4203 XXZ -0.6705 XYZ 0.7907 + YYZ 0.4754 XZZ 0.1069 YZZ -0.6005 + ZZZ 1.3497 + Hexadecapole Moments (Debye-Ang^3) + XXXX -325.5685 XXXY 4.7078 XXYY -70.2791 + XYYY 3.1049 YYYY -97.5995 XXXZ 2.6363 + XXYZ -4.2584 XYYZ 0.1965 YYYZ -3.6881 + XXZZ -57.1991 XYZZ -0.4829 YYZZ -22.8975 + XZZZ 2.6396 YZZZ -1.6243 ZZZZ -37.6663 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.9482101 -2.2570803 -0.5802193 -0.0703368 1.8140476 6.5016310 + 2 12.0014671 -2.1319158 -9.5443238 -1.2792549 -4.0096625 5.4098191 + 3 -2.1574181 1.6251793 0.8791054 -0.5033445 -0.7484187 3.9366702 + 7 8 9 + 1 0.9857330 1.8566022 -2.3021673 + 2 -1.0085496 -2.4288884 2.9913090 + 3 -3.4006301 2.1390896 -1.7702331 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000404 -0.0000237 -0.0042746 0.0084822 -0.0056137 0.0010636 + 2 -0.0008833 -0.0004101 0.0029161 -0.0010332 -0.0012245 0.0005594 + 3 -0.0001527 0.0000602 -0.0001141 0.0002259 0.0001546 -0.0003823 + 7 8 9 + 1 0.0002335 0.0003340 -0.0001608 + 2 0.0001920 -0.0000902 -0.0000262 + 3 -0.0000507 -0.0002296 0.0004887 + Max gradient component = 8.482E-03 + RMS gradient = 2.244E-03 + Gradient time: CPU 11.12 s wall 11.21 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.965379 Powell + 0.034621 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5299051032 -0.6002963334 0.0897443974 + 2 H 2.0727564863 1.1992724329 -0.6714648881 + 3 C 1.3448090544 0.5572795234 -0.1126960099 + 4 H 0.0465762676 0.9661784679 0.1023182954 + 5 C -1.2782329939 0.6236006014 0.1711920212 + 6 O -1.3213708459 -0.6953304617 -0.2291202989 + 7 H -1.5271880310 0.8056720672 1.2255142758 + 8 H -1.8280768605 1.2573360707 -0.5271860887 + 9 H -0.6584702244 -1.2097215369 0.2531419832 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462838655 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.999047 Powell + 0.000953 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.010951 0.007882 0.022197 0.042823 0.091090 0.091954 + 0.112311 0.139628 0.150466 0.160004 0.160051 0.160168 + 0.160660 0.163046 0.174774 0.316197 0.339184 0.346260 + 0.495877 0.538366 1.097882 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00025709 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00026972 + Step Taken. Stepsize is 0.159794 + + Maximum Tolerance Cnvgd? + Gradient 0.003271 0.000300 NO + Displacement 0.140456 0.001200 NO + Energy change -0.000161 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.109367 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5276184154 -0.5978105404 0.1000866042 + 2 H 2.0931887792 1.1998126050 -0.6493197168 + 3 C 1.3429862081 0.5561475221 -0.1229364934 + 4 H 0.0454142014 0.9686126658 0.0706593018 + 5 C -1.2833065732 0.6227812254 0.1700106855 + 6 O -1.3298734224 -0.6970314504 -0.2256906444 + 7 H -1.5073241003 0.8065453502 1.2295468578 + 8 H -1.8507935917 1.2529433121 -0.5174749115 + 9 H -0.6572019606 -1.2080098582 0.2465620040 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.3618359821 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2969 shell pairs + There are 17065 function pairs ( 21036 Cartesian) + Smallest overlap matrix eigenvalue = 3.78E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4626003721 5.50E-04 Done DIIS. Switching to GDM + 2 -229.4627434962 3.81E-03 Normal BFGS step + 3 -229.4628082815 2.93E-03 Normal BFGS step + 4 -229.4628501897 1.21E-03 Normal BFGS step + 5 -229.4628562798 1.25E-03 Normal BFGS step + 6 -229.4628623095 3.22E-04 Normal BFGS step + 7 -229.4628629274 1.60E-04 Normal BFGS step + 8 -229.4628631389 5.15E-05 Normal BFGS step + 9 -229.4628631726 2.04E-05 Normal BFGS step + 10 -229.4628631804 2.61E-05 Normal BFGS step + 11 -229.4628631824 5.75E-06 Normal BFGS step + 12 -229.4628631827 2.53E-06 Normal BFGS step + 13 -229.4628631828 9.57E-07 Normal BFGS step + 14 -229.4628631828 1.98E-07 Normal BFGS step + 15 -229.4628631828 6.97E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.142686388901694E-009 + 16 -229.4628631828 3.00E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.142686388901694E-009 + 17 -229.4628631828 1.34E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.142686388901694E-009 + 18 -229.4628631828 6.04E-09 Convergence criterion met + --------------------------------------- + = 0.7607 + SCF time: CPU 125.73 s wall 128.78 s + SCF energy in the final basis set = -229.4628631828 + Total energy in the final basis set = -229.4628631828 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.611 -19.583 -10.610 -10.556 -1.209 -1.159 -0.782 -0.712 + -0.630 -0.586 -0.562 -0.532 -0.510 -0.483 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.025 -0.022 -0.007 -0.001 0.013 0.030 0.040 0.055 + 0.061 0.082 0.099 0.103 0.127 0.129 0.169 0.177 + 0.182 0.198 0.210 0.225 0.242 0.251 0.272 0.287 + 0.291 0.298 0.322 0.360 0.389 0.420 0.430 0.508 + 0.521 0.530 0.553 0.560 0.582 0.595 0.611 0.629 + 0.634 0.658 0.722 0.736 0.776 0.793 0.824 0.909 + 0.921 0.932 0.969 1.012 1.032 1.034 1.052 1.061 + 1.078 1.119 1.139 1.150 1.175 1.204 1.247 1.274 + 1.280 1.323 1.361 1.411 1.421 1.439 1.473 1.491 + 1.552 1.590 1.616 1.717 1.809 1.947 1.986 2.023 + 2.072 2.209 2.245 2.262 2.397 2.428 2.452 2.503 + 2.657 2.746 2.783 2.826 2.864 2.911 2.968 3.005 + 3.021 3.079 3.090 3.122 3.140 3.163 3.201 3.233 + 3.281 3.315 3.341 3.373 3.429 3.463 3.488 3.516 + 3.560 3.623 3.680 3.732 3.758 3.786 3.805 3.870 + 3.990 4.004 4.034 4.086 4.090 4.099 4.187 4.212 + 4.257 4.322 4.372 4.891 4.922 4.978 5.013 5.072 + 5.080 5.132 5.144 5.201 5.240 5.291 5.355 5.372 + 5.442 5.487 5.518 5.709 5.773 5.899 6.200 6.374 + 6.495 6.762 6.813 6.895 6.975 7.084 7.094 7.120 + 7.155 7.286 7.425 7.504 7.555 24.131 24.293 49.750 + 49.865 + + Beta MOs + -- Occupied -- +-19.607 -19.580 -10.599 -10.545 -1.200 -1.153 -0.769 -0.694 + -0.615 -0.571 -0.551 -0.527 -0.500 -0.461 -0.408 -0.352 + -- Virtual -- + -0.051 -0.030 -0.020 -0.010 -0.004 0.012 0.023 0.035 + 0.051 0.060 0.077 0.092 0.100 0.123 0.126 0.170 + 0.177 0.185 0.199 0.212 0.228 0.242 0.251 0.274 + 0.290 0.298 0.300 0.326 0.362 0.392 0.423 0.433 + 0.514 0.524 0.534 0.559 0.565 0.591 0.603 0.616 + 0.633 0.640 0.677 0.727 0.744 0.782 0.796 0.833 + 0.913 0.927 0.937 0.974 1.014 1.036 1.037 1.058 + 1.066 1.079 1.124 1.146 1.153 1.178 1.207 1.253 + 1.278 1.290 1.332 1.368 1.422 1.428 1.447 1.480 + 1.503 1.555 1.593 1.644 1.722 1.814 1.947 1.993 + 2.028 2.075 2.204 2.253 2.264 2.409 2.429 2.461 + 2.520 2.672 2.766 2.783 2.854 2.895 2.909 2.983 + 3.023 3.032 3.087 3.128 3.147 3.172 3.174 3.234 + 3.247 3.315 3.345 3.354 3.400 3.470 3.496 3.517 + 3.535 3.593 3.655 3.702 3.737 3.789 3.802 3.819 + 3.886 3.965 4.000 4.039 4.078 4.088 4.099 4.187 + 4.238 4.261 4.335 4.388 4.906 4.932 5.004 5.014 + 5.076 5.080 5.137 5.151 5.213 5.254 5.295 5.344 + 5.368 5.449 5.498 5.530 5.689 5.772 5.893 6.193 + 6.382 6.495 6.764 6.812 6.890 6.975 7.077 7.092 + 7.120 7.155 7.287 7.419 7.496 7.547 24.137 24.298 + 49.753 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223316 0.083544 + 2 H 0.155576 0.104199 + 3 C -0.031017 0.350568 + 4 H 0.143141 -0.062919 + 5 C -0.415678 0.490339 + 6 O -0.286932 0.043776 + 7 H 0.185946 0.001683 + 8 H 0.179561 -0.010343 + 9 H 0.292718 -0.000846 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5719 Y 2.2551 Z 0.5042 + Tot 2.3805 + Quadrupole Moments (Debye-Ang) + XX -27.4391 XY 1.0509 YY -24.1535 + XZ -1.9535 YZ -1.5176 ZZ -24.7506 + Octopole Moments (Debye-Ang^2) + XXX 4.6073 XXY 9.4737 XYY 0.2414 + YYY -6.3741 XXZ -0.8219 XYZ 0.8611 + YYZ 0.4886 XZZ 0.2725 YZZ -0.5946 + ZZZ 1.3356 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.0656 XXXY 4.4726 XXYY -70.4411 + XYYY 2.9446 YYYY -97.4975 XXXZ 2.5910 + XXYZ -4.1172 XYYZ 0.2263 YYYZ -3.3397 + XXZZ -57.4757 XYZZ -0.5218 YYZZ -22.8728 + XZZZ 2.5707 YZZZ -1.3596 ZZZZ -37.4423 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.9342612 -2.3125870 -0.5565388 0.0140765 1.7691461 6.5455642 + 2 11.9581191 -2.1356411 -9.4826878 -1.2965297 -4.0302949 5.4364212 + 3 -2.3599994 1.5486956 1.1086441 -0.4339818 -0.6848253 3.8583079 + 7 8 9 + 1 0.9076066 1.9071681 -2.3401745 + 2 -1.0158698 -2.4140839 2.9805670 + 3 -3.4165416 2.1087078 -1.7290074 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000672 -0.0001787 -0.0027629 0.0059566 -0.0039204 0.0007925 + 2 -0.0005944 -0.0002624 0.0019124 -0.0005341 -0.0009890 0.0004075 + 3 -0.0002383 -0.0000748 0.0000926 0.0003054 0.0001326 -0.0002319 + 7 8 9 + 1 0.0001958 0.0002084 -0.0002241 + 2 0.0001632 -0.0001159 0.0000127 + 3 -0.0000984 -0.0002218 0.0003346 + Max gradient component = 5.957E-03 + RMS gradient = 1.554E-03 + Gradient time: CPU 11.02 s wall 11.22 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.908278 Powell + 0.091722 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5276184154 -0.5978105404 0.1000866042 + 2 H 2.0931887792 1.1998126050 -0.6493197168 + 3 C 1.3429862081 0.5561475221 -0.1229364934 + 4 H 0.0454142014 0.9686126658 0.0706593018 + 5 C -1.2833065732 0.6227812254 0.1700106855 + 6 O -1.3298734224 -0.6970314504 -0.2256906444 + 7 H -1.5073241003 0.8065453502 1.2295468578 + 8 H -1.8507935917 1.2529433121 -0.5174749115 + 9 H -0.6572019606 -1.2080098582 0.2465620040 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462863183 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.997081 Powell + 0.002919 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.002397 0.007839 0.021185 0.042732 0.090905 0.091829 + 0.112242 0.139628 0.148181 0.159307 0.160027 0.160089 + 0.160248 0.161037 0.170173 0.316179 0.339183 0.346259 + 0.495842 0.538366 1.097846 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00001613 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00016473 + Step Taken. Stepsize is 0.094765 + + Maximum Tolerance Cnvgd? + Gradient 0.002254 0.000300 NO + Displacement 0.075807 0.001200 NO + Energy change -0.000025 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.082328 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5340369512 -0.5930668884 0.1206056229 + 2 H 2.1026776290 1.1972488318 -0.6436288096 + 3 C 1.3433899374 0.5542575778 -0.1289344905 + 4 H 0.0375422957 0.9675300774 0.0521167223 + 5 C -1.2847580567 0.6230986047 0.1697420656 + 6 O -1.3405427567 -0.6975695256 -0.2230804787 + 7 H -1.4932178071 0.8074446665 1.2325005730 + 8 H -1.8638485831 1.2526540569 -0.5086283856 + 9 H -0.6545716536 -1.2076065697 0.2307508678 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.2200056316 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2969 shell pairs + There are 17065 function pairs ( 21036 Cartesian) + Smallest overlap matrix eigenvalue = 3.74E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4618073768 6.83E-04 Done DIIS. Switching to GDM + 2 -229.4629265535 2.42E-03 Normal BFGS step + 3 -229.4629741657 1.78E-03 Normal BFGS step + 4 -229.4629867139 1.01E-03 Normal BFGS step + 5 -229.4629933353 6.98E-04 Normal BFGS step + 6 -229.4629955856 3.50E-04 Normal BFGS step + 7 -229.4629967375 1.46E-04 Normal BFGS step + 8 -229.4629969435 7.29E-05 Normal BFGS step + 9 -229.4629969899 8.95E-05 Normal BFGS step + 10 -229.4629970059 2.85E-05 Normal BFGS step + 11 -229.4629970079 5.73E-06 Normal BFGS step + 12 -229.4629970082 1.50E-06 Normal BFGS step + 13 -229.4629970082 4.47E-07 Normal BFGS step + 14 -229.4629970082 2.13E-07 Normal BFGS step + 15 -229.4629970082 7.88E-08 Normal BFGS step + 16 -229.4629970082 1.80E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 4.836563222837542E-009 + 17 -229.4629970082 1.07E-08 Normal BFGS step + 18 -229.4629970082 4.85E-09 Convergence criterion met + --------------------------------------- + = 0.7602 + SCF time: CPU 125.99 s wall 128.81 s + SCF energy in the final basis set = -229.4629970082 + Total energy in the final basis set = -229.4629970082 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.610 -10.556 -1.210 -1.158 -0.782 -0.713 + -0.630 -0.585 -0.562 -0.532 -0.510 -0.484 -0.422 -0.382 + -0.244 + -- Virtual -- + -0.026 -0.022 -0.007 -0.001 0.013 0.030 0.039 0.055 + 0.061 0.083 0.099 0.103 0.127 0.129 0.169 0.176 + 0.183 0.199 0.210 0.225 0.243 0.249 0.272 0.287 + 0.291 0.298 0.324 0.360 0.388 0.421 0.430 0.507 + 0.522 0.528 0.554 0.559 0.583 0.596 0.611 0.628 + 0.636 0.659 0.719 0.736 0.778 0.793 0.821 0.907 + 0.923 0.933 0.968 1.012 1.032 1.034 1.049 1.063 + 1.078 1.118 1.135 1.148 1.175 1.202 1.245 1.274 + 1.282 1.322 1.362 1.411 1.421 1.440 1.473 1.491 + 1.552 1.590 1.616 1.717 1.812 1.943 1.986 2.021 + 2.074 2.210 2.243 2.264 2.398 2.428 2.452 2.505 + 2.659 2.743 2.783 2.826 2.863 2.909 2.968 3.006 + 3.020 3.081 3.090 3.120 3.138 3.161 3.202 3.233 + 3.280 3.317 3.342 3.374 3.431 3.461 3.488 3.517 + 3.556 3.624 3.679 3.732 3.758 3.784 3.804 3.872 + 3.988 4.004 4.034 4.085 4.089 4.101 4.190 4.214 + 4.256 4.322 4.371 4.893 4.922 4.979 5.010 5.072 + 5.080 5.131 5.144 5.200 5.240 5.292 5.353 5.370 + 5.442 5.489 5.517 5.710 5.774 5.899 6.199 6.374 + 6.495 6.759 6.813 6.893 6.974 7.082 7.096 7.122 + 7.156 7.286 7.426 7.502 7.555 24.132 24.291 49.751 + 49.865 + + Beta MOs + -- Occupied -- +-19.609 -19.580 -10.600 -10.545 -1.201 -1.152 -0.769 -0.694 + -0.615 -0.571 -0.551 -0.526 -0.502 -0.462 -0.408 -0.352 + -- Virtual -- + -0.051 -0.030 -0.020 -0.010 -0.004 0.012 0.023 0.035 + 0.051 0.060 0.078 0.093 0.101 0.123 0.126 0.169 + 0.176 0.186 0.200 0.212 0.228 0.242 0.249 0.274 + 0.290 0.298 0.299 0.327 0.362 0.392 0.424 0.434 + 0.514 0.525 0.533 0.560 0.563 0.592 0.604 0.615 + 0.632 0.641 0.678 0.725 0.743 0.784 0.797 0.829 + 0.912 0.929 0.937 0.973 1.015 1.035 1.037 1.055 + 1.068 1.079 1.122 1.142 1.150 1.178 1.205 1.251 + 1.278 1.291 1.331 1.369 1.421 1.429 1.449 1.480 + 1.503 1.556 1.594 1.644 1.721 1.817 1.943 1.992 + 2.026 2.077 2.205 2.251 2.266 2.410 2.429 2.462 + 2.521 2.673 2.762 2.782 2.854 2.892 2.909 2.984 + 3.023 3.032 3.088 3.126 3.146 3.171 3.172 3.234 + 3.247 3.313 3.348 3.355 3.401 3.471 3.493 3.516 + 3.534 3.590 3.656 3.700 3.736 3.787 3.801 3.818 + 3.888 3.961 3.997 4.039 4.076 4.087 4.097 4.189 + 4.238 4.260 4.335 4.386 4.901 4.932 5.003 5.012 + 5.075 5.078 5.135 5.151 5.212 5.254 5.296 5.343 + 5.365 5.448 5.500 5.530 5.688 5.772 5.893 6.192 + 6.381 6.495 6.762 6.812 6.888 6.973 7.075 7.094 + 7.122 7.155 7.287 7.420 7.493 7.547 24.138 24.297 + 49.754 49.869 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.221772 0.083940 + 2 H 0.156848 0.105501 + 3 C -0.031780 0.355010 + 4 H 0.144761 -0.064506 + 5 C -0.416212 0.486712 + 6 O -0.288710 0.042437 + 7 H 0.185680 0.001922 + 8 H 0.179446 -0.010332 + 9 H 0.291739 -0.000685 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6393 Y 2.2553 Z 0.4474 + Tot 2.3865 + Quadrupole Moments (Debye-Ang) + XX -27.4906 XY 1.0208 YY -24.1434 + XZ -1.9891 YZ -1.4218 ZZ -24.7793 + Octopole Moments (Debye-Ang^2) + XXX 4.8206 XXY 9.5918 XYY 0.3850 + YYY -6.3949 XXZ -1.0633 XYZ 0.9028 + YYZ 0.3672 XZZ 0.3918 YZZ -0.5846 + ZZZ 1.0956 + Hexadecapole Moments (Debye-Ang^3) + XXXX -329.0750 XXXY 4.2314 XXYY -70.6967 + XYYY 2.8112 YYYY -97.2208 XXXZ 2.0139 + XXYZ -3.9656 XYYZ 0.1218 YYYZ -2.9575 + XXZZ -57.8935 XYZZ -0.5354 YYZZ -22.8869 + XZZZ 2.1561 YZZZ -1.0861 ZZZZ -37.5046 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.9644744 -2.3308675 -0.4419786 -0.0395197 1.7565603 6.6147016 + 2 11.8943609 -2.1319772 -9.4286494 -1.3073100 -4.0108473 5.4276149 + 3 -2.6533641 1.5192707 1.3755222 -0.3905547 -0.6192417 3.7504377 + 7 8 9 + 1 0.8546405 1.9388167 -2.3878789 + 2 -1.0163437 -2.4072207 2.9803724 + 3 -3.4208395 2.0808688 -1.6420993 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005337 -0.0000563 -0.0038951 0.0069066 -0.0044118 0.0004960 + 2 -0.0008808 -0.0002066 0.0020104 -0.0001873 -0.0014849 0.0008331 + 3 0.0001395 0.0000398 -0.0003128 0.0004182 -0.0002045 0.0001533 + 7 8 9 + 1 0.0003686 0.0002148 -0.0001566 + 2 0.0001593 -0.0001637 -0.0000793 + 3 -0.0001006 -0.0001851 0.0000523 + Max gradient component = 6.907E-03 + RMS gradient = 1.839E-03 + Gradient time: CPU 11.14 s wall 11.22 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.893551 Powell + 0.106449 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5340369512 -0.5930668884 0.1206056229 + 2 H 2.1026776290 1.1972488318 -0.6436288096 + 3 C 1.3433899374 0.5542575778 -0.1289344905 + 4 H 0.0375422957 0.9675300774 0.0521167223 + 5 C -1.2847580567 0.6230986047 0.1697420656 + 6 O -1.3405427567 -0.6975695256 -0.2230804787 + 7 H -1.4932178071 0.8074446665 1.2325005730 + 8 H -1.8638485831 1.2526540569 -0.5086283856 + 9 H -0.6545716536 -1.2076065697 0.2307508678 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462997008 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.941418 Powell + 0.058582 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.002586 0.008936 0.017717 0.044305 0.090189 0.091717 + 0.111833 0.131024 0.139729 0.155507 0.160021 0.160124 + 0.160367 0.160934 0.168087 0.316144 0.339172 0.346256 + 0.495564 0.538366 1.097423 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00087653 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00022410 + Calculated Step too Large. Step scaled by 0.591633 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.002657 0.000300 NO + Displacement 0.235622 0.001200 NO + Energy change -0.000134 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.272867 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5694378397 -0.5703160506 0.1726601610 + 2 H 2.0561896431 1.1852244009 -0.7174107320 + 3 C 1.3453338071 0.5623937804 -0.1171805642 + 4 H 0.0640450862 0.9645050756 0.0963329792 + 5 C -1.2805221142 0.6204109314 0.1714654566 + 6 O -1.3362971727 -0.6879124313 -0.2568654597 + 7 H -1.5128164079 0.7809335626 1.2324901525 + 8 H -1.8308649073 1.2736649216 -0.5077925673 + 9 H -0.6937978181 -1.2249133589 0.2277442613 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 115.9574026787 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2969 shell pairs + There are 17065 function pairs ( 21036 Cartesian) + Smallest overlap matrix eigenvalue = 3.73E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.990258873226 + Relative error = -0.0295185660 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4567098941 1.42E-03 Done DIIS. Switching to GDM + 2 -229.4622235936 4.61E-03 Normal BFGS step + 3 -229.4624995454 3.92E-03 Normal BFGS step + 4 -229.4625632841 3.19E-03 Normal BFGS step + 5 -229.4626098154 1.18E-03 Normal BFGS step + 6 -229.4626169322 7.54E-04 Normal BFGS step + 7 -229.4626206918 3.91E-04 Normal BFGS step + 8 -229.4626217879 2.41E-04 Normal BFGS step + 9 -229.4626221556 2.07E-04 Normal BFGS step + 10 -229.4626222453 4.03E-05 Normal BFGS step + 11 -229.4626222652 2.74E-05 Normal BFGS step + 12 -229.4626222691 5.89E-06 Normal BFGS step + 13 -229.4626222696 1.96E-06 Normal BFGS step + 14 -229.4626222696 1.07E-06 Normal BFGS step + 15 -229.4626222696 3.48E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.043533491203787E-009 + 16 -229.4626222696 1.60E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.043533491203787E-009 + 17 -229.4626222696 5.34E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.043533491203787E-009 + 18 -229.4626222696 1.94E-08 Normal BFGS step + 19 -229.4626222696 7.50E-09 Convergence criterion met + --------------------------------------- + = 0.7608 + SCF time: CPU 132.66 s wall 135.50 s + SCF energy in the final basis set = -229.4626222696 + Total energy in the final basis set = -229.4626222696 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.608 -19.586 -10.608 -10.558 -1.205 -1.162 -0.784 -0.712 + -0.629 -0.586 -0.561 -0.534 -0.509 -0.483 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.025 -0.021 -0.007 -0.001 0.013 0.031 0.039 0.055 + 0.062 0.081 0.098 0.103 0.127 0.130 0.168 0.173 + 0.179 0.199 0.211 0.227 0.240 0.256 0.270 0.287 + 0.290 0.295 0.320 0.360 0.388 0.417 0.431 0.509 + 0.519 0.531 0.550 0.562 0.582 0.593 0.609 0.628 + 0.632 0.657 0.721 0.743 0.777 0.794 0.827 0.895 + 0.921 0.936 0.977 1.009 1.031 1.033 1.055 1.062 + 1.080 1.119 1.135 1.148 1.172 1.193 1.244 1.274 + 1.284 1.319 1.360 1.414 1.417 1.432 1.478 1.491 + 1.553 1.582 1.613 1.725 1.810 1.936 1.984 2.021 + 2.065 2.204 2.242 2.260 2.391 2.424 2.449 2.501 + 2.655 2.752 2.776 2.826 2.869 2.912 2.964 3.002 + 3.021 3.075 3.087 3.117 3.144 3.165 3.201 3.231 + 3.274 3.310 3.335 3.367 3.429 3.468 3.493 3.521 + 3.557 3.619 3.678 3.729 3.757 3.779 3.804 3.865 + 3.996 4.002 4.028 4.081 4.095 4.097 4.180 4.210 + 4.257 4.322 4.367 4.880 4.924 4.977 5.015 5.075 + 5.084 5.130 5.143 5.195 5.236 5.290 5.358 5.371 + 5.439 5.481 5.517 5.711 5.770 5.901 6.199 6.375 + 6.495 6.765 6.808 6.893 6.965 7.077 7.097 7.119 + 7.151 7.286 7.427 7.502 7.552 24.132 24.294 49.748 + 49.867 + + Beta MOs + -- Occupied -- +-19.605 -19.583 -10.598 -10.546 -1.197 -1.155 -0.770 -0.694 + -0.615 -0.570 -0.551 -0.528 -0.498 -0.463 -0.410 -0.351 + -- Virtual -- + -0.050 -0.030 -0.019 -0.010 -0.005 0.011 0.024 0.035 + 0.051 0.061 0.077 0.092 0.101 0.123 0.126 0.168 + 0.173 0.183 0.200 0.212 0.229 0.239 0.256 0.272 + 0.289 0.295 0.300 0.324 0.361 0.391 0.420 0.434 + 0.516 0.522 0.536 0.558 0.567 0.591 0.601 0.613 + 0.633 0.637 0.678 0.726 0.753 0.783 0.797 0.835 + 0.900 0.926 0.941 0.982 1.012 1.035 1.037 1.060 + 1.067 1.082 1.123 1.143 1.150 1.175 1.196 1.252 + 1.277 1.294 1.329 1.367 1.422 1.427 1.441 1.486 + 1.503 1.556 1.585 1.643 1.730 1.816 1.937 1.991 + 2.026 2.069 2.201 2.249 2.264 2.404 2.428 2.458 + 2.521 2.673 2.768 2.785 2.856 2.901 2.913 2.981 + 3.024 3.031 3.085 3.128 3.142 3.176 3.178 3.235 + 3.248 3.309 3.342 3.354 3.397 3.474 3.502 3.525 + 3.540 3.594 3.654 3.702 3.737 3.781 3.803 3.822 + 3.884 3.981 3.999 4.036 4.081 4.088 4.105 4.182 + 4.240 4.265 4.336 4.386 4.915 4.935 5.004 5.016 + 5.080 5.087 5.136 5.152 5.208 5.253 5.294 5.347 + 5.369 5.446 5.493 5.530 5.696 5.771 5.895 6.193 + 6.384 6.496 6.767 6.807 6.889 6.964 7.074 7.094 + 7.119 7.151 7.287 7.420 7.494 7.543 24.138 24.299 + 49.751 49.872 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.229421 0.078369 + 2 H 0.150132 0.098832 + 3 C -0.027894 0.335899 + 4 H 0.148495 -0.058444 + 5 C -0.417081 0.511859 + 6 O -0.285493 0.044590 + 7 H 0.187746 0.001384 + 8 H 0.180128 -0.011784 + 9 H 0.293388 -0.000706 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3711 Y 2.1725 Z 0.4269 + Tot 2.2449 + Quadrupole Moments (Debye-Ang) + XX -27.7639 XY 1.1529 YY -23.9207 + XZ -2.3051 YZ -1.4729 ZZ -24.8316 + Octopole Moments (Debye-Ang^2) + XXX 3.2272 XXY 9.1068 XYY -0.2848 + YYY -7.1892 XXZ -1.1853 XYZ 1.1053 + YYZ 0.1825 XZZ 0.0524 YZZ -0.6598 + ZZZ 0.6759 + Hexadecapole Moments (Debye-Ang^3) + XXXX -333.7009 XXXY 4.2347 XXYY -70.6922 + XYYY 2.6584 YYYY -95.4880 XXXZ -0.8540 + XXYZ -3.9475 XYYZ -0.7070 YYYZ -2.9326 + XXZZ -58.4227 XYZZ -0.5332 YYZZ -22.8938 + XZZZ -0.0585 YZZZ -0.9822 ZZZZ -39.1000 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.2298605 -2.2227673 -0.3129267 0.1729428 1.6492477 6.3797866 + 2 11.6764757 -2.0693859 -9.2774990 -1.2831012 -3.9888280 5.3034227 + 3 -3.1461835 1.7794111 1.5854834 -0.5442557 -0.7331197 4.1599168 + 7 8 9 + 1 0.9231168 1.8587770 -2.2183163 + 2 -0.9376352 -2.4894512 3.0660021 + 3 -3.4323624 2.0764987 -1.7453887 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004831 -0.0000716 -0.0013652 0.0023304 -0.0011557 -0.0002333 + 2 -0.0003324 -0.0003806 0.0013573 -0.0003734 -0.0004228 0.0004640 + 3 0.0002892 -0.0002310 -0.0007950 0.0017251 -0.0007233 0.0000285 + 7 8 9 + 1 -0.0000092 0.0000892 -0.0000677 + 2 0.0000612 -0.0001851 -0.0001882 + 3 -0.0001955 -0.0001097 0.0000117 + Max gradient component = 2.330E-03 + RMS gradient = 7.688E-04 + Gradient time: CPU 11.10 s wall 11.14 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.916351 Powell + 0.083649 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5694378397 -0.5703160506 0.1726601610 + 2 H 2.0561896431 1.1852244009 -0.7174107320 + 3 C 1.3453338071 0.5623937804 -0.1171805642 + 4 H 0.0640450862 0.9645050756 0.0963329792 + 5 C -1.2805221142 0.6204109314 0.1714654566 + 6 O -1.3362971727 -0.6879124313 -0.2568654597 + 7 H -1.5128164079 0.7809335626 1.2324901525 + 8 H -1.8308649073 1.2736649216 -0.5077925673 + 9 H -0.6937978181 -1.2249133589 0.2277442613 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462622270 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.931938 Powell + 0.068062 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.002135 0.008983 0.018313 0.044314 0.090539 0.091730 + 0.111873 0.131288 0.139730 0.155761 0.160045 0.160169 + 0.160439 0.161343 0.168161 0.316145 0.339180 0.346258 + 0.495566 0.538370 1.097426 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00057042 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00004084 + Calculated Step too Large. Step scaled by 0.651188 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.001273 0.000300 NO + Displacement 0.241708 0.001200 NO + Energy change 0.000375 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.201225 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5925437238 -0.5624150462 0.1771022999 + 2 H 2.0148583808 1.1895943905 -0.7536949489 + 3 C 1.3421133590 0.5656219091 -0.1133371725 + 4 H 0.0963437954 0.9565496500 0.1395186253 + 5 C -1.2801393881 0.6182705318 0.1709021054 + 6 O -1.3205965782 -0.6816198964 -0.2782399298 + 7 H -1.5357836951 0.7676542768 1.2277924565 + 8 H -1.7988144814 1.2866276172 -0.5180387216 + 9 H -0.7298171604 -1.2362926012 0.2494389728 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 115.9092436444 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2971 shell pairs + There are 17079 function pairs ( 21050 Cartesian) + Smallest overlap matrix eigenvalue = 3.77E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.993499455289 + Relative error = -0.0196986203 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4604542176 9.09E-04 Done DIIS. Switching to GDM + 2 -229.4621391476 6.03E-03 Normal BFGS step + 3 -229.4623196421 3.70E-03 Normal BFGS step + 4 -229.4623857618 1.95E-03 Normal BFGS step + 5 -229.4624080875 1.19E-03 Normal BFGS step + 6 -229.4624131244 3.23E-04 Normal BFGS step + 7 -229.4624148676 1.96E-04 Normal BFGS step + 8 -229.4624151112 1.36E-04 Normal BFGS step + 9 -229.4624152089 9.74E-05 Normal BFGS step + 10 -229.4624152444 3.81E-05 Normal BFGS step + 11 -229.4624152580 1.69E-05 Normal BFGS step + 12 -229.4624152605 5.12E-06 Normal BFGS step + 13 -229.4624152609 2.34E-06 Normal BFGS step + 14 -229.4624152610 9.54E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.105872910606154E-009 + 15 -229.4624152609 4.22E-07 Normal BFGS step + 16 -229.4624152610 2.20E-07 Normal BFGS step + 17 -229.4624152610 5.94E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.105872910606154E-009 + 18 -229.4624152610 2.25E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.105872910606154E-009 + 19 -229.4624152610 7.97E-09 Convergence criterion met + --------------------------------------- + = 0.7611 + SCF time: CPU 132.91 s wall 135.88 s + SCF energy in the final basis set = -229.4624152610 + Total energy in the final basis set = -229.4624152610 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.602 -19.590 -10.604 -10.560 -1.200 -1.166 -0.786 -0.710 + -0.628 -0.587 -0.559 -0.537 -0.506 -0.481 -0.424 -0.382 + -0.241 + -- Virtual -- + -0.025 -0.020 -0.008 0.000 0.013 0.032 0.039 0.054 + 0.063 0.080 0.097 0.102 0.127 0.130 0.167 0.174 + 0.178 0.198 0.210 0.227 0.237 0.261 0.270 0.285 + 0.290 0.295 0.315 0.360 0.387 0.413 0.433 0.510 + 0.517 0.536 0.549 0.563 0.581 0.590 0.609 0.625 + 0.631 0.656 0.726 0.747 0.776 0.792 0.832 0.889 + 0.918 0.941 0.983 1.006 1.029 1.032 1.057 1.067 + 1.083 1.119 1.138 1.149 1.168 1.187 1.245 1.272 + 1.286 1.316 1.357 1.407 1.417 1.431 1.480 1.492 + 1.552 1.582 1.612 1.731 1.810 1.933 1.979 2.023 + 2.058 2.200 2.245 2.259 2.387 2.419 2.450 2.503 + 2.653 2.755 2.764 2.829 2.875 2.914 2.960 2.995 + 3.021 3.068 3.083 3.118 3.150 3.166 3.200 3.231 + 3.269 3.298 3.322 3.358 3.427 3.470 3.500 3.528 + 3.562 3.616 3.672 3.725 3.759 3.779 3.802 3.858 + 3.985 4.005 4.024 4.070 4.089 4.105 4.165 4.208 + 4.257 4.327 4.371 4.853 4.932 4.974 5.019 5.082 + 5.087 5.131 5.142 5.194 5.231 5.287 5.365 5.373 + 5.434 5.473 5.520 5.716 5.767 5.905 6.201 6.380 + 6.496 6.771 6.808 6.897 6.959 7.074 7.101 7.116 + 7.146 7.289 7.427 7.505 7.550 24.132 24.299 49.746 + 49.873 + + Beta MOs + -- Occupied -- +-19.599 -19.587 -10.595 -10.548 -1.193 -1.158 -0.771 -0.694 + -0.616 -0.571 -0.550 -0.530 -0.494 -0.462 -0.413 -0.350 + -- Virtual -- + -0.048 -0.030 -0.018 -0.011 -0.005 0.011 0.025 0.035 + 0.050 0.062 0.076 0.091 0.100 0.123 0.126 0.168 + 0.173 0.182 0.199 0.212 0.230 0.237 0.260 0.273 + 0.289 0.295 0.301 0.320 0.362 0.391 0.417 0.437 + 0.516 0.520 0.541 0.558 0.570 0.591 0.599 0.614 + 0.632 0.636 0.677 0.731 0.758 0.782 0.795 0.842 + 0.895 0.923 0.947 0.988 1.009 1.034 1.036 1.063 + 1.072 1.085 1.123 1.146 1.152 1.173 1.191 1.255 + 1.275 1.296 1.328 1.365 1.416 1.429 1.441 1.490 + 1.505 1.554 1.586 1.643 1.737 1.817 1.935 1.987 + 2.027 2.063 2.199 2.252 2.265 2.401 2.427 2.458 + 2.525 2.681 2.767 2.790 2.865 2.914 2.918 2.979 + 3.025 3.031 3.085 3.136 3.146 3.180 3.188 3.235 + 3.254 3.306 3.333 3.352 3.393 3.478 3.508 3.539 + 3.549 3.604 3.656 3.704 3.743 3.780 3.807 3.826 + 3.880 3.996 4.019 4.035 4.084 4.098 4.118 4.172 + 4.242 4.280 4.348 4.397 4.928 4.949 5.004 5.022 + 5.083 5.103 5.141 5.159 5.207 5.253 5.293 5.355 + 5.375 5.444 5.485 5.533 5.711 5.773 5.898 6.196 + 6.392 6.497 6.773 6.807 6.893 6.958 7.073 7.098 + 7.115 7.147 7.291 7.421 7.498 7.540 24.139 24.304 + 49.749 49.877 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.238907 0.067051 + 2 H 0.144531 0.088750 + 3 C -0.026066 0.304780 + 4 H 0.150684 -0.049271 + 5 C -0.416618 0.552621 + 6 O -0.278874 0.049822 + 7 H 0.188963 0.000684 + 8 H 0.180746 -0.013434 + 9 H 0.295540 -0.001003 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0615 Y 2.1290 Z 0.4990 + Tot 2.1876 + Quadrupole Moments (Debye-Ang) + XX -27.9824 XY 1.3284 YY -23.7604 + XZ -2.4263 YZ -1.5850 ZZ -24.7995 + Octopole Moments (Debye-Ang^2) + XXX 1.5948 XXY 8.6727 XYY -0.9255 + YYY -7.5350 XXZ -0.9226 XYZ 1.2573 + YYZ 0.3351 XZZ -0.3083 YZZ -0.6999 + ZZZ 0.8897 + Hexadecapole Moments (Debye-Ang^3) + XXXX -336.2573 XXXY 4.9108 XXYY -70.5006 + XYYY 3.0334 YYYY -94.5511 XXXZ -1.5982 + XXYZ -3.9991 XYYZ -0.9782 YYYZ -3.2119 + XXZZ -58.4586 XYZZ -0.4563 YYZZ -22.8220 + XZZZ -0.6765 YZZZ -1.0847 ZZZZ -39.8203 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.4531397 -2.1386258 -0.3016244 0.4928808 1.5735808 6.0796137 + 2 11.5778772 -2.0688417 -9.1716174 -1.2408001 -4.0140352 5.2562961 + 3 -3.1568921 1.9189151 1.5535383 -0.7276397 -0.8462783 4.5165628 + 7 8 9 + 1 0.9870703 1.7806183 -2.0203740 + 2 -0.9058566 -2.5534966 3.1204743 + 3 -3.4395282 2.1076397 -1.9263177 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007242 -0.0004153 0.0029224 -0.0049274 0.0039161 0.0000627 + 2 0.0011874 -0.0002061 -0.0006111 -0.0014155 0.0015809 -0.0004770 + 3 -0.0000543 -0.0006903 -0.0011273 0.0034002 -0.0013359 -0.0004673 + 7 8 9 + 1 -0.0003245 -0.0002173 -0.0002923 + 2 0.0001565 -0.0000899 -0.0001252 + 3 -0.0000097 -0.0000306 0.0003151 + Max gradient component = 4.927E-03 + RMS gradient = 1.623E-03 + Gradient time: CPU 11.04 s wall 11.17 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.960316 Powell + 0.039684 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 13 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5925437238 -0.5624150462 0.1771022999 + 2 H 2.0148583808 1.1895943905 -0.7536949489 + 3 C 1.3421133590 0.5656219091 -0.1133371725 + 4 H 0.0963437954 0.9565496500 0.1395186253 + 5 C -1.2801393881 0.6182705318 0.1709021054 + 6 O -1.3205965782 -0.6816198964 -0.2782399298 + 7 H -1.5357836951 0.7676542768 1.2277924565 + 8 H -1.7988144814 1.2866276172 -0.5180387216 + 9 H -0.7298171604 -1.2362926012 0.2494389728 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462415261 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.996474 Powell + 0.003526 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.006560 0.009082 0.018442 0.045030 0.090539 0.091727 + 0.111925 0.132590 0.139731 0.155760 0.160047 0.160169 + 0.160444 0.161489 0.168165 0.316146 0.339181 0.346258 + 0.495564 0.538370 1.097376 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00004464 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00022098 + Step Taken. Stepsize is 0.105753 + + Maximum Tolerance Cnvgd? + Gradient 0.002086 0.000300 NO + Displacement 0.079547 0.001200 NO + Energy change 0.000207 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.107379 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5856866856 -0.5690861062 0.1620368448 + 2 H 2.0404576725 1.1979827274 -0.7238565211 + 3 C 1.3415967307 0.5610095815 -0.1254639947 + 4 H 0.0922617856 0.9576770196 0.1202266586 + 5 C -1.2862885902 0.6184878479 0.1705706492 + 6 O -1.3259391956 -0.6852306706 -0.2677843767 + 7 H -1.5296141841 0.7750268717 1.2294562957 + 8 H -1.8158260977 1.2794207423 -0.5173903877 + 9 H -0.7216268509 -1.2312971821 0.2536485193 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 115.8761649998 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2968 shell pairs + There are 17046 function pairs ( 21011 Cartesian) + Smallest overlap matrix eigenvalue = 3.79E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4619066510 2.94E-04 Done DIIS. Switching to GDM + 2 -229.4624943618 3.00E-03 Normal BFGS step + 3 -229.4625351271 2.37E-03 Normal BFGS step + 4 -229.4625525362 1.38E-03 Normal BFGS step + 5 -229.4625648909 6.03E-04 Normal BFGS step + 6 -229.4625670625 3.35E-04 Normal BFGS step + 7 -229.4625679446 1.18E-04 Normal BFGS step + 8 -229.4625681513 6.74E-05 Normal BFGS step + 9 -229.4625681731 3.32E-05 Normal BFGS step + 10 -229.4625681783 6.00E-06 Normal BFGS step + 11 -229.4625681790 4.65E-06 Normal BFGS step + 12 -229.4625681791 1.24E-06 Normal BFGS step + 13 -229.4625681791 4.35E-07 Normal BFGS step + 14 -229.4625681791 1.37E-07 Normal BFGS step + 15 -229.4625681792 5.36E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 9.705198450449259E-010 + 16 -229.4625681792 2.51E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 9.705198450449259E-010 + 17 -229.4625681791 1.18E-08 Normal BFGS step + 18 -229.4625681792 3.50E-09 Convergence criterion met + --------------------------------------- + = 0.7603 + SCF time: CPU 126.41 s wall 128.60 s + SCF energy in the final basis set = -229.4625681792 + Total energy in the final basis set = -229.4625681792 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.603 -19.589 -10.605 -10.559 -1.201 -1.165 -0.785 -0.710 + -0.628 -0.587 -0.559 -0.537 -0.506 -0.482 -0.423 -0.382 + -0.241 + -- Virtual -- + -0.025 -0.020 -0.008 0.000 0.013 0.031 0.039 0.054 + 0.063 0.080 0.098 0.102 0.127 0.130 0.167 0.174 + 0.179 0.198 0.210 0.228 0.237 0.258 0.270 0.285 + 0.290 0.296 0.316 0.361 0.387 0.414 0.434 0.509 + 0.517 0.534 0.551 0.561 0.582 0.590 0.609 0.626 + 0.631 0.656 0.726 0.745 0.778 0.790 0.828 0.893 + 0.920 0.940 0.978 1.008 1.030 1.032 1.057 1.062 + 1.083 1.117 1.136 1.150 1.169 1.188 1.245 1.271 + 1.285 1.317 1.358 1.408 1.416 1.432 1.479 1.491 + 1.552 1.585 1.612 1.729 1.810 1.937 1.978 2.019 + 2.059 2.202 2.244 2.261 2.389 2.419 2.451 2.506 + 2.657 2.751 2.767 2.828 2.873 2.913 2.960 2.995 + 3.020 3.069 3.082 3.119 3.147 3.166 3.199 3.235 + 3.266 3.300 3.323 3.354 3.427 3.467 3.499 3.526 + 3.560 3.616 3.670 3.726 3.760 3.779 3.802 3.860 + 3.983 4.002 4.024 4.067 4.088 4.102 4.167 4.208 + 4.255 4.329 4.373 4.847 4.932 4.974 5.015 5.082 + 5.087 5.131 5.140 5.196 5.232 5.288 5.363 5.371 + 5.434 5.474 5.519 5.717 5.767 5.904 6.199 6.381 + 6.496 6.769 6.809 6.897 6.961 7.075 7.098 7.115 + 7.147 7.291 7.427 7.505 7.550 24.133 24.298 49.746 + 49.872 + + Beta MOs + -- Occupied -- +-19.600 -19.586 -10.595 -10.547 -1.193 -1.158 -0.770 -0.694 + -0.615 -0.571 -0.549 -0.530 -0.495 -0.462 -0.413 -0.350 + -- Virtual -- + -0.048 -0.030 -0.018 -0.011 -0.005 0.011 0.024 0.035 + 0.050 0.062 0.076 0.092 0.100 0.123 0.126 0.168 + 0.173 0.183 0.199 0.212 0.230 0.237 0.258 0.274 + 0.289 0.296 0.300 0.321 0.362 0.391 0.419 0.438 + 0.516 0.521 0.539 0.559 0.567 0.592 0.600 0.614 + 0.633 0.636 0.677 0.731 0.754 0.784 0.794 0.837 + 0.899 0.925 0.946 0.983 1.011 1.035 1.036 1.063 + 1.067 1.085 1.121 1.144 1.152 1.174 1.193 1.256 + 1.275 1.295 1.329 1.366 1.416 1.428 1.442 1.488 + 1.505 1.555 1.588 1.643 1.734 1.817 1.939 1.987 + 2.024 2.064 2.202 2.251 2.266 2.404 2.427 2.459 + 2.527 2.683 2.766 2.789 2.864 2.910 2.920 2.980 + 3.025 3.032 3.087 3.135 3.147 3.178 3.186 3.236 + 3.255 3.303 3.334 3.353 3.390 3.478 3.505 3.537 + 3.546 3.604 3.655 3.702 3.744 3.784 3.806 3.825 + 3.883 3.995 4.015 4.035 4.084 4.095 4.114 4.174 + 4.243 4.278 4.350 4.400 4.929 4.946 5.004 5.018 + 5.082 5.104 5.141 5.157 5.208 5.253 5.293 5.355 + 5.370 5.444 5.486 5.532 5.712 5.774 5.898 6.194 + 6.393 6.496 6.771 6.808 6.893 6.960 7.074 7.095 + 7.115 7.148 7.293 7.420 7.498 7.541 24.139 24.303 + 49.749 49.877 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.238486 0.064721 + 2 H 0.147006 0.088397 + 3 C -0.026476 0.301762 + 4 H 0.148484 -0.049860 + 5 C -0.416262 0.558087 + 6 O -0.278659 0.050495 + 7 H 0.188352 0.001162 + 8 H 0.180562 -0.013727 + 9 H 0.295479 -0.001036 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1313 Y 2.1574 Z 0.5096 + Tot 2.2207 + Quadrupole Moments (Debye-Ang) + XX -27.9395 XY 1.3131 YY -23.8178 + XZ -2.3344 YZ -1.5591 ZZ -24.7630 + Octopole Moments (Debye-Ang^2) + XXX 2.0989 XXY 8.8955 XYY -0.6921 + YYY -7.2337 XXZ -0.8927 XYZ 1.2327 + YYZ 0.4560 XZZ -0.1730 YZZ -0.6711 + ZZZ 1.1326 + Hexadecapole Moments (Debye-Ang^3) + XXXX -336.7794 XXXY 4.9979 XXYY -70.7105 + XYYY 3.1444 YYYY -95.0025 XXXZ -0.5635 + XXYZ -3.9880 XYYZ -0.6637 YYYZ -3.1102 + XXZZ -58.5226 XYZZ -0.4518 YYZZ -22.7846 + XZZZ 0.1902 YZZZ -1.0114 ZZZZ -39.2152 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.3929808 -2.2067484 -0.2926753 0.5048078 1.5642781 6.1383826 + 2 11.6120926 -2.1064481 -9.1514025 -1.2550572 -4.0362277 5.3038930 + 3 -3.0917622 1.7947270 1.6353172 -0.7033782 -0.7911858 4.4002178 + 7 8 9 + 1 0.9456999 1.8140365 -2.0748004 + 2 -0.9319531 -2.5251233 3.0902263 + 3 -3.4414230 2.1071284 -1.9096412 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004713 -0.0002380 0.0034691 -0.0060411 0.0041922 -0.0000213 + 2 0.0012070 0.0000226 -0.0015300 -0.0006664 0.0016210 -0.0007104 + 3 0.0001450 -0.0003603 -0.0021417 0.0040980 -0.0016292 -0.0004147 + 7 8 9 + 1 -0.0002916 -0.0002948 -0.0003034 + 2 0.0001802 -0.0000701 -0.0000539 + 3 0.0000412 -0.0000500 0.0003118 + Max gradient component = 6.041E-03 + RMS gradient = 1.910E-03 + Gradient time: CPU 11.05 s wall 11.15 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.842464 Powell + 0.157536 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 14 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5856866856 -0.5690861062 0.1620368448 + 2 H 2.0404576725 1.1979827274 -0.7238565211 + 3 C 1.3415967307 0.5610095815 -0.1254639947 + 4 H 0.0922617856 0.9576770196 0.1202266586 + 5 C -1.2862885902 0.6184878479 0.1705706492 + 6 O -1.3259391956 -0.6852306706 -0.2677843767 + 7 H -1.5296141841 0.7750268717 1.2294562957 + 8 H -1.8158260977 1.2794207423 -0.5173903877 + 9 H -0.7216268509 -1.2312971821 0.2536485193 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462568179 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.941768 Powell + 0.058232 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.000785 0.009166 0.011842 0.039860 0.089062 0.091773 + 0.110176 0.118764 0.139724 0.155821 0.160057 0.160115 + 0.160443 0.161269 0.167800 0.316144 0.339174 0.346252 + 0.495307 0.538370 1.096674 +**WARNING** Hessian does not have the Desired Local Structure + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00178614 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00040397 + Calculated Step too Large. Step scaled by 0.223382 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.002776 0.000300 NO + Displacement 0.268822 0.001200 NO + Energy change -0.000153 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.212671 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.6250990694 -0.5620093597 0.1556128475 + 2 H 1.9991996498 1.2109713802 -0.7568553813 + 3 C 1.3475253175 0.5636417628 -0.1187887068 + 4 H 0.1087930590 0.9426132672 0.1690545089 + 5 C -1.2798576735 0.6167095229 0.1703944390 + 6 O -1.3266939156 -0.6832367577 -0.2770027107 + 7 H -1.5553076630 0.7730440994 1.2212184047 + 8 H -1.7748207844 1.2895606294 -0.5316378900 + 9 H -0.7632291034 -1.2473037128 0.2694481760 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 115.5578373678 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2968 shell pairs + There are 17056 function pairs ( 21021 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.992806067527 + Relative error = -0.0217997954 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4589872952 9.53E-04 Done DIIS. Switching to GDM + 2 -229.4620595372 3.35E-03 Normal BFGS step + 3 -229.4621717280 2.45E-03 Normal BFGS step + 4 -229.4621975780 1.48E-03 Normal BFGS step + 5 -229.4622133053 1.04E-03 Normal BFGS step + 6 -229.4622176846 5.33E-04 Normal BFGS step + 7 -229.4622199171 2.49E-04 Normal BFGS step + 8 -229.4622203890 1.08E-04 Normal BFGS step + 9 -229.4622205434 9.44E-05 Normal BFGS step + 10 -229.4622205679 2.92E-05 Normal BFGS step + 11 -229.4622205758 1.34E-05 Normal BFGS step + 12 -229.4622205767 2.89E-06 Normal BFGS step + 13 -229.4622205768 1.46E-06 Normal BFGS step + 14 -229.4622205768 4.13E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.403935584789242E-009 + 15 -229.4622205768 1.59E-07 Normal BFGS step + 16 -229.4622205768 7.88E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.403935584789242E-009 + 17 -229.4622205768 3.70E-08 Normal BFGS step + 18 -229.4622205768 8.48E-09 Convergence criterion met + --------------------------------------- + = 0.7609 + SCF time: CPU 126.70 s wall 129.36 s + SCF energy in the final basis set = -229.4622205768 + Total energy in the final basis set = -229.4622205768 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.601 -19.591 -10.603 -10.560 -1.199 -1.167 -0.786 -0.710 + -0.626 -0.588 -0.558 -0.538 -0.505 -0.481 -0.424 -0.381 + -0.241 + -- Virtual -- + -0.025 -0.019 -0.009 0.000 0.013 0.032 0.039 0.054 + 0.063 0.079 0.097 0.101 0.127 0.130 0.166 0.175 + 0.178 0.197 0.210 0.226 0.235 0.260 0.272 0.285 + 0.291 0.296 0.312 0.361 0.386 0.410 0.436 0.510 + 0.515 0.535 0.551 0.563 0.582 0.586 0.610 0.624 + 0.632 0.656 0.729 0.748 0.775 0.790 0.834 0.888 + 0.918 0.945 0.985 1.006 1.028 1.033 1.052 1.073 + 1.085 1.115 1.138 1.148 1.167 1.178 1.244 1.270 + 1.287 1.315 1.356 1.402 1.417 1.431 1.480 1.493 + 1.551 1.585 1.612 1.733 1.812 1.930 1.978 2.016 + 2.054 2.198 2.244 2.258 2.384 2.417 2.452 2.505 + 2.653 2.755 2.761 2.829 2.875 2.914 2.960 2.996 + 3.019 3.065 3.080 3.117 3.152 3.164 3.195 3.234 + 3.265 3.298 3.316 3.354 3.428 3.468 3.501 3.531 + 3.564 3.615 3.665 3.723 3.758 3.778 3.803 3.854 + 3.980 4.007 4.023 4.066 4.089 4.109 4.159 4.206 + 4.258 4.324 4.369 4.841 4.934 4.973 5.018 5.083 + 5.088 5.131 5.140 5.193 5.228 5.286 5.367 5.373 + 5.431 5.469 5.521 5.720 5.766 5.906 6.202 6.383 + 6.496 6.771 6.807 6.897 6.953 7.073 7.101 7.114 + 7.144 7.288 7.429 7.506 7.549 24.132 24.300 49.745 + 49.875 + + Beta MOs + -- Occupied -- +-19.598 -19.588 -10.594 -10.548 -1.191 -1.159 -0.771 -0.694 + -0.615 -0.571 -0.549 -0.531 -0.493 -0.463 -0.414 -0.349 + -- Virtual -- + -0.048 -0.030 -0.017 -0.011 -0.005 0.012 0.025 0.035 + 0.050 0.062 0.075 0.091 0.099 0.123 0.126 0.167 + 0.173 0.182 0.199 0.212 0.228 0.236 0.260 0.274 + 0.289 0.296 0.301 0.317 0.363 0.390 0.416 0.440 + 0.516 0.520 0.540 0.559 0.570 0.592 0.596 0.615 + 0.631 0.637 0.678 0.734 0.759 0.781 0.793 0.843 + 0.894 0.923 0.951 0.989 1.009 1.033 1.037 1.058 + 1.077 1.087 1.119 1.146 1.151 1.172 1.182 1.255 + 1.275 1.297 1.326 1.365 1.410 1.429 1.441 1.490 + 1.506 1.553 1.589 1.642 1.738 1.819 1.933 1.987 + 2.020 2.059 2.197 2.249 2.264 2.399 2.427 2.460 + 2.527 2.682 2.765 2.790 2.868 2.913 2.920 2.979 + 3.026 3.031 3.084 3.134 3.145 3.177 3.192 3.230 + 3.259 3.300 3.333 3.350 3.391 3.479 3.508 3.540 + 3.551 3.609 3.656 3.699 3.742 3.776 3.809 3.829 + 3.877 3.993 4.027 4.033 4.085 4.098 4.123 4.168 + 4.241 4.284 4.346 4.395 4.924 4.950 5.004 5.020 + 5.084 5.105 5.142 5.159 5.205 5.250 5.291 5.357 + 5.375 5.442 5.482 5.534 5.716 5.774 5.899 6.197 + 6.395 6.496 6.773 6.806 6.894 6.952 7.073 7.098 + 7.113 7.145 7.289 7.422 7.500 7.539 24.138 24.304 + 49.748 49.879 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.239924 0.065693 + 2 H 0.143111 0.086076 + 3 C -0.024214 0.298566 + 4 H 0.149822 -0.048818 + 5 C -0.417303 0.562205 + 6 O -0.277065 0.050427 + 7 H 0.188588 0.000949 + 8 H 0.180871 -0.014152 + 9 H 0.296114 -0.000947 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0478 Y 2.1148 Z 0.5575 + Tot 2.1876 + Quadrupole Moments (Debye-Ang) + XX -28.1962 XY 1.4711 YY -23.6686 + XZ -2.4179 YZ -1.6824 ZZ -24.7478 + Octopole Moments (Debye-Ang^2) + XXX 0.6960 XXY 8.6524 XYY -1.2079 + YYY -7.5213 XXZ -0.5980 XYZ 1.2866 + YYZ 0.5448 XZZ -0.5347 YZZ -0.7075 + ZZZ 1.2419 + Hexadecapole Moments (Debye-Ang^3) + XXXX -342.4910 XXXY 5.3999 XXYY -71.1553 + XYYY 3.3738 YYYY -94.3946 XXXZ -0.9670 + XXYZ -4.1118 XYYZ -0.8692 YYYZ -3.4709 + XXZZ -59.0780 XYZZ -0.4683 YYZZ -22.7392 + XZZZ -0.0348 YZZZ -1.1967 ZZZZ -39.6750 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.6435204 -2.0805589 -0.0872533 0.5384402 1.4980028 5.9422233 + 2 11.5652123 -2.1326776 -9.1042131 -1.2170384 -3.9858891 5.2207414 + 3 -2.9723240 1.9086846 1.5167669 -0.8638395 -0.8829299 4.5768813 + 7 8 9 + 1 1.0288017 1.7140029 -1.9101382 + 2 -0.9280996 -2.5643674 3.1463316 + 3 -3.4161091 2.1482651 -2.0153956 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005136 -0.0004131 0.0037076 -0.0064457 0.0048242 -0.0002652 + 2 0.0011620 -0.0000406 -0.0012171 -0.0009433 0.0014512 -0.0004824 + 3 0.0004295 -0.0002027 -0.0032379 0.0051643 -0.0020657 -0.0003687 + 7 8 9 + 1 -0.0002272 -0.0004013 -0.0002656 + 2 0.0002837 -0.0001283 -0.0000850 + 3 0.0000078 -0.0000841 0.0003576 + Max gradient component = 6.446E-03 + RMS gradient = 2.173E-03 + Gradient time: CPU 10.99 s wall 11.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.843722 Powell + 0.156278 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 15 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.6250990694 -0.5620093597 0.1556128475 + 2 H 1.9991996498 1.2109713802 -0.7568553813 + 3 C 1.3475253175 0.5636417628 -0.1187887068 + 4 H 0.1087930590 0.9426132672 0.1690545089 + 5 C -1.2798576735 0.6167095229 0.1703944390 + 6 O -1.3266939156 -0.6832367577 -0.2770027107 + 7 H -1.5553076630 0.7730440994 1.2212184047 + 8 H -1.7748207844 1.2895606294 -0.5316378900 + 9 H -0.7632291034 -1.2473037128 0.2694481760 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462220577 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.999361 Powell + 0.000639 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.000763 0.009147 0.011771 0.039839 0.089043 0.091775 + 0.110139 0.118667 0.139726 0.155815 0.160057 0.160116 + 0.160444 0.161269 0.167796 0.316144 0.339174 0.346252 + 0.495307 0.538369 1.096672 +**WARNING** Hessian does not have the Desired Local Structure + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00159672 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00051943 + Calculated Step too Large. Step scaled by 0.215337 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.003029 0.000300 NO + Displacement 0.263086 0.001200 NO + Energy change 0.000348 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.230685 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.6732807461 -0.5536302807 0.1364365502 + 2 H 1.9629276462 1.2361145066 -0.7738672251 + 3 C 1.3543753394 0.5661553070 -0.1174159276 + 4 H 0.1330668995 0.9182764224 0.2101739299 + 5 C -1.2775001617 0.6135925527 0.1694984993 + 6 O -1.3316801476 -0.6837976207 -0.2822240071 + 7 H -1.5793331481 0.7759302229 1.2118886671 + 8 H -1.7340896513 1.2967538113 -0.5482190473 + 9 H -0.8203395666 -1.2654040900 0.2951722480 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 115.1145812550 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2965 shell pairs + There are 17011 function pairs ( 20958 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.992464739501 + Relative error = -0.0228341227 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4588223178 1.19E-03 Done DIIS. Switching to GDM + 2 -229.4618478726 2.53E-03 Normal BFGS step + 3 -229.4619687938 2.11E-03 Normal BFGS step + 4 -229.4619867865 1.94E-03 Normal BFGS step + 5 -229.4620046975 6.43E-04 Normal BFGS step + 6 -229.4620064016 2.72E-04 Normal BFGS step + 7 -229.4620074103 2.13E-04 Normal BFGS step + 8 -229.4620076119 9.80E-05 Normal BFGS step + 9 -229.4620076820 8.52E-05 Normal BFGS step + 10 -229.4620077021 2.64E-05 Normal BFGS step + 11 -229.4620077103 1.62E-05 Normal BFGS step + 12 -229.4620077118 3.60E-06 Normal BFGS step + 13 -229.4620077120 1.98E-06 Normal BFGS step + 14 -229.4620077120 4.95E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.381828769464466E-009 + 15 -229.4620077120 2.29E-07 Normal BFGS step + 16 -229.4620077120 1.10E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.381828769464466E-009 + 17 -229.4620077120 5.26E-08 Normal BFGS step + 18 -229.4620077120 1.22E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.381828769464466E-009 + 19 -229.4620077120 6.13E-09 Convergence criterion met + --------------------------------------- + = 0.7610 + SCF time: CPU 129.26 s wall 132.16 s + SCF energy in the final basis set = -229.4620077120 + Total energy in the final basis set = -229.4620077120 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.598 -19.593 -10.601 -10.561 -1.195 -1.169 -0.787 -0.709 + -0.625 -0.588 -0.556 -0.539 -0.504 -0.481 -0.426 -0.380 + -0.240 + -- Virtual -- + -0.025 -0.018 -0.010 0.000 0.014 0.033 0.038 0.054 + 0.063 0.078 0.096 0.101 0.127 0.130 0.164 0.176 + 0.178 0.197 0.210 0.224 0.233 0.260 0.275 0.283 + 0.291 0.296 0.307 0.363 0.385 0.408 0.439 0.511 + 0.513 0.534 0.552 0.565 0.581 0.583 0.610 0.621 + 0.633 0.657 0.733 0.751 0.774 0.787 0.838 0.885 + 0.917 0.949 0.987 1.005 1.023 1.035 1.047 1.080 + 1.091 1.107 1.141 1.145 1.165 1.171 1.243 1.268 + 1.290 1.312 1.355 1.397 1.416 1.433 1.479 1.495 + 1.549 1.588 1.613 1.739 1.816 1.921 1.975 2.009 + 2.051 2.194 2.245 2.256 2.380 2.412 2.455 2.508 + 2.651 2.748 2.757 2.832 2.878 2.913 2.957 2.996 + 3.018 3.058 3.077 3.116 3.153 3.166 3.189 3.233 + 3.263 3.294 3.309 3.350 3.429 3.464 3.503 3.533 + 3.573 3.613 3.657 3.718 3.754 3.778 3.804 3.849 + 3.970 4.007 4.025 4.055 4.089 4.116 4.148 4.207 + 4.258 4.323 4.368 4.825 4.938 4.972 5.020 5.085 + 5.091 5.131 5.139 5.190 5.222 5.283 5.370 5.376 + 5.426 5.463 5.523 5.722 5.764 5.908 6.205 6.387 + 6.496 6.774 6.808 6.898 6.945 7.073 7.102 7.112 + 7.141 7.285 7.430 7.508 7.546 24.131 24.302 49.743 + 49.879 + + Beta MOs + -- Occupied -- +-19.595 -19.590 -10.592 -10.548 -1.188 -1.161 -0.772 -0.694 + -0.615 -0.572 -0.547 -0.532 -0.491 -0.464 -0.416 -0.347 + -- Virtual -- + -0.046 -0.030 -0.016 -0.012 -0.005 0.012 0.026 0.035 + 0.050 0.061 0.074 0.090 0.098 0.123 0.126 0.165 + 0.175 0.181 0.198 0.212 0.225 0.236 0.260 0.276 + 0.289 0.296 0.300 0.313 0.364 0.388 0.415 0.443 + 0.515 0.519 0.539 0.561 0.573 0.589 0.596 0.617 + 0.628 0.639 0.679 0.739 0.762 0.779 0.791 0.847 + 0.892 0.922 0.956 0.990 1.008 1.030 1.040 1.053 + 1.084 1.096 1.109 1.146 1.150 1.171 1.176 1.255 + 1.273 1.300 1.324 1.364 1.405 1.429 1.443 1.490 + 1.509 1.552 1.592 1.642 1.745 1.824 1.925 1.984 + 2.013 2.057 2.195 2.249 2.264 2.395 2.427 2.463 + 2.530 2.684 2.761 2.790 2.876 2.916 2.925 2.979 + 3.026 3.033 3.081 3.134 3.146 3.178 3.198 3.223 + 3.265 3.294 3.333 3.348 3.390 3.482 3.507 3.544 + 3.559 3.619 3.656 3.697 3.741 3.768 3.813 3.833 + 3.872 3.992 4.031 4.041 4.087 4.102 4.134 4.160 + 4.242 4.293 4.350 4.395 4.922 4.956 5.005 5.023 + 5.086 5.108 5.142 5.165 5.203 5.246 5.291 5.361 + 5.380 5.438 5.476 5.537 5.722 5.775 5.902 6.200 + 6.399 6.496 6.776 6.807 6.896 6.944 7.075 7.101 + 7.109 7.142 7.287 7.423 7.503 7.536 24.138 24.307 + 49.747 49.882 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.243197 0.061347 + 2 H 0.138952 0.080261 + 3 C -0.021764 0.283634 + 4 H 0.150689 -0.046255 + 5 C -0.419046 0.583817 + 6 O -0.273094 0.052874 + 7 H 0.188661 0.000444 + 8 H 0.181787 -0.015130 + 9 H 0.297012 -0.000992 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2884 Y 2.0739 Z 0.6433 + Tot 2.1905 + Quadrupole Moments (Debye-Ang) + XX -28.5284 XY 1.6883 YY -23.4960 + XZ -2.4646 YZ -1.8179 ZZ -24.6895 + Octopole Moments (Debye-Ang^2) + XXX -1.0284 XXY 8.4016 XYY -1.7910 + YYY -7.7691 XXZ -0.1384 XYZ 1.3824 + YYZ 0.7800 XZZ -0.9392 YZZ -0.7601 + ZZZ 1.5839 + Hexadecapole Moments (Debye-Ang^3) + XXXX -351.2390 XXXY 5.8614 XXYY -71.8755 + XYYY 3.5849 YYYY -93.7917 XXXZ -0.8112 + XXYZ -4.2515 XYYZ -0.9488 YYYZ -3.8585 + XXZZ -59.9442 XYZZ -0.5458 YYZZ -22.6169 + XZZZ 0.2277 YZZZ -1.3595 ZZZZ -39.7926 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.9501043 -1.9652766 0.1575692 0.6917786 1.3961142 5.6733470 + 2 11.4918871 -2.1870002 -9.0104697 -1.1532373 -3.9566054 5.1628054 + 3 -2.7527029 1.9708078 1.3895504 -1.0266290 -0.9785376 4.7404410 + 7 8 9 + 1 1.0913404 1.6029312 -1.6976997 + 2 -0.9447193 -2.6012723 3.1986117 + 3 -3.3936865 2.2011816 -2.1504247 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009247 -0.0005844 0.0055690 -0.0096699 0.0071178 -0.0004267 + 2 0.0016210 -0.0000725 -0.0015932 -0.0015516 0.0022037 -0.0007916 + 3 0.0004400 -0.0001994 -0.0042158 0.0063919 -0.0022678 -0.0004532 + 7 8 9 + 1 -0.0003358 -0.0005422 -0.0002030 + 2 0.0004385 -0.0001736 -0.0000807 + 3 0.0000474 -0.0001281 0.0003848 + Max gradient component = 9.670E-03 + RMS gradient = 3.071E-03 + Gradient time: CPU 10.92 s wall 11.02 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.955557 Powell + 0.044443 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 16 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.6732807461 -0.5536302807 0.1364365502 + 2 H 1.9629276462 1.2361145066 -0.7738672251 + 3 C 1.3543753394 0.5661553070 -0.1174159276 + 4 H 0.1330668995 0.9182764224 0.2101739299 + 5 C -1.2775001617 0.6135925527 0.1694984993 + 6 O -1.3316801476 -0.6837976207 -0.2822240071 + 7 H -1.5793331481 0.7759302229 1.2118886671 + 8 H -1.7340896513 1.2967538113 -0.5482190473 + 9 H -0.8203395666 -1.2654040900 0.2951722480 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462007712 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.987337 Powell + 0.012663 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.002032 0.009482 0.012041 0.039894 0.088985 0.091773 + 0.109999 0.118287 0.139723 0.155801 0.160056 0.160115 + 0.160442 0.161209 0.167754 0.316142 0.339173 0.346251 + 0.495296 0.538369 1.096621 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00020856 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00116187 + Calculated Step too Large. Step scaled by 0.782927 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.004437 0.000300 NO + Displacement 0.261255 0.001200 NO + Energy change 0.000213 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.237737 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.6307832049 -0.5649706337 0.1295982015 + 2 H 2.0184172015 1.2329920762 -0.7245181148 + 3 C 1.3452512074 0.5615690640 -0.1358971109 + 4 H 0.1294996018 0.9360840045 0.1590960180 + 5 C -1.2907771785 0.6142462387 0.1691481298 + 6 O -1.3281512623 -0.6867265165 -0.2719301995 + 7 H -1.5580052195 0.7782728366 1.2206585707 + 8 H -1.7820575932 1.2832043844 -0.5387031623 + 9 H -0.7842520063 -1.2506806226 0.2939913547 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 115.4256862438 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2964 shell pairs + There are 17036 function pairs ( 20998 Cartesian) + Smallest overlap matrix eigenvalue = 3.84E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4614520212 9.84E-04 Done DIIS. Switching to GDM + 2 -229.4624497473 5.82E-03 Normal BFGS step + 3 -229.4626407758 4.53E-03 Normal BFGS step + 4 -229.4627248906 2.17E-03 Normal BFGS step + 5 -229.4627407707 1.04E-03 Normal BFGS step + 6 -229.4627521946 5.09E-04 Normal BFGS step + 7 -229.4627539375 4.09E-04 Normal BFGS step + 8 -229.4627548594 1.51E-04 Normal BFGS step + 9 -229.4627550633 7.31E-05 Normal BFGS step + 10 -229.4627551054 3.14E-05 Normal BFGS step + 11 -229.4627551133 7.64E-06 Normal BFGS step + 12 -229.4627551139 4.51E-06 Normal BFGS step + 13 -229.4627551140 1.09E-06 Normal BFGS step + 14 -229.4627551140 7.36E-07 Normal BFGS step + 15 -229.4627551140 2.36E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 4.255305354611272E-009 + 16 -229.4627551140 1.16E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 4.255305354611272E-009 + 17 -229.4627551140 4.77E-08 Normal BFGS step + 18 -229.4627551140 1.59E-08 Normal BFGS step + 19 -229.4627551140 5.89E-09 Convergence criterion met + --------------------------------------- + = 0.7595 + SCF time: CPU 129.70 s wall 132.64 s + SCF energy in the final basis set = -229.4627551140 + Total energy in the final basis set = -229.4627551140 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.597 -19.593 -10.601 -10.560 -1.195 -1.169 -0.786 -0.708 + -0.626 -0.588 -0.555 -0.539 -0.502 -0.481 -0.425 -0.380 + -0.240 + -- Virtual -- + -0.025 -0.018 -0.010 0.000 0.013 0.032 0.039 0.054 + 0.063 0.079 0.097 0.101 0.127 0.130 0.166 0.176 + 0.179 0.197 0.209 0.227 0.234 0.258 0.272 0.284 + 0.290 0.298 0.310 0.362 0.386 0.411 0.439 0.509 + 0.514 0.535 0.552 0.562 0.583 0.585 0.609 0.623 + 0.633 0.656 0.733 0.747 0.776 0.787 0.830 0.890 + 0.919 0.947 0.980 1.007 1.027 1.031 1.048 1.073 + 1.087 1.111 1.137 1.148 1.167 1.177 1.245 1.268 + 1.287 1.314 1.355 1.398 1.416 1.433 1.478 1.494 + 1.549 1.591 1.614 1.736 1.813 1.934 1.973 2.007 + 2.053 2.198 2.245 2.260 2.386 2.411 2.455 2.510 + 2.655 2.743 2.754 2.829 2.879 2.913 2.956 2.992 + 3.019 3.059 3.076 3.120 3.148 3.166 3.194 3.239 + 3.254 3.293 3.312 3.340 3.426 3.462 3.507 3.530 + 3.567 3.612 3.658 3.720 3.762 3.778 3.801 3.854 + 3.963 4.005 4.019 4.043 4.086 4.111 4.151 4.206 + 4.253 4.333 4.376 4.812 4.941 4.972 5.017 5.084 + 5.095 5.133 5.136 5.194 5.226 5.285 5.368 5.374 + 5.425 5.465 5.522 5.724 5.764 5.910 6.201 6.388 + 6.497 6.773 6.811 6.900 6.949 7.073 7.100 7.110 + 7.142 7.292 7.429 7.508 7.548 24.134 24.304 49.743 + 49.879 + + Beta MOs + -- Occupied -- +-19.595 -19.590 -10.592 -10.547 -1.189 -1.161 -0.771 -0.694 + -0.615 -0.573 -0.547 -0.532 -0.492 -0.462 -0.416 -0.348 + -- Virtual -- + -0.045 -0.030 -0.016 -0.012 -0.005 0.011 0.025 0.035 + 0.050 0.062 0.075 0.091 0.098 0.123 0.127 0.167 + 0.174 0.183 0.198 0.213 0.228 0.236 0.258 0.276 + 0.289 0.297 0.301 0.316 0.364 0.391 0.418 0.444 + 0.516 0.519 0.540 0.560 0.570 0.592 0.598 0.617 + 0.631 0.639 0.678 0.739 0.757 0.781 0.793 0.840 + 0.897 0.923 0.953 0.984 1.011 1.033 1.036 1.054 + 1.078 1.089 1.114 1.145 1.151 1.173 1.182 1.258 + 1.273 1.298 1.327 1.365 1.406 1.429 1.443 1.489 + 1.509 1.552 1.595 1.646 1.741 1.821 1.938 1.982 + 2.011 2.059 2.199 2.252 2.267 2.403 2.426 2.463 + 2.533 2.690 2.763 2.785 2.874 2.917 2.933 2.979 + 3.027 3.032 3.086 3.138 3.150 3.178 3.197 3.231 + 3.267 3.291 3.332 3.353 3.384 3.481 3.507 3.541 + 3.561 3.620 3.655 3.699 3.748 3.780 3.812 3.830 + 3.879 3.994 4.029 4.048 4.083 4.104 4.128 4.164 + 4.244 4.289 4.363 4.409 4.927 4.957 5.005 5.019 + 5.084 5.111 5.143 5.171 5.206 5.250 5.293 5.363 + 5.372 5.438 5.477 5.536 5.725 5.777 5.902 6.197 + 6.402 6.497 6.775 6.810 6.898 6.949 7.074 7.097 + 7.109 7.143 7.294 7.422 7.503 7.537 24.142 24.308 + 49.747 49.883 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.246951 0.052298 + 2 H 0.143035 0.077005 + 3 C -0.021653 0.268687 + 4 H 0.145757 -0.044940 + 5 C -0.416271 0.606889 + 6 O -0.271030 0.056456 + 7 H 0.188144 0.000823 + 8 H 0.181255 -0.015872 + 9 H 0.297714 -0.001345 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1731 Y 2.1242 Z 0.6374 + Tot 2.2245 + Quadrupole Moments (Debye-Ang) + XX -28.2914 XY 1.5943 YY -23.6344 + XZ -2.3360 YZ -1.7201 ZZ -24.6460 + Octopole Moments (Debye-Ang^2) + XXX 0.3859 XXY 8.6860 XYY -1.2908 + YYY -7.3460 XXZ -0.3034 XYZ 1.3603 + YYZ 0.8934 XZZ -0.5756 YZZ -0.7150 + ZZZ 1.8310 + Hexadecapole Moments (Debye-Ang^3) + XXXX -346.1205 XXXY 5.7870 XXYY -71.4596 + XYYY 3.5789 YYYY -94.5431 XXXZ 0.3831 + XXYZ -4.1548 XYYZ -0.5184 YYYZ -3.5178 + XXZZ -59.3056 XYZZ -0.5180 YYZZ -22.6078 + XZZZ 1.1061 YZZZ -1.1419 ZZZZ -39.0315 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.6959976 -2.1523040 -0.0561449 0.8279809 1.3950087 5.8028039 + 2 11.5442260 -2.1972298 -8.9938266 -1.2053770 -4.0499575 5.2761625 + 3 -2.8206942 1.7760849 1.6139498 -0.9326430 -0.8909892 4.6206745 + 7 8 9 + 1 0.9993727 1.7149813 -1.8357010 + 2 -0.9617303 -2.5526477 3.1403805 + 3 -3.4284728 2.1768485 -2.1147584 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010738 -0.0002078 0.0068875 -0.0133460 0.0098719 -0.0004519 + 2 0.0026245 0.0003204 -0.0039280 -0.0008442 0.0032601 -0.0015122 + 3 0.0004137 0.0000590 -0.0050712 0.0070708 -0.0022481 -0.0008418 + 7 8 9 + 1 -0.0006032 -0.0007308 -0.0003458 + 2 0.0004356 -0.0002612 -0.0000950 + 3 0.0001323 -0.0000632 0.0005486 + Max gradient component = 1.335E-02 + RMS gradient = 4.054E-03 + Gradient time: CPU 11.04 s wall 13.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.915415 Powell + 0.084585 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 17 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.6307832049 -0.5649706337 0.1295982015 + 2 H 2.0184172015 1.2329920762 -0.7245181148 + 3 C 1.3452512074 0.5615690640 -0.1358971109 + 4 H 0.1294996018 0.9360840045 0.1590960180 + 5 C -1.2907771785 0.6142462387 0.1691481298 + 6 O -1.3281512623 -0.6867265165 -0.2719301995 + 7 H -1.5580052195 0.7782728366 1.2206585707 + 8 H -1.7820575932 1.2832043844 -0.5387031623 + 9 H -0.7842520063 -1.2506806226 0.2939913547 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462755114 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.960555 Powell + 0.039445 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.001574 0.006760 0.010239 0.039022 0.088049 0.091755 + 0.107588 0.115403 0.139713 0.155696 0.160048 0.160115 + 0.160433 0.161009 0.167489 0.316143 0.339169 0.346250 + 0.495192 0.538366 1.096299 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00342164 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00169645 + Calculated Step too Large. Step scaled by 0.339446 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.005908 0.000300 NO + Displacement 0.271137 0.001200 NO + Energy change -0.000747 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.225791 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.6791918370 -0.5564141954 0.1184162208 + 2 H 1.9747893818 1.2507583552 -0.7541081150 + 3 C 1.3543338064 0.5635559235 -0.1267320611 + 4 H 0.1385235315 0.9116319658 0.2052421292 + 5 C -1.2818719551 0.6128770428 0.1694516000 + 6 O -1.3377127424 -0.6869084445 -0.2749243600 + 7 H -1.5820462539 0.7827795018 1.2111124720 + 8 H -1.7359173899 1.2924495637 -0.5530756658 + 9 H -0.8285822597 -1.2667388814 0.3060614672 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 114.9923370772 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2963 shell pairs + There are 17009 function pairs ( 20956 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.991326995828 + Relative error = -0.0262818308 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4582799460 1.14E-03 Done DIIS. Switching to GDM + 2 -229.4619806238 3.62E-03 Normal BFGS step + 3 -229.4621074124 2.86E-03 Normal BFGS step + 4 -229.4621423781 1.62E-03 Normal BFGS step + 5 -229.4621518822 9.12E-04 Normal BFGS step + 6 -229.4621562909 3.46E-04 Normal BFGS step + 7 -229.4621575635 1.80E-04 Normal BFGS step + 8 -229.4621577576 1.43E-04 Normal BFGS step + 9 -229.4621578741 3.74E-05 Normal BFGS step + 10 -229.4621578930 1.65E-05 Normal BFGS step + 11 -229.4621578957 4.11E-06 Normal BFGS step + 12 -229.4621578961 4.62E-06 Normal BFGS step + 13 -229.4621578962 7.92E-07 Normal BFGS step + 14 -229.4621578962 4.41E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.063755519434273E-008 + 15 -229.4621578962 2.13E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.063755519434273E-008 + 16 -229.4621578962 7.40E-08 Normal BFGS step + 17 -229.4621578962 2.99E-08 Normal BFGS step + 18 -229.4621578962 8.32E-09 Convergence criterion met + --------------------------------------- + = 0.7603 + SCF time: CPU 122.08 s wall 124.88 s + SCF energy in the final basis set = -229.4621578962 + Total energy in the final basis set = -229.4621578962 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.597 -19.594 -10.600 -10.561 -1.195 -1.169 -0.787 -0.708 + -0.625 -0.588 -0.555 -0.539 -0.503 -0.481 -0.426 -0.380 + -0.240 + -- Virtual -- + -0.025 -0.018 -0.010 0.000 0.014 0.032 0.038 0.054 + 0.063 0.078 0.096 0.100 0.127 0.130 0.164 0.176 + 0.178 0.196 0.209 0.224 0.233 0.259 0.275 0.283 + 0.291 0.297 0.306 0.363 0.385 0.409 0.441 0.510 + 0.512 0.533 0.553 0.565 0.580 0.584 0.611 0.621 + 0.634 0.657 0.733 0.751 0.775 0.786 0.836 0.887 + 0.918 0.950 0.984 1.007 1.023 1.034 1.045 1.080 + 1.090 1.105 1.140 1.145 1.166 1.170 1.244 1.267 + 1.289 1.312 1.355 1.395 1.416 1.433 1.478 1.495 + 1.549 1.591 1.616 1.739 1.818 1.922 1.975 2.004 + 2.050 2.195 2.245 2.256 2.381 2.411 2.457 2.509 + 2.652 2.746 2.755 2.831 2.878 2.913 2.957 2.996 + 3.017 3.057 3.076 3.116 3.151 3.167 3.188 3.235 + 3.259 3.294 3.308 3.346 3.429 3.461 3.505 3.532 + 3.574 3.612 3.655 3.717 3.756 3.777 3.803 3.849 + 3.966 4.006 4.023 4.047 4.088 4.117 4.146 4.206 + 4.256 4.326 4.370 4.818 4.940 4.971 5.019 5.085 + 5.094 5.132 5.137 5.191 5.222 5.283 5.371 5.375 + 5.424 5.462 5.523 5.724 5.764 5.909 6.205 6.389 + 6.496 6.774 6.809 6.899 6.944 7.073 7.101 7.110 + 7.140 7.286 7.430 7.509 7.546 24.131 24.303 49.743 + 49.880 + + Beta MOs + -- Occupied -- +-19.594 -19.591 -10.591 -10.548 -1.188 -1.161 -0.772 -0.694 + -0.615 -0.572 -0.547 -0.532 -0.490 -0.464 -0.416 -0.347 + -- Virtual -- + -0.046 -0.030 -0.016 -0.012 -0.005 0.012 0.026 0.035 + 0.050 0.062 0.074 0.090 0.097 0.123 0.126 0.165 + 0.175 0.182 0.198 0.212 0.225 0.235 0.259 0.277 + 0.289 0.297 0.300 0.313 0.365 0.389 0.416 0.445 + 0.515 0.519 0.537 0.561 0.572 0.588 0.597 0.618 + 0.629 0.640 0.679 0.740 0.762 0.779 0.791 0.845 + 0.894 0.923 0.956 0.988 1.010 1.030 1.039 1.051 + 1.084 1.095 1.106 1.146 1.150 1.171 1.176 1.255 + 1.273 1.300 1.324 1.365 1.404 1.429 1.444 1.489 + 1.509 1.552 1.595 1.645 1.744 1.826 1.927 1.983 + 2.007 2.057 2.196 2.250 2.264 2.397 2.426 2.464 + 2.532 2.686 2.761 2.787 2.877 2.917 2.929 2.979 + 3.026 3.034 3.082 3.134 3.148 3.177 3.199 3.223 + 3.268 3.289 3.334 3.350 3.387 3.482 3.505 3.544 + 3.561 3.622 3.655 3.696 3.743 3.769 3.814 3.834 + 3.873 3.992 4.029 4.045 4.087 4.102 4.135 4.160 + 4.243 4.293 4.354 4.398 4.922 4.957 5.005 5.021 + 5.086 5.110 5.142 5.168 5.204 5.246 5.291 5.362 + 5.377 5.437 5.475 5.536 5.725 5.777 5.902 6.200 + 6.402 6.496 6.776 6.808 6.897 6.943 7.075 7.099 + 7.108 7.141 7.288 7.423 7.504 7.535 24.139 24.308 + 49.746 49.884 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.244568 0.057277 + 2 H 0.139339 0.077866 + 3 C -0.020740 0.274865 + 4 H 0.149481 -0.045634 + 5 C -0.419239 0.597538 + 6 O -0.271704 0.054227 + 7 H 0.188183 0.000697 + 8 H 0.181928 -0.015812 + 9 H 0.297321 -0.001023 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3031 Y 2.0866 Z 0.6778 + Tot 2.2148 + Quadrupole Moments (Debye-Ang) + XX -28.5948 XY 1.7304 YY -23.4932 + XZ -2.3959 YZ -1.8339 ZZ -24.6382 + Octopole Moments (Debye-Ang^2) + XXX -1.0467 XXY 8.5041 XYY -1.7525 + YYY -7.6031 XXZ 0.0355 XYZ 1.3864 + YYZ 0.9468 XZZ -0.9358 YZZ -0.7538 + ZZZ 1.8770 + Hexadecapole Moments (Debye-Ang^3) + XXXX -353.8583 XXXY 5.9972 XXYY -72.2189 + XYYY 3.6893 YYYY -94.0033 XXXZ 0.1632 + XXYZ -4.2831 XYYZ -0.6905 YYYZ -3.8860 + XXZZ -60.1675 XYZZ -0.5799 YYZZ -22.5512 + XZZZ 1.0677 YZZZ -1.3451 ZZZZ -39.3493 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.9874670 -1.9998950 0.2317576 0.7664351 1.3389715 5.6574957 + 2 11.4967088 -2.2337363 -8.9643319 -1.1439324 -3.9753236 5.1881903 + 3 -2.6341839 1.8841031 1.4240538 -1.0554975 -0.9711509 4.6963736 + 7 8 9 + 1 1.0826187 1.5981758 -1.6880924 + 2 -0.9714303 -2.5858729 3.1897284 + 3 -3.3906446 2.2203893 -2.1734429 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009075 -0.0002693 0.0059715 -0.0116429 0.0087740 -0.0006029 + 2 0.0022257 0.0002212 -0.0028568 -0.0013622 0.0027660 -0.0011560 + 3 0.0005491 0.0000028 -0.0052343 0.0072695 -0.0023924 -0.0005209 + 7 8 9 + 1 -0.0004723 -0.0006477 -0.0002029 + 2 0.0005075 -0.0002884 -0.0000571 + 3 0.0000797 -0.0001216 0.0003680 + Max gradient component = 1.164E-02 + RMS gradient = 3.658E-03 + Gradient time: CPU 10.88 s wall 10.98 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.982767 Powell + 0.017233 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 18 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.6791918370 -0.5564141954 0.1184162208 + 2 H 1.9747893818 1.2507583552 -0.7541081150 + 3 C 1.3543338064 0.5635559235 -0.1267320611 + 4 H 0.1385235315 0.9116319658 0.2052421292 + 5 C -1.2818719551 0.6128770428 0.1694516000 + 6 O -1.3377127424 -0.6869084445 -0.2749243600 + 7 H -1.5820462539 0.7827795018 1.2111124720 + 8 H -1.7359173899 1.2924495637 -0.5530756658 + 9 H -0.8285822597 -1.2667388814 0.3060614672 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462157896 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.998488 Powell + 0.001512 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.000125 0.006030 0.010184 0.038914 0.087829 0.091750 + 0.107076 0.115121 0.139711 0.155680 0.160047 0.160115 + 0.160429 0.160969 0.167436 0.316143 0.339169 0.346249 + 0.495190 0.538366 1.096284 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00290418 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00190174 + Calculated Step too Large. Step scaled by 0.284949 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.005207 0.000300 NO + Displacement 0.267992 0.001200 NO + Energy change 0.000597 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.250333 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.7383101180 -0.5431535090 0.0976027516 + 2 H 1.9391468535 1.2816192958 -0.7653988136 + 3 C 1.3649178673 0.5661108788 -0.1256028248 + 4 H 0.1583660376 0.8773536740 0.2392517573 + 5 C -1.2777318902 0.6091199933 0.1688292365 + 6 O -1.3540027564 -0.6898130148 -0.2751152515 + 7 H -1.6018298963 0.7906356915 1.2011835139 + 8 H -1.6922184880 1.2978248173 -0.5686076072 + 9 H -0.8942498896 -1.2857069953 0.3293009252 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 114.4018223060 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2955 shell pairs + There are 16897 function pairs ( 20780 Cartesian) + Smallest overlap matrix eigenvalue = 3.73E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.992299699632 + Relative error = -0.0233342435 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4585036609 1.36E-03 Done DIIS. Switching to GDM + 2 -229.4617303864 2.97E-03 Normal BFGS step + 3 -229.4618482403 1.28E-03 Normal BFGS step + 4 -229.4618558405 1.97E-03 Normal BFGS step + 5 -229.4618706493 4.28E-04 Normal BFGS step + 6 -229.4618716290 2.70E-04 Normal BFGS step + 7 -229.4618721232 1.98E-04 Normal BFGS step + 8 -229.4618722584 7.16E-05 Normal BFGS step + 9 -229.4618723033 5.09E-05 Normal BFGS step + 10 -229.4618723161 2.34E-05 Normal BFGS step + 11 -229.4618723198 1.71E-05 Normal BFGS step + 12 -229.4618723207 3.48E-06 Normal BFGS step + 13 -229.4618723208 1.21E-06 Normal BFGS step + 14 -229.4618723208 6.01E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.275864281753304E-009 + 15 -229.4618723208 1.06E-07 Normal BFGS step + 16 -229.4618723208 3.02E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.275864281753304E-009 + 17 -229.4618723208 1.17E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.275864281753304E-009 + 18 -229.4618723208 6.38E-09 Convergence criterion met + --------------------------------------- + = 0.7603 + SCF time: CPU 120.75 s wall 123.67 s + SCF energy in the final basis set = -229.4618723208 + Total energy in the final basis set = -229.4618723208 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.595 -19.595 -10.599 -10.562 -1.192 -1.171 -0.788 -0.708 + -0.624 -0.589 -0.554 -0.540 -0.502 -0.481 -0.427 -0.379 + -0.240 + -- Virtual -- + -0.026 -0.017 -0.011 0.000 0.014 0.033 0.038 0.054 + 0.063 0.076 0.095 0.100 0.127 0.130 0.162 0.176 + 0.180 0.196 0.210 0.221 0.232 0.257 0.278 0.283 + 0.292 0.297 0.301 0.365 0.382 0.408 0.445 0.510 + 0.511 0.528 0.554 0.566 0.576 0.585 0.611 0.619 + 0.636 0.659 0.735 0.753 0.774 0.783 0.839 0.886 + 0.919 0.952 0.984 1.005 1.019 1.035 1.046 1.079 + 1.087 1.107 1.138 1.148 1.163 1.170 1.242 1.264 + 1.292 1.309 1.354 1.394 1.415 1.435 1.475 1.496 + 1.549 1.593 1.619 1.744 1.826 1.910 1.973 1.998 + 2.049 2.194 2.246 2.254 2.377 2.406 2.459 2.513 + 2.650 2.737 2.757 2.834 2.881 2.912 2.955 3.000 + 3.016 3.052 3.074 3.111 3.151 3.171 3.183 3.231 + 3.260 3.292 3.306 3.345 3.431 3.454 3.506 3.533 + 3.585 3.609 3.652 3.712 3.748 3.779 3.806 3.844 + 3.961 4.004 4.025 4.040 4.089 4.124 4.139 4.208 + 4.256 4.326 4.367 4.814 4.942 4.971 5.021 5.087 + 5.097 5.132 5.135 5.190 5.216 5.281 5.373 5.379 + 5.420 5.457 5.524 5.725 5.763 5.910 6.208 6.393 + 6.495 6.776 6.810 6.898 6.939 7.075 7.100 7.111 + 7.138 7.283 7.431 7.512 7.543 24.130 24.305 49.742 + 49.883 + + Beta MOs + -- Occupied -- +-19.592 -19.592 -10.590 -10.548 -1.186 -1.163 -0.773 -0.694 + -0.614 -0.572 -0.546 -0.533 -0.489 -0.465 -0.418 -0.346 + -- Virtual -- + -0.045 -0.030 -0.016 -0.013 -0.004 0.012 0.027 0.035 + 0.050 0.061 0.073 0.089 0.097 0.123 0.127 0.163 + 0.176 0.182 0.197 0.213 0.222 0.235 0.258 0.278 + 0.289 0.297 0.299 0.310 0.366 0.386 0.416 0.449 + 0.515 0.518 0.533 0.562 0.575 0.584 0.599 0.619 + 0.626 0.643 0.680 0.741 0.764 0.777 0.789 0.847 + 0.893 0.924 0.958 0.987 1.009 1.025 1.041 1.053 + 1.083 1.092 1.107 1.142 1.154 1.169 1.177 1.253 + 1.272 1.303 1.321 1.365 1.403 1.427 1.446 1.486 + 1.511 1.552 1.597 1.646 1.750 1.835 1.916 1.981 + 2.001 2.056 2.196 2.249 2.263 2.393 2.425 2.467 + 2.534 2.687 2.757 2.787 2.881 2.916 2.934 2.979 + 3.025 3.038 3.078 3.128 3.149 3.179 3.203 3.217 + 3.271 3.285 3.336 3.349 3.387 3.485 3.500 3.545 + 3.565 3.631 3.653 3.696 3.740 3.759 3.819 3.838 + 3.868 3.990 4.027 4.046 4.091 4.101 4.141 4.156 + 4.244 4.297 4.355 4.394 4.916 4.961 5.005 5.023 + 5.089 5.110 5.140 5.171 5.203 5.240 5.290 5.364 + 5.382 5.433 5.470 5.538 5.726 5.778 5.903 6.204 + 6.405 6.495 6.778 6.809 6.897 6.938 7.077 7.100 + 7.107 7.139 7.285 7.424 7.507 7.532 24.137 24.309 + 49.745 49.887 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.244921 0.055770 + 2 H 0.135558 0.074124 + 3 C -0.018715 0.267083 + 4 H 0.151998 -0.045584 + 5 C -0.422577 0.610401 + 6 O -0.269474 0.055360 + 7 H 0.188102 0.000274 + 8 H 0.182943 -0.016499 + 9 H 0.297088 -0.000929 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5045 Y 2.0436 Z 0.7546 + Tot 2.2361 + Quadrupole Moments (Debye-Ang) + XX -28.9884 XY 1.9429 YY -23.3139 + XZ -2.4395 YZ -1.9594 ZZ -24.5842 + Octopole Moments (Debye-Ang^2) + XXX -2.8579 XXY 8.2742 XYY -2.2875 + YYY -7.8732 XXZ 0.5389 XYZ 1.4826 + YYZ 1.1663 XZZ -1.3353 YZZ -0.8269 + ZZZ 2.1737 + Hexadecapole Moments (Debye-Ang^3) + XXXX -365.6956 XXXY 6.1473 XXYY -73.2746 + XYYY 3.6547 YYYY -93.3216 XXXZ 0.4190 + XXYZ -4.4397 XYYZ -0.7802 YYYZ -4.2375 + XXZZ -61.4806 XYZZ -0.7504 YYZZ -22.4008 + XZZZ 1.4693 YZZZ -1.4762 ZZZZ -39.3740 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -7.3427005 -1.8700903 0.5735394 0.8553906 1.2174253 5.4341522 + 2 11.3851578 -2.3031331 -8.8472763 -1.0584801 -3.9221536 5.1257374 + 3 -2.4117095 1.9241143 1.3058808 -1.1889231 -1.0454003 4.7757021 + 7 8 9 + 1 1.1354950 1.4747423 -1.4779540 + 2 -1.0010142 -2.6151844 3.2363467 + 3 -3.3599789 2.2704342 -2.2701196 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011523 -0.0002606 0.0065271 -0.0131125 0.0102090 -0.0007105 + 2 0.0023804 0.0002059 -0.0025215 -0.0021782 0.0031486 -0.0013289 + 3 0.0005967 -0.0000052 -0.0059343 0.0079986 -0.0023398 -0.0004171 + 7 8 9 + 1 -0.0005724 -0.0007629 -0.0001649 + 2 0.0006066 -0.0002533 -0.0000597 + 3 0.0000631 -0.0002201 0.0002581 + Max gradient component = 1.311E-02 + RMS gradient = 4.109E-03 + Gradient time: CPU 10.83 s wall 10.92 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.950574 Powell + 0.049426 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 19 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.7383101180 -0.5431535090 0.0976027516 + 2 H 1.9391468535 1.2816192958 -0.7653988136 + 3 C 1.3649178673 0.5661108788 -0.1256028248 + 4 H 0.1583660376 0.8773536740 0.2392517573 + 5 C -1.2777318902 0.6091199933 0.1688292365 + 6 O -1.3540027564 -0.6898130148 -0.2751152515 + 7 H -1.6018298963 0.7906356915 1.2011835139 + 8 H -1.6922184880 1.2978248173 -0.5686076072 + 9 H -0.8942498896 -1.2857069953 0.3293009252 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.461872321 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.989067 Powell + 0.010933 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.000988 0.005867 0.010148 0.038812 0.087547 0.091745 + 0.106348 0.114804 0.139707 0.155675 0.160044 0.160114 + 0.160407 0.160871 0.167363 0.316143 0.339168 0.346248 + 0.495173 0.538366 1.096226 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00061003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00321495 + Calculated Step too Large. Step scaled by 0.376698 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.005814 0.000300 NO + Displacement 0.263580 0.001200 NO + Energy change 0.000286 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.238411 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.6856447914 -0.5566082399 0.0994977410 + 2 H 1.9901746125 1.2689775936 -0.7279861468 + 3 C 1.3525924173 0.5629779836 -0.1404190866 + 4 H 0.1595467257 0.9056167529 0.1960172296 + 5 C -1.2916193004 0.6102299402 0.1679668561 + 6 O -1.3395917752 -0.6900632469 -0.2712779234 + 7 H -1.5834949726 0.7860447535 1.2106444405 + 8 H -1.7421947139 1.2871014142 -0.5590149959 + 9 H -0.8503498289 -1.2702861196 0.3260155728 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 114.8631282914 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2962 shell pairs + There are 16984 function pairs ( 20920 Cartesian) + Smallest overlap matrix eigenvalue = 3.83E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4619267004 1.20E-03 Done DIIS. Switching to GDM + 2 -229.4626393848 4.68E-03 Normal BFGS step + 3 -229.4628150650 3.59E-03 Normal BFGS step + 4 -229.4628567268 3.00E-03 Normal BFGS step + 5 -229.4628933519 1.11E-03 Normal BFGS step + 6 -229.4628999430 7.43E-04 Normal BFGS step + 7 -229.4629024210 1.92E-04 Normal BFGS step + 8 -229.4629028583 2.24E-04 Normal BFGS step + 9 -229.4629030463 6.66E-05 Normal BFGS step + 10 -229.4629030817 2.07E-05 Normal BFGS step + 11 -229.4629030892 9.06E-06 Normal BFGS step + 12 -229.4629030900 3.27E-06 Normal BFGS step + 13 -229.4629030902 1.18E-06 Normal BFGS step + 14 -229.4629030902 4.64E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.373310801356832E-009 + 15 -229.4629030902 2.01E-07 Normal BFGS step + 16 -229.4629030902 1.16E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.373310801356832E-009 + 17 -229.4629030902 4.49E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.373310801356832E-009 + 18 -229.4629030902 1.51E-08 Normal BFGS step + 19 -229.4629030902 3.33E-09 Convergence criterion met + --------------------------------------- + = 0.7589 + SCF time: CPU 127.64 s wall 133.06 s + SCF energy in the final basis set = -229.4629030902 + Total energy in the final basis set = -229.4629030902 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.596 -19.594 -10.598 -10.561 -1.192 -1.171 -0.787 -0.708 + -0.625 -0.589 -0.553 -0.541 -0.501 -0.481 -0.427 -0.379 + -0.240 + -- Virtual -- + -0.025 -0.017 -0.011 0.000 0.014 0.032 0.038 0.054 + 0.063 0.077 0.096 0.100 0.126 0.130 0.164 0.177 + 0.180 0.196 0.209 0.224 0.232 0.257 0.275 0.282 + 0.291 0.298 0.305 0.364 0.385 0.410 0.444 0.509 + 0.511 0.531 0.554 0.564 0.579 0.585 0.610 0.621 + 0.635 0.658 0.736 0.751 0.774 0.786 0.833 0.888 + 0.919 0.952 0.980 1.007 1.022 1.032 1.042 1.081 + 1.090 1.103 1.140 1.145 1.165 1.171 1.245 1.264 + 1.290 1.311 1.354 1.393 1.415 1.434 1.476 1.497 + 1.548 1.595 1.619 1.742 1.821 1.924 1.970 1.996 + 2.051 2.194 2.246 2.258 2.382 2.404 2.459 2.513 + 2.653 2.730 2.754 2.830 2.885 2.914 2.954 2.994 + 3.017 3.052 3.073 3.117 3.147 3.169 3.190 3.235 + 3.253 3.288 3.308 3.334 3.427 3.456 3.512 3.531 + 3.577 3.609 3.650 3.715 3.760 3.776 3.801 3.849 + 3.955 4.006 4.020 4.031 4.087 4.119 4.140 4.206 + 4.253 4.336 4.376 4.804 4.947 4.972 5.019 5.086 + 5.101 5.133 5.136 5.192 5.220 5.283 5.371 5.376 + 5.418 5.459 5.525 5.728 5.763 5.913 6.203 6.394 + 6.497 6.776 6.813 6.900 6.941 7.074 7.100 7.109 + 7.139 7.290 7.431 7.511 7.545 24.134 24.307 49.741 + 49.883 + + Beta MOs + -- Occupied -- +-19.593 -19.591 -10.590 -10.547 -1.186 -1.163 -0.771 -0.694 + -0.615 -0.573 -0.545 -0.533 -0.489 -0.463 -0.418 -0.347 + -- Virtual -- + -0.044 -0.030 -0.016 -0.013 -0.004 0.011 0.026 0.035 + 0.050 0.062 0.074 0.090 0.097 0.123 0.127 0.165 + 0.175 0.183 0.197 0.213 0.225 0.235 0.258 0.278 + 0.289 0.298 0.301 0.311 0.366 0.389 0.418 0.449 + 0.515 0.518 0.536 0.560 0.573 0.587 0.599 0.619 + 0.629 0.642 0.679 0.743 0.761 0.777 0.793 0.842 + 0.896 0.923 0.959 0.984 1.010 1.029 1.038 1.049 + 1.086 1.095 1.103 1.145 1.151 1.172 1.178 1.257 + 1.271 1.300 1.324 1.365 1.401 1.429 1.444 1.488 + 1.511 1.550 1.599 1.649 1.747 1.829 1.930 1.980 + 1.999 2.058 2.197 2.252 2.266 2.400 2.424 2.466 + 2.535 2.691 2.760 2.777 2.878 2.919 2.943 2.978 + 3.028 3.034 3.081 3.134 3.150 3.179 3.202 3.225 + 3.274 3.282 3.332 3.353 3.380 3.482 3.505 3.542 + 3.571 3.631 3.654 3.699 3.747 3.772 3.817 3.834 + 3.875 3.991 4.026 4.055 4.085 4.104 4.137 4.156 + 4.245 4.293 4.370 4.409 4.918 4.963 5.007 5.020 + 5.087 5.112 5.142 5.179 5.204 5.244 5.293 5.367 + 5.374 5.433 5.470 5.538 5.730 5.779 5.906 6.199 + 6.407 6.497 6.778 6.812 6.899 6.940 7.077 7.099 + 7.106 7.140 7.291 7.424 7.506 7.534 24.142 24.312 + 49.745 49.887 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.250476 0.046459 + 2 H 0.139103 0.069553 + 3 C -0.017571 0.249107 + 4 H 0.145832 -0.045263 + 5 C -0.419310 0.638962 + 6 O -0.265889 0.059719 + 7 H 0.187902 0.000203 + 8 H 0.182062 -0.017321 + 9 H 0.298346 -0.001418 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4142 Y 2.0873 Z 0.7411 + Tot 2.2533 + Quadrupole Moments (Debye-Ang) + XX -28.6796 XY 1.8512 YY -23.4576 + XZ -2.3429 YZ -1.8675 ZZ -24.5526 + Octopole Moments (Debye-Ang^2) + XXX -1.3421 XXY 8.4853 XYY -1.8359 + YYY -7.5121 XXZ 0.2824 XYZ 1.4593 + YYZ 1.2292 XZZ -0.9776 YZZ -0.7733 + ZZZ 2.3382 + Hexadecapole Moments (Debye-Ang^3) + XXXX -357.3813 XXXY 6.3152 XXYY -72.4685 + XYYY 3.7897 YYYY -94.0632 XXXZ 1.1537 + XXYZ -4.3462 XYYZ -0.4551 YYYZ -3.9164 + XXZZ -60.4216 XYZZ -0.6379 YYZZ -22.4402 + XZZZ 1.9156 YZZZ -1.2847 ZZZZ -38.8902 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -7.0382988 -2.0618024 0.2622792 1.0311673 1.2467993 5.5186550 + 2 11.4562206 -2.2869559 -8.8531144 -1.1360307 -4.0271440 5.2353724 + 3 -2.5404781 1.7746283 1.5432976 -1.1198944 -0.9788183 4.7350206 + 7 8 9 + 1 1.0553307 1.5958663 -1.6099965 + 2 -0.9978684 -2.5779784 3.1874988 + 3 -3.4043433 2.2442565 -2.2536688 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012709 0.0000246 0.0077851 -0.0171960 0.0135051 -0.0007667 + 2 0.0032326 0.0004906 -0.0046721 -0.0013833 0.0040183 -0.0019094 + 3 0.0007398 0.0003426 -0.0072094 0.0088539 -0.0023212 -0.0008633 + 7 8 9 + 1 -0.0008024 -0.0009581 -0.0003209 + 2 0.0006179 -0.0003372 -0.0000573 + 3 0.0001286 -0.0001627 0.0004917 + Max gradient component = 1.720E-02 + RMS gradient = 5.217E-03 + Gradient time: CPU 10.96 s wall 10.98 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.957461 Powell + 0.042539 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 20 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.6856447914 -0.5566082399 0.0994977410 + 2 H 1.9901746125 1.2689775936 -0.7279861468 + 3 C 1.3525924173 0.5629779836 -0.1404190866 + 4 H 0.1595467257 0.9056167529 0.1960172296 + 5 C -1.2916193004 0.6102299402 0.1679668561 + 6 O -1.3395917752 -0.6900632469 -0.2712779234 + 7 H -1.5834949726 0.7860447535 1.2106444405 + 8 H -1.7421947139 1.2871014142 -0.5590149959 + 9 H -0.8503498289 -1.2702861196 0.3260155728 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462903090 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.971444 Powell + 0.028556 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.003665 0.004314 0.010108 0.038555 0.086770 0.091737 + 0.104468 0.114230 0.139703 0.155670 0.160033 0.160115 + 0.160383 0.160789 0.167218 0.316142 0.339165 0.346247 + 0.495107 0.538365 1.096043 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00506219 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00257689 + Calculated Step too Large. Step scaled by 0.348380 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.007395 0.000300 NO + Displacement 0.268321 0.001200 NO + Energy change -0.001031 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.240452 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.7450525400 -0.5418699475 0.0961434133 + 2 H 1.9427477214 1.2865756248 -0.7590449889 + 3 C 1.3648543024 0.5648242238 -0.1294584831 + 4 H 0.1625167339 0.8721746225 0.2343269349 + 5 C -1.2810255616 0.6086099465 0.1690755744 + 6 O -1.3602688905 -0.6906993521 -0.2725364791 + 7 H -1.6019784235 0.7928935404 1.2018113513 + 8 H -1.6937429078 1.2971674429 -0.5692545831 + 9 H -0.8974475583 -1.2856852698 0.3303809476 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 114.2968334517 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2955 shell pairs + There are 16897 function pairs ( 20780 Cartesian) + Smallest overlap matrix eigenvalue = 3.69E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.990699126100 + Relative error = -0.0281844664 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4578169265 1.31E-03 Done DIIS. Switching to GDM + 2 -229.4618466487 3.23E-03 Normal BFGS step + 3 -229.4619959362 2.69E-03 Normal BFGS step + 4 -229.4620309795 1.49E-03 Normal BFGS step + 5 -229.4620402915 8.52E-04 Normal BFGS step + 6 -229.4620456389 4.92E-04 Normal BFGS step + 7 -229.4620472879 1.68E-04 Normal BFGS step + 8 -229.4620476072 1.03E-04 Normal BFGS step + 9 -229.4620477017 4.34E-05 Normal BFGS step + 10 -229.4620477238 1.85E-05 Normal BFGS step + 11 -229.4620477274 1.41E-05 Normal BFGS step + 12 -229.4620477287 3.44E-06 Normal BFGS step + 13 -229.4620477288 1.02E-06 Normal BFGS step + 14 -229.4620477288 3.69E-07 Normal BFGS step + 15 -229.4620477288 1.29E-07 Normal BFGS step + 16 -229.4620477288 7.72E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 8.131958273427387E-009 + 17 -229.4620477288 3.23E-08 Normal BFGS step + 18 -229.4620477288 1.34E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 8.131958273427387E-009 + 19 -229.4620477288 3.26E-09 Convergence criterion met + --------------------------------------- + = 0.7598 + SCF time: CPU 127.25 s wall 132.48 s + SCF energy in the final basis set = -229.4620477288 + Total energy in the final basis set = -229.4620477288 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.596 -19.594 -10.598 -10.562 -1.192 -1.171 -0.788 -0.708 + -0.624 -0.589 -0.554 -0.541 -0.502 -0.482 -0.427 -0.379 + -0.240 + -- Virtual -- + -0.026 -0.017 -0.011 0.000 0.014 0.033 0.038 0.054 + 0.063 0.076 0.095 0.100 0.127 0.130 0.162 0.176 + 0.180 0.196 0.210 0.221 0.232 0.257 0.278 0.282 + 0.292 0.298 0.301 0.365 0.382 0.408 0.445 0.509 + 0.511 0.527 0.554 0.566 0.576 0.585 0.611 0.620 + 0.636 0.659 0.734 0.753 0.774 0.784 0.838 0.886 + 0.920 0.952 0.983 1.006 1.018 1.035 1.046 1.078 + 1.086 1.107 1.137 1.149 1.163 1.170 1.242 1.264 + 1.292 1.309 1.354 1.394 1.415 1.435 1.475 1.496 + 1.549 1.594 1.621 1.744 1.828 1.909 1.973 1.995 + 2.049 2.194 2.245 2.253 2.377 2.405 2.460 2.513 + 2.650 2.736 2.756 2.833 2.881 2.912 2.955 3.000 + 3.016 3.051 3.074 3.111 3.150 3.171 3.183 3.231 + 3.258 3.291 3.306 3.342 3.431 3.453 3.508 3.532 + 3.586 3.607 3.652 3.712 3.748 3.779 3.805 3.844 + 3.960 4.004 4.024 4.035 4.089 4.124 4.138 4.207 + 4.256 4.328 4.368 4.812 4.944 4.971 5.021 5.088 + 5.099 5.131 5.136 5.191 5.215 5.280 5.373 5.378 + 5.419 5.457 5.523 5.726 5.764 5.910 6.207 6.394 + 6.495 6.776 6.811 6.897 6.939 7.074 7.100 7.111 + 7.137 7.284 7.430 7.512 7.543 24.130 24.306 49.741 + 49.884 + + Beta MOs + -- Occupied -- +-19.593 -19.592 -10.590 -10.548 -1.186 -1.163 -0.772 -0.694 + -0.614 -0.572 -0.546 -0.533 -0.489 -0.465 -0.418 -0.346 + -- Virtual -- + -0.045 -0.030 -0.016 -0.013 -0.004 0.012 0.027 0.035 + 0.050 0.061 0.073 0.089 0.097 0.123 0.127 0.163 + 0.176 0.183 0.197 0.213 0.222 0.235 0.257 0.278 + 0.289 0.297 0.299 0.311 0.367 0.386 0.417 0.449 + 0.515 0.518 0.533 0.561 0.574 0.584 0.599 0.619 + 0.627 0.643 0.680 0.740 0.764 0.777 0.790 0.846 + 0.894 0.924 0.958 0.986 1.010 1.025 1.040 1.053 + 1.082 1.091 1.107 1.141 1.154 1.169 1.177 1.254 + 1.271 1.303 1.321 1.365 1.403 1.427 1.446 1.486 + 1.511 1.552 1.598 1.648 1.749 1.837 1.916 1.980 + 1.999 2.056 2.197 2.249 2.263 2.394 2.425 2.467 + 2.535 2.687 2.757 2.785 2.881 2.916 2.936 2.979 + 3.025 3.038 3.078 3.127 3.150 3.178 3.203 3.218 + 3.273 3.282 3.336 3.350 3.385 3.485 3.499 3.545 + 3.568 3.632 3.652 3.696 3.741 3.759 3.820 3.839 + 3.869 3.990 4.026 4.048 4.091 4.101 4.142 4.157 + 4.244 4.297 4.358 4.395 4.916 4.962 5.005 5.022 + 5.089 5.111 5.140 5.174 5.204 5.241 5.290 5.365 + 5.380 5.433 5.470 5.537 5.728 5.779 5.902 6.203 + 6.406 6.495 6.778 6.810 6.897 6.938 7.076 7.100 + 7.107 7.139 7.285 7.423 7.507 7.532 24.138 24.310 + 49.745 49.887 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.246146 0.052990 + 2 H 0.135503 0.072160 + 3 C -0.018313 0.261079 + 4 H 0.152201 -0.045420 + 5 C -0.422542 0.620694 + 6 O -0.268810 0.056068 + 7 H 0.187947 0.000289 + 8 H 0.183012 -0.017005 + 9 H 0.297149 -0.000855 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5172 Y 2.0469 Z 0.7560 + Tot 2.2425 + Quadrupole Moments (Debye-Ang) + XX -29.0703 XY 1.9532 YY -23.3041 + XZ -2.4287 YZ -1.9448 ZZ -24.5690 + Octopole Moments (Debye-Ang^2) + XXX -2.9319 XXY 8.3293 XYY -2.2621 + YYY -7.8292 XXZ 0.5520 XYZ 1.4971 + YYZ 1.1928 XZZ -1.3231 YZZ -0.8215 + ZZZ 2.2145 + Hexadecapole Moments (Debye-Ang^3) + XXXX -368.0891 XXXY 6.1602 XXYY -73.5583 + XYYY 3.6407 YYYY -93.2473 XXXZ 0.5713 + XXYZ -4.4085 XYYZ -0.7241 YYYZ -4.1698 + XXZZ -61.7440 XYZZ -0.7734 YYZZ -22.3644 + XZZZ 1.6222 YZZZ -1.4103 ZZZZ -39.2527 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -7.3863488 -1.8827411 0.6286282 0.9159898 1.1709059 5.4473343 + 2 11.3490724 -2.3194742 -8.7954823 -1.0509647 -3.9266193 5.1370024 + 3 -2.4294548 1.8962583 1.3730077 -1.1979840 -1.0406379 4.7504700 + 7 8 9 + 1 1.1267768 1.4692233 -1.4897683 + 2 -1.0106755 -2.6131176 3.2302587 + 3 -3.3621980 2.2750064 -2.2644675 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011133 -0.0001198 0.0067220 -0.0143986 0.0114640 -0.0009632 + 2 0.0025840 0.0003272 -0.0029589 -0.0021905 0.0034073 -0.0014905 + 3 0.0006514 0.0000261 -0.0063115 0.0083154 -0.0023017 -0.0004206 + 7 8 9 + 1 -0.0007046 -0.0007847 -0.0001018 + 2 0.0006071 -0.0003311 0.0000453 + 3 0.0000177 -0.0001768 0.0002000 + Max gradient component = 1.440E-02 + RMS gradient = 4.459E-03 + Gradient time: CPU 10.84 s wall 10.87 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.995074 Powell + 0.004926 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 21 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.7450525400 -0.5418699475 0.0961434133 + 2 H 1.9427477214 1.2865756248 -0.7590449889 + 3 C 1.3648543024 0.5648242238 -0.1294584831 + 4 H 0.1625167339 0.8721746225 0.2343269349 + 5 C -1.2810255616 0.6086099465 0.1690755744 + 6 O -1.3602688905 -0.6906993521 -0.2725364791 + 7 H -1.6019784235 0.7928935404 1.2018113513 + 8 H -1.6937429078 1.2971674429 -0.5692545831 + 9 H -0.8974475583 -1.2856852698 0.3303809476 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462047729 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.998049 Powell + 0.001951 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.001564 0.003350 0.010085 0.038361 0.086325 0.091731 + 0.103701 0.114080 0.139699 0.155661 0.160026 0.160115 + 0.160354 0.160733 0.167151 0.316142 0.339165 0.346247 + 0.495104 0.538365 1.096022 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00443445 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00284779 + Calculated Step too Large. Step scaled by 0.296107 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.006393 0.000300 NO + Displacement 0.273022 0.001200 NO + Energy change 0.000855 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.253889 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.8136720518 -0.5216258651 0.0861017589 + 2 H 1.9049845673 1.3150095421 -0.7704678916 + 3 C 1.3775898723 0.5661495534 -0.1278905952 + 4 H 0.1750498853 0.8298381295 0.2583657513 + 5 C -1.2757908879 0.6046536799 0.1693278442 + 6 O -1.3886809388 -0.6935679776 -0.2706780264 + 7 H -1.6149228009 0.8033553179 1.1935674194 + 8 H -1.6500907188 1.3027760757 -0.5802695182 + 9 H -0.9611030744 -1.3025976242 0.3433869450 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 113.6009022623 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2948 shell pairs + There are 16864 function pairs ( 20744 Cartesian) + Smallest overlap matrix eigenvalue = 3.51E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.992490668608 + Relative error = -0.0227555497 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4580163406 1.49E-03 Done DIIS. Switching to GDM + 2 -229.4614405108 3.03E-03 Normal BFGS step + 3 -229.4615664179 1.04E-03 Normal BFGS step + 4 -229.4615747330 1.45E-03 Normal BFGS step + 5 -229.4615822745 3.80E-04 Normal BFGS step + 6 -229.4615832899 1.83E-04 Normal BFGS step + 7 -229.4615835922 1.20E-04 Normal BFGS step + 8 -229.4615836381 7.59E-05 Normal BFGS step + 9 -229.4615836621 1.75E-05 Normal BFGS step + 10 -229.4615836654 1.30E-05 Normal BFGS step + 11 -229.4615836668 5.53E-06 Normal BFGS step + 12 -229.4615836671 2.34E-06 Normal BFGS step + 13 -229.4615836671 1.22E-06 Normal BFGS step + 14 -229.4615836672 3.58E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.972590597809631E-009 + 15 -229.4615836671 2.08E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.972590597809631E-009 + 16 -229.4615836671 6.26E-08 Normal BFGS step + 17 -229.4615836671 2.43E-08 Normal BFGS step + 18 -229.4615836671 1.01E-08 Normal BFGS step + 19 -229.4615836672 4.84E-09 Convergence criterion met + --------------------------------------- + = 0.7599 + SCF time: CPU 125.01 s wall 127.76 s + SCF energy in the final basis set = -229.4615836672 + Total energy in the final basis set = -229.4615836672 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.597 -19.593 -10.598 -10.562 -1.191 -1.172 -0.789 -0.708 + -0.624 -0.588 -0.554 -0.541 -0.502 -0.483 -0.427 -0.378 + -0.241 + -- Virtual -- + -0.026 -0.017 -0.012 0.001 0.014 0.033 0.038 0.054 + 0.062 0.075 0.095 0.100 0.127 0.131 0.160 0.175 + 0.182 0.195 0.210 0.218 0.231 0.254 0.278 0.284 + 0.291 0.298 0.298 0.366 0.379 0.409 0.449 0.509 + 0.511 0.522 0.554 0.567 0.574 0.586 0.610 0.620 + 0.638 0.661 0.732 0.754 0.771 0.782 0.838 0.886 + 0.922 0.948 0.984 1.004 1.015 1.035 1.053 1.064 + 1.086 1.113 1.131 1.156 1.161 1.172 1.241 1.262 + 1.293 1.307 1.355 1.395 1.415 1.437 1.471 1.495 + 1.551 1.594 1.625 1.745 1.837 1.897 1.972 1.992 + 2.047 2.198 2.244 2.251 2.375 2.402 2.461 2.517 + 2.648 2.733 2.759 2.835 2.882 2.911 2.955 3.003 + 3.017 3.047 3.073 3.104 3.152 3.175 3.179 3.225 + 3.261 3.291 3.307 3.344 3.435 3.445 3.506 3.533 + 3.595 3.604 3.654 3.708 3.739 3.782 3.809 3.841 + 3.961 4.001 4.024 4.033 4.089 4.131 4.136 4.207 + 4.255 4.328 4.365 4.816 4.945 4.970 5.022 5.091 + 5.102 5.128 5.136 5.192 5.211 5.279 5.373 5.382 + 5.418 5.454 5.522 5.726 5.765 5.908 6.210 6.397 + 6.493 6.776 6.811 6.896 6.938 7.074 7.098 7.112 + 7.136 7.282 7.430 7.513 7.540 24.128 24.306 49.741 + 49.886 + + Beta MOs + -- Occupied -- +-19.594 -19.591 -10.590 -10.549 -1.185 -1.164 -0.773 -0.694 + -0.614 -0.571 -0.546 -0.533 -0.488 -0.467 -0.419 -0.345 + -- Virtual -- + -0.045 -0.031 -0.016 -0.014 -0.004 0.012 0.027 0.035 + 0.050 0.061 0.072 0.088 0.096 0.123 0.128 0.161 + 0.176 0.183 0.197 0.213 0.218 0.234 0.255 0.279 + 0.290 0.296 0.298 0.311 0.368 0.383 0.418 0.452 + 0.514 0.518 0.528 0.561 0.576 0.581 0.600 0.620 + 0.626 0.645 0.682 0.738 0.765 0.774 0.788 0.846 + 0.894 0.926 0.955 0.988 1.008 1.020 1.040 1.060 + 1.069 1.091 1.114 1.135 1.160 1.168 1.180 1.251 + 1.271 1.304 1.319 1.366 1.404 1.427 1.447 1.481 + 1.512 1.554 1.600 1.650 1.750 1.846 1.904 1.979 + 1.997 2.054 2.200 2.247 2.261 2.391 2.423 2.468 + 2.537 2.686 2.753 2.788 2.882 2.913 2.937 2.980 + 3.024 3.041 3.074 3.118 3.153 3.180 3.204 3.215 + 3.272 3.281 3.339 3.351 3.386 3.487 3.491 3.546 + 3.567 3.634 3.652 3.696 3.738 3.749 3.823 3.844 + 3.866 3.989 4.023 4.043 4.096 4.098 4.145 4.158 + 4.244 4.297 4.356 4.390 4.912 4.963 5.005 5.023 + 5.093 5.111 5.136 5.172 5.206 5.237 5.289 5.365 + 5.384 5.431 5.468 5.536 5.728 5.781 5.901 6.206 + 6.408 6.493 6.778 6.810 6.896 6.936 7.076 7.099 + 7.107 7.137 7.283 7.423 7.508 7.529 24.136 24.310 + 49.744 49.889 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.244075 0.053893 + 2 H 0.132431 0.070584 + 3 C -0.018183 0.260824 + 4 H 0.157519 -0.046305 + 5 C -0.426061 0.623452 + 6 O -0.269591 0.055372 + 7 H 0.187766 0.000139 + 8 H 0.184030 -0.017471 + 9 H 0.296163 -0.000488 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6625 Y 2.0006 Z 0.7946 + Tot 2.2522 + Quadrupole Moments (Debye-Ang) + XX -29.5588 XY 2.1095 YY -23.1203 + XZ -2.4997 YZ -2.0215 ZZ -24.5437 + Octopole Moments (Debye-Ang^2) + XXX -4.7695 XXY 8.1321 XYY -2.6937 + YYY -8.1485 XXZ 0.9311 XYZ 1.5981 + YYZ 1.2987 XZZ -1.6663 YZZ -0.9008 + ZZZ 2.3068 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.0480 XXXY 5.8874 XXYY -74.9426 + XYYY 3.3227 YYYY -92.2457 XXXZ 0.3958 + XXYZ -4.4821 XYYZ -0.9157 YYYZ -4.3597 + XXZZ -63.5326 XYZZ -1.0255 YYZZ -22.1916 + XZZZ 1.7194 YZZZ -1.4345 ZZZZ -39.3293 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -7.7994646 -1.7365245 1.0615609 0.9352699 1.0328815 5.3351229 + 2 11.1605310 -2.3857750 -8.6274841 -0.9503940 -3.8415313 5.0626889 + 3 -2.3315772 1.9366369 1.3344410 -1.2901462 -1.0862523 4.7565655 + 7 8 9 + 1 1.1619273 1.3413212 -1.3320946 + 2 -1.0451691 -2.6410614 3.2681950 + 3 -3.3294418 2.3107158 -2.3009417 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013261 -0.0000906 0.0066432 -0.0143895 0.0118297 -0.0012133 + 2 0.0026777 0.0003875 -0.0024793 -0.0029963 0.0035272 -0.0015099 + 3 0.0007396 0.0000155 -0.0065786 0.0085308 -0.0022970 -0.0001823 + 7 8 9 + 1 -0.0007665 -0.0007823 0.0000953 + 2 0.0006597 -0.0002981 0.0000314 + 3 -0.0000122 -0.0001979 -0.0000179 + Max gradient component = 1.439E-02 + RMS gradient = 4.535E-03 + Gradient time: CPU 10.69 s wall 10.85 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.966472 Powell + 0.033528 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 22 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.8136720518 -0.5216258651 0.0861017589 + 2 H 1.9049845673 1.3150095421 -0.7704678916 + 3 C 1.3775898723 0.5661495534 -0.1278905952 + 4 H 0.1750498853 0.8298381295 0.2583657513 + 5 C -1.2757908879 0.6046536799 0.1693278442 + 6 O -1.3886809388 -0.6935679776 -0.2706780264 + 7 H -1.6149228009 0.8033553179 1.1935674194 + 8 H -1.6500907188 1.3027760757 -0.5802695182 + 9 H -0.9611030744 -1.3025976242 0.3433869450 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.461583667 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.991759 Powell + 0.008241 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.000445 0.002157 0.010069 0.038220 0.085792 0.091725 + 0.102849 0.113935 0.139694 0.155662 0.160012 0.160113 + 0.160281 0.160663 0.167076 0.316141 0.339164 0.346247 + 0.495089 0.538365 1.095952 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00003006 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00565669 + Calculated Step too Large. Step scaled by 0.372367 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.006557 0.000300 NO + Displacement 0.155551 0.001200 NO + Energy change 0.000464 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.259338 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.7972939170 -0.5279814269 0.0614753140 + 2 H 1.9635142879 1.3385084101 -0.7061110178 + 3 C 1.3695081353 0.5634180189 -0.1620772623 + 4 H 0.2169735736 0.8396385143 0.2167291330 + 5 C -1.3024993432 0.6005738800 0.1648750868 + 6 O -1.3793714812 -0.6993866743 -0.2656208910 + 7 H -1.6061524061 0.8010216993 1.1990146822 + 8 H -1.6954078246 1.2878695610 -0.5844882029 + 9 H -0.9831509028 -1.2996711510 0.3776468453 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 113.6159855454 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2944 shell pairs + There are 16856 function pairs ( 20736 Cartesian) + Smallest overlap matrix eigenvalue = 3.65E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 33.003994514792 + Relative error = 0.0121045903 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4643466544 1.07E-03 Done DIIS. Switching to GDM + 2 -229.4633374200 1.11E-02 Normal BFGS step + 3 -229.4638673697 6.04E-03 Normal BFGS step + 4 -229.4640675913 3.85E-03 Normal BFGS step + 5 -229.4641640086 1.35E-03 Normal BFGS step + 6 -229.4641791072 1.15E-03 Normal BFGS step + 7 -229.4641864073 5.69E-04 Normal BFGS step + 8 -229.4641886570 1.85E-04 Normal BFGS step + 9 -229.4641889689 1.03E-04 Normal BFGS step + 10 -229.4641890849 4.79E-05 Normal BFGS step + 11 -229.4641890993 1.37E-05 Normal BFGS step + 12 -229.4641891030 7.50E-06 Normal BFGS step + 13 -229.4641891034 3.44E-06 Normal BFGS step + 14 -229.4641891035 9.19E-07 Normal BFGS step + 15 -229.4641891036 5.01E-07 Normal BFGS step + 16 -229.4641891036 1.84E-07 Normal BFGS step + 17 -229.4641891036 9.19E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.070987659668177E-009 + 18 -229.4641891036 3.23E-08 Normal BFGS step + 19 -229.4641891036 8.68E-09 Convergence criterion met + --------------------------------------- + = 0.7569 + SCF time: CPU 125.07 s wall 128.54 s + SCF energy in the final basis set = -229.4641891036 + Total energy in the final basis set = -229.4641891036 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.600 -19.589 -10.595 -10.560 -1.186 -1.175 -0.788 -0.708 + -0.624 -0.591 -0.549 -0.543 -0.500 -0.480 -0.431 -0.375 + -0.241 + -- Virtual -- + -0.026 -0.016 -0.012 0.001 0.014 0.033 0.038 0.054 + 0.063 0.075 0.096 0.100 0.125 0.131 0.162 0.177 + 0.182 0.195 0.210 0.219 0.232 0.252 0.280 0.283 + 0.290 0.298 0.301 0.367 0.382 0.413 0.454 0.505 + 0.511 0.520 0.555 0.566 0.575 0.589 0.609 0.622 + 0.640 0.664 0.737 0.754 0.761 0.792 0.827 0.889 + 0.921 0.955 0.975 1.001 1.017 1.031 1.048 1.071 + 1.086 1.107 1.134 1.152 1.165 1.177 1.244 1.257 + 1.295 1.310 1.354 1.393 1.415 1.437 1.469 1.499 + 1.548 1.601 1.631 1.747 1.840 1.904 1.967 1.980 + 2.051 2.199 2.248 2.257 2.380 2.393 2.464 2.521 + 2.659 2.701 2.755 2.834 2.904 2.920 2.958 3.002 + 3.017 3.044 3.077 3.101 3.148 3.177 3.194 3.222 + 3.260 3.277 3.317 3.324 3.430 3.440 3.525 3.536 + 3.592 3.617 3.650 3.711 3.756 3.781 3.801 3.846 + 3.973 4.005 4.027 4.047 4.091 4.122 4.136 4.207 + 4.260 4.367 4.381 4.843 4.962 4.975 5.021 5.090 + 5.107 5.126 5.162 5.189 5.219 5.286 5.374 5.381 + 5.401 5.453 5.529 5.734 5.771 5.921 6.204 6.409 + 6.499 6.780 6.818 6.897 6.935 7.074 7.096 7.109 + 7.134 7.290 7.432 7.516 7.540 24.137 24.317 49.739 + 49.890 + + Beta MOs + -- Occupied -- +-19.597 -19.587 -10.588 -10.546 -1.182 -1.166 -0.770 -0.697 + -0.615 -0.575 -0.543 -0.534 -0.486 -0.463 -0.422 -0.344 + -- Virtual -- + -0.041 -0.031 -0.015 -0.015 -0.003 0.011 0.027 0.035 + 0.050 0.061 0.072 0.089 0.096 0.122 0.129 0.163 + 0.176 0.185 0.196 0.214 0.219 0.235 0.253 0.281 + 0.289 0.298 0.298 0.309 0.369 0.385 0.422 0.459 + 0.514 0.516 0.524 0.559 0.575 0.583 0.602 0.622 + 0.630 0.648 0.680 0.745 0.761 0.765 0.798 0.833 + 0.897 0.925 0.962 0.978 1.006 1.022 1.037 1.056 + 1.076 1.090 1.106 1.138 1.155 1.172 1.185 1.252 + 1.267 1.304 1.320 1.366 1.401 1.427 1.446 1.480 + 1.516 1.551 1.605 1.658 1.753 1.848 1.914 1.978 + 1.980 2.059 2.200 2.253 2.266 2.401 2.415 2.468 + 2.540 2.693 2.735 2.767 2.875 2.919 2.962 2.977 + 3.026 3.037 3.067 3.116 3.147 3.183 3.200 3.230 + 3.260 3.286 3.326 3.353 3.374 3.477 3.499 3.539 + 3.585 3.628 3.661 3.704 3.744 3.762 3.824 3.842 + 3.874 3.985 4.018 4.047 4.080 4.098 4.139 4.150 + 4.249 4.286 4.389 4.411 4.892 4.972 5.014 5.021 + 5.093 5.110 5.134 5.187 5.205 5.236 5.298 5.373 + 5.376 5.422 5.462 5.543 5.735 5.778 5.912 6.200 + 6.414 6.498 6.782 6.817 6.897 6.934 7.079 7.098 + 7.105 7.136 7.291 7.424 7.511 7.527 24.147 24.320 + 49.743 49.893 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.254795 0.036824 + 2 H 0.134919 0.055331 + 3 C -0.014384 0.208074 + 4 H 0.152210 -0.053281 + 5 C -0.428953 0.709359 + 6 O -0.256752 0.067319 + 7 H 0.186963 -0.001742 + 8 H 0.183217 -0.020089 + 9 H 0.297576 -0.001795 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7800 Y 2.0128 Z 0.8848 + Tot 2.3330 + Quadrupole Moments (Debye-Ang) + XX -29.4506 XY 2.3294 YY -23.1528 + XZ -2.4133 YZ -2.0563 ZZ -24.3761 + Octopole Moments (Debye-Ang^2) + XXX -4.4115 XXY 8.1152 XYY -2.5893 + YYY -7.8195 XXZ 1.1909 XYZ 1.7395 + YYZ 1.8199 XZZ -1.5584 YZZ -0.9293 + ZZZ 3.1938 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.4721 XXXY 6.9324 XXYY -74.7524 + XYYY 3.6808 YYYY -92.7656 XXXZ 2.2172 + XXYZ -4.6924 XYYZ -0.4786 YYYZ -4.2442 + XXZZ -63.4176 XYZZ -1.0057 YYZZ -22.0558 + XZZZ 3.2538 YZZZ -1.2039 ZZZZ -38.5027 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -7.7031816 -1.9704308 0.9185225 1.5031407 0.9439792 5.0568750 + 2 11.1109845 -2.4784835 -8.4040705 -1.0111489 -3.9672515 5.2000648 + 3 -2.3678079 1.6371038 1.8495890 -1.3934847 -1.0575706 4.8317764 + 7 8 9 + 1 1.0565664 1.4138405 -1.2193120 + 2 -1.0759348 -2.6092727 3.2351127 + 3 -3.3870088 2.3333287 -2.4459260 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013168 0.0011231 0.0079092 -0.0244892 0.0208972 -0.0015572 + 2 0.0044929 0.0011566 -0.0065311 -0.0019473 0.0046295 -0.0022440 + 3 0.0020327 0.0016617 -0.0130346 0.0123144 -0.0022884 -0.0010354 + 7 8 9 + 1 -0.0010985 -0.0012951 -0.0001727 + 2 0.0009352 -0.0004390 -0.0000527 + 3 0.0001763 -0.0002140 0.0003874 + Max gradient component = 2.449E-02 + RMS gradient = 7.547E-03 + Gradient time: CPU 10.72 s wall 10.77 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.815413 Powell + 0.184587 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 23 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.7972939170 -0.5279814269 0.0614753140 + 2 H 1.9635142879 1.3385084101 -0.7061110178 + 3 C 1.3695081353 0.5634180189 -0.1620772623 + 4 H 0.2169735736 0.8396385143 0.2167291330 + 5 C -1.3024993432 0.6005738800 0.1648750868 + 6 O -1.3793714812 -0.6993866743 -0.2656208910 + 7 H -1.6061524061 0.8010216993 1.1990146822 + 8 H -1.6954078246 1.2878695610 -0.5844882029 + 9 H -0.9831509028 -1.2996711510 0.3776468453 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.464189104 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.932133 Powell + 0.067867 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.019916 0.000709 0.010062 0.038186 0.085494 0.091715 + 0.101504 0.113694 0.139683 0.155693 0.159893 0.160112 + 0.160175 0.160618 0.166811 0.316131 0.339159 0.346246 + 0.495020 0.538363 1.095687 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00811759 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00257619 + Calculated Step too Large. Step scaled by 0.531641 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.011104 0.000300 NO + Displacement 0.148337 0.001200 NO + Energy change -0.002605 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.268818 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.8019698446 -0.5248800996 0.0993793706 + 2 H 1.9148190918 1.3058460551 -0.7670448585 + 3 C 1.3710882100 0.5614610300 -0.1327967957 + 4 H 0.1682448490 0.8351987363 0.2476225096 + 5 C -1.2792675529 0.6065659345 0.1709971541 + 6 O -1.3913324023 -0.6921932175 -0.2670416231 + 7 H -1.6115229372 0.8048595816 1.1975491963 + 8 H -1.6624872959 1.3028417844 -0.5757857232 + 9 H -0.9308038512 -1.2957089733 0.3285644574 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 113.7075918009 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2947 shell pairs + There are 16861 function pairs ( 20741 Cartesian) + Smallest overlap matrix eigenvalue = 3.48E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.978804459628 + Relative error = -0.0642289102 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4524346401 1.08E-03 Done DIIS. Switching to GDM + 2 -229.4607677970 9.41E-03 Normal BFGS step + 3 -229.4612254479 8.13E-03 Normal BFGS step + 4 -229.4615233337 3.17E-03 Normal BFGS step + 5 -229.4615827740 1.69E-03 Normal BFGS step + 6 -229.4616046745 1.22E-03 Normal BFGS step + 7 -229.4616105795 4.97E-04 Normal BFGS step + 8 -229.4616129859 1.40E-04 Normal BFGS step + 9 -229.4616135534 1.72E-04 Normal BFGS step + 10 -229.4616136587 4.04E-05 Normal BFGS step + 11 -229.4616136841 1.65E-05 Normal BFGS step + 12 -229.4616136878 4.95E-06 Normal BFGS step + 13 -229.4616136883 1.41E-06 Normal BFGS step + 14 -229.4616136883 4.80E-07 Normal BFGS step + 15 -229.4616136883 2.38E-07 Normal BFGS step + 16 -229.4616136883 1.24E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 6.858301104112341E-009 + 17 -229.4616136883 4.85E-08 Normal BFGS step + 18 -229.4616136883 1.47E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 6.858301104112341E-009 + 19 -229.4616136883 5.77E-09 Convergence criterion met + --------------------------------------- + = 0.7594 + SCF time: CPU 126.61 s wall 131.49 s + SCF energy in the final basis set = -229.4616136883 + Total energy in the final basis set = -229.4616136883 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.596 -19.594 -10.599 -10.562 -1.192 -1.172 -0.788 -0.709 + -0.624 -0.588 -0.554 -0.541 -0.503 -0.484 -0.426 -0.379 + -0.241 + -- Virtual -- + -0.026 -0.017 -0.012 0.000 0.014 0.033 0.038 0.054 + 0.062 0.075 0.095 0.100 0.127 0.131 0.160 0.175 + 0.181 0.196 0.210 0.219 0.232 0.255 0.278 0.284 + 0.292 0.298 0.299 0.365 0.379 0.409 0.448 0.509 + 0.511 0.524 0.553 0.566 0.574 0.585 0.611 0.620 + 0.637 0.661 0.728 0.754 0.775 0.783 0.837 0.886 + 0.923 0.950 0.984 1.007 1.015 1.034 1.050 1.066 + 1.086 1.109 1.131 1.154 1.161 1.172 1.242 1.263 + 1.292 1.308 1.355 1.394 1.415 1.436 1.472 1.496 + 1.552 1.595 1.626 1.743 1.838 1.899 1.974 1.990 + 2.047 2.198 2.241 2.252 2.375 2.405 2.460 2.517 + 2.648 2.741 2.758 2.835 2.876 2.911 2.956 3.003 + 3.017 3.048 3.073 3.105 3.152 3.174 3.178 3.227 + 3.259 3.294 3.307 3.342 3.435 3.447 3.506 3.532 + 3.594 3.603 3.653 3.711 3.741 3.781 3.809 3.841 + 3.962 4.002 4.024 4.032 4.090 4.131 4.140 4.206 + 4.255 4.329 4.365 4.819 4.944 4.968 5.019 5.090 + 5.103 5.128 5.137 5.194 5.213 5.277 5.372 5.379 + 5.420 5.457 5.520 5.728 5.766 5.907 6.208 6.396 + 6.493 6.775 6.811 6.896 6.939 7.073 7.098 7.112 + 7.137 7.282 7.430 7.512 7.541 24.129 24.305 49.741 + 49.885 + + Beta MOs + -- Occupied -- +-19.593 -19.592 -10.590 -10.548 -1.186 -1.164 -0.773 -0.695 + -0.614 -0.572 -0.546 -0.533 -0.489 -0.468 -0.417 -0.346 + -- Virtual -- + -0.045 -0.031 -0.016 -0.014 -0.004 0.012 0.027 0.035 + 0.050 0.061 0.073 0.089 0.096 0.123 0.128 0.161 + 0.175 0.184 0.197 0.213 0.219 0.234 0.255 0.278 + 0.290 0.296 0.298 0.312 0.367 0.383 0.418 0.452 + 0.514 0.518 0.529 0.560 0.575 0.582 0.598 0.620 + 0.627 0.645 0.682 0.735 0.764 0.778 0.790 0.845 + 0.894 0.927 0.956 0.988 1.011 1.021 1.039 1.057 + 1.071 1.090 1.109 1.134 1.159 1.167 1.179 1.252 + 1.271 1.303 1.319 1.367 1.403 1.427 1.447 1.483 + 1.512 1.555 1.600 1.652 1.749 1.846 1.906 1.979 + 1.995 2.054 2.200 2.244 2.261 2.391 2.426 2.467 + 2.537 2.685 2.759 2.787 2.880 2.914 2.933 2.981 + 3.024 3.041 3.076 3.119 3.152 3.176 3.204 3.217 + 3.273 3.279 3.340 3.351 3.384 3.486 3.494 3.546 + 3.567 3.635 3.650 3.696 3.740 3.751 3.823 3.842 + 3.867 3.990 4.023 4.044 4.095 4.098 4.146 4.160 + 4.243 4.298 4.356 4.390 4.914 4.962 5.002 5.020 + 5.092 5.112 5.137 5.174 5.207 5.241 5.287 5.364 + 5.380 5.432 5.472 5.534 5.730 5.782 5.900 6.203 + 6.407 6.493 6.776 6.810 6.895 6.937 7.074 7.098 + 7.108 7.138 7.284 7.423 7.507 7.530 24.138 24.310 + 49.745 49.888 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.244140 0.053160 + 2 H 0.133789 0.071022 + 3 C -0.020194 0.261799 + 4 H 0.159349 -0.045907 + 5 C -0.425092 0.623616 + 6 O -0.271014 0.053596 + 7 H 0.187546 0.000673 + 8 H 0.183704 -0.017888 + 9 H 0.296051 -0.000071 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5703 Y 2.0213 Z 0.7384 + Tot 2.2263 + Quadrupole Moments (Debye-Ang) + XX -29.5659 XY 2.0051 YY -23.1675 + XZ -2.4854 YZ -1.9336 ZZ -24.5689 + Octopole Moments (Debye-Ang^2) + XXX -4.0839 XXY 8.3443 XYY -2.4071 + YYY -7.9929 XXZ 0.6409 XYZ 1.5457 + YYZ 1.1560 XZZ -1.4788 YZZ -0.8417 + ZZZ 2.0966 + Hexadecapole Moments (Debye-Ang^3) + XXXX -381.1102 XXXY 5.8892 XXYY -74.9229 + XYYY 3.4406 YYYY -92.2523 XXXZ 0.1841 + XXYZ -4.2950 XYYZ -0.8444 YYYZ -4.0747 + XXZZ -63.3358 XYZZ -0.9420 YYZZ -22.2267 + XZZZ 1.5461 YZZZ -1.2690 ZZZZ -39.3381 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -7.7585416 -1.7868896 1.0612573 0.9107532 1.0288372 5.4929479 + 2 11.1419881 -2.3772095 -8.5990364 -0.9720995 -3.8460524 5.0788767 + 3 -2.5225814 1.9082901 1.5303824 -1.2716103 -1.0538182 4.6647238 + 7 8 9 + 1 1.1476417 1.3715060 -1.4675121 + 2 -1.0467143 -2.6318040 3.2520514 + 3 -3.3357574 2.3007492 -2.2203782 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008657 0.0001584 0.0054276 -0.0140929 0.0121616 -0.0015247 + 2 0.0026268 0.0005582 -0.0028487 -0.0026955 0.0031092 -0.0012521 + 3 0.0011083 0.0003137 -0.0074857 0.0089992 -0.0025156 0.0000817 + 7 8 9 + 1 -0.0007875 -0.0007127 0.0002361 + 2 0.0006760 -0.0003701 0.0001964 + 3 -0.0001264 -0.0001682 -0.0002071 + Max gradient component = 1.409E-02 + RMS gradient = 4.552E-03 + Gradient time: CPU 10.76 s wall 10.81 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.983145 Powell + 0.016855 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 24 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.8019698446 -0.5248800996 0.0993793706 + 2 H 1.9148190918 1.3058460551 -0.7670448585 + 3 C 1.3710882100 0.5614610300 -0.1327967957 + 4 H 0.1682448490 0.8351987363 0.2476225096 + 5 C -1.2792675529 0.6065659345 0.1709971541 + 6 O -1.3913324023 -0.6921932175 -0.2670416231 + 7 H -1.6115229372 0.8048595816 1.1975491963 + 8 H -1.6624872959 1.3028417844 -0.5757857232 + 9 H -0.9308038512 -1.2957089733 0.3285644574 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.461613688 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.998224 Powell + 0.001776 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.019310 0.000640 0.010000 0.037884 0.085406 0.091702 + 0.101415 0.113707 0.139672 0.155704 0.159754 0.160105 + 0.160131 0.160586 0.166695 0.316132 0.339160 0.346246 + 0.495023 0.538359 1.095650 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00376785 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00113055 + Calculated Step too Large. Step scaled by 0.485327 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.006736 0.000300 NO + Displacement 0.134208 0.001200 NO + Energy change 0.002575 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.316676 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.7496032376 -0.5389539198 0.1355707929 + 2 H 1.8986841421 1.2524363050 -0.8057849345 + 3 C 1.3628134987 0.5603772529 -0.1072995009 + 4 H 0.1179191303 0.8614839313 0.2543765810 + 5 C -1.2646861570 0.6150637499 0.1775405605 + 6 O -1.3797146722 -0.6857729030 -0.2620630879 + 7 H -1.6075835490 0.8057913855 1.2028651422 + 8 H -1.6674081458 1.3086623147 -0.5622464651 + 9 H -0.8289195288 -1.2750972849 0.2684845991 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 114.3620441841 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2958 shell pairs + There are 16900 function pairs ( 20783 Cartesian) + Smallest overlap matrix eigenvalue = 3.42E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.982336529403 + Relative error = -0.0535256685 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4518308822 1.44E-03 Done DIIS. Switching to GDM + 2 -229.4600841691 9.91E-03 Normal BFGS step + 3 -229.4605678550 7.69E-03 Normal BFGS step + 4 -229.4608374457 3.45E-03 Normal BFGS step + 5 -229.4609056290 1.75E-03 Normal BFGS step + 6 -229.4609361856 1.15E-03 Normal BFGS step + 7 -229.4609433928 5.59E-04 Normal BFGS step + 8 -229.4609464390 1.95E-04 Normal BFGS step + 9 -229.4609471734 2.02E-04 Normal BFGS step + 10 -229.4609473826 5.06E-05 Normal BFGS step + 11 -229.4609474222 1.49E-05 Normal BFGS step + 12 -229.4609474250 5.16E-06 Normal BFGS step + 13 -229.4609474253 1.61E-06 Normal BFGS step + 14 -229.4609474253 9.94E-07 Normal BFGS step + 15 -229.4609474253 4.06E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.454639880244969E-009 + 16 -229.4609474253 1.32E-07 Normal BFGS step + 17 -229.4609474253 3.79E-08 Normal BFGS step + 18 -229.4609474253 1.48E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.454639880244969E-009 + 19 -229.4609474253 6.36E-09 Convergence criterion met + --------------------------------------- + = 0.7617 + SCF time: CPU 129.77 s wall 132.11 s + SCF energy in the final basis set = -229.4609474253 + Total energy in the final basis set = -229.4609474253 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.603 -19.590 -10.604 -10.561 -1.200 -1.166 -0.788 -0.712 + -0.625 -0.586 -0.560 -0.538 -0.508 -0.486 -0.421 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.019 -0.010 0.000 0.013 0.033 0.038 0.054 + 0.062 0.077 0.095 0.100 0.127 0.130 0.159 0.174 + 0.179 0.197 0.211 0.222 0.232 0.259 0.275 0.287 + 0.293 0.295 0.306 0.364 0.380 0.408 0.441 0.511 + 0.513 0.530 0.549 0.565 0.576 0.583 0.614 0.621 + 0.635 0.660 0.718 0.752 0.771 0.797 0.844 0.885 + 0.922 0.948 0.992 1.007 1.021 1.035 1.050 1.072 + 1.088 1.103 1.133 1.147 1.161 1.174 1.243 1.268 + 1.292 1.309 1.358 1.397 1.415 1.434 1.478 1.493 + 1.556 1.588 1.623 1.736 1.829 1.903 1.980 2.006 + 2.047 2.199 2.231 2.255 2.372 2.424 2.455 2.507 + 2.643 2.762 2.773 2.826 2.863 2.908 2.967 3.007 + 3.018 3.057 3.085 3.110 3.151 3.170 3.174 3.232 + 3.274 3.305 3.317 3.364 3.437 3.466 3.495 3.534 + 3.585 3.608 3.663 3.718 3.735 3.781 3.812 3.844 + 3.987 4.007 4.026 4.069 4.097 4.130 4.164 4.199 + 4.264 4.309 4.356 4.868 4.928 4.967 5.018 5.085 + 5.091 5.126 5.145 5.188 5.226 5.277 5.364 5.380 + 5.427 5.476 5.514 5.721 5.769 5.899 6.208 6.382 + 6.491 6.768 6.801 6.895 6.944 7.071 7.102 7.115 + 7.143 7.274 7.431 7.506 7.544 24.127 24.298 49.746 + 49.875 + + Beta MOs + -- Occupied -- +-19.599 -19.588 -10.595 -10.549 -1.192 -1.160 -0.774 -0.695 + -0.613 -0.570 -0.550 -0.531 -0.493 -0.470 -0.411 -0.349 + -- Virtual -- + -0.050 -0.031 -0.018 -0.012 -0.005 0.012 0.026 0.034 + 0.050 0.060 0.073 0.088 0.097 0.124 0.126 0.160 + 0.173 0.181 0.199 0.212 0.223 0.234 0.259 0.275 + 0.290 0.294 0.299 0.317 0.365 0.383 0.413 0.443 + 0.515 0.519 0.535 0.559 0.572 0.586 0.591 0.617 + 0.629 0.640 0.681 0.724 0.762 0.776 0.800 0.852 + 0.891 0.927 0.954 0.995 1.010 1.027 1.039 1.055 + 1.077 1.093 1.103 1.135 1.153 1.166 1.178 1.249 + 1.273 1.303 1.320 1.367 1.405 1.427 1.444 1.486 + 1.508 1.559 1.592 1.649 1.741 1.836 1.907 1.985 + 2.010 2.053 2.198 2.233 2.263 2.385 2.434 2.462 + 2.526 2.666 2.766 2.801 2.860 2.900 2.909 2.984 + 3.020 3.037 3.076 3.125 3.140 3.165 3.201 3.209 + 3.266 3.297 3.335 3.355 3.397 3.479 3.502 3.535 + 3.553 3.623 3.647 3.694 3.730 3.750 3.813 3.840 + 3.863 3.985 4.016 4.030 4.082 4.093 4.140 4.174 + 4.229 4.282 4.322 4.376 4.912 4.946 4.997 5.018 + 5.088 5.102 5.135 5.156 5.201 5.247 5.284 5.352 + 5.380 5.434 5.493 5.527 5.714 5.773 5.894 6.202 + 6.391 6.491 6.771 6.801 6.892 6.942 7.069 7.101 + 7.112 7.144 7.275 7.425 7.499 7.536 24.133 24.302 + 49.748 49.879 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.230641 0.079312 + 2 H 0.138388 0.089092 + 3 C -0.028981 0.318616 + 4 H 0.166021 -0.051769 + 5 C -0.424449 0.537105 + 6 O -0.283264 0.040253 + 7 H 0.187628 0.001138 + 8 H 0.182278 -0.014930 + 9 H 0.293020 0.001182 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1565 Y 2.0706 Z 0.5475 + Tot 2.1475 + Quadrupole Moments (Debye-Ang) + XX -29.1920 XY 1.5923 YY -23.3839 + XZ -2.4812 YZ -1.7719 ZZ -24.7591 + Octopole Moments (Debye-Ang^2) + XXX -1.8080 XXY 8.6914 XYY -1.7121 + YYY -7.8266 XXZ -0.1688 XYZ 1.1984 + YYZ 0.4064 XZZ -1.0853 YZZ -0.7105 + ZZZ 0.9585 + Hexadecapole Moments (Debye-Ang^3) + XXXX -365.2591 XXXY 5.3765 XXYY -73.9269 + XYYY 3.4769 YYYY -92.9252 XXXZ -1.1947 + XXYZ -4.0401 XYYZ -0.9895 YYYZ -3.8464 + XXZZ -61.8167 XYZZ -0.6671 YYZZ -22.5413 + XZZZ 0.2322 YZZZ -1.4026 ZZZZ -40.0210 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -7.4476627 -1.7502521 0.7992875 0.3178256 1.3112585 5.9744333 + 2 11.3412568 -2.2357451 -8.9346183 -1.0274174 -3.7725266 5.0375463 + 3 -2.6816562 2.0704921 1.3101906 -1.1106820 -1.0020696 4.3913673 + 7 8 9 + 1 1.1978102 1.4236266 -1.8263269 + 2 -1.0119163 -2.6215322 3.2249529 + 3 -3.3133953 2.2613942 -1.9256411 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009215 0.0004457 -0.0023769 -0.0003432 0.0019411 -0.0009618 + 2 0.0001260 -0.0000881 0.0015048 -0.0030203 0.0003517 0.0007695 + 3 0.0010995 -0.0000452 -0.0038722 0.0055979 -0.0028703 0.0010426 + 7 8 9 + 1 -0.0001362 0.0001332 0.0003765 + 2 0.0005036 -0.0003284 0.0001812 + 3 -0.0002044 -0.0001828 -0.0005650 + Max gradient component = 5.598E-03 + RMS gradient = 1.737E-03 + Gradient time: CPU 10.85 s wall 10.92 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.953489 Powell + 0.046511 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 25 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.7496032376 -0.5389539198 0.1355707929 + 2 H 1.8986841421 1.2524363050 -0.8057849345 + 3 C 1.3628134987 0.5603772529 -0.1072995009 + 4 H 0.1179191303 0.8614839313 0.2543765810 + 5 C -1.2646861570 0.6150637499 0.1775405605 + 6 O -1.3797146722 -0.6857729030 -0.2620630879 + 7 H -1.6075835490 0.8057913855 1.2028651422 + 8 H -1.6674081458 1.3086623147 -0.5622464651 + 9 H -0.8289195288 -1.2750972849 0.2684845991 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.460947425 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.813683 Powell + 0.186317 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.036796 0.000936 0.010090 0.038841 0.085867 0.091707 + 0.101783 0.113754 0.139661 0.155533 0.159779 0.160097 + 0.160124 0.160474 0.166597 0.316130 0.339157 0.346240 + 0.494615 0.538356 1.095136 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00002595 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00176921 + Calculated Step too Large. Step scaled by 0.381930 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.002183 0.000300 NO + Displacement 0.272529 0.001200 NO + Energy change 0.000666 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.280166 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.6640123573 -0.5675560277 0.1229225686 + 2 H 1.9196922549 1.2189869737 -0.7998509191 + 3 C 1.3588698952 0.5648371468 -0.0850603437 + 4 H 0.1069419053 0.9055978376 0.2398787139 + 5 C -1.2675284074 0.6198311908 0.1760557760 + 6 O -1.3428323015 -0.6849770345 -0.2597669695 + 7 H -1.5990381189 0.7982447535 1.2072367977 + 8 H -1.7047391994 1.2999835970 -0.5569221437 + 9 H -0.7546704297 -1.2509576058 0.2569502072 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 115.2291257343 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2968 shell pairs + There are 17016 function pairs ( 20963 Cartesian) + Smallest overlap matrix eigenvalue = 3.62E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.986905341679 + Relative error = -0.0396807828 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4524747797 2.25E-03 Done DIIS. Switching to GDM + 2 -229.4609418312 6.19E-03 Normal BFGS step + 3 -229.4612851914 4.23E-03 Normal BFGS step + 4 -229.4613994502 2.34E-03 Normal BFGS step + 5 -229.4614391258 1.50E-03 Normal BFGS step + 6 -229.4614562702 1.45E-03 Normal BFGS step + 7 -229.4614635936 5.72E-04 Normal BFGS step + 8 -229.4614657607 1.75E-04 Normal BFGS step + 9 -229.4614660501 3.95E-05 Normal BFGS step + 10 -229.4614660749 1.89E-05 Normal BFGS step + 11 -229.4614660778 1.58E-05 Normal BFGS step + 12 -229.4614660798 3.10E-06 Normal BFGS step + 13 -229.4614660800 1.61E-06 Normal BFGS step + 14 -229.4614660800 5.42E-07 Normal BFGS step + 15 -229.4614660800 1.93E-07 Normal BFGS step + 16 -229.4614660800 5.99E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.824262088612194E-009 + 17 -229.4614660800 1.80E-08 Normal BFGS step + 18 -229.4614660800 1.02E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 5.604433344491566E-009 + 19 -229.4614660800 7.89E-09 Convergence criterion met + --------------------------------------- + = 0.7637 + SCF time: CPU 132.15 s wall 134.04 s + SCF energy in the final basis set = -229.4614660800 + Total energy in the final basis set = -229.4614660800 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.604 -19.589 -10.605 -10.562 -1.201 -1.165 -0.787 -0.712 + -0.626 -0.586 -0.561 -0.538 -0.509 -0.484 -0.420 -0.382 + -0.244 + -- Virtual -- + -0.025 -0.019 -0.009 0.000 0.013 0.032 0.038 0.054 + 0.061 0.078 0.095 0.101 0.127 0.130 0.162 0.175 + 0.178 0.198 0.209 0.224 0.233 0.262 0.274 0.286 + 0.293 0.295 0.310 0.361 0.386 0.407 0.435 0.512 + 0.513 0.533 0.546 0.567 0.576 0.585 0.613 0.622 + 0.634 0.657 0.718 0.747 0.766 0.801 0.846 0.888 + 0.918 0.944 0.992 1.005 1.024 1.031 1.050 1.074 + 1.091 1.113 1.139 1.146 1.169 1.176 1.242 1.267 + 1.288 1.315 1.358 1.402 1.417 1.428 1.479 1.491 + 1.555 1.581 1.614 1.731 1.813 1.919 1.982 2.021 + 2.051 2.198 2.231 2.255 2.374 2.426 2.451 2.492 + 2.644 2.767 2.770 2.823 2.865 2.910 2.966 3.002 + 3.019 3.059 3.084 3.118 3.151 3.165 3.178 3.225 + 3.281 3.308 3.320 3.370 3.431 3.477 3.491 3.537 + 3.571 3.610 3.670 3.722 3.740 3.779 3.809 3.845 + 3.988 4.008 4.031 4.078 4.095 4.120 4.166 4.197 + 4.264 4.302 4.359 4.867 4.927 4.968 5.024 5.076 + 5.087 5.126 5.145 5.193 5.227 5.280 5.361 5.385 + 5.429 5.480 5.515 5.708 5.766 5.899 6.206 6.372 + 6.491 6.770 6.798 6.895 6.952 7.072 7.104 7.117 + 7.146 7.276 7.429 7.504 7.546 24.125 24.297 49.746 + 49.869 + + Beta MOs + -- Occupied -- +-19.600 -19.587 -10.595 -10.551 -1.192 -1.159 -0.774 -0.694 + -0.614 -0.570 -0.551 -0.532 -0.493 -0.469 -0.410 -0.350 + -- Virtual -- + -0.052 -0.031 -0.018 -0.011 -0.005 0.012 0.026 0.035 + 0.049 0.060 0.074 0.089 0.098 0.123 0.125 0.163 + 0.175 0.180 0.199 0.210 0.227 0.235 0.262 0.273 + 0.291 0.295 0.299 0.318 0.363 0.389 0.411 0.438 + 0.516 0.518 0.538 0.556 0.573 0.588 0.590 0.616 + 0.630 0.638 0.678 0.723 0.759 0.770 0.804 0.854 + 0.894 0.923 0.949 0.996 1.007 1.029 1.035 1.056 + 1.078 1.095 1.116 1.143 1.151 1.173 1.180 1.249 + 1.271 1.298 1.325 1.366 1.410 1.428 1.438 1.487 + 1.504 1.558 1.585 1.641 1.736 1.820 1.922 1.989 + 2.024 2.056 2.196 2.233 2.263 2.386 2.434 2.459 + 2.513 2.665 2.768 2.801 2.857 2.900 2.911 2.980 + 3.019 3.030 3.077 3.136 3.138 3.164 3.196 3.209 + 3.257 3.313 3.333 3.354 3.400 3.473 3.510 3.527 + 3.561 3.609 3.649 3.699 3.732 3.757 3.806 3.836 + 3.864 3.985 4.013 4.036 4.086 4.090 4.129 4.173 + 4.225 4.278 4.317 4.378 4.907 4.944 4.997 5.025 + 5.086 5.092 5.132 5.157 5.203 5.244 5.286 5.349 + 5.388 5.435 5.495 5.527 5.697 5.769 5.894 6.200 + 6.381 6.491 6.773 6.798 6.891 6.950 7.070 7.102 + 7.114 7.146 7.276 7.423 7.496 7.538 24.131 24.302 + 49.749 49.874 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.229778 0.087202 + 2 H 0.141388 0.093321 + 3 C -0.031328 0.329413 + 4 H 0.155412 -0.053915 + 5 C -0.417346 0.515959 + 6 O -0.282487 0.040340 + 7 H 0.189455 -0.000115 + 8 H 0.181367 -0.012964 + 9 H 0.293317 0.000759 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0395 Y 2.1333 Z 0.5408 + Tot 2.2011 + Quadrupole Moments (Debye-Ang) + XX -28.4710 XY 1.3508 YY -23.6838 + XZ -2.3458 YZ -1.7588 ZZ -24.8008 + Octopole Moments (Debye-Ang^2) + XXX -0.0926 XXY 8.7800 XYY -1.4119 + YYY -7.4450 XXZ -0.3452 XYZ 0.9674 + YYZ 0.2328 XZZ -0.8615 YZZ -0.6457 + ZZZ 0.8076 + Hexadecapole Moments (Debye-Ang^3) + XXXX -346.4950 XXXY 5.3913 XXYY -72.3210 + XYYY 3.5135 YYYY -94.9036 XXXZ -0.5356 + XXYZ -4.2150 XYYZ -0.7913 YYYZ -4.1189 + XXZZ -59.5285 XYZZ -0.4673 YYZZ -22.7845 + XZZZ 0.3432 YZZZ -1.7859 ZZZZ -39.6947 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.8301625 -1.8234076 -0.0047614 0.2574489 1.5552373 6.0978618 + 2 11.6518274 -2.1367782 -9.2742685 -1.1084687 -3.8833733 5.1592637 + 3 -2.2869699 2.1120701 0.7381365 -0.9475981 -0.9915362 4.3492091 + 7 8 9 + 1 1.2028950 1.5291798 -1.9842913 + 2 -0.9792060 -2.5899719 3.1609755 + 3 -3.3395498 2.2419208 -1.8756826 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003583 -0.0001757 -0.0005111 0.0027750 -0.0021697 0.0000249 + 2 -0.0002190 -0.0009466 0.0032022 -0.0030579 0.0008968 -0.0002240 + 3 -0.0002685 -0.0010202 0.0001940 0.0027270 -0.0014261 0.0007224 + 7 8 9 + 1 -0.0003107 0.0001667 -0.0001578 + 2 0.0002802 -0.0001158 0.0001842 + 3 -0.0002297 -0.0001973 -0.0005016 + Max gradient component = 3.202E-03 + RMS gradient = 1.305E-03 + Gradient time: CPU 11.03 s wall 11.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.973919 Powell + 0.026081 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 26 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.6640123573 -0.5675560277 0.1229225686 + 2 H 1.9196922549 1.2189869737 -0.7998509191 + 3 C 1.3588698952 0.5648371468 -0.0850603437 + 4 H 0.1069419053 0.9055978376 0.2398787139 + 5 C -1.2675284074 0.6198311908 0.1760557760 + 6 O -1.3428323015 -0.6849770345 -0.2597669695 + 7 H -1.5990381189 0.7982447535 1.2072367977 + 8 H -1.7047391994 1.2999835970 -0.5569221437 + 9 H -0.7546704297 -1.2509576058 0.2569502072 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.461466080 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.980355 Powell + 0.019645 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.037711 0.001293 0.010076 0.039794 0.086692 0.091755 + 0.103051 0.114076 0.139721 0.155833 0.159992 0.160122 + 0.160255 0.160621 0.167381 0.316134 0.339157 0.346242 + 0.494688 0.538371 1.095138 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00004452 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00104342 + Calculated Step too Large. Step scaled by 0.469897 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.001479 0.000300 NO + Displacement 0.265523 0.001200 NO + Energy change -0.000519 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.289051 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5827763944 -0.5903030668 0.1182058081 + 2 H 1.9582540599 1.1963683750 -0.7675902980 + 3 C 1.3391529573 0.5582290707 -0.0883026479 + 4 H 0.1053232239 0.9443042978 0.2064140724 + 5 C -1.2769647480 0.6224462799 0.1735040189 + 6 O -1.3109912542 -0.6836872167 -0.2555506803 + 7 H -1.5765774060 0.7924765322 1.2153740505 + 8 H -1.7546302813 1.2863281355 -0.5487409355 + 9 H -0.6856349900 -1.2221715760 0.2481302991 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.1926387109 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2972 shell pairs + There are 17076 function pairs ( 21044 Cartesian) + Smallest overlap matrix eigenvalue = 3.83E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.992981657110 + Relative error = -0.0212677057 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4596283173 1.61E-03 Done DIIS. Switching to GDM + 2 -229.4616816472 3.33E-03 Normal BFGS step + 3 -229.4619016358 3.03E-03 Normal BFGS step + 4 -229.4619355920 2.13E-03 Normal BFGS step + 5 -229.4619592692 9.78E-04 Normal BFGS step + 6 -229.4619649634 6.57E-04 Normal BFGS step + 7 -229.4619674103 3.80E-04 Normal BFGS step + 8 -229.4619681728 2.39E-04 Normal BFGS step + 9 -229.4619684397 6.87E-05 Normal BFGS step + 10 -229.4619684859 2.76E-05 Normal BFGS step + 11 -229.4619685005 1.15E-05 Normal BFGS step + 12 -229.4619685019 5.43E-06 Normal BFGS step + 13 -229.4619685022 1.41E-06 Normal BFGS step + 14 -229.4619685022 1.30E-06 Normal BFGS step + 15 -229.4619685022 2.83E-07 Normal BFGS step + 16 -229.4619685022 1.59E-07 Normal BFGS step + 17 -229.4619685022 7.51E-08 Normal BFGS step + 18 -229.4619685022 2.61E-08 Normal BFGS step + 19 -229.4619685023 8.01E-09 Convergence criterion met + --------------------------------------- + = 0.7635 + SCF time: CPU 133.73 s wall 135.42 s + SCF energy in the final basis set = -229.4619685023 + Total energy in the final basis set = -229.4619685023 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.603 -19.589 -10.605 -10.562 -1.201 -1.165 -0.787 -0.712 + -0.629 -0.586 -0.560 -0.539 -0.509 -0.482 -0.421 -0.382 + -0.243 + -- Virtual -- + -0.025 -0.020 -0.008 0.000 0.013 0.032 0.039 0.054 + 0.061 0.079 0.096 0.102 0.126 0.130 0.166 0.176 + 0.178 0.198 0.208 0.227 0.236 0.263 0.273 0.285 + 0.293 0.297 0.316 0.360 0.389 0.408 0.432 0.511 + 0.513 0.535 0.544 0.564 0.577 0.589 0.612 0.623 + 0.633 0.655 0.717 0.743 0.768 0.801 0.840 0.896 + 0.916 0.939 0.988 1.005 1.028 1.028 1.052 1.068 + 1.088 1.123 1.143 1.150 1.171 1.190 1.246 1.266 + 1.282 1.322 1.357 1.408 1.421 1.427 1.476 1.489 + 1.555 1.581 1.610 1.727 1.809 1.939 1.981 2.030 + 2.062 2.201 2.239 2.257 2.379 2.425 2.451 2.492 + 2.648 2.760 2.772 2.823 2.867 2.913 2.963 2.991 + 3.021 3.064 3.078 3.121 3.153 3.163 3.185 3.223 + 3.283 3.304 3.319 3.363 3.427 3.477 3.495 3.531 + 3.568 3.614 3.671 3.727 3.750 3.782 3.804 3.849 + 3.979 4.009 4.034 4.075 4.091 4.110 4.167 4.199 + 4.262 4.318 4.371 4.851 4.931 4.967 5.025 5.078 + 5.086 5.129 5.145 5.202 5.229 5.284 5.362 5.381 + 5.431 5.481 5.517 5.711 5.769 5.903 6.201 6.373 + 6.496 6.773 6.803 6.896 6.966 7.077 7.103 7.117 + 7.150 7.285 7.428 7.505 7.549 24.131 24.298 49.747 + 49.869 + + Beta MOs + -- Occupied -- +-19.600 -19.586 -10.595 -10.550 -1.193 -1.159 -0.773 -0.695 + -0.617 -0.571 -0.551 -0.532 -0.493 -0.466 -0.410 -0.352 + -- Virtual -- + -0.051 -0.031 -0.018 -0.010 -0.005 0.012 0.025 0.035 + 0.049 0.060 0.075 0.090 0.099 0.123 0.124 0.167 + 0.176 0.180 0.199 0.210 0.230 0.236 0.262 0.273 + 0.291 0.296 0.300 0.322 0.362 0.392 0.413 0.435 + 0.515 0.518 0.540 0.553 0.571 0.587 0.597 0.616 + 0.632 0.638 0.677 0.722 0.755 0.773 0.803 0.850 + 0.902 0.921 0.945 0.992 1.008 1.031 1.033 1.057 + 1.072 1.090 1.127 1.151 1.153 1.176 1.195 1.254 + 1.271 1.292 1.332 1.365 1.419 1.429 1.437 1.484 + 1.503 1.558 1.584 1.639 1.732 1.816 1.940 1.989 + 2.035 2.066 2.201 2.242 2.266 2.393 2.434 2.460 + 2.514 2.675 2.775 2.795 2.863 2.908 2.916 2.979 + 3.021 3.028 3.084 3.142 3.145 3.168 3.194 3.219 + 3.254 3.319 3.334 3.353 3.395 3.474 3.514 3.535 + 3.557 3.608 3.656 3.704 3.741 3.773 3.805 3.832 + 3.869 3.995 4.020 4.044 4.088 4.097 4.124 4.175 + 4.231 4.287 4.339 4.395 4.919 4.951 4.997 5.027 + 5.085 5.103 5.139 5.160 5.212 5.246 5.290 5.350 + 5.386 5.439 5.495 5.529 5.705 5.775 5.898 6.195 + 6.384 6.496 6.775 6.804 6.893 6.965 7.075 7.102 + 7.116 7.150 7.286 7.422 7.499 7.540 24.137 24.303 + 49.750 49.873 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.234940 0.076293 + 2 H 0.143079 0.089110 + 3 C -0.032009 0.311538 + 4 H 0.151227 -0.049117 + 5 C -0.413209 0.541013 + 6 O -0.278053 0.044476 + 7 H 0.190508 -0.000340 + 8 H 0.180050 -0.013297 + 9 H 0.293345 0.000324 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0593 Y 2.2103 Z 0.5377 + Tot 2.2756 + Quadrupole Moments (Debye-Ang) + XX -27.9822 XY 1.1889 YY -23.9305 + XZ -2.1751 YZ -1.6532 ZZ -24.7847 + Octopole Moments (Debye-Ang^2) + XXX 1.5201 XXY 8.8375 XYY -0.9091 + YYY -6.8265 XXZ -0.5076 XYZ 0.8947 + YYZ 0.2433 XZZ -0.4728 YZZ -0.5439 + ZZZ 0.9404 + Hexadecapole Moments (Debye-Ang^3) + XXXX -331.4138 XXXY 5.8133 XXYY -70.6605 + XYYY 3.9109 YYYY -96.0607 XXXZ 0.5207 + XXYZ -4.1580 XYYZ -0.4136 YYYZ -3.9002 + XXZZ -57.5166 XYZZ -0.2221 YYZZ -22.8531 + XZZZ 0.8336 YZZZ -1.7341 ZZZZ -39.1388 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.4194439 -1.9940972 -0.5789814 0.4432962 1.6482018 6.2401093 + 2 11.7845892 -2.1156747 -9.3229016 -1.2032922 -4.0470944 5.3316278 + 3 -2.2424257 2.0181500 0.7221221 -0.8547022 -0.9228234 4.2727558 + 7 8 9 + 1 1.1348309 1.6659139 -2.1398297 + 2 -0.9631853 -2.5459837 3.0819149 + 3 -3.3925992 2.2247216 -1.8251991 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008928 -0.0009229 0.0031366 -0.0023054 0.0012701 0.0008555 + 2 0.0006362 -0.0003191 0.0006518 -0.0023039 0.0019441 -0.0009271 + 3 -0.0004968 -0.0013096 0.0005933 0.0024933 -0.0009021 0.0005527 + 7 8 9 + 1 -0.0004099 -0.0000753 -0.0006560 + 2 0.0000916 -0.0001693 0.0003957 + 3 -0.0003166 -0.0001558 -0.0004585 + Max gradient component = 3.137E-03 + RMS gradient = 1.229E-03 + Gradient time: CPU 11.19 s wall 11.23 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.964653 Powell + 0.035347 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 27 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5827763944 -0.5903030668 0.1182058081 + 2 H 1.9582540599 1.1963683750 -0.7675902980 + 3 C 1.3391529573 0.5582290707 -0.0883026479 + 4 H 0.1053232239 0.9443042978 0.2064140724 + 5 C -1.2769647480 0.6224462799 0.1735040189 + 6 O -1.3109912542 -0.6836872167 -0.2555506803 + 7 H -1.5765774060 0.7924765322 1.2153740505 + 8 H -1.7546302813 1.2863281355 -0.5487409355 + 9 H -0.6856349900 -1.2221715760 0.2481302991 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.461968502 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.982606 Powell + 0.017394 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.041578 0.000811 0.010132 0.040507 0.086641 0.091747 + 0.103177 0.114068 0.139717 0.155831 0.159968 0.160120 + 0.160258 0.160678 0.167321 0.316133 0.339155 0.346242 + 0.494676 0.538329 1.095054 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00014497 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00123599 + Calculated Step too Large. Step scaled by 0.407417 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.002252 0.000300 NO + Displacement 0.231120 0.001200 NO + Energy change -0.000502 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.299632 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5201432817 -0.6040629832 0.1337044486 + 2 H 1.9996363562 1.1666983228 -0.7345938150 + 3 C 1.3198702970 0.5482156615 -0.0971621045 + 4 H 0.0822041981 0.9749900306 0.1660299224 + 5 C -1.2819108456 0.6252260968 0.1745574497 + 6 O -1.3017876712 -0.6857008811 -0.2389512879 + 7 H -1.5477707175 0.7986730738 1.2254973940 + 8 H -1.8040849153 1.2700959068 -0.5342039018 + 9 H -0.6055920275 -1.1901443964 0.2065655820 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.9333415323 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2974 shell pairs + There are 17092 function pairs ( 21063 Cartesian) + Smallest overlap matrix eigenvalue = 3.92E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.990091755214 + Relative error = -0.0300249842 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4580389305 1.36E-03 Done DIIS. Switching to GDM + 2 -229.4620022505 3.48E-03 Normal BFGS step + 3 -229.4621744158 2.52E-03 Normal BFGS step + 4 -229.4622512266 1.34E-03 Normal BFGS step + 5 -229.4622648636 1.03E-03 Normal BFGS step + 6 -229.4622693627 5.59E-04 Normal BFGS step + 7 -229.4622721595 2.38E-04 Normal BFGS step + 8 -229.4622729394 1.53E-04 Normal BFGS step + 9 -229.4622731046 8.22E-05 Normal BFGS step + 10 -229.4622731412 4.45E-05 Normal BFGS step + 11 -229.4622731454 9.60E-06 Normal BFGS step + 12 -229.4622731465 4.57E-06 Normal BFGS step + 13 -229.4622731467 1.52E-06 Normal BFGS step + 14 -229.4622731467 7.15E-07 Normal BFGS step + 15 -229.4622731467 1.37E-07 Normal BFGS step + 16 -229.4622731467 6.11E-08 Normal BFGS step + 17 -229.4622731467 2.97E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 4.852995928728010E-009 + 18 -229.4622731467 7.91E-09 Convergence criterion met + --------------------------------------- + = 0.7624 + SCF time: CPU 128.52 s wall 131.56 s + SCF energy in the final basis set = -229.4622731467 + Total energy in the final basis set = -229.4622731467 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.607 -19.585 -10.608 -10.560 -1.205 -1.162 -0.785 -0.713 + -0.632 -0.585 -0.562 -0.537 -0.511 -0.482 -0.420 -0.382 + -0.244 + -- Virtual -- + -0.026 -0.021 -0.006 -0.001 0.013 0.031 0.040 0.054 + 0.061 0.081 0.097 0.103 0.126 0.129 0.170 0.177 + 0.178 0.199 0.208 0.227 0.242 0.261 0.271 0.286 + 0.293 0.297 0.325 0.359 0.389 0.411 0.428 0.508 + 0.514 0.533 0.545 0.561 0.577 0.595 0.611 0.627 + 0.632 0.656 0.709 0.742 0.772 0.808 0.832 0.906 + 0.916 0.933 0.984 1.009 1.026 1.033 1.053 1.057 + 1.085 1.126 1.137 1.148 1.173 1.209 1.248 1.269 + 1.275 1.327 1.357 1.412 1.424 1.443 1.469 1.489 + 1.559 1.579 1.606 1.725 1.818 1.946 1.986 2.031 + 2.088 2.207 2.249 2.263 2.382 2.428 2.452 2.499 + 2.649 2.752 2.784 2.821 2.867 2.914 2.963 2.987 + 3.024 3.073 3.078 3.120 3.153 3.159 3.191 3.224 + 3.284 3.310 3.324 3.364 3.428 3.478 3.494 3.524 + 3.564 3.619 3.672 3.735 3.751 3.786 3.800 3.854 + 3.981 4.004 4.044 4.082 4.090 4.102 4.183 4.204 + 4.262 4.328 4.376 4.858 4.928 4.966 5.023 5.076 + 5.087 5.128 5.150 5.207 5.231 5.289 5.356 5.374 + 5.434 5.492 5.515 5.713 5.777 5.902 6.195 6.371 + 6.499 6.772 6.812 6.895 6.980 7.086 7.102 7.125 + 7.159 7.288 7.429 7.506 7.553 24.135 24.295 49.751 + 49.868 + + Beta MOs + -- Occupied -- +-19.604 -19.583 -10.598 -10.549 -1.197 -1.156 -0.772 -0.697 + -0.619 -0.571 -0.552 -0.531 -0.497 -0.464 -0.407 -0.354 + -- Virtual -- + -0.051 -0.031 -0.020 -0.009 -0.004 0.011 0.024 0.036 + 0.049 0.060 0.076 0.091 0.100 0.123 0.123 0.171 + 0.177 0.180 0.200 0.210 0.231 0.241 0.260 0.273 + 0.291 0.297 0.299 0.331 0.361 0.392 0.416 0.432 + 0.513 0.518 0.538 0.552 0.567 0.587 0.605 0.616 + 0.635 0.637 0.677 0.714 0.753 0.778 0.810 0.843 + 0.912 0.922 0.938 0.989 1.012 1.030 1.036 1.059 + 1.061 1.087 1.130 1.145 1.152 1.176 1.213 1.256 + 1.275 1.285 1.337 1.366 1.424 1.432 1.452 1.478 + 1.501 1.563 1.583 1.636 1.730 1.825 1.947 1.994 + 2.037 2.091 2.205 2.255 2.271 2.396 2.434 2.462 + 2.520 2.676 2.780 2.788 2.859 2.908 2.913 2.979 + 3.018 3.031 3.091 3.138 3.147 3.166 3.188 3.227 + 3.249 3.321 3.340 3.356 3.397 3.474 3.513 3.534 + 3.548 3.603 3.661 3.704 3.743 3.781 3.803 3.826 + 3.873 3.994 4.009 4.055 4.088 4.097 4.115 4.191 + 4.233 4.284 4.348 4.401 4.925 4.945 4.997 5.023 + 5.083 5.105 5.136 5.162 5.217 5.245 5.296 5.344 + 5.377 5.443 5.505 5.527 5.705 5.782 5.897 6.190 + 6.382 6.499 6.773 6.812 6.890 6.980 7.081 7.100 + 7.125 7.158 7.289 7.422 7.499 7.544 24.141 24.300 + 49.753 49.872 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.230167 0.075069 + 2 H 0.147376 0.091548 + 3 C -0.036319 0.318111 + 4 H 0.153968 -0.049789 + 5 C -0.412761 0.535236 + 6 O -0.280626 0.042020 + 7 H 0.190668 0.000283 + 8 H 0.177801 -0.013067 + 9 H 0.290059 0.000589 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3598 Y 2.2974 Z 0.4176 + Tot 2.3626 + Quadrupole Moments (Debye-Ang) + XX -27.6254 XY 0.9312 YY -24.1937 + XZ -2.0427 YZ -1.4140 ZZ -24.8302 + Octopole Moments (Debye-Ang^2) + XXX 3.5514 XXY 9.0903 XYY -0.0649 + YYY -6.1852 XXZ -0.9745 XYZ 0.7633 + YYZ -0.0158 XZZ 0.0895 YZZ -0.4115 + ZZZ 0.5861 + Hexadecapole Moments (Debye-Ang^3) + XXXX -320.3156 XXXY 5.8012 XXYY -69.6063 + XYYY 4.0134 YYYY -96.8869 XXXZ 1.0239 + XXYZ -3.9361 XYYZ -0.1114 YYYZ -3.2712 + XXZZ -56.2780 XYZZ -0.0613 YYZZ -22.9360 + XZZZ 1.1017 YZZZ -1.4564 ZZZZ -38.6838 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -6.1470387 -2.1730106 -0.8110073 0.3551987 1.7322003 6.5928497 + 2 11.8307214 -2.0822761 -9.3331726 -1.3094179 -4.1323449 5.4957861 + 3 -2.5003200 1.8862160 1.0230176 -0.7582378 -0.7628765 3.8969170 + 7 8 9 + 1 1.0452266 1.8091898 -2.4036083 + 2 -0.9780001 -2.4755370 2.9842411 + 3 -3.4179111 2.1912891 -1.5580942 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006940 -0.0006127 0.0008253 -0.0017536 0.0020447 0.0009460 + 2 0.0008251 0.0000356 -0.0011278 -0.0005558 0.0011537 -0.0004182 + 3 0.0001899 -0.0004473 -0.0011504 0.0030933 -0.0012807 0.0007277 + 7 8 9 + 1 -0.0002121 -0.0001714 -0.0003723 + 2 0.0001418 -0.0003753 0.0003209 + 3 -0.0003031 -0.0001180 -0.0007114 + Max gradient component = 3.093E-03 + RMS gradient = 1.016E-03 + Gradient time: CPU 11.26 s wall 11.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.957700 Powell + 0.042300 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 28 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5201432817 -0.6040629832 0.1337044486 + 2 H 1.9996363562 1.1666983228 -0.7345938150 + 3 C 1.3198702970 0.5482156615 -0.0971621045 + 4 H 0.0822041981 0.9749900306 0.1660299224 + 5 C -1.2819108456 0.6252260968 0.1745574497 + 6 O -1.3017876712 -0.6857008811 -0.2389512879 + 7 H -1.5477707175 0.7986730738 1.2254973940 + 8 H -1.8040849153 1.2700959068 -0.5342039018 + 9 H -0.6055920275 -1.1901443964 0.2065655820 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462273147 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.963636 Powell + 0.036364 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.041261 0.001595 0.010120 0.040989 0.086651 0.091750 + 0.103442 0.114080 0.139815 0.156029 0.159974 0.160124 + 0.160392 0.163013 0.167619 0.316137 0.339157 0.346244 + 0.494690 0.538334 1.095068 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00011943 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00039518 + Calculated Step too Large. Step scaled by 0.775397 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.003443 0.000300 NO + Displacement 0.224245 0.001200 NO + Energy change -0.000305 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.225338 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.4964776912 -0.6112959109 0.1204079626 + 2 H 2.0459443358 1.1635508555 -0.6908309484 + 3 C 1.3247337694 0.5482731148 -0.0968338976 + 4 H 0.0571917251 0.9871293920 0.1229655049 + 5 C -1.2852860766 0.6230068358 0.1735448793 + 6 O -1.3253197469 -0.6980989435 -0.2062206104 + 7 H -1.5202567474 0.8180855500 1.2291012408 + 8 H -1.8392986994 1.2511075067 -0.5268171130 + 9 H -0.5734782953 -1.1777675690 0.1761266691 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.8870132937 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2972 shell pairs + There are 17080 function pairs ( 21051 Cartesian) + Smallest overlap matrix eigenvalue = 3.90E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + Inaccurate integrated density: + Number of electrons = 33 + Numerical integral = 32.989661166892 + Relative error = -0.0313297973 % + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4549506979 1.08E-03 Done DIIS. Switching to GDM + 2 -229.4621791070 3.74E-03 Normal BFGS step + 3 -229.4623562169 4.04E-03 Normal BFGS step + 4 -229.4624314798 1.24E-03 Normal BFGS step + 5 -229.4624455340 8.57E-04 Normal BFGS step + 6 -229.4624484413 4.34E-04 Normal BFGS step + 7 -229.4624505202 2.22E-04 Normal BFGS step + 8 -229.4624507664 1.68E-04 Normal BFGS step + 9 -229.4624508606 7.36E-05 Normal BFGS step + 10 -229.4624508911 3.96E-05 Normal BFGS step + 11 -229.4624509031 3.19E-05 Normal BFGS step + 12 -229.4624509060 7.30E-06 Normal BFGS step + 13 -229.4624509064 2.62E-06 Normal BFGS step + 14 -229.4624509064 7.40E-07 Normal BFGS step + 15 -229.4624509064 3.43E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 8.642804111280711E-010 + 16 -229.4624509064 1.66E-07 Normal BFGS step + 17 -229.4624509064 5.15E-08 Normal BFGS step + 18 -229.4624509064 2.10E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 8.642804111280711E-010 + 19 -229.4624509064 8.69E-09 Convergence criterion met + --------------------------------------- + = 0.7621 + SCF time: CPU 134.04 s wall 135.36 s + SCF energy in the final basis set = -229.4624509064 + Total energy in the final basis set = -229.4624509064 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.559 -1.209 -1.159 -0.784 -0.715 + -0.634 -0.584 -0.561 -0.536 -0.513 -0.484 -0.420 -0.381 + -0.246 + -- Virtual -- + -0.027 -0.022 -0.005 -0.001 0.013 0.031 0.040 0.054 + 0.061 0.082 0.098 0.104 0.126 0.129 0.171 0.177 + 0.179 0.199 0.208 0.225 0.246 0.255 0.272 0.286 + 0.292 0.297 0.331 0.358 0.390 0.415 0.426 0.505 + 0.515 0.530 0.547 0.560 0.578 0.598 0.611 0.630 + 0.632 0.658 0.702 0.742 0.773 0.812 0.826 0.915 + 0.916 0.931 0.977 1.013 1.024 1.033 1.052 1.056 + 1.082 1.126 1.135 1.140 1.175 1.210 1.245 1.271 + 1.273 1.328 1.358 1.408 1.425 1.453 1.468 1.493 + 1.559 1.582 1.607 1.719 1.828 1.947 1.989 2.030 + 2.103 2.208 2.251 2.266 2.385 2.429 2.454 2.496 + 2.649 2.747 2.784 2.826 2.863 2.912 2.965 2.991 + 3.024 3.077 3.079 3.122 3.150 3.153 3.195 3.223 + 3.285 3.318 3.334 3.371 3.433 3.472 3.489 3.516 + 3.560 3.621 3.679 3.735 3.749 3.782 3.799 3.858 + 3.985 3.999 4.048 4.084 4.089 4.098 4.196 4.202 + 4.261 4.324 4.371 4.871 4.921 4.968 5.023 5.069 + 5.084 5.123 5.153 5.206 5.229 5.293 5.349 5.372 + 5.434 5.504 5.511 5.705 5.782 5.897 6.191 6.362 + 6.500 6.766 6.819 6.890 6.979 7.087 7.102 7.133 + 7.165 7.282 7.427 7.503 7.557 24.135 24.290 49.753 + 49.863 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.548 -1.201 -1.153 -0.770 -0.697 + -0.619 -0.570 -0.551 -0.529 -0.500 -0.466 -0.404 -0.355 + -- Virtual -- + -0.053 -0.031 -0.021 -0.009 -0.004 0.011 0.023 0.036 + 0.050 0.059 0.077 0.092 0.101 0.123 0.123 0.171 + 0.178 0.181 0.201 0.209 0.229 0.245 0.255 0.273 + 0.290 0.297 0.299 0.336 0.360 0.392 0.419 0.429 + 0.510 0.518 0.534 0.553 0.566 0.587 0.606 0.616 + 0.636 0.638 0.678 0.708 0.751 0.778 0.815 0.836 + 0.920 0.922 0.935 0.982 1.015 1.028 1.035 1.059 + 1.061 1.083 1.130 1.141 1.145 1.178 1.214 1.252 + 1.278 1.281 1.338 1.367 1.417 1.434 1.463 1.475 + 1.503 1.564 1.586 1.634 1.725 1.834 1.947 1.995 + 2.036 2.106 2.204 2.259 2.271 2.397 2.433 2.463 + 2.516 2.667 2.776 2.782 2.859 2.899 2.908 2.981 + 3.016 3.030 3.092 3.130 3.146 3.160 3.180 3.228 + 3.244 3.322 3.347 3.357 3.404 3.471 3.506 3.521 + 3.540 3.595 3.658 3.704 3.737 3.777 3.800 3.820 + 3.875 3.977 3.997 4.056 4.087 4.089 4.101 4.199 + 4.228 4.275 4.339 4.389 4.913 4.932 4.997 5.021 + 5.079 5.087 5.129 5.162 5.216 5.240 5.299 5.336 + 5.373 5.443 5.509 5.528 5.689 5.784 5.893 6.184 + 6.371 6.501 6.767 6.819 6.885 6.978 7.079 7.100 + 7.134 7.164 7.283 7.420 7.495 7.550 24.141 24.295 + 49.756 49.867 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.222050 0.083164 + 2 H 0.152274 0.098880 + 3 C -0.038433 0.340060 + 4 H 0.152260 -0.056424 + 5 C -0.413437 0.506407 + 6 O -0.284969 0.037967 + 7 H 0.190218 0.000506 + 8 H 0.176336 -0.011603 + 9 H 0.287800 0.001042 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6393 Y 2.3556 Z 0.3241 + Tot 2.4622 + Quadrupole Moments (Debye-Ang) + XX -27.4406 XY 0.7619 YY -24.3748 + XZ -1.8589 YZ -1.2564 ZZ -24.8659 + Octopole Moments (Debye-Ang^2) + XXX 5.2194 XXY 9.5364 XYY 0.6047 + YYY -5.7253 XXZ -1.2411 XYZ 0.5717 + YYZ -0.2068 XZZ 0.4737 YZZ -0.3508 + ZZZ 0.2762 + Hexadecapole Moments (Debye-Ang^3) + XXXX -319.1809 XXXY 4.8155 XXYY -70.0856 + XYYY 3.2124 YYYY -98.1176 XXXZ 2.1359 + XXYZ -3.8883 XYYZ 0.2626 YYYZ -2.9699 + XXZZ -56.4616 XYZZ -0.3046 YYZZ -23.0262 + XZZZ 2.0009 YZZZ -1.3447 ZZZZ -37.6988 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.9102930 -2.2738295 -0.8646866 0.1274040 1.7639191 6.9095185 + 2 11.9075179 -2.0729060 -9.4201246 -1.3803045 -4.1150675 5.6300222 + 3 -2.3270330 1.7398118 0.9370752 -0.5958946 -0.6003171 3.3823558 + 7 8 9 + 1 0.9542840 1.8890926 -2.5954092 + 2 -1.0418041 -2.4029788 2.8956454 + 3 -3.4046735 2.1651467 -1.2964713 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003199 -0.0002670 -0.0018750 0.0034506 -0.0010107 -0.0013266 + 2 -0.0009357 -0.0004048 0.0011403 0.0013909 -0.0015547 0.0006083 + 3 0.0002693 -0.0001343 -0.0005513 0.0020092 -0.0015755 0.0008053 + 7 8 9 + 1 -0.0000156 -0.0001014 0.0008258 + 2 0.0001618 -0.0004448 0.0000386 + 3 -0.0001559 -0.0000594 -0.0006073 + Max gradient component = 3.451E-03 + RMS gradient = 1.127E-03 + Gradient time: CPU 11.21 s wall 11.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.715328 Powell + 0.284672 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 29 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.4964776912 -0.6112959109 0.1204079626 + 2 H 2.0459443358 1.1635508555 -0.6908309484 + 3 C 1.3247337694 0.5482731148 -0.0968338976 + 4 H 0.0571917251 0.9871293920 0.1229655049 + 5 C -1.2852860766 0.6230068358 0.1735448793 + 6 O -1.3253197469 -0.6980989435 -0.2062206104 + 7 H -1.5202567474 0.8180855500 1.2291012408 + 8 H -1.8392986994 1.2511075067 -0.5268171130 + 9 H -0.5734782953 -1.1777675690 0.1761266691 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462450906 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.997682 Powell + 0.002318 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.043602 0.001827 0.010241 0.041443 0.086621 0.091773 + 0.103875 0.114118 0.139804 0.156096 0.160025 0.160123 + 0.160399 0.162726 0.167595 0.316135 0.339157 0.346243 + 0.494683 0.538342 1.095044 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00003666 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00022229 + Step Taken. Stepsize is 0.237463 + + Maximum Tolerance Cnvgd? + Gradient 0.001607 0.000300 NO + Displacement 0.212176 0.001200 NO + Energy change -0.000178 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.166333 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.4859994327 -0.6151472647 0.1006628524 + 2 H 2.0810459078 1.1725682246 -0.6466083876 + 3 C 1.3273247516 0.5489275834 -0.1027705659 + 4 H 0.0480446647 0.9845860507 0.0791996357 + 5 C -1.2946566434 0.6205938850 0.1713622983 + 6 O -1.3352786301 -0.7051116015 -0.1897156528 + 7 H -1.4975522577 0.8278133754 1.2315984907 + 8 H -1.8648738837 1.2437508348 -0.5209532425 + 9 H -0.5693453859 -1.1739902561 0.1786682590 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.8120092579 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2970 shell pairs + There are 17068 function pairs ( 21039 Cartesian) + Smallest overlap matrix eigenvalue = 3.85E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4609716189 5.74E-04 Done DIIS. Switching to GDM + 2 -229.4624480621 3.67E-03 Normal BFGS step + 3 -229.4625330642 2.81E-03 Normal BFGS step + 4 -229.4625599325 1.74E-03 Normal BFGS step + 5 -229.4625763959 1.20E-03 Normal BFGS step + 6 -229.4625811947 5.84E-04 Normal BFGS step + 7 -229.4625838680 2.31E-04 Normal BFGS step + 8 -229.4625842860 1.05E-04 Normal BFGS step + 9 -229.4625843427 3.78E-05 Normal BFGS step + 10 -229.4625843585 1.25E-05 Normal BFGS step + 11 -229.4625843609 9.64E-06 Normal BFGS step + 12 -229.4625843618 3.04E-06 Normal BFGS step + 13 -229.4625843619 1.01E-06 Normal BFGS step + 14 -229.4625843619 2.02E-07 Normal BFGS step + 15 -229.4625843619 8.97E-08 Normal BFGS step + 16 -229.4625843619 3.52E-08 Normal BFGS step + 17 -229.4625843619 1.57E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.008735947884755E-009 + 18 -229.4625843619 5.03E-09 Convergence criterion met + --------------------------------------- + = 0.7617 + SCF time: CPU 126.99 s wall 128.49 s + SCF energy in the final basis set = -229.4625843619 + Total energy in the final basis set = -229.4625843619 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.613 -19.582 -10.612 -10.559 -1.210 -1.159 -0.783 -0.714 + -0.634 -0.584 -0.560 -0.536 -0.512 -0.486 -0.420 -0.380 + -0.245 + -- Virtual -- + -0.027 -0.023 -0.005 -0.001 0.013 0.030 0.040 0.055 + 0.060 0.082 0.099 0.103 0.126 0.129 0.171 0.178 + 0.181 0.200 0.208 0.224 0.247 0.251 0.272 0.286 + 0.292 0.298 0.333 0.358 0.389 0.420 0.425 0.503 + 0.516 0.529 0.549 0.559 0.579 0.598 0.610 0.630 + 0.634 0.658 0.703 0.740 0.774 0.808 0.822 0.916 + 0.923 0.932 0.970 1.013 1.023 1.032 1.052 1.058 + 1.080 1.123 1.136 1.140 1.176 1.212 1.245 1.271 + 1.271 1.327 1.360 1.406 1.427 1.454 1.470 1.493 + 1.558 1.587 1.611 1.714 1.832 1.949 1.987 2.030 + 2.105 2.209 2.254 2.268 2.391 2.428 2.455 2.498 + 2.653 2.745 2.782 2.830 2.860 2.909 2.966 2.993 + 3.023 3.078 3.083 3.125 3.147 3.154 3.197 3.223 + 3.285 3.314 3.338 3.367 3.436 3.463 3.490 3.512 + 3.558 3.622 3.683 3.734 3.750 3.781 3.800 3.861 + 3.979 3.998 4.044 4.080 4.087 4.094 4.196 4.203 + 4.259 4.327 4.376 4.869 4.920 4.967 5.020 5.069 + 5.083 5.123 5.153 5.207 5.231 5.295 5.347 5.372 + 5.433 5.507 5.510 5.702 5.784 5.899 6.189 6.361 + 6.501 6.763 6.824 6.888 6.980 7.086 7.104 7.133 + 7.167 7.283 7.427 7.503 7.559 24.136 24.289 49.754 + 49.862 + + Beta MOs + -- Occupied -- +-19.609 -19.580 -10.602 -10.548 -1.201 -1.153 -0.769 -0.697 + -0.619 -0.571 -0.551 -0.529 -0.501 -0.465 -0.404 -0.355 + -- Virtual -- + -0.053 -0.031 -0.021 -0.009 -0.003 0.011 0.023 0.036 + 0.050 0.059 0.078 0.092 0.101 0.123 0.123 0.172 + 0.179 0.184 0.201 0.210 0.228 0.246 0.250 0.274 + 0.290 0.299 0.299 0.337 0.360 0.392 0.423 0.429 + 0.509 0.519 0.533 0.555 0.565 0.589 0.607 0.615 + 0.634 0.641 0.678 0.709 0.748 0.779 0.811 0.832 + 0.922 0.928 0.936 0.975 1.017 1.027 1.034 1.059 + 1.062 1.081 1.127 1.140 1.146 1.179 1.215 1.252 + 1.276 1.281 1.336 1.369 1.415 1.436 1.464 1.478 + 1.503 1.563 1.593 1.638 1.719 1.837 1.948 1.993 + 2.036 2.108 2.206 2.263 2.272 2.404 2.431 2.465 + 2.517 2.671 2.773 2.780 2.861 2.896 2.907 2.983 + 3.016 3.031 3.095 3.131 3.151 3.161 3.179 3.231 + 3.242 3.320 3.349 3.356 3.401 3.475 3.499 3.519 + 3.537 3.593 3.657 3.708 3.736 3.779 3.801 3.818 + 3.878 3.970 3.995 4.052 4.086 4.088 4.092 4.197 + 4.231 4.273 4.343 4.395 4.915 4.931 4.996 5.019 + 5.078 5.086 5.129 5.162 5.218 5.241 5.302 5.335 + 5.372 5.443 5.508 5.530 5.686 5.787 5.894 6.182 + 6.370 6.501 6.764 6.823 6.883 6.980 7.078 7.101 + 7.134 7.165 7.284 7.420 7.496 7.551 24.142 24.294 + 49.756 49.867 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.221674 0.079980 + 2 H 0.155024 0.099413 + 3 C -0.039536 0.336930 + 4 H 0.150097 -0.057287 + 5 C -0.413746 0.511562 + 6 O -0.285094 0.039706 + 7 H 0.189611 0.000225 + 8 H 0.176757 -0.011450 + 9 H 0.288560 0.000921 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7159 Y 2.3822 Z 0.3350 + Tot 2.5099 + Quadrupole Moments (Debye-Ang) + XX -27.3790 XY 0.7335 YY -24.4320 + XZ -1.7165 YZ -1.2173 ZZ -24.8378 + Octopole Moments (Debye-Ang^2) + XXX 5.9258 XXY 9.7777 XYY 0.8743 + YYY -5.4646 XXZ -1.2428 XYZ 0.5522 + YYZ -0.1101 XZZ 0.6682 YZZ -0.3395 + ZZZ 0.4488 + Hexadecapole Moments (Debye-Ang^3) + XXXX -320.3654 XXXY 4.4434 XXYY -70.4109 + XYYY 2.8241 YYYY -98.7015 XXXZ 3.2900 + XXYZ -3.8697 XYYZ 0.6105 YYYZ -2.8933 + XXZZ -56.7294 XYZZ -0.4398 YYZZ -23.0012 + XZZZ 2.8634 YZZZ -1.2608 ZZZZ -36.8935 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7882874 -2.3445515 -0.9255253 0.1545068 1.8309008 6.9466141 + 2 11.9482022 -2.0907572 -9.4508825 -1.3757835 -4.1205070 5.7135148 + 3 -2.1379768 1.6020669 0.8559072 -0.4545328 -0.5134116 3.1739818 + 7 8 9 + 1 0.8549216 1.9215499 -2.6501289 + 2 -1.0805724 -2.3985983 2.8553840 + 3 -3.4172178 2.1430415 -1.2518584 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000181 -0.0003111 -0.0003386 0.0024649 -0.0021630 -0.0008548 + 2 -0.0010681 -0.0003489 0.0012644 0.0012567 -0.0020321 0.0005672 + 3 -0.0003654 -0.0006143 0.0011872 0.0006804 -0.0016102 0.0012093 + 7 8 9 + 1 0.0001750 0.0001657 0.0008801 + 2 0.0001566 0.0003146 -0.0001105 + 3 0.0001297 -0.0000674 -0.0005493 + Max gradient component = 2.465E-03 + RMS gradient = 1.024E-03 + Gradient time: CPU 11.26 s wall 11.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.941475 Powell + 0.058525 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 30 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.4859994327 -0.6151472647 0.1006628524 + 2 H 2.0810459078 1.1725682246 -0.6466083876 + 3 C 1.3273247516 0.5489275834 -0.1027705659 + 4 H 0.0480446647 0.9845860507 0.0791996357 + 5 C -1.2946566434 0.6205938850 0.1713622983 + 6 O -1.3352786301 -0.7051116015 -0.1897156528 + 7 H -1.4975522577 0.8278133754 1.2315984907 + 8 H -1.8648738837 1.2437508348 -0.5209532425 + 9 H -0.5693453859 -1.1739902561 0.1786682590 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462584362 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.994359 Powell + 0.005641 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.043085 0.000754 0.010373 0.041658 0.086463 0.091741 + 0.102919 0.113941 0.139809 0.155903 0.159987 0.160121 + 0.160366 0.162431 0.167534 0.316131 0.339157 0.346245 + 0.494644 0.538314 1.094955 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00001401 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00036479 + Calculated Step too Large. Step scaled by 0.628670 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.001569 0.000300 NO + Displacement 0.266737 0.001200 NO + Energy change -0.000133 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.204451 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.4928945132 -0.6042838403 0.1314377100 + 2 H 2.1141660204 1.1761289053 -0.6117225583 + 3 C 1.3271776342 0.5485466362 -0.1217055734 + 4 H 0.0348479179 0.9748350135 0.0178521359 + 5 C -1.3001257007 0.6193586693 0.1719762176 + 6 O -1.3556269244 -0.7075234996 -0.1833686816 + 7 H -1.4603749051 0.8299907106 1.2386958221 + 8 H -1.8967635198 1.2399789556 -0.4997508354 + 9 H -0.5754870797 -1.1730407190 0.1580294504 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.5794146612 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2969 shell pairs + There are 17065 function pairs ( 21036 Cartesian) + Smallest overlap matrix eigenvalue = 3.72E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4594834639 1.27E-03 Done DIIS. Switching to GDM + 2 -229.4623160960 8.70E-03 Normal BFGS step + 3 -229.4625611535 6.20E-03 Normal BFGS step + 4 -229.4626814277 3.37E-03 Normal BFGS step + 5 -229.4627212740 1.30E-03 Normal BFGS step + 6 -229.4627379279 6.07E-04 Normal BFGS step + 7 -229.4627402379 2.03E-04 Normal BFGS step + 8 -229.4627406251 1.24E-04 Normal BFGS step + 9 -229.4627407461 5.63E-05 Normal BFGS step + 10 -229.4627407791 3.62E-05 Normal BFGS step + 11 -229.4627407844 1.99E-05 Normal BFGS step + 12 -229.4627407873 4.26E-06 Normal BFGS step + 13 -229.4627407875 1.72E-06 Normal BFGS step + 14 -229.4627407876 9.11E-07 Normal BFGS step + 15 -229.4627407876 2.74E-07 Normal BFGS step + 16 -229.4627407876 5.79E-08 Normal BFGS step + 17 -229.4627407876 1.40E-08 Normal BFGS step + 18 -229.4627407876 9.99E-09 Convergence criterion met + --------------------------------------- + = 0.7602 + SCF time: CPU 127.39 s wall 129.89 s + SCF energy in the final basis set = -229.4627407876 + Total energy in the final basis set = -229.4627407876 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.614 -19.581 -10.613 -10.557 -1.211 -1.159 -0.782 -0.715 + -0.634 -0.584 -0.560 -0.535 -0.512 -0.488 -0.421 -0.380 + -0.245 + -- Virtual -- + -0.027 -0.023 -0.005 -0.001 0.013 0.030 0.040 0.054 + 0.060 0.084 0.099 0.104 0.126 0.128 0.170 0.176 + 0.186 0.200 0.210 0.224 0.244 0.250 0.271 0.286 + 0.291 0.298 0.336 0.358 0.388 0.425 0.426 0.501 + 0.517 0.528 0.553 0.556 0.581 0.600 0.609 0.629 + 0.639 0.661 0.700 0.739 0.779 0.804 0.816 0.914 + 0.927 0.934 0.963 1.012 1.026 1.030 1.051 1.062 + 1.080 1.118 1.130 1.136 1.178 1.207 1.244 1.270 + 1.277 1.323 1.363 1.405 1.429 1.453 1.473 1.495 + 1.557 1.593 1.618 1.716 1.839 1.941 1.980 2.028 + 2.104 2.212 2.248 2.273 2.397 2.429 2.456 2.504 + 2.663 2.738 2.777 2.835 2.859 2.907 2.966 2.997 + 3.018 3.081 3.092 3.125 3.143 3.153 3.200 3.226 + 3.283 3.313 3.341 3.362 3.440 3.455 3.493 3.514 + 3.552 3.625 3.680 3.732 3.754 3.778 3.802 3.868 + 3.972 3.997 4.040 4.076 4.088 4.093 4.196 4.209 + 4.259 4.333 4.380 4.875 4.922 4.969 5.013 5.073 + 5.083 5.123 5.153 5.207 5.232 5.298 5.346 5.369 + 5.435 5.507 5.510 5.705 5.786 5.898 6.188 6.365 + 6.501 6.759 6.827 6.886 6.974 7.082 7.106 7.137 + 7.167 7.286 7.427 7.500 7.561 24.139 24.288 49.755 + 49.862 + + Beta MOs + -- Occupied -- +-19.610 -19.579 -10.603 -10.545 -1.203 -1.152 -0.768 -0.697 + -0.619 -0.571 -0.549 -0.529 -0.503 -0.465 -0.404 -0.354 + -- Virtual -- + -0.052 -0.031 -0.022 -0.009 -0.003 0.011 0.023 0.036 + 0.051 0.060 0.079 0.094 0.101 0.123 0.124 0.170 + 0.178 0.188 0.201 0.212 0.227 0.244 0.249 0.275 + 0.289 0.298 0.299 0.340 0.360 0.391 0.429 0.431 + 0.507 0.521 0.532 0.558 0.562 0.591 0.608 0.614 + 0.633 0.646 0.680 0.705 0.746 0.784 0.808 0.825 + 0.920 0.932 0.938 0.968 1.016 1.030 1.032 1.057 + 1.067 1.081 1.122 1.136 1.140 1.181 1.210 1.251 + 1.276 1.286 1.332 1.372 1.414 1.438 1.463 1.481 + 1.504 1.562 1.600 1.644 1.720 1.844 1.941 1.985 + 2.035 2.108 2.208 2.258 2.276 2.411 2.431 2.466 + 2.522 2.679 2.764 2.775 2.865 2.892 2.907 2.986 + 3.018 3.029 3.098 3.132 3.153 3.163 3.175 3.234 + 3.242 3.315 3.353 3.358 3.397 3.478 3.490 3.522 + 3.534 3.590 3.659 3.706 3.734 3.781 3.800 3.818 + 3.886 3.962 3.992 4.048 4.083 4.088 4.089 4.196 + 4.238 4.272 4.348 4.398 4.917 4.933 4.998 5.012 + 5.077 5.088 5.129 5.161 5.219 5.243 5.304 5.336 + 5.366 5.446 5.507 5.532 5.688 5.788 5.894 6.181 + 6.374 6.502 6.761 6.825 6.881 6.974 7.074 7.102 + 7.138 7.165 7.287 7.420 7.493 7.553 24.145 24.293 + 49.758 49.867 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.220691 0.074889 + 2 H 0.158550 0.099575 + 3 C -0.041992 0.334546 + 4 H 0.153752 -0.058147 + 5 C -0.416666 0.519290 + 6 O -0.286019 0.040155 + 7 H 0.188228 0.000546 + 8 H 0.177725 -0.011796 + 9 H 0.287112 0.000942 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8204 Y 2.3825 Z 0.2582 + Tot 2.5330 + Quadrupole Moments (Debye-Ang) + XX -27.4611 XY 0.7307 YY -24.4054 + XZ -1.7547 YZ -1.0420 ZZ -24.8430 + Octopole Moments (Debye-Ang^2) + XXX 6.4436 XXY 9.9855 XYY 1.1840 + YYY -5.5213 XXZ -1.6110 XYZ 0.6836 + YYZ -0.2095 XZZ 0.9317 YZZ -0.3605 + ZZZ 0.2051 + Hexadecapole Moments (Debye-Ang^3) + XXXX -324.3666 XXXY 3.8404 XXYY -70.8125 + XYYY 2.3578 YYYY -98.1613 XXXZ 2.6788 + XXYZ -3.5597 XYYZ 0.5463 YYYZ -2.1597 + XXZZ -57.5248 XYZZ -0.5519 YYZZ -22.9480 + XZZZ 2.4929 YZZZ -0.6980 ZZZZ -36.7300 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.8032450 -2.4248304 -0.7615269 0.1625721 1.8050719 7.0189848 + 2 11.8400366 -2.0975772 -9.3670511 -1.3528167 -4.0910381 5.7118406 + 3 -2.6627307 1.4709928 1.3843084 -0.2955335 -0.4202295 3.0096771 + 7 8 9 + 1 0.7168105 1.9902079 -2.7040449 + 2 -1.0952685 -2.3848542 2.8367286 + 3 -3.4374982 2.0844214 -1.1334079 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002754 -0.0002140 -0.0003651 0.0015069 -0.0016463 -0.0012453 + 2 -0.0008910 -0.0002999 0.0011453 0.0006974 -0.0024776 0.0013817 + 3 -0.0000274 -0.0005946 0.0011909 0.0002103 -0.0013342 0.0014796 + 7 8 9 + 1 0.0003259 0.0003952 0.0009674 + 2 0.0001935 0.0001144 0.0001362 + 3 0.0001063 -0.0000713 -0.0009597 + Max gradient component = 2.478E-03 + RMS gradient = 9.720E-04 + Gradient time: CPU 11.33 s wall 11.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.915188 Powell + 0.084812 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 31 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.4928945132 -0.6042838403 0.1314377100 + 2 H 2.1141660204 1.1761289053 -0.6117225583 + 3 C 1.3271776342 0.5485466362 -0.1217055734 + 4 H 0.0348479179 0.9748350135 0.0178521359 + 5 C -1.3001257007 0.6193586693 0.1719762176 + 6 O -1.3556269244 -0.7075234996 -0.1833686816 + 7 H -1.4603749051 0.8299907106 1.2386958221 + 8 H -1.8967635198 1.2399789556 -0.4997508354 + 9 H -0.5754870797 -1.1730407190 0.1580294504 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462740788 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.998933 Powell + 0.001067 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.043127 0.000905 0.010582 0.041848 0.086338 0.091736 + 0.102792 0.113941 0.139860 0.155885 0.159987 0.160122 + 0.160366 0.162534 0.167540 0.316131 0.339157 0.346248 + 0.494750 0.538313 1.094964 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000041 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00020414 + Calculated Step too Large. Step scaled by 0.907889 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.001597 0.000300 NO + Displacement 0.260125 0.001200 NO + Energy change -0.000156 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.211289 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.4856309955 -0.6079645330 0.1041260412 + 2 H 2.1483333950 1.1933774858 -0.5462000757 + 3 C 1.3281543811 0.5462734520 -0.1429508857 + 4 H 0.0183743919 0.9623850234 -0.0360164610 + 5 C -1.3004397142 0.6213762018 0.1715158737 + 6 O -1.3660622204 -0.7136434146 -0.1615987923 + 7 H -1.4370330761 0.8456964082 1.2386449836 + 8 H -1.9192646643 1.2300963674 -0.4916217407 + 9 H -0.5769855327 -1.1736061594 0.1655447440 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.5283507841 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2968 shell pairs + There are 17056 function pairs ( 21027 Cartesian) + Smallest overlap matrix eigenvalue = 3.68E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4608300281 5.64E-04 Done DIIS. Switching to GDM + 2 -229.4625704803 7.28E-03 Normal BFGS step + 3 -229.4627418237 5.60E-03 Normal BFGS step + 4 -229.4628322160 2.65E-03 Normal BFGS step + 5 -229.4628749708 1.64E-03 Normal BFGS step + 6 -229.4628853143 7.67E-04 Normal BFGS step + 7 -229.4628913247 3.46E-04 Normal BFGS step + 8 -229.4628920413 1.77E-04 Normal BFGS step + 9 -229.4628923194 1.18E-04 Normal BFGS step + 10 -229.4628923657 4.35E-05 Normal BFGS step + 11 -229.4628923739 1.08E-05 Normal BFGS step + 12 -229.4628923746 3.31E-06 Normal BFGS step + 13 -229.4628923748 1.17E-06 Normal BFGS step + 14 -229.4628923748 4.89E-07 Normal BFGS step + 15 -229.4628923748 1.35E-07 Normal BFGS step + 16 -229.4628923748 3.39E-08 Normal BFGS step + 17 -229.4628923748 1.82E-08 Normal BFGS step + 18 -229.4628923748 4.04E-09 Convergence criterion met + --------------------------------------- + = 0.7593 + SCF time: CPU 127.22 s wall 129.17 s + SCF energy in the final basis set = -229.4628923748 + Total energy in the final basis set = -229.4628923748 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.616 -19.579 -10.614 -10.555 -1.213 -1.156 -0.781 -0.715 + -0.635 -0.584 -0.560 -0.533 -0.511 -0.489 -0.421 -0.379 + -0.246 + -- Virtual -- + -0.028 -0.023 -0.005 -0.001 0.013 0.029 0.041 0.055 + 0.059 0.086 0.100 0.103 0.126 0.128 0.170 0.177 + 0.191 0.200 0.212 0.221 0.238 0.251 0.272 0.286 + 0.290 0.299 0.337 0.358 0.387 0.428 0.430 0.499 + 0.520 0.529 0.551 0.558 0.583 0.600 0.611 0.629 + 0.644 0.663 0.700 0.734 0.781 0.798 0.812 0.910 + 0.936 0.940 0.954 1.010 1.029 1.032 1.048 1.067 + 1.081 1.113 1.127 1.136 1.180 1.204 1.244 1.270 + 1.281 1.320 1.368 1.405 1.431 1.451 1.475 1.495 + 1.555 1.603 1.627 1.710 1.842 1.943 1.977 2.028 + 2.104 2.214 2.245 2.279 2.403 2.432 2.457 2.508 + 2.673 2.729 2.774 2.839 2.856 2.904 2.970 3.003 + 3.015 3.087 3.098 3.122 3.143 3.151 3.202 3.231 + 3.284 3.318 3.344 3.360 3.439 3.452 3.492 3.516 + 3.551 3.629 3.676 3.732 3.756 3.779 3.804 3.874 + 3.968 4.000 4.039 4.074 4.091 4.097 4.197 4.216 + 4.259 4.334 4.384 4.888 4.925 4.973 5.005 5.076 + 5.080 5.124 5.154 5.210 5.234 5.298 5.344 5.368 + 5.437 5.508 5.510 5.706 5.783 5.896 6.189 6.367 + 6.497 6.755 6.831 6.887 6.975 7.079 7.109 7.137 + 7.168 7.286 7.428 7.500 7.562 24.137 24.287 49.756 + 49.863 + + Beta MOs + -- Occupied -- +-19.612 -19.577 -10.604 -10.544 -1.205 -1.150 -0.767 -0.697 + -0.617 -0.572 -0.549 -0.527 -0.505 -0.464 -0.403 -0.354 + -- Virtual -- + -0.052 -0.030 -0.023 -0.009 -0.003 0.011 0.023 0.036 + 0.051 0.059 0.080 0.095 0.101 0.123 0.125 0.170 + 0.178 0.194 0.201 0.214 0.223 0.240 0.250 0.275 + 0.289 0.298 0.300 0.341 0.361 0.391 0.433 0.434 + 0.505 0.525 0.531 0.555 0.564 0.591 0.608 0.616 + 0.633 0.651 0.681 0.707 0.739 0.787 0.803 0.822 + 0.916 0.940 0.944 0.960 1.014 1.031 1.035 1.052 + 1.071 1.082 1.117 1.133 1.140 1.183 1.207 1.250 + 1.276 1.290 1.329 1.377 1.414 1.440 1.461 1.484 + 1.504 1.560 1.611 1.650 1.714 1.847 1.943 1.981 + 2.034 2.107 2.210 2.255 2.280 2.417 2.432 2.467 + 2.523 2.687 2.750 2.772 2.865 2.887 2.905 2.989 + 3.019 3.027 3.099 3.133 3.152 3.162 3.175 3.232 + 3.246 3.313 3.355 3.363 3.391 3.476 3.486 3.521 + 3.531 3.589 3.660 3.701 3.733 3.785 3.800 3.816 + 3.889 3.949 3.993 4.043 4.076 4.087 4.092 4.194 + 4.241 4.271 4.349 4.398 4.910 4.936 4.999 5.005 + 5.073 5.086 5.130 5.161 5.221 5.245 5.303 5.336 + 5.362 5.447 5.508 5.531 5.685 5.784 5.891 6.182 + 6.376 6.497 6.757 6.829 6.882 6.975 7.070 7.105 + 7.138 7.166 7.288 7.421 7.493 7.555 24.143 24.293 + 49.759 49.868 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.216685 0.076462 + 2 H 0.164099 0.103052 + 3 C -0.045686 0.343245 + 4 H 0.152899 -0.061771 + 5 C -0.416289 0.508022 + 6 O -0.289089 0.040324 + 7 H 0.185020 0.000816 + 8 H 0.179034 -0.010715 + 9 H 0.286697 0.000566 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9593 Y 2.4084 Z 0.2788 + Tot 2.6074 + Quadrupole Moments (Debye-Ang) + XX -27.3896 XY 0.7193 YY -24.4333 + XZ -1.6097 YZ -0.9957 ZZ -24.8088 + Octopole Moments (Debye-Ang^2) + XXX 7.1632 XXY 10.2702 XYY 1.5194 + YYY -5.3049 XXZ -1.5643 XYZ 0.6546 + YYZ 0.0062 XZZ 1.1201 YZZ -0.3801 + ZZZ 0.5767 + Hexadecapole Moments (Debye-Ang^3) + XXXX -324.8227 XXXY 3.4777 XXYY -70.9627 + XYYY 2.1830 YYYY -98.7062 XXXZ 4.1946 + XXYZ -3.4450 XYYZ 1.0610 YYYZ -2.0135 + XXZZ -57.7128 XYZZ -0.6788 YYZZ -22.9361 + XZZZ 3.8437 YZZZ -0.5670 ZZZZ -35.8956 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7037025 -2.5049945 -0.7178030 0.0594588 1.8242910 7.0869961 + 2 11.9079565 -2.1493366 -9.4250548 -1.3172762 -4.0775814 5.7265382 + 3 -2.5391770 1.2355754 1.4949421 -0.1296967 -0.3488432 2.7641369 + 7 8 9 + 1 0.6453769 2.0488364 -2.7384592 + 2 -1.1380714 -2.3479394 2.8207649 + 3 -3.4311859 2.0549540 -1.1007057 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001511 -0.0000967 -0.0016209 0.0038145 -0.0029332 -0.0004064 + 2 -0.0006292 -0.0003127 0.0018319 -0.0004774 -0.0016447 0.0008603 + 3 -0.0003372 -0.0005328 0.0017878 -0.0009892 -0.0004026 0.0014033 + 7 8 9 + 1 0.0002622 0.0003940 0.0007377 + 2 0.0000625 0.0002925 0.0000167 + 3 0.0000447 -0.0000821 -0.0008920 + Max gradient component = 3.814E-03 + RMS gradient = 1.245E-03 + Gradient time: CPU 11.18 s wall 11.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.909056 Powell + 0.090944 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 32 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.4856309955 -0.6079645330 0.1041260412 + 2 H 2.1483333950 1.1933774858 -0.5462000757 + 3 C 1.3281543811 0.5462734520 -0.1429508857 + 4 H 0.0183743919 0.9623850234 -0.0360164610 + 5 C -1.3004397142 0.6213762018 0.1715158737 + 6 O -1.3660622204 -0.7136434146 -0.1615987923 + 7 H -1.4370330761 0.8456964082 1.2386449836 + 8 H -1.9192646643 1.2300963674 -0.4916217407 + 9 H -0.5769855327 -1.1736061594 0.1655447440 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462892375 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.993337 Powell + 0.006663 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.043828 0.000701 0.010736 0.041770 0.085782 0.091725 + 0.102268 0.113932 0.139858 0.155914 0.159984 0.160124 + 0.160365 0.162558 0.167558 0.316130 0.339157 0.346248 + 0.494675 0.538307 1.094951 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00006030 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00026778 + Calculated Step too Large. Step scaled by 0.759645 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.001815 0.000300 NO + Displacement 0.257068 0.001200 NO + Energy change -0.000152 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.210461 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5064313213 -0.5980054825 0.1064330266 + 2 H 2.1752654946 1.2151315429 -0.4941206677 + 3 C 1.3360088415 0.5462727465 -0.1743471329 + 4 H 0.0140941557 0.9449880744 -0.0925816009 + 5 C -1.3024917692 0.6209298373 0.1706896007 + 6 O -1.3891178935 -0.7158966739 -0.1574051555 + 7 H -1.4097212650 0.8476011185 1.2402908873 + 8 H -1.9395452228 1.2286669377 -0.4758838821 + 9 H -0.6102157068 -1.1856972695 0.1783686118 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.0558514964 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2965 shell pairs + There are 17047 function pairs ( 21015 Cartesian) + Smallest overlap matrix eigenvalue = 3.68E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4597215970 9.97E-04 Done DIIS. Switching to GDM + 2 -229.4624835512 1.02E-02 Normal BFGS step + 3 -229.4627341962 7.71E-03 Normal BFGS step + 4 -229.4629017282 2.56E-03 Normal BFGS step + 5 -229.4629523220 1.23E-03 Normal BFGS step + 6 -229.4629668097 6.87E-04 Normal BFGS step + 7 -229.4629702377 5.71E-04 Normal BFGS step + 8 -229.4629714789 1.65E-04 Normal BFGS step + 9 -229.4629716429 1.16E-04 Normal BFGS step + 10 -229.4629717577 3.46E-05 Normal BFGS step + 11 -229.4629717672 1.11E-05 Normal BFGS step + 12 -229.4629717691 6.36E-06 Normal BFGS step + 13 -229.4629717692 1.68E-06 Normal BFGS step + 14 -229.4629717692 4.16E-07 Normal BFGS step + 15 -229.4629717692 1.71E-07 Normal BFGS step + 16 -229.4629717692 7.49E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.978012580117205E-009 + 17 -229.4629717692 3.36E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.978012580117205E-009 + 18 -229.4629717692 1.44E-08 Normal BFGS step + 19 -229.4629717692 5.13E-09 Convergence criterion met + --------------------------------------- + = 0.7588 + SCF time: CPU 134.31 s wall 137.53 s + SCF energy in the final basis set = -229.4629717692 + Total energy in the final basis set = -229.4629717692 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.615 -19.580 -10.614 -10.555 -1.212 -1.156 -0.780 -0.714 + -0.633 -0.584 -0.560 -0.532 -0.509 -0.490 -0.421 -0.380 + -0.246 + -- Virtual -- + -0.027 -0.023 -0.005 -0.001 0.013 0.029 0.040 0.055 + 0.059 0.088 0.101 0.102 0.126 0.128 0.168 0.175 + 0.196 0.200 0.212 0.220 0.233 0.250 0.272 0.286 + 0.288 0.300 0.336 0.359 0.386 0.431 0.434 0.497 + 0.520 0.531 0.547 0.560 0.583 0.599 0.613 0.629 + 0.649 0.665 0.701 0.727 0.784 0.793 0.810 0.903 + 0.941 0.944 0.948 1.004 1.028 1.037 1.041 1.075 + 1.083 1.105 1.123 1.137 1.182 1.196 1.241 1.271 + 1.286 1.317 1.370 1.405 1.430 1.450 1.469 1.490 + 1.554 1.606 1.630 1.712 1.837 1.941 1.969 2.022 + 2.090 2.217 2.235 2.280 2.408 2.436 2.455 2.503 + 2.687 2.721 2.773 2.840 2.852 2.903 2.968 3.006 + 3.014 3.084 3.095 3.121 3.142 3.150 3.205 3.237 + 3.282 3.321 3.342 3.352 3.436 3.448 3.491 3.519 + 3.548 3.625 3.671 3.729 3.755 3.780 3.804 3.875 + 3.963 4.002 4.031 4.072 4.090 4.098 4.191 4.219 + 4.253 4.334 4.384 4.882 4.928 4.976 4.998 5.077 + 5.080 5.125 5.151 5.208 5.235 5.295 5.345 5.368 + 5.439 5.503 5.509 5.704 5.778 5.892 6.190 6.368 + 6.492 6.752 6.828 6.887 6.970 7.078 7.104 7.132 + 7.163 7.289 7.426 7.498 7.560 24.134 24.287 49.755 + 49.863 + + Beta MOs + -- Occupied -- +-19.611 -19.578 -10.603 -10.544 -1.204 -1.150 -0.766 -0.696 + -0.616 -0.572 -0.548 -0.526 -0.505 -0.464 -0.404 -0.353 + -- Virtual -- + -0.053 -0.030 -0.022 -0.009 -0.003 0.011 0.023 0.036 + 0.052 0.059 0.082 0.097 0.099 0.123 0.126 0.168 + 0.177 0.200 0.200 0.214 0.220 0.236 0.249 0.276 + 0.288 0.298 0.302 0.339 0.361 0.390 0.436 0.439 + 0.503 0.526 0.533 0.551 0.566 0.591 0.607 0.618 + 0.633 0.658 0.682 0.710 0.730 0.791 0.797 0.820 + 0.909 0.945 0.947 0.955 1.008 1.031 1.041 1.044 + 1.078 1.083 1.110 1.131 1.141 1.185 1.199 1.248 + 1.276 1.295 1.326 1.378 1.414 1.439 1.459 1.477 + 1.502 1.558 1.616 1.651 1.716 1.842 1.942 1.972 + 2.028 2.094 2.212 2.244 2.281 2.420 2.438 2.465 + 2.517 2.701 2.738 2.773 2.866 2.881 2.905 2.989 + 3.020 3.025 3.095 3.130 3.148 3.164 3.175 3.231 + 3.254 3.309 3.355 3.370 3.379 3.475 3.480 3.523 + 3.527 3.589 3.653 3.696 3.732 3.789 3.798 3.814 + 3.889 3.941 3.998 4.035 4.069 4.084 4.095 4.189 + 4.242 4.266 4.349 4.398 4.902 4.939 4.995 5.005 + 5.072 5.086 5.131 5.157 5.220 5.248 5.300 5.339 + 5.359 5.448 5.505 5.528 5.684 5.778 5.887 6.184 + 6.376 6.493 6.755 6.825 6.881 6.970 7.069 7.100 + 7.133 7.161 7.290 7.419 7.490 7.552 24.140 24.292 + 49.757 49.868 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.217282 0.076069 + 2 H 0.167607 0.102534 + 3 C -0.048656 0.341230 + 4 H 0.149712 -0.063566 + 5 C -0.414900 0.510662 + 6 O -0.287749 0.042304 + 7 H 0.182747 0.001118 + 8 H 0.181274 -0.010532 + 9 H 0.287247 0.000181 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9514 Y 2.3850 Z 0.3052 + Tot 2.5859 + Quadrupole Moments (Debye-Ang) + XX -27.4866 XY 0.7867 YY -24.3269 + XZ -1.6528 YZ -0.9511 ZZ -24.8094 + Octopole Moments (Debye-Ang^2) + XXX 7.1856 XXY 10.4999 XYY 1.5420 + YYY -5.4797 XXZ -1.6517 XYZ 0.7892 + YYZ 0.2645 XZZ 1.1455 YZZ -0.4808 + ZZZ 0.9824 + Hexadecapole Moments (Debye-Ang^3) + XXXX -331.0855 XXXY 2.7579 XXYY -71.5674 + XYYY 1.7531 YYYY -98.2520 XXXZ 4.2686 + XXYZ -3.2652 XYYZ 1.1847 YYYZ -1.6422 + XXZZ -58.7979 XYZZ -0.9037 YYZZ -22.9310 + XZZZ 4.1987 YZZZ -0.1775 ZZZZ -35.7964 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7293018 -2.5678916 -0.5365041 0.0875526 1.7491104 7.0564500 + 2 11.8124977 -2.1943063 -9.3257105 -1.2672128 -4.0435720 5.6600097 + 3 -2.8408592 1.0190138 1.9751042 0.0035076 -0.3235808 2.7650127 + 7 8 9 + 1 0.5442138 2.0985703 -2.7021995 + 2 -1.1471966 -2.3404165 2.8459073 + 3 -3.4353434 2.0003289 -1.1631838 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004348 0.0003825 -0.0008180 0.0033793 -0.0031347 -0.0009635 + 2 -0.0003520 -0.0007510 0.0023786 -0.0010589 -0.0007484 0.0003852 + 3 -0.0002332 -0.0002061 0.0009854 -0.0010753 0.0003774 0.0009695 + 7 8 9 + 1 -0.0000487 0.0001810 0.0005873 + 2 -0.0000651 0.0001088 0.0001028 + 3 -0.0000306 -0.0000690 -0.0007181 + Max gradient component = 3.379E-03 + RMS gradient = 1.148E-03 + Gradient time: CPU 11.26 s wall 11.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.973100 Powell + 0.026900 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 33 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5064313213 -0.5980054825 0.1064330266 + 2 H 2.1752654946 1.2151315429 -0.4941206677 + 3 C 1.3360088415 0.5462727465 -0.1743471329 + 4 H 0.0140941557 0.9449880744 -0.0925816009 + 5 C -1.3024917692 0.6209298373 0.1706896007 + 6 O -1.3891178935 -0.7158966739 -0.1574051555 + 7 H -1.4097212650 0.8476011185 1.2402908873 + 8 H -1.9395452228 1.2286669377 -0.4758838821 + 9 H -0.6102157068 -1.1856972695 0.1783686118 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.462971769 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.995841 Powell + 0.004159 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.043327 0.000826 0.010743 0.041854 0.085600 0.091722 + 0.102126 0.113948 0.139860 0.155998 0.160002 0.160132 + 0.160367 0.163562 0.167719 0.316131 0.339157 0.346248 + 0.494673 0.538306 1.094951 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00007941 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00016175 + Step Taken. Stepsize is 0.151060 + + Maximum Tolerance Cnvgd? + Gradient 0.001977 0.000300 NO + Displacement 0.107552 0.001200 NO + Energy change -0.000079 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.102068 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.4889373326 -0.5957600004 0.1174893129 + 2 H 2.1731095602 1.2158585298 -0.4760666513 + 3 C 1.3253116770 0.5434828112 -0.1881201844 + 4 H 0.0155018727 0.9464126300 -0.1188182854 + 5 C -1.2992252162 0.6219729910 0.1692379623 + 6 O -1.3752494697 -0.7126736313 -0.1700761909 + 7 H -1.3904936340 0.8396770666 1.2418452279 + 8 H -1.9468305793 1.2304721110 -0.4656929573 + 9 H -0.6103535873 -1.1854516764 0.1916454535 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.4036046707 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2968 shell pairs + There are 17056 function pairs ( 21027 Cartesian) + Smallest overlap matrix eigenvalue = 3.74E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4646728561 6.96E-04 Done DIIS. Switching to GDM + 2 -229.4629005782 4.43E-03 Normal BFGS step + 3 -229.4629713207 3.33E-03 Normal BFGS step + 4 -229.4629981431 2.19E-03 Normal BFGS step + 5 -229.4630172125 8.16E-04 Normal BFGS step + 6 -229.4630217870 5.16E-04 Normal BFGS step + 7 -229.4630233142 1.77E-04 Normal BFGS step + 8 -229.4630236185 1.11E-04 Normal BFGS step + 9 -229.4630237191 9.51E-05 Normal BFGS step + 10 -229.4630237402 1.50E-05 Normal BFGS step + 11 -229.4630237432 9.16E-06 Normal BFGS step + 12 -229.4630237439 2.63E-06 Normal BFGS step + 13 -229.4630237439 8.19E-07 Normal BFGS step + 14 -229.4630237439 4.00E-07 Normal BFGS step + 15 -229.4630237439 1.64E-07 Normal BFGS step + 16 -229.4630237439 7.35E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 5.897137514421225E-009 + 17 -229.4630237439 3.02E-08 Normal BFGS step + 18 -229.4630237439 9.44E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 128.08 s wall 130.79 s + SCF energy in the final basis set = -229.4630237439 + Total energy in the final basis set = -229.4630237439 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.613 -19.581 -10.612 -10.555 -1.211 -1.157 -0.781 -0.714 + -0.633 -0.585 -0.560 -0.532 -0.508 -0.488 -0.421 -0.381 + -0.244 + -- Virtual -- + -0.027 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.060 0.088 0.102 0.102 0.126 0.128 0.167 0.176 + 0.197 0.201 0.212 0.221 0.231 0.250 0.272 0.286 + 0.289 0.301 0.336 0.359 0.384 0.433 0.436 0.498 + 0.520 0.532 0.547 0.561 0.583 0.600 0.612 0.629 + 0.651 0.668 0.704 0.725 0.783 0.793 0.810 0.901 + 0.942 0.944 0.948 1.002 1.026 1.038 1.042 1.081 + 1.084 1.106 1.124 1.143 1.181 1.200 1.242 1.271 + 1.285 1.319 1.371 1.405 1.433 1.449 1.468 1.489 + 1.555 1.610 1.629 1.715 1.833 1.944 1.970 2.018 + 2.093 2.213 2.239 2.287 2.410 2.440 2.453 2.505 + 2.692 2.719 2.777 2.842 2.852 2.904 2.966 3.007 + 3.016 3.083 3.094 3.123 3.140 3.155 3.209 3.241 + 3.284 3.318 3.337 3.350 3.436 3.446 3.492 3.521 + 3.551 3.624 3.669 3.730 3.759 3.783 3.807 3.876 + 3.960 4.006 4.030 4.073 4.088 4.098 4.194 4.224 + 4.251 4.340 4.391 4.883 4.929 4.977 4.999 5.079 + 5.083 5.128 5.149 5.208 5.239 5.295 5.346 5.369 + 5.442 5.496 5.511 5.707 5.776 5.894 6.190 6.371 + 6.492 6.755 6.829 6.889 6.975 7.080 7.106 7.129 + 7.163 7.292 7.427 7.502 7.559 24.134 24.288 49.754 + 49.865 + + Beta MOs + -- Occupied -- +-19.610 -19.578 -10.602 -10.544 -1.203 -1.150 -0.767 -0.696 + -0.616 -0.572 -0.549 -0.526 -0.504 -0.462 -0.406 -0.353 + -- Virtual -- + -0.051 -0.030 -0.022 -0.009 -0.004 0.011 0.023 0.036 + 0.052 0.059 0.082 0.098 0.099 0.122 0.125 0.167 + 0.178 0.200 0.202 0.214 0.221 0.235 0.249 0.276 + 0.288 0.298 0.304 0.338 0.361 0.388 0.438 0.441 + 0.504 0.526 0.534 0.551 0.566 0.591 0.608 0.618 + 0.634 0.661 0.683 0.713 0.728 0.789 0.797 0.819 + 0.907 0.945 0.948 0.955 1.006 1.030 1.042 1.044 + 1.083 1.086 1.111 1.131 1.147 1.184 1.203 1.249 + 1.276 1.295 1.327 1.380 1.415 1.441 1.458 1.475 + 1.502 1.559 1.618 1.653 1.719 1.838 1.946 1.974 + 2.025 2.097 2.209 2.248 2.288 2.420 2.444 2.463 + 2.521 2.709 2.735 2.780 2.870 2.881 2.906 2.988 + 3.022 3.026 3.097 3.131 3.149 3.170 3.179 3.235 + 3.258 3.309 3.355 3.368 3.377 3.477 3.480 3.525 + 3.529 3.593 3.654 3.695 3.737 3.797 3.799 3.816 + 3.890 3.946 4.003 4.036 4.071 4.086 4.098 4.193 + 4.249 4.266 4.356 4.407 4.917 4.942 4.997 5.006 + 5.073 5.094 5.136 5.156 5.220 5.254 5.299 5.341 + 5.362 5.451 5.502 5.528 5.690 5.777 5.889 6.184 + 6.380 6.492 6.758 6.826 6.884 6.975 7.071 7.103 + 7.130 7.162 7.293 7.420 7.495 7.551 24.140 24.293 + 49.757 49.869 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.220009 0.071655 + 2 H 0.168380 0.099512 + 3 C -0.052196 0.331439 + 4 H 0.150842 -0.059625 + 5 C -0.415947 0.521109 + 6 O -0.284697 0.045976 + 7 H 0.183019 0.001042 + 8 H 0.182501 -0.010594 + 9 H 0.288108 -0.000514 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8872 Y 2.3760 Z 0.3452 + Tot 2.5596 + Quadrupole Moments (Debye-Ang) + XX -27.4299 XY 0.7902 YY -24.2834 + XZ -1.7184 YZ -0.9675 ZZ -24.8122 + Octopole Moments (Debye-Ang^2) + XXX 7.0686 XXY 10.2995 XYY 1.4833 + YYY -5.5365 XXZ -1.6613 XYZ 0.9273 + YYZ 0.4387 XZZ 1.1562 YZZ -0.5298 + ZZZ 1.2804 + Hexadecapole Moments (Debye-Ang^3) + XXXX -326.7539 XXXY 2.7141 XXYY -70.6320 + XYYY 1.8565 YYYY -97.8093 XXXZ 3.8232 + XXYZ -3.1950 XYYZ 1.0430 YYYZ -1.5483 + XXZZ -58.2467 XYZZ -0.8499 YYZZ -22.9229 + XZZZ 3.8188 YZZZ -0.0511 ZZZZ -36.0639 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7037776 -2.6012101 -0.6647280 0.2080494 1.7944021 6.9912003 + 2 11.7609487 -2.2122476 -9.2500894 -1.2650335 -4.0818250 5.6601560 + 3 -3.0898634 0.9430209 2.2489865 0.0447493 -0.3305576 2.9456167 + 7 8 9 + 1 0.4890470 2.1379395 -2.6509226 + 2 -1.1241001 -2.3571824 2.8693734 + 3 -3.4610432 1.9703926 -1.2713018 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006182 0.0002078 0.0004436 0.0004563 -0.0010678 0.0003296 + 2 0.0003518 -0.0003152 0.0010389 -0.0016031 0.0008867 -0.0006134 + 3 -0.0002060 -0.0000818 0.0005060 -0.0005860 0.0003412 0.0005955 + 7 8 9 + 1 -0.0000850 0.0001901 0.0001437 + 2 -0.0001046 0.0002829 0.0000760 + 3 -0.0000062 -0.0000143 -0.0005484 + Max gradient component = 1.603E-03 + RMS gradient = 5.675E-04 + Gradient time: CPU 11.15 s wall 11.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.469454 Powell + 0.530546 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 34 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.4889373326 -0.5957600004 0.1174893129 + 2 H 2.1731095602 1.2158585298 -0.4760666513 + 3 C 1.3253116770 0.5434828112 -0.1881201844 + 4 H 0.0155018727 0.9464126300 -0.1188182854 + 5 C -1.2992252162 0.6219729910 0.1692379623 + 6 O -1.3752494697 -0.7126736313 -0.1700761909 + 7 H -1.3904936340 0.8396770666 1.2418452279 + 8 H -1.9468305793 1.2304721110 -0.4656929573 + 9 H -0.6103535873 -1.1854516764 0.1916454535 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.463023744 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.997536 Powell + 0.002464 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.043094 0.001431 0.010373 0.041174 0.084922 0.091700 + 0.101824 0.113972 0.139889 0.156055 0.159807 0.160150 + 0.160363 0.164092 0.167055 0.316130 0.339157 0.346247 + 0.494693 0.538309 1.094935 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00004953 + Step Taken. Stepsize is 0.095104 + + Maximum Tolerance Cnvgd? + Gradient 0.000941 0.000300 NO + Displacement 0.074383 0.001200 NO + Energy change -0.000052 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079165 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5001755558 -0.5892121211 0.1334470016 + 2 H 2.1703984572 1.2227732823 -0.4728736283 + 3 C 1.3258391623 0.5430833020 -0.1925986916 + 4 H 0.0136728516 0.9452543041 -0.1345487826 + 5 C -1.2931087015 0.6209598249 0.1671917473 + 6 O -1.3831992086 -0.7107721065 -0.1781704467 + 7 H -1.3750973232 0.8335525898 1.2415417356 + 8 H -1.9477900033 1.2321397810 -0.4575950392 + 9 H -0.6301828343 -1.1937880250 0.1950497912 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.2801584152 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2968 shell pairs + There are 17056 function pairs ( 21027 Cartesian) + Smallest overlap matrix eigenvalue = 3.76E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4628897747 6.01E-04 Done DIIS. Switching to GDM + 2 -229.4629996857 2.06E-03 Normal BFGS step + 3 -229.4630326687 1.70E-03 Normal BFGS step + 4 -229.4630413542 9.23E-04 Normal BFGS step + 5 -229.4630460641 6.69E-04 Normal BFGS step + 6 -229.4630477396 3.61E-04 Normal BFGS step + 7 -229.4630483099 2.49E-04 Normal BFGS step + 8 -229.4630484942 7.43E-05 Normal BFGS step + 9 -229.4630485253 3.69E-05 Normal BFGS step + 10 -229.4630485391 1.18E-05 Normal BFGS step + 11 -229.4630485405 5.74E-06 Normal BFGS step + 12 -229.4630485408 1.20E-06 Normal BFGS step + 13 -229.4630485408 5.10E-07 Normal BFGS step + 14 -229.4630485408 1.51E-07 Normal BFGS step + 15 -229.4630485408 5.79E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 4.807073739065970E-009 + 16 -229.4630485408 1.26E-08 Normal BFGS step + 17 -229.4630485408 6.95E-09 Convergence criterion met + --------------------------------------- + = 0.7587 + SCF time: CPU 120.80 s wall 122.59 s + SCF energy in the final basis set = -229.4630485408 + Total energy in the final basis set = -229.4630485408 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.613 -19.581 -10.612 -10.555 -1.210 -1.158 -0.781 -0.713 + -0.632 -0.585 -0.561 -0.532 -0.507 -0.488 -0.422 -0.381 + -0.244 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.060 0.089 0.102 0.102 0.125 0.128 0.167 0.175 + 0.197 0.201 0.211 0.221 0.231 0.249 0.271 0.286 + 0.289 0.301 0.335 0.359 0.384 0.433 0.437 0.498 + 0.519 0.532 0.547 0.561 0.583 0.600 0.612 0.628 + 0.651 0.671 0.705 0.724 0.782 0.792 0.811 0.899 + 0.942 0.944 0.948 1.000 1.027 1.037 1.044 1.081 + 1.086 1.105 1.125 1.144 1.180 1.198 1.242 1.271 + 1.286 1.320 1.371 1.405 1.429 1.449 1.465 1.488 + 1.554 1.611 1.629 1.716 1.829 1.943 1.969 2.017 + 2.087 2.212 2.235 2.286 2.410 2.442 2.451 2.504 + 2.693 2.718 2.779 2.841 2.852 2.904 2.966 3.009 + 3.016 3.084 3.091 3.124 3.138 3.156 3.211 3.242 + 3.284 3.322 3.338 3.352 3.436 3.444 3.493 3.521 + 3.551 3.622 3.669 3.728 3.761 3.783 3.807 3.877 + 3.961 4.008 4.029 4.075 4.088 4.098 4.192 4.227 + 4.251 4.339 4.389 4.886 4.929 4.979 4.999 5.079 + 5.082 5.129 5.148 5.205 5.241 5.295 5.347 5.369 + 5.446 5.493 5.511 5.708 5.776 5.894 6.190 6.370 + 6.494 6.754 6.826 6.888 6.971 7.080 7.100 7.128 + 7.161 7.291 7.425 7.501 7.559 24.135 24.288 49.754 + 49.864 + + Beta MOs + -- Occupied -- +-19.610 -19.579 -10.602 -10.543 -1.202 -1.151 -0.767 -0.696 + -0.616 -0.572 -0.549 -0.526 -0.504 -0.462 -0.407 -0.353 + -- Virtual -- + -0.051 -0.030 -0.022 -0.009 -0.004 0.011 0.023 0.036 + 0.052 0.059 0.083 0.098 0.099 0.122 0.125 0.166 + 0.177 0.200 0.202 0.213 0.221 0.235 0.248 0.276 + 0.288 0.298 0.304 0.336 0.361 0.388 0.438 0.442 + 0.505 0.525 0.535 0.551 0.566 0.591 0.608 0.618 + 0.633 0.662 0.685 0.714 0.727 0.788 0.796 0.820 + 0.905 0.945 0.948 0.955 1.004 1.031 1.041 1.046 + 1.081 1.088 1.111 1.132 1.148 1.184 1.202 1.249 + 1.277 1.295 1.327 1.379 1.414 1.438 1.459 1.471 + 1.502 1.559 1.617 1.655 1.720 1.834 1.945 1.972 + 2.023 2.091 2.208 2.244 2.287 2.419 2.448 2.461 + 2.519 2.711 2.731 2.782 2.870 2.880 2.906 2.987 + 3.023 3.027 3.095 3.128 3.149 3.171 3.176 3.237 + 3.258 3.309 3.357 3.368 3.379 3.476 3.479 3.523 + 3.530 3.592 3.652 3.694 3.735 3.798 3.800 3.817 + 3.890 3.946 4.005 4.034 4.072 4.086 4.097 4.191 + 4.252 4.264 4.355 4.404 4.914 4.940 4.997 5.009 + 5.074 5.092 5.136 5.154 5.217 5.257 5.298 5.341 + 5.361 5.454 5.498 5.528 5.690 5.777 5.889 6.183 + 6.378 6.494 6.757 6.823 6.883 6.972 7.072 7.098 + 7.129 7.160 7.293 7.419 7.493 7.550 24.141 24.293 + 49.757 49.868 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.221237 0.072790 + 2 H 0.168287 0.100486 + 3 C -0.051341 0.335246 + 4 H 0.150822 -0.060098 + 5 C -0.417136 0.515119 + 6 O -0.283933 0.046048 + 7 H 0.182937 0.001261 + 8 H 0.183049 -0.010132 + 9 H 0.288550 -0.000720 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8535 Y 2.3473 Z 0.3484 + Tot 2.5218 + Quadrupole Moments (Debye-Ang) + XX -27.5288 XY 0.8331 YY -24.1956 + XZ -1.8021 YZ -0.9678 ZZ -24.8396 + Octopole Moments (Debye-Ang^2) + XXX 6.8144 XXY 10.2257 XYY 1.3815 + YYY -5.7146 XXZ -1.7277 XYZ 1.0239 + YYZ 0.4719 XZZ 1.1039 YZZ -0.5813 + ZZZ 1.2923 + Hexadecapole Moments (Debye-Ang^3) + XXXX -328.6837 XXXY 2.2894 XXYY -70.6667 + XYYY 1.7097 YYYY -97.2610 XXXZ 2.9650 + XXYZ -3.1350 XYYZ 0.7793 YYYZ -1.4129 + XXZZ -58.5937 XYZZ -0.9142 YYZZ -22.9303 + XZZZ 3.2016 YZZZ 0.1010 ZZZZ -36.3442 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7839682 -2.5867452 -0.5323236 0.1799235 1.7287370 6.9879400 + 2 11.6974232 -2.2277787 -9.1624818 -1.2936989 -4.0491257 5.6023973 + 3 -3.3156643 0.9261037 2.4285474 0.0986438 -0.3432050 3.0542870 + 7 8 9 + 1 0.4578623 2.1543096 -2.6057356 + 2 -1.1085087 -2.3548918 2.8966652 + 3 -3.4659483 1.9418639 -1.3246282 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004178 0.0001206 -0.0013047 0.0013276 -0.0001691 -0.0008274 + 2 -0.0008296 -0.0004256 0.0019697 -0.0007849 -0.0000983 0.0003036 + 3 0.0001416 -0.0000028 0.0003758 -0.0009479 0.0006401 0.0001349 + 7 8 9 + 1 -0.0001507 0.0001523 0.0004336 + 2 -0.0001209 -0.0001336 0.0001196 + 3 -0.0000792 -0.0000536 -0.0002089 + Max gradient component = 1.970E-03 + RMS gradient = 6.570E-04 + Gradient time: CPU 11.16 s wall 11.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.830902 Powell + 0.169098 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 35 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5001755558 -0.5892121211 0.1334470016 + 2 H 2.1703984572 1.2227732823 -0.4728736283 + 3 C 1.3258391623 0.5430833020 -0.1925986916 + 4 H 0.0136728516 0.9452543041 -0.1345487826 + 5 C -1.2931087015 0.6209598249 0.1671917473 + 6 O -1.3831992086 -0.7107721065 -0.1781704467 + 7 H -1.3750973232 0.8335525898 1.2415417356 + 8 H -1.9477900033 1.2321397810 -0.4575950392 + 9 H -0.6301828343 -1.1937880250 0.1950497912 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.463048541 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.999993 Powell + 0.000007 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.043792 0.001331 0.010356 0.040719 0.084306 0.091835 + 0.102227 0.114286 0.139916 0.156146 0.159398 0.160261 + 0.160370 0.164324 0.167640 0.316137 0.339158 0.346257 + 0.494789 0.538327 1.095084 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000774 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00003353 + Step Taken. Stepsize is 0.080302 + + Maximum Tolerance Cnvgd? + Gradient 0.001478 0.000300 NO + Displacement 0.049623 0.001200 NO + Energy change -0.000025 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.057858 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.4964156802 -0.5905358380 0.1291860337 + 2 H 2.1716676505 1.2279054009 -0.4578666479 + 3 C 1.3254073610 0.5409749540 -0.1998676985 + 4 H 0.0137419911 0.9472223868 -0.1474823539 + 5 C -1.2926484018 0.6213632405 0.1648829421 + 6 O -1.3777306040 -0.7102505887 -0.1824434247 + 7 H -1.3659254597 0.8318518573 1.2403504302 + 8 H -1.9534620397 1.2327476991 -0.4535928069 + 9 H -0.6367582216 -1.1972882806 0.2082772132 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.3389135921 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2969 shell pairs + There are 17077 function pairs ( 21057 Cartesian) + Smallest overlap matrix eigenvalue = 3.83E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4629513092 2.00E-04 Done DIIS. Switching to GDM + 2 -229.4630299375 2.01E-03 Normal BFGS step + 3 -229.4630442297 1.52E-03 Normal BFGS step + 4 -229.4630509531 6.23E-04 Normal BFGS step + 5 -229.4630542630 3.27E-04 Normal BFGS step + 6 -229.4630551959 1.74E-04 Normal BFGS step + 7 -229.4630555258 1.07E-04 Normal BFGS step + 8 -229.4630556207 3.78E-05 Normal BFGS step + 9 -229.4630556297 2.11E-05 Normal BFGS step + 10 -229.4630556324 4.27E-06 Normal BFGS step + 11 -229.4630556328 3.60E-06 Normal BFGS step + 12 -229.4630556328 8.05E-07 Normal BFGS step + 13 -229.4630556328 3.12E-07 Normal BFGS step + 14 -229.4630556328 1.68E-07 Normal BFGS step + 15 -229.4630556328 4.03E-08 Normal BFGS step + 16 -229.4630556328 1.21E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 5.806416250586643E-009 + 17 -229.4630556328 5.15E-09 Convergence criterion met + --------------------------------------- + = 0.7589 + SCF time: CPU 119.68 s wall 122.73 s + SCF energy in the final basis set = -229.4630556328 + Total energy in the final basis set = -229.4630556328 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.612 -10.555 -1.210 -1.158 -0.781 -0.713 + -0.632 -0.585 -0.561 -0.532 -0.507 -0.488 -0.422 -0.381 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.060 0.089 0.101 0.102 0.125 0.128 0.166 0.176 + 0.197 0.201 0.211 0.222 0.230 0.249 0.271 0.286 + 0.288 0.302 0.333 0.360 0.384 0.434 0.438 0.498 + 0.519 0.533 0.547 0.560 0.583 0.600 0.612 0.628 + 0.652 0.672 0.706 0.725 0.781 0.792 0.810 0.897 + 0.941 0.945 0.948 0.997 1.026 1.037 1.045 1.081 + 1.088 1.106 1.126 1.147 1.179 1.199 1.242 1.271 + 1.285 1.321 1.371 1.405 1.428 1.449 1.463 1.488 + 1.554 1.611 1.626 1.717 1.825 1.945 1.970 2.014 + 2.086 2.210 2.237 2.288 2.410 2.445 2.451 2.504 + 2.694 2.718 2.780 2.841 2.852 2.904 2.964 3.009 + 3.017 3.082 3.088 3.124 3.138 3.157 3.212 3.244 + 3.284 3.320 3.335 3.352 3.436 3.442 3.492 3.522 + 3.551 3.621 3.668 3.729 3.762 3.785 3.808 3.876 + 3.960 4.009 4.027 4.076 4.086 4.098 4.192 4.229 + 4.250 4.339 4.389 4.882 4.927 4.980 4.999 5.080 + 5.081 5.129 5.145 5.203 5.243 5.294 5.349 5.370 + 5.445 5.490 5.514 5.710 5.774 5.897 6.192 6.372 + 6.493 6.755 6.825 6.890 6.973 7.081 7.100 7.125 + 7.160 7.291 7.427 7.503 7.558 24.134 24.288 49.754 + 49.865 + + Beta MOs + -- Occupied -- +-19.609 -19.579 -10.601 -10.544 -1.202 -1.151 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.009 -0.004 0.011 0.023 0.036 + 0.052 0.059 0.083 0.098 0.099 0.122 0.125 0.166 + 0.178 0.199 0.203 0.212 0.221 0.234 0.248 0.276 + 0.287 0.297 0.305 0.335 0.362 0.388 0.438 0.443 + 0.505 0.524 0.536 0.551 0.566 0.590 0.607 0.618 + 0.633 0.663 0.686 0.715 0.728 0.787 0.797 0.819 + 0.904 0.944 0.950 0.954 1.000 1.031 1.040 1.047 + 1.081 1.092 1.111 1.132 1.150 1.183 1.203 1.249 + 1.276 1.295 1.328 1.380 1.414 1.437 1.459 1.469 + 1.502 1.559 1.616 1.653 1.721 1.831 1.948 1.973 + 2.021 2.089 2.206 2.246 2.289 2.418 2.450 2.461 + 2.519 2.714 2.728 2.785 2.870 2.881 2.905 2.986 + 3.024 3.027 3.094 3.126 3.148 3.173 3.178 3.237 + 3.260 3.309 3.355 3.365 3.379 3.474 3.479 3.522 + 3.531 3.592 3.650 3.693 3.737 3.798 3.802 3.817 + 3.889 3.946 4.008 4.032 4.073 4.085 4.098 4.192 + 4.253 4.263 4.355 4.404 4.913 4.939 4.997 5.010 + 5.075 5.092 5.137 5.151 5.215 5.259 5.298 5.343 + 5.363 5.453 5.496 5.529 5.692 5.775 5.891 6.185 + 6.381 6.493 6.758 6.822 6.885 6.973 7.073 7.098 + 7.126 7.159 7.293 7.420 7.495 7.549 24.140 24.292 + 49.756 49.869 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.221761 0.072883 + 2 H 0.168521 0.100136 + 3 C -0.051925 0.333978 + 4 H 0.148903 -0.060269 + 5 C -0.417075 0.515421 + 6 O -0.282369 0.047708 + 7 H 0.183038 0.001111 + 8 H 0.183419 -0.009852 + 9 H 0.289249 -0.001117 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8208 Y 2.3347 Z 0.3905 + Tot 2.5054 + Quadrupole Moments (Debye-Ang) + XX -27.4899 XY 0.8545 YY -24.1690 + XZ -1.8075 YZ -1.0057 ZZ -24.8390 + Octopole Moments (Debye-Ang^2) + XXX 6.6810 XXY 10.1817 XYY 1.3005 + YYY -5.7232 XXZ -1.6576 XYZ 1.0838 + YYZ 0.6375 XZZ 1.0790 YZZ -0.6148 + ZZZ 1.5751 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.8032 XXXY 2.2984 XXYY -70.4123 + XYYY 1.8265 YYYY -97.2437 XXXZ 3.0865 + XXYZ -3.1533 XYYZ 0.7741 YYYZ -1.4718 + XXZZ -58.5065 XYZZ -0.8869 YYZZ -22.9463 + XZZZ 3.2734 YZZZ 0.1072 ZZZZ -36.3773 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7542463 -2.5848277 -0.5852665 0.1996200 1.7750050 6.9140907 + 2 11.7052104 -2.2518217 -9.1371234 -1.3011992 -4.0539689 5.5892103 + 3 -3.3356617 0.8665466 2.5001035 0.1226241 -0.3383397 3.1365026 + 7 8 9 + 1 0.4228938 2.1752580 -2.5625269 + 2 -1.1050563 -2.3659220 2.9206708 + 3 -3.4694835 1.9217848 -1.4040768 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001150 0.0000537 -0.0003745 0.0008823 -0.0006884 0.0001619 + 2 -0.0003023 -0.0000124 0.0007562 -0.0005465 0.0001866 -0.0001494 + 3 0.0000090 0.0000060 0.0003299 -0.0008762 0.0004341 0.0000752 + 7 8 9 + 1 -0.0000351 0.0000266 0.0000886 + 2 -0.0000726 0.0002816 -0.0001412 + 3 0.0000464 -0.0000008 -0.0000237 + Max gradient component = 8.823E-04 + RMS gradient = 3.673E-04 + Gradient time: CPU 11.34 s wall 11.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.950376 Powell + 0.049624 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 36 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.4964156802 -0.5905358380 0.1291860337 + 2 H 2.1716676505 1.2279054009 -0.4578666479 + 3 C 1.3254073610 0.5409749540 -0.1998676985 + 4 H 0.0137419911 0.9472223868 -0.1474823539 + 5 C -1.2926484018 0.6213632405 0.1648829421 + 6 O -1.3777306040 -0.7102505887 -0.1824434247 + 7 H -1.3659254597 0.8318518573 1.2403504302 + 8 H -1.9534620397 1.2327476991 -0.4535928069 + 9 H -0.6367582216 -1.1972882806 0.2082772132 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.463055633 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.982773 Powell + 0.017227 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.042223 0.002799 0.010515 0.040150 0.084191 0.091906 + 0.101732 0.114206 0.140168 0.156006 0.159328 0.160321 + 0.160449 0.164482 0.168519 0.316145 0.339166 0.346316 + 0.494999 0.538340 1.095125 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000561 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00001296 + Step Taken. Stepsize is 0.041491 + + Maximum Tolerance Cnvgd? + Gradient 0.000468 0.000300 NO + Displacement 0.035030 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.026977 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.4984573812 -0.5902362466 0.1304513014 + 2 H 2.1710043500 1.2254852061 -0.4659947761 + 3 C 1.3259464438 0.5417157469 -0.1965749336 + 4 H 0.0153435277 0.9481285675 -0.1397575118 + 5 C -1.2935507623 0.6210322924 0.1656847561 + 6 O -1.3786991168 -0.7099885520 -0.1826149581 + 7 H -1.3709780650 0.8314342929 1.2408159395 + 8 H -1.9513941041 1.2324064378 -0.4556479602 + 9 H -0.6354216986 -1.1959869133 0.2050818302 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.3137263733 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2968 shell pairs + There are 17056 function pairs ( 21027 Cartesian) + Smallest overlap matrix eigenvalue = 3.81E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4629677634 8.39E-05 Done DIIS. Switching to GDM + 2 -229.4630546753 1.06E-03 Normal BFGS step + 3 -229.4630580485 8.25E-04 Normal BFGS step + 4 -229.4630605684 2.77E-04 Normal BFGS step + 5 -229.4630607983 3.44E-04 Normal BFGS step + 6 -229.4630611428 9.25E-05 Normal BFGS step + 7 -229.4630611791 3.78E-05 Normal BFGS step + 8 -229.4630611947 1.63E-05 Normal BFGS step + 9 -229.4630611963 1.10E-05 Normal BFGS step + 10 -229.4630611968 4.29E-06 Normal BFGS step + 11 -229.4630611969 7.56E-07 Normal BFGS step + 12 -229.4630611969 5.57E-07 Normal BFGS step + 13 -229.4630611969 2.12E-07 Normal BFGS step + 14 -229.4630611969 3.85E-08 Normal BFGS step + 15 -229.4630611969 1.50E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.877222835511283E-009 + 16 -229.4630611969 6.76E-09 Convergence criterion met + --------------------------------------- + = 0.7588 + SCF time: CPU 112.35 s wall 114.65 s + SCF energy in the final basis set = -229.4630611969 + Total energy in the final basis set = -229.4630611969 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.612 -10.555 -1.210 -1.158 -0.781 -0.713 + -0.632 -0.585 -0.561 -0.532 -0.507 -0.488 -0.422 -0.381 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.060 0.089 0.101 0.102 0.125 0.128 0.166 0.176 + 0.197 0.201 0.211 0.222 0.230 0.248 0.271 0.286 + 0.288 0.301 0.333 0.360 0.384 0.433 0.437 0.498 + 0.519 0.533 0.547 0.560 0.583 0.600 0.612 0.628 + 0.652 0.671 0.706 0.725 0.782 0.792 0.810 0.898 + 0.941 0.945 0.947 0.998 1.027 1.037 1.044 1.081 + 1.087 1.106 1.125 1.146 1.179 1.199 1.242 1.271 + 1.285 1.320 1.371 1.405 1.429 1.449 1.463 1.488 + 1.554 1.610 1.626 1.717 1.826 1.945 1.970 2.015 + 2.086 2.211 2.236 2.287 2.410 2.444 2.451 2.504 + 2.693 2.719 2.780 2.840 2.852 2.904 2.964 3.009 + 3.017 3.082 3.089 3.123 3.138 3.157 3.211 3.243 + 3.284 3.320 3.336 3.351 3.436 3.443 3.493 3.522 + 3.551 3.621 3.668 3.729 3.762 3.784 3.807 3.877 + 3.960 4.009 4.028 4.075 4.087 4.098 4.192 4.228 + 4.250 4.339 4.389 4.881 4.928 4.979 4.999 5.080 + 5.082 5.129 5.146 5.203 5.242 5.295 5.348 5.370 + 5.445 5.490 5.513 5.710 5.775 5.897 6.191 6.372 + 6.494 6.755 6.825 6.890 6.973 7.081 7.100 7.125 + 7.160 7.292 7.426 7.502 7.558 24.135 24.288 49.754 + 49.865 + + Beta MOs + -- Occupied -- +-19.609 -19.579 -10.601 -10.544 -1.202 -1.151 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.504 -0.461 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.009 -0.004 0.011 0.023 0.036 + 0.052 0.059 0.083 0.098 0.099 0.122 0.125 0.166 + 0.177 0.199 0.203 0.213 0.221 0.234 0.248 0.276 + 0.287 0.297 0.305 0.335 0.361 0.388 0.438 0.442 + 0.505 0.525 0.535 0.551 0.566 0.590 0.607 0.618 + 0.633 0.663 0.685 0.715 0.727 0.788 0.797 0.819 + 0.904 0.944 0.949 0.954 1.002 1.031 1.041 1.047 + 1.081 1.090 1.111 1.132 1.149 1.183 1.203 1.249 + 1.276 1.295 1.328 1.379 1.414 1.437 1.459 1.469 + 1.502 1.559 1.616 1.653 1.720 1.831 1.947 1.973 + 2.021 2.090 2.207 2.245 2.288 2.418 2.449 2.461 + 2.520 2.713 2.730 2.784 2.870 2.882 2.906 2.986 + 3.024 3.027 3.095 3.127 3.148 3.173 3.177 3.237 + 3.259 3.309 3.355 3.366 3.379 3.475 3.479 3.523 + 3.531 3.592 3.651 3.693 3.737 3.798 3.801 3.817 + 3.890 3.947 4.007 4.033 4.073 4.085 4.098 4.191 + 4.253 4.263 4.355 4.405 4.914 4.939 4.997 5.010 + 5.074 5.092 5.137 5.152 5.216 5.258 5.298 5.343 + 5.362 5.454 5.497 5.529 5.692 5.776 5.891 6.185 + 6.380 6.494 6.758 6.822 6.884 6.973 7.073 7.098 + 7.126 7.159 7.293 7.420 7.495 7.549 24.141 24.293 + 49.756 49.869 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.221997 0.072243 + 2 H 0.168378 0.099840 + 3 C -0.051573 0.332818 + 4 H 0.149147 -0.059937 + 5 C -0.417013 0.517423 + 6 O -0.282466 0.047487 + 7 H 0.183174 0.001191 + 8 H 0.183192 -0.010059 + 9 H 0.289159 -0.001006 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8206 Y 2.3358 Z 0.3806 + Tot 2.5048 + Quadrupole Moments (Debye-Ang) + XX -27.5045 XY 0.8557 YY -24.1783 + XZ -1.8101 YZ -1.0021 ZZ -24.8350 + Octopole Moments (Debye-Ang^2) + XXX 6.6663 XXY 10.1801 XYY 1.3022 + YYY -5.7316 XXZ -1.6672 XYZ 1.0681 + YYZ 0.5900 XZZ 1.0769 YZZ -0.6033 + ZZZ 1.4919 + Hexadecapole Moments (Debye-Ang^3) + XXXX -328.2816 XXXY 2.3570 XXYY -70.5180 + XYYY 1.8246 YYYY -97.2321 XXXZ 3.0381 + XXYZ -3.1676 XYYZ 0.7607 YYYZ -1.4801 + XXZZ -58.5454 XYZZ -0.8830 YYZZ -22.9331 + XZZZ 3.2249 YZZZ 0.0817 ZZZZ -36.3796 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7681349 -2.5833936 -0.5688292 0.2065901 1.7547053 6.9269043 + 2 11.7036964 -2.2420879 -9.1423506 -1.3039686 -4.0549177 5.5928947 + 3 -3.3200700 0.8961650 2.4619480 0.0997920 -0.3452292 3.1344167 + 7 8 9 + 1 0.4377921 2.1666868 -2.5723210 + 2 -1.1047266 -2.3616564 2.9131167 + 3 -3.4687118 1.9311636 -1.3894744 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000580 0.0000508 -0.0003509 0.0006428 -0.0003926 -0.0001693 + 2 -0.0002862 -0.0001159 0.0007714 -0.0004374 0.0000229 0.0000251 + 3 0.0000206 0.0000305 0.0002824 -0.0007405 0.0004078 0.0000924 + 7 8 9 + 1 -0.0000501 0.0000736 0.0001378 + 2 -0.0000676 0.0000711 0.0000165 + 3 -0.0000069 -0.0000051 -0.0000812 + Max gradient component = 7.714E-04 + RMS gradient = 3.016E-04 + Gradient time: CPU 11.30 s wall 11.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.970226 Powell + 0.029774 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 37 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.4984573812 -0.5902362466 0.1304513014 + 2 H 2.1710043500 1.2254852061 -0.4659947761 + 3 C 1.3259464438 0.5417157469 -0.1965749336 + 4 H 0.0153435277 0.9481285675 -0.1397575118 + 5 C -1.2935507623 0.6210322924 0.1656847561 + 6 O -1.3786991168 -0.7099885520 -0.1826149581 + 7 H -1.3709780650 0.8314342929 1.2408159395 + 8 H -1.9513941041 1.2324064378 -0.4556479602 + 9 H -0.6354216986 -1.1959869133 0.2050818302 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.463061197 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.986337 Powell + 0.013663 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.039467 0.000901 0.009666 0.039117 0.082809 0.091921 + 0.100681 0.114163 0.139964 0.155849 0.159156 0.160313 + 0.160457 0.164616 0.168380 0.316147 0.339167 0.346316 + 0.495011 0.538315 1.094829 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000293 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00002401 + Step Taken. Stepsize is 0.139362 + + Maximum Tolerance Cnvgd? + Gradient 0.000488 0.000300 NO + Displacement 0.118720 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.099246 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.4923758218 -0.5918551633 0.1351379240 + 2 H 2.1655926197 1.2132622043 -0.4947840904 + 3 C 1.3240429942 0.5432632751 -0.1830988258 + 4 H 0.0167691931 0.9545028061 -0.1135007873 + 5 C -1.2950176701 0.6215744638 0.1672034237 + 6 O -1.3708376920 -0.7092186716 -0.1845510400 + 7 H -1.3870537170 0.8294970599 1.2417891662 + 8 H -1.9447774146 1.2341666208 -0.4616730832 + 9 H -0.6203861791 -1.1912017637 0.1949210001 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.4359640247 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2968 shell pairs + There are 17056 function pairs ( 21027 Cartesian) + Smallest overlap matrix eigenvalue = 3.78E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4619415134 3.30E-04 Done DIIS. Switching to GDM + 2 -229.4629745092 4.06E-03 Normal BFGS step + 3 -229.4630209642 3.18E-03 Normal BFGS step + 4 -229.4630525751 9.57E-04 Normal BFGS step + 5 -229.4630619667 6.48E-04 Normal BFGS step + 6 -229.4630649452 3.06E-04 Normal BFGS step + 7 -229.4630657522 2.00E-04 Normal BFGS step + 8 -229.4630659969 7.36E-05 Normal BFGS step + 9 -229.4630660550 3.91E-05 Normal BFGS step + 10 -229.4630660635 1.45E-05 Normal BFGS step + 11 -229.4630660656 3.40E-06 Normal BFGS step + 12 -229.4630660659 2.02E-06 Normal BFGS step + 13 -229.4630660659 7.29E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.852621319189176E-009 + 14 -229.4630660659 1.40E-07 Normal BFGS step + 15 -229.4630660659 6.33E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.852621319189176E-009 + 16 -229.4630660659 2.95E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 3.852621319189176E-009 + 17 -229.4630660659 1.15E-08 Normal BFGS step + 18 -229.4630660659 3.01E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 126.99 s wall 130.18 s + SCF energy in the final basis set = -229.4630660659 + Total energy in the final basis set = -229.4630660659 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.613 -19.581 -10.612 -10.555 -1.210 -1.158 -0.781 -0.713 + -0.632 -0.585 -0.561 -0.532 -0.508 -0.487 -0.422 -0.381 + -0.244 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.060 0.088 0.102 0.102 0.126 0.128 0.167 0.176 + 0.196 0.200 0.212 0.221 0.232 0.249 0.271 0.286 + 0.289 0.301 0.335 0.359 0.384 0.432 0.436 0.499 + 0.521 0.531 0.548 0.560 0.583 0.600 0.611 0.628 + 0.650 0.668 0.707 0.726 0.784 0.792 0.809 0.902 + 0.940 0.942 0.948 1.002 1.027 1.039 1.042 1.081 + 1.085 1.107 1.125 1.145 1.180 1.201 1.243 1.271 + 1.285 1.320 1.371 1.405 1.431 1.450 1.466 1.489 + 1.555 1.609 1.626 1.716 1.829 1.944 1.972 2.018 + 2.091 2.211 2.239 2.286 2.409 2.440 2.452 2.509 + 2.689 2.721 2.779 2.840 2.854 2.904 2.965 3.007 + 3.016 3.084 3.093 3.122 3.137 3.158 3.210 3.239 + 3.284 3.318 3.340 3.352 3.437 3.445 3.493 3.521 + 3.550 3.624 3.669 3.730 3.761 3.783 3.807 3.878 + 3.962 4.005 4.030 4.074 4.088 4.096 4.194 4.226 + 4.252 4.340 4.390 4.884 4.927 4.978 5.000 5.079 + 5.083 5.129 5.148 5.205 5.241 5.295 5.348 5.369 + 5.444 5.493 5.513 5.710 5.776 5.897 6.190 6.373 + 6.494 6.755 6.827 6.889 6.974 7.080 7.102 7.127 + 7.162 7.292 7.427 7.502 7.559 24.135 24.288 49.754 + 49.865 + + Beta MOs + -- Occupied -- +-19.610 -19.579 -10.602 -10.543 -1.202 -1.151 -0.767 -0.696 + -0.616 -0.572 -0.549 -0.526 -0.504 -0.461 -0.407 -0.353 + -- Virtual -- + -0.050 -0.030 -0.022 -0.009 -0.004 0.011 0.023 0.036 + 0.052 0.059 0.082 0.097 0.100 0.123 0.125 0.167 + 0.178 0.200 0.201 0.214 0.221 0.236 0.248 0.276 + 0.288 0.298 0.303 0.337 0.361 0.388 0.437 0.441 + 0.506 0.526 0.534 0.552 0.566 0.591 0.608 0.617 + 0.633 0.660 0.684 0.716 0.729 0.790 0.796 0.819 + 0.908 0.944 0.946 0.955 1.006 1.031 1.043 1.044 + 1.083 1.086 1.112 1.132 1.148 1.183 1.205 1.250 + 1.276 1.294 1.328 1.379 1.415 1.439 1.460 1.473 + 1.502 1.559 1.615 1.653 1.719 1.834 1.945 1.976 + 2.024 2.094 2.207 2.248 2.287 2.419 2.445 2.462 + 2.524 2.707 2.736 2.782 2.868 2.883 2.907 2.987 + 3.023 3.027 3.097 3.129 3.149 3.172 3.177 3.236 + 3.255 3.309 3.356 3.367 3.379 3.477 3.480 3.525 + 3.529 3.591 3.654 3.695 3.737 3.798 3.799 3.818 + 3.893 3.949 4.002 4.036 4.073 4.086 4.097 4.193 + 4.253 4.265 4.356 4.406 4.917 4.940 4.997 5.008 + 5.074 5.093 5.137 5.154 5.217 5.257 5.299 5.342 + 5.361 5.452 5.499 5.529 5.693 5.777 5.891 6.184 + 6.381 6.494 6.758 6.824 6.884 6.975 7.072 7.100 + 7.128 7.161 7.293 7.421 7.495 7.550 24.141 24.293 + 49.757 49.869 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.221541 0.071110 + 2 H 0.167767 0.099877 + 3 C -0.050335 0.332837 + 4 H 0.150596 -0.059521 + 5 C -0.417163 0.519196 + 6 O -0.284525 0.046511 + 7 H 0.183872 0.001207 + 8 H 0.182300 -0.010452 + 9 H 0.289028 -0.000765 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8460 Y 2.3458 Z 0.3507 + Tot 2.5182 + Quadrupole Moments (Debye-Ang) + XX -27.4689 XY 0.8268 YY -24.2195 + XZ -1.8106 YZ -1.0022 ZZ -24.8294 + Octopole Moments (Debye-Ang^2) + XXX 6.7305 XXY 10.1301 XYY 1.3352 + YYY -5.7208 XXZ -1.6901 XYZ 1.0119 + YYZ 0.4251 XZZ 1.1023 YZZ -0.5564 + ZZZ 1.2119 + Hexadecapole Moments (Debye-Ang^3) + XXXX -326.6291 XXXY 2.6634 XXYY -70.4046 + XYYY 1.9337 YYYY -97.3517 XXXZ 2.8616 + XXYZ -3.2287 XYYZ 0.6965 YYYZ -1.5574 + XXZZ -58.2193 XYZZ -0.7930 YYZZ -22.9223 + XZZZ 2.9953 YZZZ -0.0385 ZZZZ -36.4151 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7572444 -2.5724229 -0.6127355 0.1974631 1.7709829 6.9416635 + 2 11.7320811 -2.2083803 -9.1986494 -1.3096011 -4.0698011 5.6144480 + 3 -3.2573828 1.0102355 2.2944195 0.0341078 -0.3423316 3.1167584 + 7 8 9 + 1 0.4904076 2.1434280 -2.6015422 + 2 -1.0950539 -2.3669979 2.9019545 + 3 -3.4679978 1.9513828 -1.3391918 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001975 -0.0000454 -0.0005057 0.0005772 -0.0003127 0.0000736 + 2 -0.0003187 0.0000393 0.0006472 -0.0005184 0.0001715 -0.0000563 + 3 -0.0000162 -0.0001590 0.0006100 -0.0006143 0.0000605 0.0004377 + 7 8 9 + 1 0.0000096 0.0001242 0.0002767 + 2 -0.0000529 0.0002734 -0.0001850 + 3 0.0000177 -0.0000242 -0.0003121 + Max gradient component = 6.472E-04 + RMS gradient = 3.237E-04 + Gradient time: CPU 11.28 s wall 11.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.974494 Powell + 0.025506 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 38 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.4923758218 -0.5918551633 0.1351379240 + 2 H 2.1655926197 1.2132622043 -0.4947840904 + 3 C 1.3240429942 0.5432632751 -0.1830988258 + 4 H 0.0167691931 0.9545028061 -0.1135007873 + 5 C -1.2950176701 0.6215744638 0.1672034237 + 6 O -1.3708376920 -0.7092186716 -0.1845510400 + 7 H -1.3870537170 0.8294970599 1.2417891662 + 8 H -1.9447774146 1.2341666208 -0.4616730832 + 9 H -0.6203861791 -1.1912017637 0.1949210001 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.463066066 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.996659 Powell + 0.003341 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.039442 0.001148 0.009640 0.039044 0.083029 0.091927 + 0.100647 0.114166 0.139969 0.155965 0.159160 0.160313 + 0.160490 0.165001 0.168589 0.316148 0.339167 0.346320 + 0.495027 0.538325 1.094845 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00001584 + Step Taken. Stepsize is 0.013155 + + Maximum Tolerance Cnvgd? + Gradient 0.000754 0.000300 NO + Displacement 0.006758 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.026219 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5002109130 -0.5907909443 0.1337966700 + 2 H 2.1678850735 1.2158974395 -0.4947835624 + 3 C 1.3278384699 0.5435586911 -0.1843145231 + 4 H 0.0168452221 0.9539935771 -0.1125766188 + 5 C -1.2949149619 0.6210520530 0.1671281068 + 6 O -1.3754578592 -0.7090765293 -0.1853781929 + 7 H -1.3887897657 0.8287791126 1.2415929361 + 8 H -1.9446647594 1.2333793820 -0.4617761628 + 9 H -0.6282443765 -1.1928019502 0.1977550344 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.3074350021 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2968 shell pairs + There are 17056 function pairs ( 21027 Cartesian) + Smallest overlap matrix eigenvalue = 3.78E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4626692916 1.27E-04 Done DIIS. Switching to GDM + 2 -229.4630752329 7.77E-04 Normal BFGS step + 3 -229.4630764392 2.77E-04 Normal BFGS step + 4 -229.4630772433 9.85E-05 Normal BFGS step + 5 -229.4630773320 1.49E-04 Normal BFGS step + 6 -229.4630773812 3.47E-05 Normal BFGS step + 7 -229.4630773895 2.35E-05 Normal BFGS step + 8 -229.4630773928 1.62E-05 Normal BFGS step + 9 -229.4630773936 1.01E-05 Normal BFGS step + 10 -229.4630773941 3.42E-06 Normal BFGS step + 11 -229.4630773942 1.24E-06 Normal BFGS step + 12 -229.4630773942 2.84E-07 Normal BFGS step + 13 -229.4630773943 1.05E-07 Normal BFGS step + 14 -229.4630773943 6.71E-08 Normal BFGS step + 15 -229.4630773943 3.40E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.075594391330981E-009 + 16 -229.4630773942 7.98E-09 Convergence criterion met + --------------------------------------- + = 0.7587 + SCF time: CPU 112.31 s wall 115.04 s + SCF energy in the final basis set = -229.4630773942 + Total energy in the final basis set = -229.4630773942 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.613 -19.581 -10.612 -10.555 -1.210 -1.158 -0.781 -0.713 + -0.632 -0.585 -0.561 -0.532 -0.508 -0.488 -0.422 -0.381 + -0.244 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.060 0.088 0.102 0.102 0.126 0.128 0.167 0.176 + 0.196 0.200 0.212 0.221 0.232 0.248 0.271 0.287 + 0.288 0.301 0.334 0.359 0.384 0.433 0.436 0.499 + 0.520 0.531 0.548 0.560 0.584 0.600 0.611 0.628 + 0.650 0.668 0.708 0.726 0.783 0.792 0.809 0.901 + 0.940 0.942 0.948 1.002 1.028 1.038 1.042 1.080 + 1.084 1.106 1.125 1.144 1.180 1.199 1.243 1.271 + 1.285 1.320 1.370 1.405 1.430 1.450 1.465 1.489 + 1.554 1.608 1.625 1.716 1.828 1.943 1.972 2.017 + 2.088 2.212 2.237 2.285 2.409 2.440 2.452 2.507 + 2.690 2.721 2.780 2.839 2.854 2.904 2.965 3.008 + 3.016 3.084 3.092 3.122 3.137 3.157 3.209 3.239 + 3.284 3.319 3.340 3.352 3.436 3.444 3.492 3.521 + 3.550 3.624 3.668 3.729 3.762 3.782 3.807 3.879 + 3.962 4.005 4.030 4.075 4.088 4.097 4.193 4.226 + 4.251 4.338 4.387 4.882 4.927 4.978 4.999 5.079 + 5.081 5.129 5.147 5.204 5.241 5.295 5.348 5.369 + 5.445 5.493 5.513 5.710 5.776 5.896 6.191 6.372 + 6.495 6.755 6.825 6.889 6.973 7.080 7.101 7.127 + 7.161 7.291 7.426 7.502 7.559 24.135 24.288 49.754 + 49.864 + + Beta MOs + -- Occupied -- +-19.610 -19.579 -10.602 -10.543 -1.202 -1.151 -0.767 -0.696 + -0.616 -0.572 -0.549 -0.526 -0.504 -0.461 -0.407 -0.353 + -- Virtual -- + -0.051 -0.030 -0.022 -0.009 -0.004 0.011 0.023 0.036 + 0.052 0.059 0.082 0.097 0.100 0.123 0.125 0.166 + 0.177 0.200 0.200 0.214 0.221 0.236 0.248 0.276 + 0.288 0.298 0.303 0.336 0.361 0.389 0.437 0.440 + 0.506 0.526 0.534 0.552 0.566 0.591 0.608 0.617 + 0.633 0.660 0.684 0.716 0.728 0.790 0.796 0.819 + 0.907 0.944 0.946 0.955 1.005 1.032 1.043 1.044 + 1.082 1.086 1.112 1.132 1.148 1.183 1.203 1.250 + 1.277 1.295 1.328 1.378 1.414 1.438 1.459 1.471 + 1.502 1.559 1.614 1.651 1.719 1.833 1.945 1.976 + 2.024 2.091 2.208 2.246 2.285 2.419 2.445 2.462 + 2.522 2.707 2.735 2.782 2.867 2.883 2.907 2.987 + 3.023 3.027 3.096 3.127 3.148 3.172 3.175 3.236 + 3.255 3.309 3.356 3.367 3.380 3.476 3.479 3.524 + 3.529 3.591 3.653 3.694 3.736 3.797 3.799 3.817 + 3.892 3.947 4.002 4.035 4.072 4.085 4.096 4.192 + 4.251 4.264 4.354 4.402 4.912 4.939 4.997 5.009 + 5.074 5.091 5.136 5.153 5.217 5.256 5.298 5.342 + 5.361 5.453 5.499 5.529 5.692 5.777 5.890 6.185 + 6.380 6.495 6.757 6.823 6.884 6.973 7.072 7.099 + 7.128 7.160 7.293 7.419 7.494 7.550 24.141 24.293 + 49.757 49.869 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.221249 0.072435 + 2 H 0.167820 0.100601 + 3 C -0.049557 0.335228 + 4 H 0.149243 -0.060754 + 5 C -0.416908 0.515887 + 6 O -0.284240 0.046305 + 7 H 0.183599 0.001409 + 8 H 0.182263 -0.010332 + 9 H 0.289029 -0.000780 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8414 Y 2.3367 Z 0.3585 + Tot 2.5093 + Quadrupole Moments (Debye-Ang) + XX -27.4891 XY 0.8509 YY -24.2107 + XZ -1.8226 YZ -1.0141 ZZ -24.8281 + Octopole Moments (Debye-Ang^2) + XXX 6.6397 XXY 10.1560 XYY 1.2995 + YYY -5.7617 XXZ -1.6675 XYZ 1.0178 + YYZ 0.4573 XZZ 1.0684 YZZ -0.5711 + ZZZ 1.2609 + Hexadecapole Moments (Debye-Ang^3) + XXXX -328.3614 XXXY 2.6208 XXYY -70.6382 + XYYY 1.9065 YYYY -97.3008 XXXZ 2.8436 + XXYZ -3.2471 XYYZ 0.6857 YYYZ -1.5762 + XXZZ -58.4685 XYZZ -0.8212 YYZZ -22.9174 + XZZZ 3.0197 YZZZ -0.0467 ZZZZ -36.4308 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7758716 -2.5660194 -0.5528989 0.1699970 1.7417527 6.9374999 + 2 11.7284358 -2.2111206 -9.1920322 -1.3140507 -4.0537213 5.5957470 + 3 -3.2541700 1.0043467 2.3030901 0.0334174 -0.3573714 3.1454083 + 7 8 9 + 1 0.4954153 2.1422046 -2.5920797 + 2 -1.0948701 -2.3588102 2.9004222 + 3 -3.4638359 1.9503694 -1.3612546 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002079 -0.0000150 -0.0007728 0.0013080 -0.0006405 -0.0004286 + 2 -0.0004028 -0.0001336 0.0008385 -0.0001898 -0.0004386 0.0002666 + 3 0.0000184 -0.0000589 0.0004413 -0.0006620 0.0002652 0.0002637 + 7 8 9 + 1 -0.0000172 0.0000958 0.0002624 + 2 -0.0000348 -0.0000170 0.0001116 + 3 -0.0000239 -0.0000319 -0.0002118 + Max gradient component = 1.308E-03 + RMS gradient = 4.322E-04 + Gradient time: CPU 11.22 s wall 11.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.921513 Powell + 0.078487 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 39 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5002109130 -0.5907909443 0.1337966700 + 2 H 2.1678850735 1.2158974395 -0.4947835624 + 3 C 1.3278384699 0.5435586911 -0.1843145231 + 4 H 0.0168452221 0.9539935771 -0.1125766188 + 5 C -1.2949149619 0.6210520530 0.1671281068 + 6 O -1.3754578592 -0.7090765293 -0.1853781929 + 7 H -1.3887897657 0.8287791126 1.2415929361 + 8 H -1.9446647594 1.2333793820 -0.4617761628 + 9 H -0.6282443765 -1.1928019502 0.1977550344 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.463077394 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.841842 Powell + 0.158158 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.082578 0.001822 0.004344 0.015811 0.056286 0.091905 + 0.100143 0.115342 0.140536 0.155038 0.159173 0.160306 + 0.160856 0.166222 0.194122 0.316227 0.339173 0.346458 + 0.495252 0.538152 1.091356 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00001381 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00001991 + Step Taken. Stepsize is 0.059371 + + Maximum Tolerance Cnvgd? + Gradient 0.000822 0.000300 NO + Displacement 0.032868 0.001200 NO + Energy change -0.000011 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.040863 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.4964924639 -0.5913114997 0.1286436378 + 2 H 2.1685584259 1.2172032892 -0.4913608433 + 3 C 1.3265308980 0.5433663228 -0.1894143041 + 4 H 0.0231470558 0.9576423631 -0.1119661331 + 5 C -1.2970781274 0.6211347420 0.1667297952 + 6 O -1.3674401409 -0.7078590540 -0.1915000398 + 7 H -1.3903517290 0.8251613881 1.2418064508 + 8 H -1.9457097188 1.2344452350 -0.4622813895 + 9 H -0.6334411716 -1.1957919549 0.2107865134 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.3716444736 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2968 shell pairs + There are 17056 function pairs ( 21027 Cartesian) + Smallest overlap matrix eigenvalue = 3.82E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4631467150 2.25E-04 Done DIIS. Switching to GDM + 2 -229.4630652068 1.49E-03 Normal BFGS step + 3 -229.4630772498 1.14E-03 Normal BFGS step + 4 -229.4630807533 6.75E-04 Normal BFGS step + 5 -229.4630826001 2.11E-04 Normal BFGS step + 6 -229.4630828515 1.19E-04 Normal BFGS step + 7 -229.4630830122 7.64E-05 Normal BFGS step + 8 -229.4630830399 4.93E-05 Normal BFGS step + 9 -229.4630830525 3.77E-05 Normal BFGS step + 10 -229.4630830581 1.34E-05 Normal BFGS step + 11 -229.4630830591 4.06E-06 Normal BFGS step + 12 -229.4630830592 1.07E-06 Normal BFGS step + 13 -229.4630830592 3.23E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.360344949533077E-009 + 14 -229.4630830592 1.67E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.360344949533077E-009 + 15 -229.4630830592 8.61E-08 Normal BFGS step + 16 -229.4630830592 4.15E-08 Normal BFGS step + 17 -229.4630830592 1.09E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.360344949533077E-009 + 18 -229.4630830592 3.53E-09 Convergence criterion met + --------------------------------------- + = 0.7587 + SCF time: CPU 127.52 s wall 130.08 s + SCF energy in the final basis set = -229.4630830592 + Total energy in the final basis set = -229.4630830592 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.158 -0.781 -0.713 + -0.631 -0.585 -0.560 -0.533 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.060 0.088 0.102 0.102 0.126 0.128 0.167 0.176 + 0.196 0.200 0.212 0.222 0.232 0.248 0.271 0.286 + 0.288 0.301 0.333 0.359 0.384 0.433 0.436 0.500 + 0.521 0.532 0.548 0.560 0.583 0.600 0.611 0.628 + 0.650 0.668 0.710 0.726 0.783 0.792 0.808 0.900 + 0.939 0.943 0.948 1.000 1.028 1.039 1.042 1.082 + 1.085 1.107 1.126 1.147 1.178 1.201 1.243 1.271 + 1.284 1.320 1.369 1.405 1.429 1.449 1.464 1.488 + 1.555 1.607 1.622 1.717 1.825 1.946 1.972 2.015 + 2.086 2.211 2.239 2.286 2.407 2.440 2.452 2.508 + 2.690 2.722 2.780 2.839 2.856 2.904 2.964 3.006 + 3.016 3.081 3.091 3.122 3.137 3.160 3.209 3.241 + 3.284 3.314 3.337 3.349 3.436 3.444 3.493 3.522 + 3.550 3.622 3.668 3.730 3.761 3.783 3.807 3.877 + 3.960 4.006 4.028 4.074 4.085 4.095 4.192 4.225 + 4.250 4.340 4.389 4.873 4.927 4.978 5.000 5.080 + 5.082 5.129 5.145 5.204 5.241 5.294 5.349 5.370 + 5.443 5.488 5.515 5.711 5.774 5.899 6.192 6.375 + 6.494 6.757 6.825 6.891 6.975 7.082 7.100 7.123 + 7.160 7.293 7.428 7.504 7.557 24.134 24.289 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.544 -1.201 -1.151 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.009 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.082 0.097 0.099 0.122 0.125 0.167 + 0.178 0.200 0.201 0.214 0.222 0.235 0.247 0.276 + 0.288 0.298 0.304 0.334 0.361 0.388 0.438 0.441 + 0.507 0.526 0.535 0.552 0.566 0.591 0.607 0.617 + 0.633 0.660 0.684 0.719 0.728 0.789 0.796 0.818 + 0.907 0.942 0.947 0.955 1.004 1.032 1.043 1.045 + 1.082 1.088 1.113 1.133 1.151 1.182 1.205 1.251 + 1.276 1.294 1.328 1.378 1.415 1.437 1.459 1.470 + 1.502 1.559 1.613 1.650 1.721 1.830 1.947 1.977 + 2.021 2.090 2.207 2.249 2.287 2.417 2.447 2.462 + 2.524 2.709 2.736 2.786 2.867 2.885 2.909 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.178 3.236 + 3.257 3.309 3.354 3.365 3.377 3.475 3.482 3.526 + 3.531 3.592 3.652 3.695 3.740 3.798 3.800 3.817 + 3.893 3.951 4.004 4.035 4.073 4.085 4.098 4.192 + 4.254 4.263 4.357 4.407 4.917 4.939 4.998 5.009 + 5.075 5.094 5.138 5.151 5.216 5.258 5.298 5.344 + 5.362 5.452 5.497 5.529 5.695 5.776 5.893 6.186 + 6.384 6.494 6.759 6.822 6.886 6.975 7.073 7.098 + 7.124 7.159 7.294 7.421 7.497 7.548 24.141 24.294 + 49.756 49.871 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223650 0.069533 + 2 H 0.167915 0.098197 + 3 C -0.050282 0.326181 + 4 H 0.147635 -0.058666 + 5 C -0.416157 0.526429 + 6 O -0.282220 0.048818 + 7 H 0.183978 0.001287 + 8 H 0.182574 -0.010676 + 9 H 0.290206 -0.001103 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7754 Y 2.3242 Z 0.4003 + Tot 2.4826 + Quadrupole Moments (Debye-Ang) + XX -27.4626 XY 0.8819 YY -24.1857 + XZ -1.8350 YZ -1.0647 ZZ -24.8089 + Octopole Moments (Debye-Ang^2) + XXX 6.4327 XXY 10.0701 XYY 1.1747 + YYY -5.8230 XXZ -1.5696 XYZ 1.0674 + YYZ 0.6041 XZZ 1.0213 YZZ -0.5961 + ZZZ 1.5190 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.6104 XXXY 2.7912 XXYY -70.4140 + XYYY 2.0351 YYYY -97.2495 XXXZ 3.0418 + XXYZ -3.3052 XYYZ 0.7069 YYYZ -1.6928 + XXZZ -58.3189 XYZZ -0.7926 YYZZ -22.9074 + XZZZ 3.1414 YZZZ -0.0954 ZZZZ -36.4857 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7632019 -2.5761821 -0.6175360 0.2604722 1.7648151 6.8436908 + 2 11.7265683 -2.2175301 -9.1703815 -1.3176502 -4.0778155 5.5916978 + 3 -3.2405933 0.9793538 2.3361093 0.0000198 -0.3724711 3.2621076 + 7 8 9 + 1 0.4875820 2.1453985 -2.5450386 + 2 -1.0867358 -2.3720720 2.9239190 + 3 -3.4712490 1.9504388 -1.4437159 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003651 0.0000394 0.0010207 -0.0009592 -0.0001338 0.0003857 + 2 0.0005176 0.0001285 -0.0007324 -0.0000301 0.0005919 -0.0004656 + 3 -0.0000953 0.0000787 -0.0001114 0.0001018 -0.0001780 0.0001914 + 7 8 9 + 1 0.0000151 0.0000261 -0.0000288 + 2 -0.0000091 0.0002325 -0.0002334 + 3 0.0000639 0.0000211 -0.0000722 + Max gradient component = 1.021E-03 + RMS gradient = 3.790E-04 + Gradient time: CPU 11.25 s wall 11.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.932319 Powell + 0.067681 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 40 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.4964924639 -0.5913114997 0.1286436378 + 2 H 2.1685584259 1.2172032892 -0.4913608433 + 3 C 1.3265308980 0.5433663228 -0.1894143041 + 4 H 0.0231470558 0.9576423631 -0.1119661331 + 5 C -1.2970781274 0.6211347420 0.1667297952 + 6 O -1.3674401409 -0.7078590540 -0.1915000398 + 7 H -1.3903517290 0.8251613881 1.2418064508 + 8 H -1.9457097188 1.2344452350 -0.4622813895 + 9 H -0.6334411716 -1.1957919549 0.2107865134 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.463083059 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.996411 Powell + 0.003589 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.088931 0.000675 0.003339 0.018170 0.057197 0.091953 + 0.100530 0.115670 0.140631 0.155302 0.159200 0.160307 + 0.160935 0.166333 0.194941 0.316239 0.339175 0.346466 + 0.495416 0.538149 1.091331 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000525 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00003327 + Step Taken. Stepsize is 0.182086 + + Maximum Tolerance Cnvgd? + Gradient 0.000839 0.000300 NO + Displacement 0.131607 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.147079 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.4996906906 -0.5835102356 0.1530832375 + 2 H 2.1561532048 1.2059692046 -0.5372780070 + 3 C 1.3250306390 0.5466464207 -0.1783669014 + 4 H 0.0300362861 0.9686717635 -0.0836625246 + 5 C -1.2933750433 0.6205531884 0.1666500598 + 6 O -1.3527743665 -0.7006145094 -0.2178236635 + 7 H -1.4021922939 0.8056983286 1.2434623738 + 8 H -1.9350744322 1.2409613816 -0.4620675587 + 9 H -0.6467867288 -1.2003847109 0.2174466715 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.4886865934 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2968 shell pairs + There are 17056 function pairs ( 21027 Cartesian) + Smallest overlap matrix eigenvalue = 3.83E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4618520246 5.97E-04 Done DIIS. Switching to GDM + 2 -229.4629460477 3.12E-03 Normal BFGS step + 3 -229.4630296117 2.60E-03 Normal BFGS step + 4 -229.4630568503 1.38E-03 Normal BFGS step + 5 -229.4630694963 8.36E-04 Normal BFGS step + 6 -229.4630740488 4.50E-04 Normal BFGS step + 7 -229.4630757466 2.49E-04 Normal BFGS step + 8 -229.4630761699 1.09E-04 Normal BFGS step + 9 -229.4630762924 6.27E-05 Normal BFGS step + 10 -229.4630763070 2.41E-05 Normal BFGS step + 11 -229.4630763102 4.16E-06 Normal BFGS step + 12 -229.4630763104 2.06E-06 Normal BFGS step + 13 -229.4630763104 1.44E-06 Normal BFGS step + 14 -229.4630763105 2.38E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 5.013470985582025E-009 + 15 -229.4630763104 1.23E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 5.013470985582025E-009 + 16 -229.4630763104 6.38E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 5.656935229275684E-009 + 17 -229.4630763104 1.89E-08 Normal BFGS step + 18 -229.4630763104 6.71E-09 Convergence criterion met + --------------------------------------- + = 0.7585 + SCF time: CPU 128.27 s wall 130.83 s + SCF energy in the final basis set = -229.4630763104 + Total energy in the final basis set = -229.4630763104 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.610 -19.583 -10.610 -10.555 -1.208 -1.160 -0.781 -0.712 + -0.631 -0.586 -0.561 -0.533 -0.506 -0.485 -0.423 -0.382 + -0.242 + -- Virtual -- + -0.025 -0.022 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.101 0.103 0.126 0.129 0.167 0.176 + 0.194 0.199 0.213 0.223 0.235 0.247 0.270 0.287 + 0.288 0.301 0.330 0.360 0.384 0.432 0.435 0.503 + 0.522 0.531 0.550 0.559 0.584 0.600 0.609 0.627 + 0.648 0.665 0.717 0.728 0.785 0.790 0.808 0.901 + 0.934 0.939 0.951 1.003 1.029 1.040 1.042 1.081 + 1.084 1.109 1.129 1.150 1.177 1.203 1.246 1.271 + 1.284 1.322 1.367 1.406 1.426 1.447 1.466 1.489 + 1.555 1.602 1.619 1.720 1.820 1.945 1.975 2.015 + 2.083 2.210 2.242 2.286 2.406 2.438 2.451 2.514 + 2.685 2.727 2.781 2.836 2.864 2.906 2.962 3.005 + 3.017 3.083 3.092 3.119 3.135 3.167 3.209 3.239 + 3.284 3.309 3.340 3.350 3.434 3.447 3.494 3.522 + 3.550 3.622 3.668 3.731 3.764 3.783 3.808 3.882 + 3.963 4.004 4.030 4.075 4.084 4.094 4.192 4.226 + 4.251 4.341 4.389 4.873 4.927 4.981 5.003 5.080 + 5.084 5.131 5.143 5.200 5.243 5.295 5.351 5.370 + 5.445 5.485 5.518 5.714 5.774 5.902 6.193 6.377 + 6.497 6.759 6.823 6.893 6.976 7.083 7.098 7.122 + 7.158 7.294 7.427 7.505 7.557 24.136 24.291 49.752 + 49.867 + + Beta MOs + -- Occupied -- +-19.607 -19.581 -10.600 -10.544 -1.200 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.550 -0.526 -0.502 -0.459 -0.410 -0.352 + -- Virtual -- + -0.049 -0.029 -0.020 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.061 0.081 0.097 0.100 0.122 0.126 0.166 + 0.177 0.197 0.200 0.215 0.224 0.237 0.246 0.276 + 0.288 0.298 0.303 0.332 0.361 0.388 0.436 0.440 + 0.510 0.527 0.535 0.554 0.565 0.592 0.608 0.616 + 0.632 0.657 0.683 0.726 0.731 0.791 0.795 0.818 + 0.907 0.938 0.944 0.957 1.006 1.033 1.043 1.046 + 1.084 1.086 1.115 1.136 1.153 1.181 1.208 1.254 + 1.276 1.294 1.330 1.376 1.416 1.435 1.457 1.472 + 1.503 1.559 1.606 1.649 1.723 1.826 1.947 1.981 + 2.021 2.086 2.206 2.251 2.286 2.415 2.446 2.460 + 2.530 2.704 2.742 2.788 2.864 2.891 2.913 2.984 + 3.025 3.028 3.096 3.129 3.150 3.173 3.182 3.238 + 3.254 3.309 3.353 3.364 3.381 3.475 3.485 3.529 + 3.531 3.592 3.653 3.697 3.742 3.799 3.800 3.819 + 3.899 3.958 4.000 4.037 4.076 4.085 4.098 4.193 + 4.259 4.261 4.358 4.408 4.922 4.939 4.999 5.013 + 5.076 5.096 5.140 5.150 5.213 5.261 5.298 5.346 + 5.362 5.454 5.493 5.532 5.699 5.776 5.896 6.187 + 6.386 6.497 6.761 6.820 6.888 6.976 7.075 7.097 + 7.122 7.158 7.296 7.421 7.498 7.547 24.143 24.296 + 49.755 49.872 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.226810 0.067247 + 2 H 0.165860 0.097391 + 3 C -0.046817 0.323486 + 4 H 0.147699 -0.057262 + 5 C -0.417696 0.529745 + 6 O -0.281464 0.050354 + 7 H 0.185216 0.001498 + 8 H 0.182320 -0.010989 + 9 H 0.291692 -0.001470 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6788 Y 2.2755 Z 0.4164 + Tot 2.4109 + Quadrupole Moments (Debye-Ang) + XX -27.4619 XY 0.9534 YY -24.1138 + XZ -1.9950 YZ -1.1469 ZZ -24.8131 + Octopole Moments (Debye-Ang^2) + XXX 5.8186 XXY 9.7253 XYY 0.8826 + YYY -6.2154 XXZ -1.5527 XYZ 1.1729 + YYZ 0.5738 XZZ 0.8820 YZZ -0.6412 + ZZZ 1.4152 + Hexadecapole Moments (Debye-Ang^3) + XXXX -326.6001 XXXY 3.0140 XXYY -69.9360 + XYYY 2.1710 YYYY -96.4846 XXXZ 1.6556 + XXYZ -3.4325 XYYZ 0.2119 YYYZ -1.8340 + XXZZ -58.0874 XYZZ -0.6939 YYZZ -22.8738 + XZZZ 1.9697 YZZZ -0.1946 ZZZZ -37.1882 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.8329711 -2.5450197 -0.5877076 0.2912430 1.7495722 6.7129154 + 2 11.6774978 -2.1779370 -9.1406958 -1.3433079 -4.0772963 5.5238702 + 3 -3.4383923 1.1366740 2.3341257 -0.0821193 -0.4463465 3.6054154 + 7 8 9 + 1 0.5364160 2.1290169 -2.4534650 + 2 -1.0306101 -2.3913966 2.9598757 + 3 -3.4866569 1.9487269 -1.5714270 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003033 -0.0001129 0.0006112 -0.0018652 0.0011443 0.0006611 + 2 0.0004157 0.0003390 -0.0013503 0.0003991 0.0002679 -0.0000172 + 3 0.0000096 -0.0000186 -0.0002620 0.0005895 -0.0002538 -0.0001858 + 7 8 9 + 1 0.0001320 0.0000142 -0.0002814 + 2 0.0000574 -0.0000211 -0.0000905 + 3 0.0000026 -0.0000258 0.0001443 + Max gradient component = 1.865E-03 + RMS gradient = 5.674E-04 + Gradient time: CPU 11.32 s wall 11.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.963217 Powell + 0.036783 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 41 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.4996906906 -0.5835102356 0.1530832375 + 2 H 2.1561532048 1.2059692046 -0.5372780070 + 3 C 1.3250306390 0.5466464207 -0.1783669014 + 4 H 0.0300362861 0.9686717635 -0.0836625246 + 5 C -1.2933750433 0.6205531884 0.1666500598 + 6 O -1.3527743665 -0.7006145094 -0.2178236635 + 7 H -1.4021922939 0.8056983286 1.2434623738 + 8 H -1.9350744322 1.2409613816 -0.4620675587 + 9 H -0.6467867288 -1.2003847109 0.2174466715 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.463076310 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.988982 Powell + 0.011018 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.088428 0.000638 0.004443 0.018159 0.057179 0.092013 + 0.100550 0.115661 0.140649 0.155309 0.159268 0.160310 + 0.161036 0.166614 0.195401 0.316243 0.339175 0.346466 + 0.495413 0.538151 1.091360 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00002313 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00004697 + Step Taken. Stepsize is 0.100860 + + Maximum Tolerance Cnvgd? + Gradient 0.001184 0.000300 NO + Displacement 0.056681 0.001200 NO + Energy change 0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078803 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5025828268 -0.5875522482 0.1393588065 + 2 H 2.1639120939 1.2119211718 -0.5169580009 + 3 C 1.3286473706 0.5457930737 -0.1811163184 + 4 H 0.0242533749 0.9612361266 -0.0944484765 + 5 C -1.2949638371 0.6207390947 0.1669448304 + 6 O -1.3657280343 -0.7054773230 -0.2008061470 + 7 H -1.3995953375 0.8177110551 1.2422991893 + 8 H -1.9390606766 1.2372318487 -0.4635512606 + 9 H -0.6393398248 -1.1976119676 0.2097210645 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.3330227673 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2968 shell pairs + There are 17056 function pairs ( 21027 Cartesian) + Smallest overlap matrix eigenvalue = 3.81E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4614342512 4.24E-04 Done DIIS. Switching to GDM + 2 -229.4630498573 1.13E-03 Normal BFGS step + 3 -229.4630760101 1.31E-03 Normal BFGS step + 4 -229.4630839004 6.23E-04 Normal BFGS step + 5 -229.4630870444 4.72E-04 Normal BFGS step + 6 -229.4630876023 2.79E-04 Normal BFGS step + 7 -229.4630881726 1.37E-04 Normal BFGS step + 8 -229.4630882793 5.22E-05 Normal BFGS step + 9 -229.4630883043 4.91E-05 Normal BFGS step + 10 -229.4630883102 9.24E-06 Normal BFGS step + 11 -229.4630883113 6.77E-06 Normal BFGS step + 12 -229.4630883115 1.25E-06 Normal BFGS step + 13 -229.4630883115 4.43E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.334594899344733E-009 + 14 -229.4630883115 1.48E-07 Normal BFGS step + 15 -229.4630883115 8.75E-08 Normal BFGS step + 16 -229.4630883115 5.26E-08 Normal BFGS step + 17 -229.4630883115 1.52E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 2.539901147041723E-009 + 18 -229.4630883115 5.37E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 127.46 s wall 130.55 s + SCF energy in the final basis set = -229.4630883115 + Total energy in the final basis set = -229.4630883115 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.549 3.623 3.669 3.730 3.762 3.783 3.807 3.880 + 3.963 4.004 4.030 4.075 4.085 4.095 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.444 5.488 5.515 5.711 5.774 5.899 6.193 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.292 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.704 2.739 2.785 2.865 2.887 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.975 7.073 7.097 + 7.124 7.158 7.294 7.420 7.496 7.548 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223904 0.070287 + 2 H 0.167014 0.099206 + 3 C -0.047821 0.329789 + 4 H 0.147644 -0.059515 + 5 C -0.416828 0.522195 + 6 O -0.283162 0.048289 + 7 H 0.184320 0.001543 + 8 H 0.182194 -0.010681 + 9 H 0.290543 -0.001113 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7615 Y 2.3056 Z 0.3940 + Tot 2.4599 + Quadrupole Moments (Debye-Ang) + XX -27.4752 XY 0.9089 YY -24.1638 + XZ -1.9023 YZ -1.0945 ZZ -24.8140 + Octopole Moments (Debye-Ang^2) + XXX 6.2226 XXY 9.9746 XYY 1.0805 + YYY -5.9929 XXZ -1.5759 XYZ 1.0842 + YYZ 0.5359 XZZ 0.9645 YZZ -0.6083 + ZZZ 1.3761 + Hexadecapole Moments (Debye-Ang^3) + XXXX -328.2241 XXXY 2.8276 XXYY -70.4236 + XYYY 2.0196 YYYY -96.9808 XXXZ 2.3888 + XXYZ -3.3714 XYYZ 0.4850 YYYZ -1.7557 + XXZZ -58.3609 XYZZ -0.7719 YYZZ -22.8947 + XZZZ 2.6165 YZZZ -0.1570 ZZZZ -36.7461 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.8009898 -2.5544075 -0.5591757 0.2227605 1.7365117 6.8211396 + 2 11.7145994 -2.1940801 -9.1804170 -1.3262305 -4.0642868 5.5581066 + 3 -3.2977164 1.0712713 2.2853684 -0.0365920 -0.4022553 3.3731016 + 7 8 9 + 1 0.5265507 2.1302001 -2.5225897 + 2 -1.0638401 -2.3745948 2.9307433 + 3 -3.4713398 1.9518833 -1.4737212 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000030 -0.0000100 0.0000534 -0.0000551 -0.0000466 0.0000161 + 2 0.0000539 0.0000504 -0.0001956 0.0001530 -0.0000361 -0.0000081 + 3 0.0000011 -0.0000002 -0.0000129 0.0000275 -0.0000462 0.0000385 + 7 8 9 + 1 0.0000208 0.0000074 0.0000171 + 2 0.0000058 0.0000243 -0.0000477 + 3 -0.0000065 -0.0000115 0.0000102 + Max gradient component = 1.956E-04 + RMS gradient = 5.624E-05 + Gradient time: CPU 11.20 s wall 11.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.998284 Powell + 0.001716 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 42 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5025828268 -0.5875522482 0.1393588065 + 2 H 2.1639120939 1.2119211718 -0.5169580009 + 3 C 1.3286473706 0.5457930737 -0.1811163184 + 4 H 0.0242533749 0.9612361266 -0.0944484765 + 5 C -1.2949638371 0.6207390947 0.1669448304 + 6 O -1.3657280343 -0.7054773230 -0.2008061470 + 7 H -1.3995953375 0.8177110551 1.2422991893 + 8 H -1.9390606766 1.2372318487 -0.4635512606 + 9 H -0.6393398248 -1.1976119676 0.2097210645 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.463088312 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.999991 Powell + 0.000009 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.088288 0.000643 0.004453 0.018117 0.057169 0.092028 + 0.100536 0.115647 0.140653 0.155322 0.159251 0.160307 + 0.161052 0.166557 0.195346 0.316241 0.339175 0.346466 + 0.495413 0.538153 1.091356 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.005734 + + Maximum Tolerance Cnvgd? + Gradient 0.000099 0.000300 YES + Displacement 0.005132 0.001200 NO + Energy change -0.000012 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003029 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5025722948 -0.5873829221 0.1397645449 + 2 H 2.1639835249 1.2120193272 -0.5164611933 + 3 C 1.3285586206 0.5458272778 -0.1812434700 + 4 H 0.0240075305 0.9606444414 -0.0953379668 + 5 C -1.2947995029 0.6207263026 0.1669931358 + 6 O -1.3660969073 -0.7054481422 -0.2007098964 + 7 H -1.3990212367 0.8178216061 1.2423760578 + 8 H -1.9392087742 1.2370947024 -0.4632696593 + 9 H -0.6392875939 -1.1973117617 0.2093321346 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 116.3347286830 hartrees + There are 17 alpha and 16 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-12 yielded 2968 shell pairs + There are 17056 function pairs ( 21027 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS + Geometric Direct Minimization + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when RMS gradient is below 1.0E-08 +Geometry optimization detected. Setting ReadMinima to 0 +Setting SaveMinima to 0 + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -229.4631903812 1.59E-05 Done DIIS. Switching to GDM + 2 -229.4630883806 8.31E-05 Normal BFGS step + 3 -229.4630884216 6.64E-05 Normal BFGS step + 4 -229.4630884350 4.68E-05 Normal BFGS step + 5 -229.4630884442 2.15E-05 Normal BFGS step + 6 -229.4630884470 1.33E-05 Normal BFGS step + 7 -229.4630884480 3.44E-06 Normal BFGS step + 8 -229.4630884482 1.72E-06 Normal BFGS step + 9 -229.4630884482 9.51E-07 Normal BFGS step + 10 -229.4630884482 3.98E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.700000000000000E-010 + 11 -229.4630884482 2.58E-07 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.700000000000000E-010 + 12 -229.4630884482 4.77E-08 Normal BFGS step + GDM::WARNING energy changes are now smaller than effective accuracy. + GDM:: calculation will continue, but THRESH should be increased + GDM:: or SCF_CONVERGENCE decreased. + GDM:: effective_thresh = 1.700000000000000E-010 + 13 -229.4630884482 2.76E-08 Normal BFGS step + 14 -229.4630884482 8.72E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 99.05 s wall 101.57 s + SCF energy in the final basis set = -229.4630884482 + Total energy in the final basis set = -229.4630884482 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.775 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223878 0.070317 + 2 H 0.167048 0.099227 + 3 C -0.047924 0.329943 + 4 H 0.147816 -0.059493 + 5 C -0.416908 0.521972 + 6 O -0.283128 0.048259 + 7 H 0.184263 0.001550 + 8 H 0.182230 -0.010666 + 9 H 0.290481 -0.001109 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7630 Y 2.3062 Z 0.3928 + Tot 2.4607 + Quadrupole Moments (Debye-Ang) + XX -27.4760 XY 0.9081 YY -24.1646 + XZ -1.9031 YZ -1.0917 ZZ -24.8147 + Octopole Moments (Debye-Ang^2) + XXX 6.2308 XXY 9.9762 XYY 1.0865 + YYY -5.9923 XXZ -1.5813 XYZ 1.0841 + YYZ 0.5327 XZZ 0.9666 YZZ -0.6087 + ZZZ 1.3704 + Hexadecapole Moments (Debye-Ang^3) + XXXX -328.2184 XXXY 2.8136 XXYY -70.4212 + XYYY 2.0097 YYYY -96.9692 XXXZ 2.3715 + XXYZ -3.3664 XYYZ 0.4823 YYYZ -1.7468 + XXZZ -58.3648 XYZZ -0.7750 YYZZ -22.8934 + XZZZ 2.6065 YZZZ -0.1516 ZZZZ -36.7482 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.8013725 -2.5553565 -0.5580521 0.2219028 1.7348390 6.8257073 + 2 11.7126521 -2.1941004 -9.1800000 -1.3241515 -4.0638907 5.5582321 + 3 -3.3033347 1.0700175 2.2901175 -0.0330317 -0.4033141 3.3715933 + 7 8 9 + 1 0.5256010 2.1309858 -2.5242547 + 2 -1.0643108 -2.3735238 2.9290929 + 3 -3.4715300 1.9514643 -1.4719822 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000047 -0.0000138 0.0000052 -0.0000226 0.0000076 -0.0000050 + 2 0.0000211 0.0000267 -0.0000962 0.0000795 -0.0000664 0.0000229 + 3 0.0000038 -0.0000013 0.0000044 -0.0000057 -0.0000030 0.0000156 + 7 8 9 + 1 0.0000097 0.0000101 0.0000041 + 2 0.0000107 -0.0000147 0.0000165 + 3 -0.0000042 -0.0000141 0.0000045 + Max gradient component = 9.624E-05 + RMS gradient = 2.974E-05 + Gradient time: CPU 11.19 s wall 11.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 45 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.858522 Powell + 0.141478 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 43 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O 1.5025722948 -0.5873829221 0.1397645449 + 2 H 2.1639835249 1.2120193272 -0.5164611933 + 3 C 1.3285586206 0.5458272778 -0.1812434700 + 4 H 0.0240075305 0.9606444414 -0.0953379668 + 5 C -1.2947995029 0.6207263026 0.1669931358 + 6 O -1.3660969073 -0.7054481422 -0.2007098964 + 7 H -1.3990212367 0.8178216061 1.2423760578 + 8 H -1.9392087742 1.2370947024 -0.4632696593 + 9 H -0.6392875939 -1.1973117617 0.2093321346 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -229.463088448 + + GETINT wrote B to file, NVib is 21 + Hessian Updated using Powell/Murtagh-Sargent Update + Mixing factors: 0.995458 Powell + 0.004542 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.087920 0.001460 0.004563 0.017742 0.057057 0.092242 + 0.100401 0.115330 0.140772 0.152868 0.158921 0.160286 + 0.161690 0.165544 0.195198 0.316219 0.339174 0.346484 + 0.495527 0.538188 1.091298 + + Transition State Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000000 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004431 + + Maximum Tolerance Cnvgd? + Gradient 0.000042 0.000300 YES + Displacement 0.003907 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Final energy is -229.463088448210 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + +Z-matrix Print: +$molecule +0 2 +O +H 1 0.968667 +C 1 1.378052 2 109.687419 +H 3 1.091973 1 111.018246 2 -166.027603 0 +H 3 1.098252 1 115.408485 2 62.195351 0 +H 3 1.386944 1 103.567174 2 -50.028674 0 +C 6 1.371607 3 147.363672 1 29.542751 0 +H 7 1.119874 6 123.254920 3 -176.167593 0 +O 7 1.190585 6 114.203770 3 4.249264 0 +$end + + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.775 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223878 0.070317 + 2 H 0.167048 0.099227 + 3 C -0.047924 0.329943 + 4 H 0.147816 -0.059493 + 5 C -0.416908 0.521972 + 6 O -0.283128 0.048259 + 7 H 0.184263 0.001550 + 8 H 0.182230 -0.010666 + 9 H 0.290481 -0.001109 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7630 Y 2.3062 Z 0.3928 + Tot 2.4607 + Quadrupole Moments (Debye-Ang) + XX -27.4760 XY 0.9081 YY -24.1646 + XZ -1.9031 YZ -1.0917 ZZ -24.8147 + Octopole Moments (Debye-Ang^2) + XXX 6.2308 XXY 9.9762 XYY 1.0865 + YYY -5.9923 XXZ -1.5813 XYZ 1.0841 + YYZ 0.5327 XZZ 0.9666 YZZ -0.6087 + ZZZ 1.3704 + Hexadecapole Moments (Debye-Ang^3) + XXXX -328.2184 XXXY 2.8136 XXYY -70.4212 + XYYY 2.0097 YYYY -96.9692 XXXZ 2.3715 + XXYZ -3.3664 XYYZ 0.4823 YYYZ -1.7468 + XXZZ -58.3648 XYZZ -0.7750 YYZZ -22.8934 + XZZZ 2.6065 YZZZ -0.1516 ZZZZ -36.7482 + ----------------------------------------------------------------- +Archival summary: +1\1\node24\TS\ProcedureUnspecified\BasisUnspecified\225(2)\edames\WedJun2509:07:522014WedJun2509:07:522014\0\\#,TS,ProcedureUnspecified,BasisUnspecified,\\0,2\O\H,1,0.968667\C,1,1.37805,2,109.687\H,3,1.09197,1,111.018,2,-166.028,0\H,3,1.09825,1,115.408,2,62.1954,0\H,3,1.38694,1,103.567,2,-50.0287,0\C,6,1.37161,3,147.364,1,29.5428,0\H,7,1.11987,6,123.255,3,-176.168,0\O,7,1.19058,6,114.204,3,4.24926,0\\\@ + + Total job time: 6195.01s(wall), 6064.63s(cpu) + Wed Jun 25 09:07:52 2014 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +cleanup process ... done + +Running Job 2 of 2 ts1.in +qchem ts1.in_5416.1 /scratch/edames/qchem5416/ 8 +/opt/qchem/bin/mpi/mpirun_qchem -machinefile /tmp/318079.1.normal1/hostfile -np 8 /opt/qchem/exe/qcprog.exe ts1.in_5416.1 /scratch/edames/qchem5416/ + +Process 1 of 8 is on node24.cluster - thread support 0 +Process 4 of 8 is on node24.cluster - thread support 0 +Process 0 of 8 is on node24.cluster - thread support 0 +Process 3 of 8 is on node24.cluster - thread support 0 +Process 6 of 8 is on node24.cluster - thread support 0 +Process 2 of 8 is on node24.cluster - thread support 0 +Process 5 of 8 is on node24.cluster - thread support 0 +Process 7 of 8 is on node24.cluster - thread support 0 +initial socket setup ...start +initial socket setup ...done +now start server 0 ... +set process cleaner +set process cleaner +set process cleaner +set process cleaner +set process cleaner + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014). + + Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, + T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, + M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, + P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, + G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, + K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, + S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, + R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, + L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, + Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, + Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, + C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, + C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, + S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, + N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, + J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, + D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, + S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, + A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, + M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, + S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, + B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, + W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, + H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, + J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, + C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, + V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, + J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, + G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, + A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, + D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, + N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang + + Q-Chem 4.2.0 for Intel X86 Linux + + Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser). + http://arma.sourceforge.net/ + + Q-Chem begins on Wed Jun 25 09:07:57 2014 + +Host: +0 + + Scratch files written to /scratch/edames/qchem5416.0// + May2514 8580_ilyak 4150 + Parallel job on 8 processors +Processing $rem in /opt/qchem/config/preferences. + MEM_TOTAL 2000 + + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/libgen/rem.C, line 2637: + + !!Desired Analytical derivatives not available. + + 2-order derivative to be evaluated numerically with 1-order analytical derivatives + + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/libgen/rem.C, line 2644: + + !!Parallel diagonalization not available. + +Warning: disabling incdft. + Q-Chem warning in module /home/scratch/svnadmin/8580_ilyak/qchem/forms1/BasisType.C, line 1209: + + Setting pure/cartesian flag to 2111 for general basis + + +Finally everything over in PARseQInput + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- + +$molecule +READ +$end + +$rem +JOBTYPE Freq +iprint 10000000 +XC_GRID 000075000434 +EXCHANGE M08SO +BASIS gen +GUI=2 +SCF_GUESS READ +$end + +$basis +H 0 +S 3 1.00 +3.386500000000E+01 2.549380000000E-02 +5.094790000000E+00 1.903730000000E-01 +1.158790000000E+00 8.521610000000E-01 +S 1 1.00 +3.258400000000E-01 1.000000000000E+00 +S 1 1.00 +1.027410000000E-01 1.000000000000E+00 +S 1 1.00 +3.600000000000E-02 1.000000000000E+00 +P 1 1.00 +1.500000000000E+00 1.000000000000E+00 +P 1 1.00 +3.750000000000E-01 1.000000000000E+00 +**** +C 0 +S 6 1.00 +4.563240000000E+03 1.966650000000E-03 +6.820240000000E+02 1.523060000000E-02 +1.549730000000E+02 7.612690000000E-02 +4.445530000000E+01 2.608010000000E-01 +1.302900000000E+01 6.164620000000E-01 +1.827730000000E+00 2.210060000000E-01 +S 3 1.00 +2.096420000000E+01 1.146600000000E-01 +4.803310000000E+00 9.199990000000E-01 +1.459330000000E+00 -3.030680000000E-03 +S 1 1.00 +4.834560000000E-01 1.000000000000E+00 +S 1 1.00 +1.455850000000E-01 1.000000000000E+00 +S 1 1.00 +4.380000000000E-02 1.000000000000E+00 +P 3 1.00 +2.096420000000E+01 4.024870000000E-02 +4.803310000000E+00 2.375940000000E-01 +1.459330000000E+00 8.158540000000E-01 +P 1 1.00 +4.834560000000E-01 1.000000000000E+00 +P 1 1.00 +1.455850000000E-01 1.000000000000E+00 +P 1 1.00 +4.380000000000E-02 1.000000000000E+00 +D 1 1.00 +1.252000000000E+00 1.000000000000E+00 +D 1 1.00 +3.130000000000E-01 1.000000000000E+00 +F 1 1.00 +8.000000000000E-01 1.000000000000E+00 +**** +O 0 +S 6 1.00 +8.588500000000E+03 1.895150000000E-03 +1.297230000000E+03 1.438590000000E-02 +2.992960000000E+02 7.073200000000E-02 +8.737710000000E+01 2.400010000000E-01 +2.567890000000E+01 5.947970000000E-01 +3.740040000000E+00 2.808020000000E-01 +S 3 1.00 +4.211750000000E+01 1.138890000000E-01 +9.628370000000E+00 9.208110000000E-01 +2.853320000000E+00 -3.274470000000E-03 +S 1 1.00 +9.056610000000E-01 1.000000000000E+00 +S 1 1.00 +2.556110000000E-01 1.000000000000E+00 +S 1 1.00 +8.450000000000E-02 1.000000000000E+00 +P 3 1.00 +4.211750000000E+01 3.651140000000E-02 +9.628370000000E+00 2.371530000000E-01 +2.853320000000E+00 8.197020000000E-01 +P 1 1.00 +9.056610000000E-01 1.000000000000E+00 +P 1 1.00 +2.556110000000E-01 1.000000000000E+00 +P 1 1.00 +8.450000000000E-02 1.000000000000E+00 +D 1 1.00 +2.584000000000E+00 1.000000000000E+00 +D 1 1.00 +6.460000000000E-01 1.000000000000E+00 +F 1 1.00 +1.400000000000E+00 1.000000000000E+00 +**** +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Nuclear Repulsion Energy = 116.3347286830 hartrees + There are 17 alpha and 16 beta electrons + Requested basis set is non-standard + There are 78 shells and 186 basis functions + +Total QAlloc Memory Limit 2000 MB +Mega-Array Size 77 MB +MEM_STATIC part 62 MB + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4623546216 2.09E-04 + 2 -229.4630751719 2.62E-05 + 3 -229.4630846924 1.13E-05 + 4 -229.4630864987 8.38E-06 + 5 -229.4630873916 3.30E-06 + 6 -229.4630877538 2.02E-06 + 7 -229.4630880064 1.22E-06 + 8 -229.4630881132 7.20E-07 + 9 -229.4630881537 3.13E-07 + 10 -229.4630881676 1.59E-07 + 11 -229.4630881714 5.18E-08 + 12 -229.4630881719 1.89E-08 + 13 -229.4630881720 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 86.85 s wall 89.64 s + SCF energy in the final basis set = -229.4630881720 + Total energy in the final basis set = -229.4630881720 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.775 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223889 0.070311 + 2 H 0.167040 0.099231 + 3 C -0.047902 0.329954 + 4 H 0.147816 -0.059500 + 5 C -0.416913 0.521987 + 6 O -0.283131 0.048257 + 7 H 0.184273 0.001544 + 8 H 0.182227 -0.010676 + 9 H 0.290478 -0.001109 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7588 Y 2.3049 Z 0.4084 + Tot 2.4607 + Quadrupole Moments (Debye-Ang) + XX -27.3914 XY 0.9726 YY -24.1193 + XZ -1.9326 YZ -1.0563 ZZ -24.8733 + Octopole Moments (Debye-Ang^2) + XXX 5.1035 XXY 9.7074 XYY 0.7094 + YYY -6.6831 XXZ -1.7219 XYZ 1.2232 + YYZ 0.3699 XZZ 0.5046 YZZ -0.8221 + ZZZ 0.9487 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9403 XXXY 3.5662 XXYY -70.2038 + XYYY 2.0680 YYYY -97.2057 XXXZ -0.0699 + XXYZ -3.2320 XYYZ -0.2170 YYYZ -1.7857 + XXZZ -58.3868 XYZZ -0.8359 YYZZ -22.9009 + XZZZ 0.4627 YZZZ -0.2434 ZZZZ -36.6249 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6632979 -1.5402013 -1.7942129 -0.0361957 2.5553277 5.8835654 + 2 10.3761710 -1.3894121 -8.6710680 -1.2360236 -6.5674461 7.6271808 + 3 -3.0440512 0.6103097 2.4529103 0.1698777 -1.6909947 3.5593506 + 7 8 9 + 1 0.5508503 1.3605184 -1.3163540 + 2 -0.7270502 -1.4648412 2.0524894 + 3 -2.0059790 1.0336679 -1.0850913 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6632979 -1.5402013 -1.7942129 -0.0361957 2.5553277 5.8835654 + 2 10.3761710 -1.3894121 -8.6710680 -1.2360236 -6.5674461 7.6271808 + 3 -3.0440512 0.6103097 2.4529103 0.1698777 -1.6909947 3.5593506 + 7 8 9 + 1 0.5508503 1.3605184 -1.3163540 + 2 -0.7270502 -1.4648412 2.0524894 + 3 -2.0059790 1.0336679 -1.0850913 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5489203 4.4494226 2.0984892 -0.2159923 -4.1336864 -13.2590265 + 2 -23.1037969 3.8355406 18.5608186 2.6636215 10.8066192 -13.3078657 + 3 6.6974882 -1.7624678 -4.8822948 -0.1422242 2.0636795 -7.5025396 + 7 8 9 + 1 -1.1768938 -3.7087781 4.3975450 + 2 1.8771052 4.1023729 -5.4344153 + 3 5.8858035 -3.2706613 2.9132166 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718566 -0.4010702 0.3486543 0.0382002 -0.1889152 0.6774055 + 2 1.1694397 -0.3044803 -0.8119498 -0.1234227 -0.1629234 0.1401213 + 3 -0.3237250 0.1513161 0.1841000 0.0036942 0.0291157 0.5111429 + 7 8 9 + 1 0.0559577 0.3013998 -0.6597754 + 2 -0.1094887 -0.3129804 0.5156842 + 3 -0.5021094 0.3099069 -0.3634413 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387120 -2.5737000 -0.6017976 0.2211616 1.7374967 6.7769040 + 2 11.7230652 -2.1935080 -9.1830748 -1.3243324 -4.0646703 5.5467305 + 3 -3.3752730 1.0263115 2.2665648 -0.0316837 -0.3824577 3.4869328 + 7 8 9 + 1 0.5790314 2.0979911 -2.4983753 + 2 -1.0593363 -2.3785102 2.9336363 + 3 -3.4645687 1.9808569 -1.5066829 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387120 -2.5737000 -0.6017976 0.2211616 1.7374967 6.7769040 + 2 11.7230652 -2.1935080 -9.1830748 -1.3243324 -4.0646703 5.5467305 + 3 -3.3752730 1.0263115 2.2665648 -0.0316837 -0.3824577 3.4869328 + 7 8 9 + 1 0.5790314 2.0979911 -2.4983753 + 2 -1.0593363 -2.3785102 2.9336363 + 3 -3.4645687 1.9808569 -1.5066829 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249470 0.0655374 -0.0510962 -0.0072262 0.0297654 -0.0788445 + 2 -0.1648593 0.0518831 0.1051700 0.0202458 -0.0116448 -0.0061362 + 3 0.0455761 -0.0254586 -0.0212950 0.0003249 -0.0193240 -0.0548692 + 7 8 9 + 1 -0.0089284 -0.0511107 0.0769562 + 2 0.0187798 0.0539469 -0.0673854 + 3 0.0868390 -0.0537934 0.0420004 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000008 -0.0000115 0.0000368 -0.0000523 -0.0000118 0.0000039 + 2 0.0000197 0.0000232 -0.0001039 0.0000887 -0.0000654 0.0000307 + 3 0.0000151 0.0000108 -0.0000147 -0.0000112 0.0000187 0.0000175 + 7 8 9 + 1 0.0000172 0.0000204 -0.0000035 + 2 0.0000099 -0.0000120 0.0000092 + 3 -0.0000147 -0.0000231 0.0000015 + Max gradient component = 1.039E-04 + RMS gradient = 3.460E-05 + Gradient time: CPU 10.67 s wall 10.70 s + ###################################################### + ###################################################### + # Starting finite difference calculation for IDERIV # + Finite diff step size: 1.89e-03 a.u. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5156019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3240219359 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.025981 + C ( 3) 1.190726 1.119874 + H ( 4) 2.154243 2.195457 1.371607 + C ( 5) 3.048139 3.574901 2.647430 1.386944 + O ( 6) 2.892205 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.408142 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.942726 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.229059 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630960652 2.49E-05 + 2 -229.4630880045 1.72E-06 + 3 -229.4630880221 1.08E-06 + 4 -229.4630880255 7.19E-07 + 5 -229.4630880273 1.72E-07 + 6 -229.4630880276 7.09E-08 + 7 -229.4630880276 2.37E-08 + 8 -229.4630880276 1.58E-08 + 9 -229.4630880275 9.33E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 60.04 s wall 61.13 s + SCF energy in the final basis set = -229.4630880275 + Total energy in the final basis set = -229.4630880275 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.521 + 3.550 3.623 3.669 3.730 3.762 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.095 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.488 5.515 5.711 5.774 5.898 6.192 6.373 + 6.495 6.757 6.823 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.289 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.544 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.247 2.285 2.417 2.445 2.461 + 2.525 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.255 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.093 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.694 5.776 5.892 6.186 + 6.382 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.496 7.548 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223988 0.070333 + 2 H 0.167049 0.099212 + 3 C -0.047948 0.329824 + 4 H 0.147844 -0.059428 + 5 C -0.416821 0.522056 + 6 O -0.283122 0.048237 + 7 H 0.184268 0.001540 + 8 H 0.182243 -0.010671 + 9 H 0.290476 -0.001103 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7558 Y 2.3053 Z 0.4085 + Tot 2.4602 + Quadrupole Moments (Debye-Ang) + XX -27.3962 XY 0.9730 YY -24.1191 + XZ -1.9329 YZ -1.0561 ZZ -24.8736 + Octopole Moments (Debye-Ang^2) + XXX 5.0709 XXY 9.7100 XYY 0.7008 + YYY -6.6824 XXZ -1.7229 XYZ 1.2236 + YYZ 0.3702 XZZ 0.4972 YZZ -0.8217 + ZZZ 0.9490 + Hexadecapole Moments (Debye-Ang^3) + XXXX -328.0567 XXXY 3.5823 XXYY -70.2224 + XYYY 2.0744 YYYY -97.2062 XXXZ -0.0768 + XXYZ -3.2309 XYYZ -0.2174 YYYZ -1.7844 + XXZZ -58.4035 XYZZ -0.8333 YYZZ -22.9010 + XZZZ 0.4593 YZZZ -0.2426 ZZZZ -36.6249 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6682343 -1.5400211 -1.7867280 -0.0362864 2.5546028 5.8821261 + 2 10.3724825 -1.3896504 -8.6678490 -1.2356924 -6.5669269 7.6270932 + 3 -3.0429064 0.6103948 2.4519964 0.1698230 -1.6910010 3.5590570 + 7 8 9 + 1 0.5507824 1.3604719 -1.3167134 + 2 -0.7269902 -1.4647969 2.0523301 + 3 -2.0059338 1.0336520 -1.0850821 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6682343 -1.5400211 -1.7867280 -0.0362864 2.5546028 5.8821261 + 2 10.3724825 -1.3896504 -8.6678490 -1.2356924 -6.5669269 7.6270932 + 3 -3.0429064 0.6103948 2.4519964 0.1698230 -1.6910010 3.5590570 + 7 8 9 + 1 0.5507824 1.3604719 -1.3167134 + 2 -0.7269902 -1.4647969 2.0523301 + 3 -2.0059338 1.0336520 -1.0850821 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5642105 4.4500281 2.0780754 -0.2165615 -4.1314857 -13.2564567 + 2 -23.0975496 3.8344195 18.5557019 2.6647922 10.8053827 -13.3081628 + 3 6.6951646 -1.7623315 -4.8803090 -0.1425230 2.0637216 -7.5021542 + 7 8 9 + 1 -1.1770407 -3.7086731 4.3979037 + 2 1.8770236 4.1022337 -5.4338411 + 3 5.8857723 -3.2705592 2.9132186 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1730178 -0.4011202 0.3498086 0.0382763 -0.1889689 0.6774344 + 2 1.1691931 -0.3043339 -0.8117185 -0.1235667 -0.1629213 0.1401534 + 3 -0.3236296 0.1512813 0.1840095 0.0037221 0.0291218 0.5111664 + 7 8 9 + 1 0.0559818 0.3014051 -0.6597993 + 2 -0.1094920 -0.3129818 0.5156677 + 3 -0.5021281 0.3099075 -0.3634508 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7479362 -2.5744134 -0.5899979 0.2217290 1.7360869 6.7757337 + 2 11.7205095 -2.1923154 -9.1811667 -1.3256753 -4.0639490 5.5470828 + 3 -3.3741275 1.0261283 2.2655245 -0.0313592 -0.3825040 3.4868201 + 7 8 9 + 1 0.5792239 2.0979268 -2.4983530 + 2 -1.0593122 -2.3784139 2.9332400 + 3 -3.4645660 1.9807707 -1.5066870 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7479362 -2.5744134 -0.5899979 0.2217290 1.7360869 6.7757337 + 2 11.7205095 -2.1923154 -9.1811667 -1.3256753 -4.0639490 5.5470828 + 3 -3.3741275 1.0261283 2.2655245 -0.0313592 -0.3825040 3.4868201 + 7 8 9 + 1 0.5792239 2.0979268 -2.4983530 + 2 -1.0593122 -2.3784139 2.9332400 + 3 -3.4645660 1.9807707 -1.5066870 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0251296 0.0655539 -0.0512855 -0.0072422 0.0297819 -0.0788507 + 2 -0.1648267 0.0518522 0.1051440 0.0202767 -0.0116481 -0.0061436 + 3 0.0455601 -0.0254525 -0.0212784 0.0003185 -0.0193245 -0.0548741 + 7 8 9 + 1 -0.0089337 -0.0511114 0.0769581 + 2 0.0187805 0.0539465 -0.0673814 + 3 0.0868417 -0.0537928 0.0420021 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001519 0.0000274 -0.0001275 -0.0000848 0.0000171 -0.0000132 + 2 -0.0001912 -0.0000280 0.0001117 0.0001345 -0.0000626 0.0000231 + 3 0.0000611 0.0000204 -0.0000570 -0.0000186 0.0000139 0.0000152 + 7 8 9 + 1 0.0000138 0.0000194 -0.0000040 + 2 0.0000096 -0.0000124 0.0000153 + 3 -0.0000140 -0.0000217 0.0000008 + Max gradient component = 1.912E-04 + RMS gradient = 6.938E-05 + Gradient time: CPU 10.58 s wall 10.60 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5136019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3454260964 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026646 + C ( 3) 1.190444 1.119874 + H ( 4) 2.152875 2.195457 1.371607 + C ( 5) 3.046304 3.574901 2.647430 1.386944 + O ( 6) 2.890225 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.406430 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.940985 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.227135 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630712561 4.98E-05 + 2 -229.4630879389 3.43E-06 + 3 -229.4630880096 2.09E-06 + 4 -229.4630880223 1.43E-06 + 5 -229.4630880295 3.41E-07 + 6 -229.4630880303 1.41E-07 + 7 -229.4630880305 4.61E-08 + 8 -229.4630880306 3.05E-08 + 9 -229.4630880307 1.80E-08 + 10 -229.4630880308 8.88E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 65.31 s wall 67.91 s + SCF energy in the final basis set = -229.4630880308 + Total energy in the final basis set = -229.4630880308 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.085 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.338 4.387 4.878 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.712 5.775 5.898 6.193 6.375 + 6.495 6.757 6.824 6.891 6.975 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.796 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.653 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.011 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.695 5.776 5.892 6.187 + 6.384 6.495 6.759 6.821 6.886 6.975 7.073 7.098 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.295 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223789 0.070290 + 2 H 0.167031 0.099249 + 3 C -0.047857 0.330085 + 4 H 0.147789 -0.059571 + 5 C -0.417005 0.521919 + 6 O -0.283141 0.048277 + 7 H 0.184279 0.001547 + 8 H 0.182212 -0.010680 + 9 H 0.290481 -0.001115 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7619 Y 2.3044 Z 0.4083 + Tot 2.4612 + Quadrupole Moments (Debye-Ang) + XX -27.3866 XY 0.9722 YY -24.1195 + XZ -1.9322 YZ -1.0566 ZZ -24.8730 + Octopole Moments (Debye-Ang^2) + XXX 5.1360 XXY 9.7047 XYY 0.7181 + YYY -6.6839 XXZ -1.7209 XYZ 1.2229 + YYZ 0.3696 XZZ 0.5119 YZZ -0.8224 + ZZZ 0.9485 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.8239 XXXY 3.5502 XXYY -70.1852 + XYYY 2.0616 YYYY -97.2052 XXXZ -0.0630 + XXYZ -3.2331 XYYZ -0.2167 YYYZ -1.7869 + XXZZ -58.3702 XYZZ -0.8384 YYZZ -22.9008 + XZZZ 0.4661 YZZZ -0.2442 ZZZZ -36.6248 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6583559 -1.5403813 -1.8017060 -0.0361051 2.5560531 5.8850061 + 2 10.3798427 -1.3891736 -8.6742698 -1.2363550 -6.5679660 7.6272684 + 3 -3.0451915 0.6102245 2.4538193 0.1699324 -1.6909884 3.5596446 + 7 8 9 + 1 0.5509182 1.3605649 -1.3159941 + 2 -0.7271103 -1.4648855 2.0526491 + 3 -2.0060243 1.0336837 -1.0851004 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6583559 -1.5403813 -1.8017060 -0.0361051 2.5560531 5.8850061 + 2 10.3798427 -1.3891736 -8.6742698 -1.2363550 -6.5679660 7.6272684 + 3 -3.0451915 0.6102245 2.4538193 0.1699324 -1.6909884 3.5596446 + 7 8 9 + 1 0.5509182 1.3605649 -1.3159941 + 2 -0.7271103 -1.4648855 2.0526491 + 3 -2.0060243 1.0336837 -1.0851004 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5336135 4.4488185 2.1189199 -0.2154203 -4.1358904 -13.2615975 + 2 -23.1100134 3.8366618 18.5659087 2.6624471 10.8078563 -13.3075687 + 3 6.6998017 -1.7626058 -4.8842651 -0.1419279 2.0636359 -7.5029257 + 7 8 9 + 1 -1.1767461 -3.7088839 4.3971863 + 2 1.8771870 4.1025119 -5.4349907 + 3 5.8858346 -3.2707632 2.9132155 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1706942 -0.4010204 0.3474990 0.0381239 -0.1888613 0.6773765 + 2 1.1696848 -0.3046269 -0.8121797 -0.1232784 -0.1629256 0.1400892 + 3 -0.3238197 0.1513511 0.1841895 0.0036665 0.0291096 0.5111194 + 7 8 9 + 1 0.0559335 0.3013944 -0.6597515 + 2 -0.1094853 -0.3129790 0.5157008 + 3 -0.5020907 0.3099061 -0.3634318 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7294776 -2.5729882 -0.6136055 0.2205919 1.7389092 6.7780742 + 2 11.7256072 -2.1947008 -9.1849737 -1.3229857 -4.0653916 5.5463782 + 3 -3.3764133 1.0264962 2.2675953 -0.0320060 -0.3824101 3.4870458 + 7 8 9 + 1 0.5788381 2.0980560 -2.4983980 + 2 -1.0593605 -2.3786064 2.9340333 + 3 -3.4645714 1.9809429 -1.5066795 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7294776 -2.5729882 -0.6136055 0.2205919 1.7389092 6.7780742 + 2 11.7256072 -2.1947008 -9.1849737 -1.3229857 -4.0653916 5.5463782 + 3 -3.3764133 1.0264962 2.2675953 -0.0320060 -0.3824101 3.4870458 + 7 8 9 + 1 0.5788381 2.0980560 -2.4983980 + 2 -1.0593605 -2.3786064 2.9340333 + 3 -3.4645714 1.9809429 -1.5066795 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0247642 0.0655210 -0.0509068 -0.0072101 0.0297488 -0.0788383 + 2 -0.1648916 0.0519140 0.1051959 0.0202149 -0.0116414 -0.0061289 + 3 0.0455920 -0.0254648 -0.0213114 0.0003312 -0.0193236 -0.0548644 + 7 8 9 + 1 -0.0089231 -0.0511100 0.0769542 + 2 0.0187792 0.0539472 -0.0673893 + 3 0.0868363 -0.0537939 0.0419986 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001500 -0.0000504 0.0002007 -0.0000197 -0.0000406 0.0000210 + 2 0.0002297 0.0000745 -0.0003187 0.0000428 -0.0000682 0.0000383 + 3 -0.0000308 0.0000012 0.0000277 -0.0000038 0.0000235 0.0000198 + 7 8 9 + 1 0.0000206 0.0000215 -0.0000031 + 2 0.0000101 -0.0000117 0.0000031 + 3 -0.0000155 -0.0000244 0.0000023 + Max gradient component = 3.187E-04 + RMS gradient = 9.433E-05 + Gradient time: CPU 10.59 s wall 10.67 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5784846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3543491091 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.025425 + C ( 3) 1.189633 1.119874 + H ( 4) 2.152839 2.195457 1.371607 + C ( 5) 3.046824 3.574901 2.647430 1.386944 + O ( 6) 2.891255 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.406873 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941392 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228370 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630600462 4.42E-05 + 2 -229.4630865020 5.15E-06 + 3 -229.4630865368 5.44E-06 + 4 -229.4630866280 1.51E-06 + 5 -229.4630866362 3.96E-07 + 6 -229.4630866379 1.69E-07 + 7 -229.4630866386 9.30E-08 + 8 -229.4630866389 4.44E-08 + 9 -229.4630866391 2.22E-08 + 10 -229.4630866391 1.28E-08 + 11 -229.4630866391 6.06E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 72.22 s wall 73.50 s + SCF energy in the final basis set = -229.4630866391 + Total energy in the final basis set = -229.4630866391 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.210 -1.159 -0.781 -0.712 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.381 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.433 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.809 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.718 1.824 1.945 1.974 2.016 + 2.084 2.212 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.523 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.076 4.086 4.096 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.203 5.242 5.294 5.350 5.370 + 5.445 5.489 5.515 5.713 5.775 5.899 6.196 6.378 + 6.495 6.757 6.824 6.893 6.975 7.081 7.099 7.124 + 7.159 7.293 7.426 7.504 7.557 24.135 24.291 49.753 + 49.867 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.202 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.550 -0.526 -0.504 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.791 0.796 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.044 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.252 + 1.277 1.295 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.208 2.248 2.285 2.417 2.445 2.462 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.095 3.128 3.148 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.531 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.098 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.011 + 5.075 5.093 5.138 5.151 5.215 5.258 5.298 5.345 + 5.362 5.453 5.496 5.530 5.696 5.776 5.892 6.190 + 6.386 6.495 6.759 6.821 6.887 6.975 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.296 + 49.756 49.872 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223282 0.070562 + 2 H 0.166891 0.099511 + 3 C -0.048031 0.329878 + 4 H 0.147763 -0.059661 + 5 C -0.417059 0.521803 + 6 O -0.283177 0.048159 + 7 H 0.184243 0.001541 + 8 H 0.182208 -0.010685 + 9 H 0.290443 -0.001107 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7625 Y 2.3003 Z 0.4091 + Tot 2.4577 + Quadrupole Moments (Debye-Ang) + XX -27.3908 XY 0.9661 YY -24.1195 + XZ -1.9303 YZ -1.0556 ZZ -24.8718 + Octopole Moments (Debye-Ang^2) + XXX 5.1197 XXY 9.6852 XYY 0.7134 + YYY -6.7087 XXZ -1.7190 XYZ 1.2260 + YYZ 0.3718 XZZ 0.5100 YZZ -0.8300 + ZZZ 0.9496 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9400 XXXY 3.5069 XXYY -70.2053 + XYYY 2.0275 YYYY -97.1762 XXXZ -0.0558 + XXYZ -3.2280 XYYZ -0.2127 YYYZ -1.7861 + XXZZ -58.3854 XYZZ -0.8468 YYZZ -22.8960 + XZZZ 0.4682 YZZZ -0.2456 ZZZZ -36.6233 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6669825 -1.5404399 -1.7909975 -0.0358642 2.5558472 5.8834774 + 2 10.3891987 -1.3897803 -8.6847896 -1.2361477 -6.5671958 7.6279188 + 3 -3.0504788 0.6105375 2.4590723 0.1699352 -1.6909919 3.5593388 + 7 8 9 + 1 0.5509103 1.3605627 -1.3165136 + 2 -0.7270225 -1.4648282 2.0526466 + 3 -2.0060008 1.0336763 -1.0850886 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6669825 -1.5404399 -1.7909975 -0.0358642 2.5558472 5.8834774 + 2 10.3891987 -1.3897803 -8.6847896 -1.2361477 -6.5671958 7.6279188 + 3 -3.0504788 0.6105375 2.4590723 0.1699352 -1.6909919 3.5593388 + 7 8 9 + 1 0.5509103 1.3605627 -1.3165136 + 2 -0.7270225 -1.4648282 2.0526466 + 3 -2.0060008 1.0336763 -1.0850886 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5541339 4.4492116 2.0924809 -0.2139186 -4.1361016 -13.2589963 + 2 -23.1165135 3.8336390 18.5787018 2.6628590 10.8041573 -13.3077252 + 3 6.7069818 -1.7618720 -4.8922305 -0.1422767 2.0633038 -7.5018814 + 7 8 9 + 1 -1.1763230 -3.7087636 4.3982768 + 2 1.8771812 4.1024422 -5.4347420 + 3 5.8856143 -3.2707700 2.9131306 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1720132 -0.4009829 0.3489636 0.0379523 -0.1887888 0.6774214 + 2 1.1697333 -0.3041601 -0.8126729 -0.1233212 -0.1627621 0.1399672 + 3 -0.3240810 0.1511914 0.1845814 0.0036886 0.0291361 0.5110876 + 7 8 9 + 1 0.0558999 0.3013790 -0.6598313 + 2 -0.1094976 -0.3129767 0.5156901 + 3 -0.5020723 0.3099021 -0.3634340 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7403093 -2.5733401 -0.5991065 0.2190557 1.7392245 6.7769451 + 2 11.7240583 -2.1915860 -9.1880646 -1.3235637 -4.0626419 5.5460270 + 3 -3.3784741 1.0256222 2.2703321 -0.0316790 -0.3821037 3.4863344 + 7 8 9 + 1 0.5784604 2.0979544 -2.4988843 + 2 -1.0594309 -2.3785947 2.9337964 + 3 -3.4643898 1.9809588 -1.5066008 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7403093 -2.5733401 -0.5991065 0.2190557 1.7392245 6.7769451 + 2 11.7240583 -2.1915860 -9.1880646 -1.3235637 -4.0626419 5.5460270 + 3 -3.3784741 1.0256222 2.2703321 -0.0316790 -0.3821037 3.4863344 + 7 8 9 + 1 0.5784604 2.0979544 -2.4988843 + 2 -1.0594309 -2.3785947 2.9337964 + 3 -3.4643898 1.9809588 -1.5066008 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249604 0.0655210 -0.0511508 -0.0071642 0.0297355 -0.0788482 + 2 -0.1648726 0.0518290 0.1052589 0.0202264 -0.0116832 -0.0061021 + 3 0.0456170 -0.0254372 -0.0213548 0.0003241 -0.0193293 -0.0548577 + 7 8 9 + 1 -0.0089146 -0.0511075 0.0769683 + 2 0.0187822 0.0539483 -0.0673870 + 3 0.0868333 -0.0537947 0.0419993 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002106 -0.0000303 0.0001897 0.0000610 -0.0000833 -0.0000006 + 2 0.0016043 -0.0000584 -0.0015664 0.0000528 -0.0001256 0.0000857 + 3 -0.0004350 0.0000420 0.0004005 -0.0000078 0.0000150 0.0000217 + 7 8 9 + 1 0.0000330 0.0000250 0.0000159 + 2 0.0000125 -0.0000091 0.0000042 + 3 -0.0000152 -0.0000276 0.0000065 + Max gradient component = 1.604E-03 + RMS gradient = 4.515E-04 + Gradient time: CPU 10.60 s wall 10.68 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5804846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3151328479 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.027202 + C ( 3) 1.191537 1.119874 + H ( 4) 2.154279 2.195457 1.371607 + C ( 5) 3.047619 3.574901 2.647430 1.386944 + O ( 6) 2.891176 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407699 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.942320 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.227824 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4631653863 8.41E-05 + 2 -229.4630861279 1.14E-05 + 3 -229.4630861836 1.26E-05 + 4 -229.4630866760 3.14E-06 + 5 -229.4630867088 8.00E-07 + 6 -229.4630867149 3.33E-07 + 7 -229.4630867177 2.03E-07 + 8 -229.4630867185 8.69E-08 + 9 -229.4630867189 4.13E-08 + 10 -229.4630867189 1.72E-08 + 11 -229.4630867189 8.38E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 72.46 s wall 75.20 s + SCF energy in the final basis set = -229.4630867189 + Total energy in the final basis set = -229.4630867189 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.560 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.060 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.359 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.823 1.944 1.974 2.015 + 2.084 2.211 2.238 2.284 2.407 2.438 2.451 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.520 + 3.549 3.623 3.668 3.730 3.762 3.783 3.807 3.880 + 3.963 4.004 4.030 4.074 4.085 4.095 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.348 5.369 + 5.445 5.488 5.515 5.710 5.774 5.898 6.189 6.371 + 6.495 6.757 6.823 6.889 6.974 7.082 7.099 7.124 + 7.159 7.292 7.426 7.502 7.557 24.135 24.288 49.753 + 49.864 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.544 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.571 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.388 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.649 1.721 1.829 1.945 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.444 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.909 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.237 + 3.255 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.529 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.095 4.192 + 4.254 4.262 4.355 4.404 4.916 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.343 + 5.361 5.453 5.496 5.529 5.693 5.776 5.892 6.183 + 6.380 6.495 6.759 6.821 6.884 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.495 7.548 24.141 24.293 + 49.756 49.869 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.224495 0.070060 + 2 H 0.167187 0.098951 + 3 C -0.047774 0.330028 + 4 H 0.147870 -0.059337 + 5 C -0.416767 0.522172 + 6 O -0.283085 0.048355 + 7 H 0.184304 0.001547 + 8 H 0.182247 -0.010666 + 9 H 0.290513 -0.001110 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7552 Y 2.3094 Z 0.4077 + Tot 2.4637 + Quadrupole Moments (Debye-Ang) + XX -27.3920 XY 0.9791 YY -24.1191 + XZ -1.9348 YZ -1.0571 ZZ -24.8749 + Octopole Moments (Debye-Ang^2) + XXX 5.0872 XXY 9.7294 XYY 0.7054 + YYY -6.6575 XXZ -1.7249 XYZ 1.2205 + YYZ 0.3680 XZZ 0.4992 YZZ -0.8141 + ZZZ 0.9479 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9407 XXXY 3.6255 XXYY -70.2023 + XYYY 2.1085 YYYY -97.2353 XXXZ -0.0840 + XXYZ -3.2360 XYYZ -0.2214 YYYZ -1.7852 + XXZZ -58.3883 XYZZ -0.8250 YYZZ -22.9059 + XZZZ 0.4572 YZZZ -0.2411 ZZZZ -36.6265 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6596223 -1.5399632 -1.7974183 -0.0365268 2.5548081 5.8836526 + 2 10.3631726 -1.3890442 -8.6573758 -1.2358994 -6.5676960 7.6264427 + 3 -3.0376432 0.6100822 2.4467675 0.1698202 -1.6909974 3.5593624 + 7 8 9 + 1 0.5507903 1.3604741 -1.3161946 + 2 -0.7270779 -1.4648541 2.0523321 + 3 -2.0059572 1.0336594 -1.0850939 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6596223 -1.5399632 -1.7974183 -0.0365268 2.5548081 5.8836526 + 2 10.3631726 -1.3890442 -8.6573758 -1.2358994 -6.5676960 7.6264427 + 3 -3.0376432 0.6100822 2.4467675 0.1698202 -1.6909974 3.5593624 + 7 8 9 + 1 0.5507903 1.3604741 -1.3161946 + 2 -0.7270779 -1.4648541 2.0523321 + 3 -2.0059572 1.0336594 -1.0850939 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5437090 4.4496248 2.1045034 -0.2180656 -4.1312735 -13.2590550 + 2 -23.0910670 3.8374280 18.5429403 2.6643814 10.8090800 -13.3080074 + 3 6.6880003 -1.7630713 -4.8723511 -0.1421713 2.0640472 -7.5031974 + 7 8 9 + 1 -1.1774607 -3.7087957 4.3968133 + 2 1.8770300 4.1023028 -5.4340881 + 3 5.8859919 -3.2705521 2.9133038 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1716992 -0.4011563 0.3483428 0.0384480 -0.1890414 0.6773896 + 2 1.1691406 -0.3047986 -0.8112233 -0.1235238 -0.1630848 0.1402755 + 3 -0.3233673 0.1514411 0.1836163 0.0036997 0.0290957 0.5111982 + 7 8 9 + 1 0.0560152 0.3014208 -0.6597195 + 2 -0.1094799 -0.3129840 0.5156783 + 3 -0.5021466 0.3099116 -0.3634488 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7371107 -2.5740520 -0.6045007 0.2232670 1.7357713 6.7768619 + 2 11.7220437 -2.1954175 -9.1780727 -1.3250989 -4.0666980 5.5474352 + 3 -3.3720634 1.0270076 2.2627763 -0.0316887 -0.3828043 3.4875309 + 7 8 9 + 1 0.5795988 2.0980306 -2.4978662 + 2 -1.0592424 -2.3784251 2.9334758 + 3 -3.4647470 1.9807546 -1.5067660 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7371107 -2.5740520 -0.6045007 0.2232670 1.7357713 6.7768619 + 2 11.7220437 -2.1954175 -9.1780727 -1.3250989 -4.0666980 5.5474352 + 3 -3.3720634 1.0270076 2.2627763 -0.0316887 -0.3828043 3.4875309 + 7 8 9 + 1 0.5795988 2.0980306 -2.4978662 + 2 -1.0592424 -2.3784251 2.9334758 + 3 -3.4647470 1.9807546 -1.5067660 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249335 0.0655537 -0.0510413 -0.0072882 0.0297952 -0.0788409 + 2 -0.1648452 0.0519369 0.1050807 0.0202653 -0.0116063 -0.0061703 + 3 0.0455349 -0.0254802 -0.0212346 0.0003256 -0.0193189 -0.0548808 + 7 8 9 + 1 -0.0089421 -0.0511140 0.0769440 + 2 0.0187774 0.0539454 -0.0673838 + 3 0.0868446 -0.0537921 0.0420014 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002105 0.0000070 -0.0001142 -0.0001656 0.0000598 0.0000083 + 2 -0.0015553 0.0001045 0.0013492 0.0001246 -0.0000051 -0.0000243 + 3 0.0004613 -0.0000206 -0.0004256 -0.0000144 0.0000223 0.0000133 + 7 8 9 + 1 0.0000014 0.0000158 -0.0000230 + 2 0.0000073 -0.0000150 0.0000143 + 3 -0.0000143 -0.0000185 -0.0000034 + Max gradient component = 1.555E-03 + RMS gradient = 4.195E-04 + Gradient time: CPU 10.66 s wall 10.69 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1695737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3289686360 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026631 + C ( 3) 1.190856 1.119874 + H ( 4) 2.153678 2.195457 1.371607 + C ( 5) 3.047226 3.574901 2.647430 1.386944 + O ( 6) 2.891349 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.406975 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.942022 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228082 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630704514 4.11E-05 + 2 -229.4630878536 4.68E-06 + 3 -229.4630879159 4.70E-06 + 4 -229.4630879864 1.50E-06 + 5 -229.4630879968 4.63E-07 + 6 -229.4630880005 2.31E-07 + 7 -229.4630880023 1.19E-07 + 8 -229.4630880033 7.30E-08 + 9 -229.4630880039 3.95E-08 + 10 -229.4630880041 2.32E-08 + 11 -229.4630880042 6.94E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 72.53 s wall 75.19 s + SCF energy in the final basis set = -229.4630880042 + Total energy in the final basis set = -229.4630880042 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.015 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.521 + 3.549 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.095 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.774 5.898 6.192 6.373 + 6.495 6.757 6.824 6.890 6.974 7.081 7.099 7.124 + 7.159 7.292 7.426 7.503 7.557 24.135 24.289 49.753 + 49.865 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.255 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.529 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.096 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.694 5.776 5.892 6.185 + 6.382 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.495 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.224048 0.070234 + 2 H 0.167085 0.099141 + 3 C -0.047894 0.330010 + 4 H 0.147859 -0.059469 + 5 C -0.416899 0.522053 + 6 O -0.283107 0.048271 + 7 H 0.184302 0.001552 + 8 H 0.182227 -0.010684 + 9 H 0.290474 -0.001108 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7580 Y 2.3059 Z 0.4069 + Tot 2.4611 + Quadrupole Moments (Debye-Ang) + XX -27.3914 XY 0.9740 YY -24.1180 + XZ -1.9359 YZ -1.0549 ZZ -24.8748 + Octopole Moments (Debye-Ang^2) + XXX 5.0988 XXY 9.7116 XYY 0.7102 + YYY -6.6804 XXZ -1.7332 XYZ 1.2247 + YYZ 0.3638 XZZ 0.5020 YZZ -0.8209 + ZZZ 0.9324 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9413 XXXY 3.5750 XXYY -70.1983 + XYYY 2.0728 YYYY -97.2007 XXXZ -0.1083 + XXYZ -3.2269 XYYZ -0.2275 YYYZ -1.7756 + XXZZ -58.3908 XYZZ -0.8344 YYZZ -22.9028 + XZZZ 0.4360 YZZZ -0.2333 ZZZZ -36.6371 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6621537 -1.5401162 -1.7951252 -0.0362504 2.5553212 5.8832712 + 2 10.3697469 -1.3891843 -8.6649095 -1.2359659 -6.5674433 7.6271690 + 3 -3.0521175 0.6104975 2.4591211 0.1700924 -1.6905197 3.5600524 + 7 8 9 + 1 0.5508955 1.3605026 -1.3163449 + 2 -0.7270720 -1.4648327 2.0524920 + 3 -2.0059388 1.0337014 -1.0848889 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6621537 -1.5401162 -1.7951252 -0.0362504 2.5553212 5.8832712 + 2 10.3697469 -1.3891843 -8.6649095 -1.2359659 -6.5674433 7.6271690 + 3 -3.0521175 0.6104975 2.4591211 0.1700924 -1.6905197 3.5600524 + 7 8 9 + 1 0.5508955 1.3605026 -1.3163449 + 2 -0.7270720 -1.4648327 2.0524920 + 3 -2.0059388 1.0337014 -1.0848889 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5467439 4.4494650 2.1007183 -0.2165378 -4.1334594 -13.2584018 + 2 -23.0939927 3.8362170 18.5503381 2.6637283 10.8068755 -13.3081582 + 3 6.7168829 -1.7629426 -4.8982198 -0.1416463 2.0620159 -7.5039573 + 7 8 9 + 1 -1.1768930 -3.7089391 4.3973040 + 2 1.8771637 4.1023375 -5.4345093 + 3 5.8857555 -3.2706950 2.9128068 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1717749 -0.4011038 0.3485416 0.0382579 -0.1889384 0.6774034 + 2 1.1690575 -0.3046100 -0.8114235 -0.1234431 -0.1629478 0.1401447 + 3 -0.3246841 0.1513271 0.1850763 0.0036241 0.0291526 0.5111413 + 7 8 9 + 1 0.0559527 0.3014183 -0.6597569 + 2 -0.1094911 -0.3129802 0.5156934 + 3 -0.5021127 0.3099073 -0.3634320 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7377027 -2.5737967 -0.6030533 0.2216940 1.7373110 6.7765722 + 2 11.7195734 -2.1942707 -9.1788037 -1.3244692 -4.0648984 5.5470033 + 3 -3.3856344 1.0265882 2.2752843 -0.0323960 -0.3813064 3.4876533 + 7 8 9 + 1 0.5789871 2.0981501 -2.4981617 + 2 -1.0593703 -2.3784842 2.9337199 + 3 -3.4645578 1.9808579 -1.5064890 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7377027 -2.5737967 -0.6030533 0.2216940 1.7373110 6.7765722 + 2 11.7195734 -2.1942707 -9.1788037 -1.3244692 -4.0648984 5.5470033 + 3 -3.3856344 1.0265882 2.2752843 -0.0323960 -0.3813064 3.4876533 + 7 8 9 + 1 0.5789871 2.0981501 -2.4981617 + 2 -1.0593703 -2.3784842 2.9337199 + 3 -3.4645578 1.9808579 -1.5064890 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249339 0.0655426 -0.0510716 -0.0072416 0.0297707 -0.0788437 + 2 -0.1648140 0.0519057 0.1051001 0.0202498 -0.0116381 -0.0061429 + 3 0.0457161 -0.0254613 -0.0214374 0.0003416 -0.0193344 -0.0548693 + 7 8 9 + 1 -0.0089276 -0.0511145 0.0769517 + 2 0.0187801 0.0539465 -0.0673872 + 3 0.0868393 -0.0537929 0.0419981 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000466 -0.0000091 0.0000097 -0.0000780 0.0000051 0.0000013 + 2 -0.0004289 0.0000577 0.0003015 0.0000999 -0.0000521 0.0000158 + 3 0.0001631 0.0000089 -0.0001755 0.0000158 0.0000081 0.0000205 + 7 8 9 + 1 0.0000147 0.0000175 -0.0000078 + 2 0.0000104 -0.0000131 0.0000088 + 3 -0.0000145 -0.0000213 -0.0000050 + Max gradient component = 4.289E-04 + RMS gradient = 1.154E-04 + Gradient time: CPU 10.56 s wall 10.63 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1675737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3404734728 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.025996 + C ( 3) 1.190315 1.119874 + H ( 4) 2.153440 2.195457 1.371607 + C ( 5) 3.047217 3.574901 2.647430 1.386944 + O ( 6) 2.891082 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407597 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941690 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228113 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630540417 5.02E-05 + 2 -229.4630878403 4.62E-06 + 3 -229.4630879827 3.71E-06 + 4 -229.4630880287 1.85E-06 + 5 -229.4630880472 5.27E-07 + 6 -229.4630880545 2.77E-07 + 7 -229.4630880574 1.49E-07 + 8 -229.4630880598 9.29E-08 + 9 -229.4630880608 4.68E-08 + 10 -229.4630880611 2.71E-08 + 11 -229.4630880611 7.20E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 72.05 s wall 74.59 s + SCF energy in the final basis set = -229.4630880611 + Total energy in the final basis set = -229.4630880611 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.086 4.096 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.370 + 5.445 5.489 5.515 5.712 5.775 5.898 6.193 6.375 + 6.495 6.757 6.824 6.891 6.975 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.796 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.093 5.138 5.151 5.215 5.258 5.298 5.344 + 5.362 5.453 5.496 5.530 5.695 5.776 5.892 6.187 + 6.384 6.495 6.759 6.821 6.886 6.975 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.295 + 49.756 49.871 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223729 0.070391 + 2 H 0.166994 0.099321 + 3 C -0.047910 0.329896 + 4 H 0.147773 -0.059531 + 5 C -0.416928 0.521920 + 6 O -0.283155 0.048243 + 7 H 0.184245 0.001535 + 8 H 0.182228 -0.010666 + 9 H 0.290483 -0.001110 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7597 Y 2.3038 Z 0.4099 + Tot 2.4603 + Quadrupole Moments (Debye-Ang) + XX -27.3914 XY 0.9712 YY -24.1205 + XZ -1.9292 YZ -1.0578 ZZ -24.8719 + Octopole Moments (Debye-Ang^2) + XXX 5.1081 XXY 9.7031 XYY 0.7087 + YYY -6.6858 XXZ -1.7107 XYZ 1.2217 + YYZ 0.3761 XZZ 0.5072 YZZ -0.8232 + ZZZ 0.9650 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9392 XXXY 3.5575 XXYY -70.2092 + XYYY 2.0632 YYYY -97.2107 XXXZ -0.0315 + XXYZ -3.2372 XYYZ -0.2065 YYYZ -1.7957 + XXZZ -58.3829 XYZZ -0.8373 YYZZ -22.8990 + XZZZ 0.4894 YZZZ -0.2534 ZZZZ -36.6128 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6644387 -1.5402865 -1.7933024 -0.0361411 2.5553338 5.8838588 + 2 10.3825824 -1.3896397 -8.6772144 -1.2360810 -6.5674488 7.6271926 + 3 -3.0359699 0.6101216 2.4466852 0.1696628 -1.6914697 3.5586485 + 7 8 9 + 1 0.5508051 1.3605342 -1.3163633 + 2 -0.7270284 -1.4648496 2.0524868 + 3 -2.0060192 1.0336343 -1.0852936 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6644387 -1.5402865 -1.7933024 -0.0361411 2.5553338 5.8838588 + 2 10.3825824 -1.3896397 -8.6772144 -1.2360810 -6.5674488 7.6271926 + 3 -3.0359699 0.6101216 2.4466852 0.1696628 -1.6914697 3.5586485 + 7 8 9 + 1 0.5508051 1.3605342 -1.3163633 + 2 -0.7270284 -1.4648496 2.0524868 + 3 -2.0060192 1.0336343 -1.0852936 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5510878 4.4493786 2.0962560 -0.2154252 -4.1339258 -13.2596490 + 2 -23.1135828 3.8348616 18.5712902 2.6635126 10.8063537 -13.3075691 + 3 6.6780663 -1.7619998 -4.8663306 -0.1428074 2.0653417 -7.5011202 + 7 8 9 + 1 -1.1768909 -3.7086182 4.3977868 + 2 1.8770473 4.1024081 -5.4343215 + 3 5.8858505 -3.2706277 2.9136272 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1719378 -0.4010364 0.3487675 0.0381406 -0.1888909 0.6774075 + 2 1.1698213 -0.3043505 -0.8124759 -0.1234022 -0.1628985 0.1400977 + 3 -0.3227646 0.1513058 0.1831212 0.0037648 0.0290787 0.5111443 + 7 8 9 + 1 0.0559623 0.3013813 -0.6597939 + 2 -0.1094863 -0.3129806 0.5156750 + 3 -0.5021061 0.3099064 -0.3634506 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7397162 -2.5736020 -0.6005365 0.2206101 1.7376940 6.7772345 + 2 11.7265516 -2.1927432 -9.1873486 -1.3241938 -4.0644339 5.5464539 + 3 -3.3648999 1.0260411 2.2578221 -0.0309665 -0.3836076 3.4862110 + 7 8 9 + 1 0.5790723 2.0978331 -2.4985894 + 2 -1.0593028 -2.3785361 2.9335529 + 3 -3.4645788 1.9808560 -1.5068774 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7397162 -2.5736020 -0.6005365 0.2206101 1.7376940 6.7772345 + 2 11.7265516 -2.1927432 -9.1873486 -1.3241938 -4.0644339 5.5464539 + 3 -3.3648999 1.0260411 2.2578221 -0.0309665 -0.3836076 3.4862110 + 7 8 9 + 1 0.5790723 2.0978331 -2.4985894 + 2 -1.0593028 -2.3785361 2.9335529 + 3 -3.4645788 1.9808560 -1.5068774 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249600 0.0655323 -0.0511210 -0.0072103 0.0297598 -0.0788454 + 2 -0.1649046 0.0518604 0.1052401 0.0202418 -0.0116516 -0.0061294 + 3 0.0454359 -0.0254561 -0.0211523 0.0003080 -0.0193137 -0.0548692 + 7 8 9 + 1 -0.0089291 -0.0511069 0.0769607 + 2 0.0187796 0.0539472 -0.0673835 + 3 0.0868387 -0.0537939 0.0420026 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000450 -0.0000140 0.0000636 -0.0000259 -0.0000291 0.0000065 + 2 0.0004678 -0.0000113 -0.0005087 0.0000775 -0.0000790 0.0000457 + 3 -0.0001322 0.0000126 0.0001457 -0.0000383 0.0000293 0.0000145 + 7 8 9 + 1 0.0000197 0.0000234 0.0000008 + 2 0.0000094 -0.0000110 0.0000096 + 3 -0.0000149 -0.0000248 0.0000081 + Max gradient component = 5.087E-04 + RMS gradient = 1.419E-04 + Gradient time: CPU 10.65 s wall 10.65 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1887886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3318189066 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026646 + C ( 3) 1.190585 1.120625 + H ( 4) 2.153559 2.196435 1.371607 + C ( 5) 3.047221 3.575872 2.647430 1.386944 + O ( 6) 2.891215 4.030499 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.993881 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.104614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.767707 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4629010466 2.68E-05 + 2 -229.4630877975 2.98E-06 + 3 -229.4630878499 2.11E-06 + 4 -229.4630878720 6.39E-07 + 5 -229.4630878762 2.98E-07 + 6 -229.4630878782 2.17E-07 + 7 -229.4630878794 9.57E-08 + 8 -229.4630878802 6.39E-08 + 9 -229.4630878807 3.64E-08 + 10 -229.4630878809 1.53E-08 + 11 -229.4630878809 3.98E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 71.47 s wall 73.87 s + SCF energy in the final basis set = -229.4630878809 + Total energy in the final basis set = -229.4630878809 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.712 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.549 3.622 3.669 3.730 3.762 3.783 3.807 3.880 + 3.963 4.004 4.029 4.075 4.085 4.095 4.192 4.225 + 4.251 4.338 4.387 4.877 4.926 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.710 5.774 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.292 7.426 7.503 7.557 24.135 24.289 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.544 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.122 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.044 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.148 3.172 3.177 3.236 + 3.255 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.797 3.799 3.817 + 3.895 3.952 4.000 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.354 4.404 4.915 4.938 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.693 5.776 5.892 6.186 + 6.382 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.496 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223808 0.070279 + 2 H 0.166856 0.099512 + 3 C -0.047907 0.329688 + 4 H 0.147852 -0.059450 + 5 C -0.416894 0.521925 + 6 O -0.283108 0.048282 + 7 H 0.184289 0.001547 + 8 H 0.182236 -0.010673 + 9 H 0.290484 -0.001109 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7573 Y 2.3039 Z 0.4089 + Tot 2.4594 + Quadrupole Moments (Debye-Ang) + XX -27.3915 XY 0.9701 YY -24.1212 + XZ -1.9320 YZ -1.0556 ZZ -24.8743 + Octopole Moments (Debye-Ang^2) + XXX 5.0945 XXY 9.7039 XYY 0.7026 + YYY -6.6889 XXZ -1.7209 XYZ 1.2240 + YYZ 0.3713 XZZ 0.5004 YZZ -0.8235 + ZZZ 0.9508 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9643 XXXY 3.5517 XXYY -70.2147 + XYYY 2.0514 YYYY -97.2178 XXXZ -0.0679 + XXYZ -3.2308 XYYZ -0.2146 YYYZ -1.7826 + XXZZ -58.3950 XYZZ -0.8409 YYZZ -22.9031 + XZZZ 0.4671 YZZZ -0.2408 ZZZZ -36.6269 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6631180 -1.5393733 -1.7950416 -0.0362451 2.5552606 5.8835205 + 2 10.3759325 -1.3874944 -8.6726694 -1.2360324 -6.5674638 7.6271380 + 3 -3.0439660 0.6094072 2.4536822 0.1698914 -1.6909759 3.5593564 + 7 8 9 + 1 0.5508440 1.3605103 -1.3163575 + 2 -0.7270514 -1.4648411 2.0524819 + 3 -2.0059740 1.0336678 -1.0850891 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6631180 -1.5393733 -1.7950416 -0.0362451 2.5552606 5.8835205 + 2 10.3759325 -1.3874944 -8.6726694 -1.2360324 -6.5674638 7.6271380 + 3 -3.0439660 0.6094072 2.4536822 0.1698914 -1.6909759 3.5593564 + 7 8 9 + 1 0.5508440 1.3605103 -1.3163575 + 2 -0.7270514 -1.4648411 2.0524819 + 3 -2.0059740 1.0336678 -1.0850891 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5492625 4.4495409 2.0983412 -0.2158775 -4.1341569 -13.2588423 + 2 -23.1032945 3.8310209 18.5649052 2.6635073 10.8067998 -13.3080218 + 3 6.6971641 -1.7604289 -4.8840556 -0.1421637 2.0636461 -7.5025687 + 7 8 9 + 1 -1.1769441 -3.7088008 4.3974770 + 2 1.8771011 4.1023869 -5.4344049 + 3 5.8858112 -3.2706312 2.9132267 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1719044 -0.4009592 0.3485466 0.0381944 -0.1888842 0.6774019 + 2 1.1694822 -0.3040080 -0.8124870 -0.1234109 -0.1629321 0.1401435 + 3 -0.3237254 0.1510866 0.1843415 0.0036866 0.0291181 0.5111463 + 7 8 9 + 1 0.0559656 0.3014093 -0.6597699 + 2 -0.1094899 -0.3129874 0.5156896 + 3 -0.5021190 0.3099101 -0.3634446 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7391610 -2.5744371 -0.6010645 0.2211106 1.7380026 6.7767677 + 2 11.7227402 -2.1911130 -9.1852618 -1.3242309 -4.0648195 5.5469034 + 3 -3.3750285 1.0252681 2.2674397 -0.0317463 -0.3824435 3.4869524 + 7 8 9 + 1 0.5790796 2.0980110 -2.4983091 + 2 -1.0593298 -2.3785183 2.9336298 + 3 -3.4645725 1.9808241 -1.5066934 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7391610 -2.5744371 -0.6010645 0.2211106 1.7380026 6.7767677 + 2 11.7227402 -2.1911130 -9.1852618 -1.3242309 -4.0648195 5.5469034 + 3 -3.3750285 1.0252681 2.2674397 -0.0317463 -0.3824435 3.4869524 + 7 8 9 + 1 0.5790796 2.0980110 -2.4983091 + 2 -1.0593298 -2.3785183 2.9336298 + 3 -3.4645725 1.9808241 -1.5066934 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249604 0.0655481 -0.0511074 -0.0072269 0.0297555 -0.0788432 + 2 -0.1648594 0.0518133 0.1052429 0.0202442 -0.0116412 -0.0061413 + 3 0.0455733 -0.0254278 -0.0213254 0.0003265 -0.0193239 -0.0548698 + 7 8 9 + 1 -0.0089298 -0.0511117 0.0769549 + 2 0.0187798 0.0539473 -0.0673855 + 3 0.0868395 -0.0537930 0.0420006 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000396 0.0003195 -0.0003257 -0.0000445 -0.0000224 0.0000046 + 2 0.0000010 0.0002188 -0.0002701 0.0000772 -0.0000568 0.0000217 + 3 0.0000174 -0.0000948 0.0000824 -0.0000057 0.0000209 0.0000164 + 7 8 9 + 1 0.0000154 0.0000182 -0.0000047 + 2 0.0000098 -0.0000126 0.0000110 + 3 -0.0000148 -0.0000222 0.0000002 + Max gradient component = 3.257E-04 + RMS gradient = 1.157E-04 + Gradient time: CPU 10.61 s wall 10.67 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1867886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3376400237 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.025981 + C ( 3) 1.190585 1.119123 + H ( 4) 2.153559 2.194479 1.371607 + C ( 5) 3.047221 3.573930 2.647430 1.386944 + O ( 6) 2.891215 4.028744 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992083 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.102614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766212 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4634921869 2.12E-05 + 2 -229.4630877322 3.80E-06 + 3 -229.4630877835 3.39E-06 + 4 -229.4630878309 1.08E-06 + 5 -229.4630878348 3.73E-07 + 6 -229.4630878357 1.32E-07 + 7 -229.4630878360 4.93E-08 + 8 -229.4630878361 3.10E-08 + 9 -229.4630878361 1.91E-08 + 10 -229.4630878361 9.23E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 66.61 s wall 69.05 s + SCF energy in the final basis set = -229.4630878361 + Total energy in the final basis set = -229.4630878361 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.941 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.624 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.086 4.096 4.192 4.225 + 4.251 4.339 4.387 4.877 4.928 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.370 + 5.445 5.489 5.515 5.712 5.775 5.898 6.192 6.375 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.277 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.653 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.002 4.036 4.074 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.940 4.998 5.010 + 5.075 5.093 5.138 5.151 5.215 5.258 5.298 5.344 + 5.362 5.453 5.496 5.530 5.696 5.776 5.892 6.186 + 6.384 6.495 6.759 6.821 6.886 6.975 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.295 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223969 0.070342 + 2 H 0.167222 0.098948 + 3 C -0.047898 0.330220 + 4 H 0.147781 -0.059548 + 5 C -0.416932 0.522051 + 6 O -0.283154 0.048232 + 7 H 0.184258 0.001540 + 8 H 0.182219 -0.010678 + 9 H 0.290473 -0.001108 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7604 Y 2.3058 Z 0.4079 + Tot 2.4620 + Quadrupole Moments (Debye-Ang) + XX -27.3913 XY 0.9751 YY -24.1173 + XZ -1.9331 YZ -1.0571 ZZ -24.8724 + Octopole Moments (Debye-Ang^2) + XXX 5.1123 XXY 9.7108 XYY 0.7162 + YYY -6.6773 XXZ -1.7230 XYZ 1.2225 + YYZ 0.3686 XZZ 0.5088 YZZ -0.8206 + ZZZ 0.9466 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9163 XXXY 3.5807 XXYY -70.1929 + XYYY 2.0846 YYYY -97.1936 XXXZ -0.0719 + XXYZ -3.2333 XYYZ -0.2194 YYYZ -1.7887 + XXZZ -58.3786 XYZZ -0.8309 YYZZ -22.8987 + XZZZ 0.4583 YZZZ -0.2459 ZZZZ -36.6229 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6634782 -1.5410288 -1.7933846 -0.0361462 2.5553949 5.8836103 + 2 10.3764093 -1.3913332 -8.6694632 -1.2360147 -6.5674285 7.6272236 + 3 -3.0441363 0.6112138 2.4521367 0.1698640 -1.6910135 3.5593449 + 7 8 9 + 1 0.5508566 1.3605265 -1.3163505 + 2 -0.7270490 -1.4648413 2.0524970 + 3 -2.0059841 1.0336679 -1.0850934 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6634782 -1.5410288 -1.7933846 -0.0361462 2.5553949 5.8836103 + 2 10.3764093 -1.3913332 -8.6694632 -1.2360147 -6.5674285 7.6272236 + 3 -3.0441363 0.6112138 2.4521367 0.1698640 -1.6910135 3.5593449 + 7 8 9 + 1 0.5508566 1.3605265 -1.3163505 + 2 -0.7270490 -1.4648413 2.0524970 + 3 -2.0059841 1.0336679 -1.0850934 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5485774 4.4492924 2.0986576 -0.2161173 -4.1332114 -13.2592113 + 2 -23.1042965 3.8400583 18.5567321 2.6637364 10.8064410 -13.3077135 + 3 6.6978039 -1.7645224 -4.8805034 -0.1422835 2.0637038 -7.5025120 + 7 8 9 + 1 -1.1768406 -3.7087593 4.3976126 + 2 1.8771102 4.1023582 -5.4344263 + 3 5.8857956 -3.2706905 2.9132084 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718086 -0.4011798 0.3487597 0.0382069 -0.1889467 0.6774091 + 2 1.1693970 -0.3049525 -0.8114125 -0.1234345 -0.1629150 0.1400995 + 3 -0.3237237 0.1515470 0.1838559 0.0037018 0.0291138 0.5111397 + 7 8 9 + 1 0.0559496 0.3013905 -0.6597808 + 2 -0.1094875 -0.3129733 0.5156788 + 3 -0.5020999 0.3099036 -0.3634381 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7382623 -2.5729540 -0.6025474 0.2212218 1.7369869 6.7770409 + 2 11.7233875 -2.1958991 -9.1808900 -1.3244345 -4.0645232 5.5465612 + 3 -3.3755104 1.0273679 2.2656634 -0.0316221 -0.3824635 3.4869147 + 7 8 9 + 1 0.5789805 2.0979747 -2.4984412 + 2 -1.0593436 -2.3785016 2.9336432 + 3 -3.4645648 1.9808888 -1.5066741 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7382623 -2.5729540 -0.6025474 0.2212218 1.7369869 6.7770409 + 2 11.7233875 -2.1958991 -9.1808900 -1.3244345 -4.0645232 5.5465612 + 3 -3.3755104 1.0273679 2.2656634 -0.0316221 -0.3824635 3.4869147 + 7 8 9 + 1 0.5789805 2.0979747 -2.4984412 + 2 -1.0593436 -2.3785016 2.9336432 + 3 -3.4645648 1.9808888 -1.5066741 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249336 0.0655267 -0.0510848 -0.0072256 0.0297754 -0.0788459 + 2 -0.1648591 0.0519529 0.1050970 0.0202475 -0.0116483 -0.0061312 + 3 0.0455788 -0.0254899 -0.0212640 0.0003233 -0.0193243 -0.0548687 + 7 8 9 + 1 -0.0089270 -0.0511098 0.0769574 + 2 0.0187799 0.0539465 -0.0673852 + 3 0.0868384 -0.0537938 0.0420001 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000381 -0.0003434 0.0004004 -0.0000604 -0.0000009 0.0000031 + 2 0.0000382 -0.0001735 0.0000635 0.0001001 -0.0000739 0.0000396 + 3 0.0000124 0.0001164 -0.0001113 -0.0000165 0.0000163 0.0000185 + 7 8 9 + 1 0.0000190 0.0000226 -0.0000024 + 2 0.0000099 -0.0000115 0.0000075 + 3 -0.0000147 -0.0000239 0.0000029 + Max gradient component = 4.004E-04 + RMS gradient = 1.163E-04 + Gradient time: CPU 10.72 s wall 10.71 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2213530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3321034189 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.027202 + C ( 3) 1.190585 1.120469 + H ( 4) 2.153559 2.195571 1.371607 + C ( 5) 3.047221 3.575066 2.647430 1.386944 + O ( 6) 2.891215 4.030097 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.993080 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103607 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.767598 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4627594370 1.89E-05 + 2 -229.4630878137 3.36E-06 + 3 -229.4630878263 4.24E-06 + 4 -229.4630878893 7.45E-07 + 5 -229.4630878922 2.75E-07 + 6 -229.4630878933 1.26E-07 + 7 -229.4630878939 5.75E-08 + 8 -229.4630878941 3.90E-08 + 9 -229.4630878943 2.29E-08 + 10 -229.4630878944 9.28E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 66.80 s wall 68.63 s + SCF energy in the final basis set = -229.4630878944 + Total energy in the final basis set = -229.4630878944 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.712 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.107 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.549 3.623 3.669 3.730 3.762 3.783 3.807 3.880 + 3.963 4.004 4.029 4.075 4.085 4.095 4.192 4.225 + 4.251 4.338 4.387 4.877 4.926 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.774 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.292 7.426 7.503 7.557 24.135 24.289 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.895 3.952 4.000 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.354 4.404 4.915 4.938 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.694 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223849 0.070245 + 2 H 0.166875 0.099412 + 3 C -0.047735 0.329883 + 4 H 0.147826 -0.059500 + 5 C -0.416958 0.521962 + 6 O -0.283128 0.048237 + 7 H 0.184274 0.001543 + 8 H 0.182227 -0.010674 + 9 H 0.290469 -0.001108 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7587 Y 2.3047 Z 0.4087 + Tot 2.4606 + Quadrupole Moments (Debye-Ang) + XX -27.3943 XY 0.9723 YY -24.1186 + XZ -1.9319 YZ -1.0566 ZZ -24.8740 + Octopole Moments (Debye-Ang^2) + XXX 5.0928 XXY 9.7042 XYY 0.7108 + YYY -6.6857 XXZ -1.7206 XYZ 1.2231 + YYZ 0.3697 XZZ 0.5031 YZZ -0.8238 + ZZZ 0.9500 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9853 XXXY 3.5504 XXYY -70.2065 + XYYY 2.0618 YYYY -97.2186 XXXZ -0.0640 + XXYZ -3.2316 XYYZ -0.2176 YYYZ -1.7851 + XXZZ -58.3920 XYZZ -0.8396 YYZZ -22.9039 + XZZZ 0.4658 YZZZ -0.2411 ZZZZ -36.6270 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6635361 -1.5382830 -1.7958151 -0.0362045 2.5553100 5.8835226 + 2 10.3758031 -1.3890475 -8.6711421 -1.2359981 -6.5674123 7.6271918 + 3 -3.0438237 0.6094605 2.4535218 0.1698793 -1.6909915 3.5593537 + 7 8 9 + 1 0.5508491 1.3605185 -1.3163615 + 2 -0.7270459 -1.4648371 2.0524883 + 3 -2.0059785 1.0336679 -1.0850894 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6635361 -1.5382830 -1.7958151 -0.0362045 2.5553100 5.8835226 + 2 10.3758031 -1.3890475 -8.6711421 -1.2359981 -6.5674123 7.6271918 + 3 -3.0438237 0.6094605 2.4535218 0.1698793 -1.6909915 3.5593537 + 7 8 9 + 1 0.5508491 1.3605185 -1.3163615 + 2 -0.7270459 -1.4648371 2.0524883 + 3 -2.0059785 1.0336679 -1.0850894 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5477991 4.4436836 2.1046305 -0.2153408 -4.1339425 -13.2588701 + 2 -23.1053613 3.8385631 18.5593747 2.6640158 10.8061109 -13.3077383 + 3 6.6979632 -1.7610792 -4.8840874 -0.1421855 2.0636115 -7.5025528 + 7 8 9 + 1 -1.1767431 -3.7087868 4.3975700 + 2 1.8771348 4.1023641 -5.4344638 + 3 5.8857608 -3.2706680 2.9132375 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1717195 -0.4005152 0.3480023 0.0381671 -0.1889067 0.6773978 + 2 1.1696549 -0.3048583 -0.8117762 -0.1234533 -0.1628931 0.1401058 + 3 -0.3238132 0.1512030 0.1843003 0.0036874 0.0291219 0.5111449 + 7 8 9 + 1 0.0559481 0.3013996 -0.6597735 + 2 -0.1094921 -0.3129795 0.5156917 + 3 -0.5021074 0.3099069 -0.3634439 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7375154 -2.5701467 -0.6059479 0.2205562 1.7377585 6.7767964 + 2 11.7247470 -2.1963408 -9.1818743 -1.3247206 -4.0642263 5.5466091 + 3 -3.3758705 1.0257692 2.2676433 -0.0317160 -0.3824005 3.4869411 + 7 8 9 + 1 0.5788913 2.0980001 -2.4983925 + 2 -1.0593670 -2.3785061 2.9336789 + 3 -3.4645277 1.9808632 -1.5067020 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7375154 -2.5701467 -0.6059479 0.2205562 1.7377585 6.7767964 + 2 11.7247470 -2.1963408 -9.1818743 -1.3247206 -4.0642263 5.5466091 + 3 -3.3758705 1.0257692 2.2676433 -0.0317160 -0.3824005 3.4869411 + 7 8 9 + 1 0.5788913 2.0980001 -2.4983925 + 2 -1.0593670 -2.3785061 2.9336789 + 3 -3.4645277 1.9808632 -1.5067020 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249214 0.0654455 -0.0509907 -0.0072130 0.0297602 -0.0788435 + 2 -0.1649056 0.0519541 0.1051428 0.0202531 -0.0116524 -0.0061330 + 3 0.0455939 -0.0254434 -0.0213271 0.0003254 -0.0193250 -0.0548695 + 7 8 9 + 1 -0.0089257 -0.0511108 0.0769566 + 2 0.0187805 0.0539468 -0.0673863 + 3 0.0868382 -0.0537935 0.0420008 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000505 0.0001841 -0.0001208 -0.0000351 -0.0000206 0.0000032 + 2 -0.0000619 0.0002706 -0.0002750 0.0000970 -0.0000733 0.0000355 + 3 0.0000497 -0.0000899 0.0000509 -0.0000095 0.0000165 0.0000175 + 7 8 9 + 1 0.0000197 0.0000208 -0.0000008 + 2 0.0000103 -0.0000118 0.0000087 + 3 -0.0000146 -0.0000235 0.0000030 + Max gradient component = 2.750E-04 + RMS gradient = 9.372E-05 + Gradient time: CPU 10.63 s wall 10.65 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2193530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3373546342 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.025425 + C ( 3) 1.190585 1.119280 + H ( 4) 2.153559 2.195343 1.371607 + C ( 5) 3.047221 3.574736 2.647430 1.386944 + O ( 6) 2.891215 4.029146 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992883 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103621 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766320 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4633430120 1.82E-05 + 2 -229.4630878990 3.61E-06 + 3 -229.4630878785 5.49E-06 + 4 -229.4630879758 4.49E-07 + 5 -229.4630879785 2.15E-07 + 6 -229.4630879797 1.43E-07 + 7 -229.4630879805 6.64E-08 + 8 -229.4630879809 4.54E-08 + 9 -229.4630879810 2.30E-08 + 10 -229.4630879811 9.97E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 66.61 s wall 69.07 s + SCF energy in the final basis set = -229.4630879811 + Total energy in the final basis set = -229.4630879811 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.718 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.668 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.339 4.387 4.877 4.928 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.370 + 5.445 5.489 5.515 5.712 5.775 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.114 1.134 1.150 1.182 1.205 1.251 + 1.277 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.525 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.940 4.998 5.010 + 5.075 5.093 5.138 5.151 5.215 5.259 5.298 5.344 + 5.362 5.453 5.496 5.530 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.886 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.295 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223928 0.070377 + 2 H 0.167204 0.099050 + 3 C -0.048070 0.330023 + 4 H 0.147807 -0.059498 + 5 C -0.416868 0.522013 + 6 O -0.283134 0.048277 + 7 H 0.184272 0.001544 + 8 H 0.182228 -0.010677 + 9 H 0.290488 -0.001110 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7590 Y 2.3050 Z 0.4081 + Tot 2.4608 + Quadrupole Moments (Debye-Ang) + XX -27.3885 XY 0.9729 YY -24.1199 + XZ -1.9332 YZ -1.0561 ZZ -24.8726 + Octopole Moments (Debye-Ang^2) + XXX 5.1141 XXY 9.7105 XYY 0.7081 + YYY -6.6805 XXZ -1.7233 XYZ 1.2234 + YYZ 0.3701 XZZ 0.5060 YZZ -0.8203 + ZZZ 0.9475 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.8953 XXXY 3.5820 XXYY -70.2010 + XYYY 2.0742 YYYY -97.1928 XXXZ -0.0758 + XXYZ -3.2324 XYYZ -0.2165 YYYZ -1.7862 + XXZZ -58.3817 XYZZ -0.8321 YYZZ -22.8979 + XZZZ 0.4597 YZZZ -0.2456 ZZZZ -36.6227 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6630593 -1.5421218 -1.7926089 -0.0361868 2.5553453 5.8836082 + 2 10.3765392 -1.3897746 -8.6709963 -1.2360490 -6.5674799 7.6271697 + 3 -3.0442791 0.6111600 2.4522981 0.1698761 -1.6909979 3.5593475 + 7 8 9 + 1 0.5508515 1.3605183 -1.3163465 + 2 -0.7270545 -1.4648452 2.0524906 + 3 -2.0059796 1.0336679 -1.0850931 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6630593 -1.5421218 -1.7926089 -0.0361868 2.5553453 5.8836082 + 2 10.3765392 -1.3897746 -8.6709963 -1.2360490 -6.5674799 7.6271697 + 3 -3.0442791 0.6111600 2.4522981 0.1698761 -1.6909979 3.5593475 + 7 8 9 + 1 0.5508515 1.3605183 -1.3163465 + 2 -0.7270545 -1.4648452 2.0524906 + 3 -2.0059796 1.0336679 -1.0850931 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5500400 4.4551608 2.0923570 -0.2166509 -4.1334294 -13.2591825 + 2 -23.1022305 3.8324970 18.5622821 2.6632269 10.8071302 -13.3079960 + 3 6.6970069 -1.7638619 -4.8804853 -0.1422638 2.0637428 -7.5025280 + 7 8 9 + 1 -1.1770431 -3.7087715 4.3975196 + 2 1.8770761 4.1023813 -5.4343672 + 3 5.8858462 -3.2706541 2.9131971 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1719935 -0.4016246 0.3493048 0.0382340 -0.1889238 0.6774131 + 2 1.1692244 -0.3040996 -0.8121260 -0.1233921 -0.1629539 0.1401370 + 3 -0.3236362 0.1514294 0.1838986 0.0037011 0.0291097 0.5111410 + 7 8 9 + 1 0.0559672 0.3014001 -0.6597773 + 2 -0.1094853 -0.3129813 0.5156767 + 3 -0.5021115 0.3099067 -0.3634389 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7399076 -2.5772518 -0.5976559 0.2217735 1.7372343 6.7770112 + 2 11.7213811 -2.1906590 -9.1842899 -1.3239440 -4.0651168 5.5468546 + 3 -3.3746697 1.0268582 2.2654712 -0.0316505 -0.3825105 3.4869260 + 7 8 9 + 1 0.5791702 2.0979839 -2.4983577 + 2 -1.0593060 -2.3785139 2.9335940 + 3 -3.4646097 1.9808501 -1.5066650 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7399076 -2.5772518 -0.5976559 0.2217735 1.7372343 6.7770112 + 2 11.7213811 -2.1906590 -9.1842899 -1.3239440 -4.0651168 5.5468546 + 3 -3.3746697 1.0268582 2.2654712 -0.0316505 -0.3825105 3.4869260 + 7 8 9 + 1 0.5791702 2.0979839 -2.4983577 + 2 -1.0593060 -2.3785139 2.9335940 + 3 -3.4646097 1.9808501 -1.5066650 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249726 0.0656294 -0.0512016 -0.0072395 0.0297706 -0.0788455 + 2 -0.1648129 0.0518117 0.1051976 0.0202386 -0.0116370 -0.0061395 + 3 0.0455582 -0.0254740 -0.0212627 0.0003243 -0.0193232 -0.0548690 + 7 8 9 + 1 -0.0089310 -0.0511107 0.0769557 + 2 0.0187792 0.0539469 -0.0673844 + 3 0.0868398 -0.0537933 0.0419999 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000521 -0.0002080 0.0001954 -0.0000697 -0.0000029 0.0000045 + 2 0.0001012 -0.0002246 0.0000676 0.0000804 -0.0000574 0.0000258 + 3 -0.0000198 0.0001117 -0.0000801 -0.0000128 0.0000209 0.0000175 + 7 8 9 + 1 0.0000147 0.0000201 -0.0000062 + 2 0.0000095 -0.0000123 0.0000098 + 3 -0.0000148 -0.0000226 0.0000001 + Max gradient component = 2.246E-04 + RMS gradient = 8.314E-05 + Gradient time: CPU 10.50 s wall 10.67 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4733490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3358808747 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.025996 + C ( 3) 1.190585 1.119588 + H ( 4) 2.153559 2.195281 1.371607 + C ( 5) 3.047221 3.574725 2.647430 1.386944 + O ( 6) 2.891215 4.029558 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992556 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103616 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766779 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630307258 6.59E-06 + 2 -229.4630880510 1.35E-06 + 3 -229.4630880673 1.90E-06 + 4 -229.4630880826 3.59E-07 + 5 -229.4630880914 2.09E-07 + 6 -229.4630880967 1.24E-07 + 7 -229.4630880985 6.85E-08 + 8 -229.4630880991 2.74E-08 + 9 -229.4630880993 1.26E-08 + 10 -229.4630880993 6.08E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 66.56 s wall 68.70 s + SCF energy in the final basis set = -229.4630880993 + Total energy in the final basis set = -229.4630880993 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.941 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.712 5.775 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.277 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.255 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.093 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.886 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.295 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223896 0.070346 + 2 H 0.167144 0.099135 + 3 C -0.048007 0.330008 + 4 H 0.147805 -0.059506 + 5 C -0.416895 0.521994 + 6 O -0.283107 0.048261 + 7 H 0.184265 0.001550 + 8 H 0.182223 -0.010678 + 9 H 0.290468 -0.001110 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7592 Y 2.3052 Z 0.4089 + Tot 2.4612 + Quadrupole Moments (Debye-Ang) + XX -27.3903 XY 0.9734 YY -24.1187 + XZ -1.9320 YZ -1.0557 ZZ -24.8734 + Octopole Moments (Debye-Ang^2) + XXX 5.1080 XXY 9.7092 XYY 0.7109 + YYY -6.6813 XXZ -1.7229 XYZ 1.2246 + YYZ 0.3699 XZZ 0.5048 YZZ -0.8223 + ZZZ 0.9464 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9256 XXXY 3.5728 XXYY -70.2000 + XYYY 2.0718 YYYY -97.2021 XXXZ -0.0759 + XXYZ -3.2307 XYYZ -0.2177 YYYZ -1.7879 + XXZZ -58.3860 XYZZ -0.8359 YYZZ -22.9001 + XZZZ 0.4568 YZZZ -0.2466 ZZZZ -36.6194 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6632128 -1.5411039 -1.7934409 -0.0361820 2.5553465 5.8835711 + 2 10.3763985 -1.3902612 -8.6704568 -1.2360220 -6.5674429 7.6271839 + 3 -3.0438631 0.6091170 2.4538129 0.1699017 -1.6909613 3.5593844 + 7 8 9 + 1 0.5508554 1.3605184 -1.3163519 + 2 -0.7270497 -1.4648412 2.0524912 + 3 -2.0059770 1.0336719 -1.0850865 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6632128 -1.5411039 -1.7934409 -0.0361820 2.5553465 5.8835711 + 2 10.3763985 -1.3902612 -8.6704568 -1.2360220 -6.5674429 7.6271839 + 3 -3.0438631 0.6091170 2.4538129 0.1699017 -1.6909613 3.5593844 + 7 8 9 + 1 0.5508554 1.3605184 -1.3163519 + 2 -0.7270497 -1.4648412 2.0524912 + 3 -2.0059770 1.0336719 -1.0850865 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5488822 4.4518201 2.0962996 -0.2160789 -4.1338236 -13.2589211 + 2 -23.1036038 3.8367706 18.5595876 2.6637169 10.8064549 -13.3079545 + 3 6.6968092 -1.7582603 -4.8857126 -0.1416921 2.0631286 -7.5026713 + 7 8 9 + 1 -1.1767020 -3.7089179 4.3974416 + 2 1.8771700 4.1023873 -5.4345290 + 3 5.8857402 -3.2706251 2.9132834 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718712 -0.4013271 0.3489240 0.0381993 -0.1889007 0.6773916 + 2 1.1693730 -0.3045834 -0.8117872 -0.1234309 -0.1629160 0.1401261 + 3 -0.3236972 0.1508980 0.1845056 0.0036509 0.0291381 0.5111512 + 7 8 9 + 1 0.0559414 0.3014106 -0.6597680 + 2 -0.1094938 -0.3129791 0.5156913 + 3 -0.5021013 0.3099020 -0.3634474 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387367 -2.5750812 -0.6005149 0.2212342 1.7376063 6.7768018 + 2 11.7227293 -2.1938990 -9.1825270 -1.3244171 -4.0645150 5.5468093 + 3 -3.3748058 1.0236979 2.2686776 -0.0321858 -0.3819664 3.4870248 + 7 8 9 + 1 0.5788500 2.0981214 -2.4982810 + 2 -1.0593969 -2.3785267 2.9337431 + 3 -3.4645148 1.9808212 -1.5067487 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387367 -2.5750812 -0.6005149 0.2212342 1.7376063 6.7768018 + 2 11.7227293 -2.1938990 -9.1825270 -1.3244171 -4.0645150 5.5468093 + 3 -3.3748058 1.0236979 2.2686776 -0.0321858 -0.3819664 3.4870248 + 7 8 9 + 1 0.5788500 2.0981214 -2.4982810 + 2 -1.0593969 -2.3785267 2.9337431 + 3 -3.4645148 1.9808212 -1.5067487 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249485 0.0655748 -0.0511336 -0.0072276 0.0297638 -0.0788422 + 2 -0.1648464 0.0518952 0.1051475 0.0202477 -0.0116473 -0.0061376 + 3 0.0455700 -0.0253863 -0.0213638 0.0003350 -0.0193311 -0.0548707 + 7 8 9 + 1 -0.0089250 -0.0511132 0.0769544 + 2 0.0187810 0.0539471 -0.0673872 + 3 0.0868379 -0.0537926 0.0420016 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000101 -0.0001172 0.0001343 -0.0000550 -0.0000077 0.0000013 + 2 0.0000506 -0.0000778 -0.0000357 0.0000946 -0.0000663 0.0000272 + 3 0.0000131 0.0000663 -0.0000804 0.0000097 0.0000080 0.0000183 + 7 8 9 + 1 0.0000199 0.0000193 -0.0000049 + 2 0.0000107 -0.0000127 0.0000094 + 3 -0.0000150 -0.0000227 0.0000025 + Max gradient component = 1.343E-04 + RMS gradient = 5.177E-05 + Gradient time: CPU 10.64 s wall 10.67 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4753490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3335742401 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026631 + C ( 3) 1.190585 1.120161 + H ( 4) 2.153559 2.195634 1.371607 + C ( 5) 3.047221 3.575077 2.647430 1.386944 + O ( 6) 2.891215 4.029685 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.993408 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103611 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.767139 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4629481273 1.03E-05 + 2 -229.4630880267 1.90E-06 + 3 -229.4630880745 2.22E-06 + 4 -229.4630881012 6.57E-07 + 5 -229.4630881185 3.95E-07 + 6 -229.4630881302 2.55E-07 + 7 -229.4630881367 1.19E-07 + 8 -229.4630881389 6.05E-08 + 9 -229.4630881393 2.60E-08 + 10 -229.4630881393 1.07E-08 + 11 -229.4630881394 4.35E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 71.96 s wall 73.70 s + SCF energy in the final basis set = -229.4630881394 + Total energy in the final basis set = -229.4630881394 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.762 3.783 3.807 3.880 + 3.963 4.004 4.030 4.075 4.085 4.095 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.774 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.292 7.426 7.503 7.557 24.135 24.289 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.704 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.895 3.952 4.000 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.694 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223881 0.070277 + 2 H 0.166935 0.099326 + 3 C -0.047797 0.329900 + 4 H 0.147827 -0.059493 + 5 C -0.416931 0.521980 + 6 O -0.283155 0.048253 + 7 H 0.184281 0.001537 + 8 H 0.182232 -0.010673 + 9 H 0.290488 -0.001107 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7585 Y 2.3045 Z 0.4079 + Tot 2.4602 + Quadrupole Moments (Debye-Ang) + XX -27.3925 XY 0.9718 YY -24.1199 + XZ -1.9331 YZ -1.0570 ZZ -24.8732 + Octopole Moments (Debye-Ang^2) + XXX 5.0989 XXY 9.7055 XYY 0.7079 + YYY -6.6849 XXZ -1.7210 XYZ 1.2219 + YYZ 0.3700 XZZ 0.5043 YZZ -0.8219 + ZZZ 0.9511 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9550 XXXY 3.5596 XXYY -70.2075 + XYYY 2.0642 YYYY -97.2093 XXXZ -0.0639 + XXYZ -3.2333 XYYZ -0.2164 YYYZ -1.7834 + XXZZ -58.3877 XYZZ -0.8359 YYZZ -22.9017 + XZZZ 0.4686 YZZZ -0.2402 ZZZZ -36.6304 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6633831 -1.5392973 -1.7949864 -0.0362094 2.5553089 5.8835596 + 2 10.3759432 -1.3885617 -8.6716804 -1.2360252 -6.5674493 7.6271776 + 3 -3.0442390 0.6114996 2.4520101 0.1698537 -1.6910280 3.5593168 + 7 8 9 + 1 0.5508453 1.3605184 -1.3163561 + 2 -0.7270508 -1.4648412 2.0524876 + 3 -2.0059810 1.0336638 -1.0850960 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6633831 -1.5392973 -1.7949864 -0.0362094 2.5553089 5.8835596 + 2 10.3759432 -1.3885617 -8.6716804 -1.2360252 -6.5674493 7.6271776 + 3 -3.0442390 0.6114996 2.4520101 0.1698537 -1.6910280 3.5593168 + 7 8 9 + 1 0.5508453 1.3605184 -1.3163561 + 2 -0.7270508 -1.4648412 2.0524876 + 3 -2.0059810 1.0336638 -1.0850960 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5489576 4.4470194 2.1006851 -0.2159008 -4.1335551 -13.2591305 + 2 -23.1039899 3.8343046 18.5620579 2.6635250 10.8067821 -13.3077767 + 3 6.6981641 -1.7666729 -4.8788725 -0.1427586 2.0642285 -7.5024090 + 7 8 9 + 1 -1.1770835 -3.7086403 4.3976482 + 2 1.8770407 4.1023585 -5.4343023 + 3 5.8858664 -3.2706973 2.9131512 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718419 -0.4008125 0.3483838 0.0382006 -0.1889292 0.6774193 + 2 1.1695066 -0.3043765 -0.8121134 -0.1234144 -0.1629307 0.1401166 + 3 -0.3237526 0.1517337 0.1836943 0.0037377 0.0290933 0.5111347 + 7 8 9 + 1 0.0559737 0.3013891 -0.6597828 + 2 -0.1094836 -0.3129817 0.5156772 + 3 -0.5021176 0.3099117 -0.3634354 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7386865 -2.5723153 -0.6030846 0.2210849 1.7373926 6.7770049 + 2 11.7234010 -2.1931130 -9.1836288 -1.3242467 -4.0648243 5.5466515 + 3 -3.3757377 1.0289254 2.2644458 -0.0311796 -0.3829473 3.4868419 + 7 8 9 + 1 0.5792108 2.0978626 -2.4984693 + 2 -1.0592759 -2.3784937 2.9335301 + 3 -3.4646224 1.9808924 -1.5066184 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7386865 -2.5723153 -0.6030846 0.2210849 1.7373926 6.7770049 + 2 11.7234010 -2.1931130 -9.1836288 -1.3242467 -4.0648243 5.5466515 + 3 -3.3757377 1.0289254 2.2644458 -0.0311796 -0.3829473 3.4868419 + 7 8 9 + 1 0.5792108 2.0978626 -2.4984693 + 2 -1.0592759 -2.3784937 2.9335301 + 3 -3.4646224 1.9808924 -1.5066184 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249455 0.0655000 -0.0510588 -0.0072246 0.0297668 -0.0788469 + 2 -0.1648723 0.0518709 0.1051927 0.0202439 -0.0116423 -0.0061348 + 3 0.0455822 -0.0255310 -0.0212261 0.0003147 -0.0193170 -0.0548678 + 7 8 9 + 1 -0.0089318 -0.0511082 0.0769579 + 2 0.0187787 0.0539467 -0.0673836 + 3 0.0868400 -0.0537941 0.0419991 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000085 0.0000943 -0.0000608 -0.0000494 -0.0000160 0.0000064 + 2 -0.0000114 0.0001243 -0.0001720 0.0000827 -0.0000645 0.0000343 + 3 0.0000169 -0.0000451 0.0000516 -0.0000321 0.0000294 0.0000166 + 7 8 9 + 1 0.0000145 0.0000216 -0.0000022 + 2 0.0000090 -0.0000114 0.0000090 + 3 -0.0000145 -0.0000235 0.0000006 + Max gradient component = 1.720E-04 + RMS gradient = 5.497E-05 + Gradient time: CPU 10.60 s wall 10.66 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3476303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3313347945 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190444 1.119123 + H ( 4) 2.153559 2.195457 1.372559 + C ( 5) 3.047221 3.574901 2.648423 1.386944 + O ( 6) 2.891215 4.029621 2.971974 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.089638 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.352942 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.658468 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4632109256 2.89E-05 + 2 -229.4630874393 3.54E-06 + 3 -229.4630875366 1.65E-06 + 4 -229.4630875570 7.91E-07 + 5 -229.4630875636 3.05E-07 + 6 -229.4630875674 2.44E-07 + 7 -229.4630875686 1.20E-07 + 8 -229.4630875694 5.93E-08 + 9 -229.4630875696 3.28E-08 + 10 -229.4630875696 1.76E-08 + 11 -229.4630875696 8.94E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 72.09 s wall 73.71 s + SCF energy in the final basis set = -229.4630875696 + Total energy in the final basis set = -229.4630875696 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.941 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.449 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.015 + 2.084 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.208 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.492 3.522 + 3.549 3.624 3.668 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.339 4.387 4.877 4.928 4.980 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.713 5.775 5.899 6.193 6.375 + 6.495 6.757 6.824 6.891 6.975 7.081 7.099 7.124 + 7.159 7.292 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.388 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.525 2.705 2.739 2.785 2.865 2.886 2.909 2.986 + 3.024 3.027 3.096 3.127 3.148 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.653 3.695 3.739 3.798 3.799 3.817 + 3.896 3.951 4.002 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.914 4.939 4.998 5.011 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.696 5.776 5.892 6.187 + 6.384 6.495 6.759 6.821 6.886 6.975 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.295 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223698 0.070599 + 2 H 0.167246 0.099100 + 3 C -0.047801 0.330934 + 4 H 0.147476 -0.059944 + 5 C -0.416941 0.521339 + 6 O -0.283195 0.048202 + 7 H 0.184244 0.001546 + 8 H 0.182199 -0.010665 + 9 H 0.290469 -0.001111 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7652 Y 2.3046 Z 0.4079 + Tot 2.4623 + Quadrupole Moments (Debye-Ang) + XX -27.3824 XY 0.9766 YY -24.1187 + XZ -1.9337 YZ -1.0577 ZZ -24.8727 + Octopole Moments (Debye-Ang^2) + XXX 5.1186 XXY 9.7176 XYY 0.7162 + YYY -6.6806 XXZ -1.7249 XYZ 1.2213 + YYZ 0.3683 XZZ 0.5057 YZZ -0.8217 + ZZZ 0.9466 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9718 XXXY 3.5833 XXYY -70.2019 + XYYY 2.0776 YYYY -97.1990 XXXZ -0.0730 + XXYZ -3.2365 XYYZ -0.2202 YYYZ -1.7904 + XXZZ -58.3928 XYZZ -0.8336 YYZZ -22.8995 + XZZZ 0.4617 YZZZ -0.2470 ZZZZ -36.6238 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6558048 -1.5410296 -1.7977261 -0.0373128 2.5542650 5.8828130 + 2 10.3793728 -1.3910169 -8.6725984 -1.2354607 -6.5673993 7.6265949 + 3 -3.0449602 0.6110833 2.4527166 0.1699672 -1.6908071 3.5593207 + 7 8 9 + 1 0.5507718 1.3604363 -1.3164128 + 2 -0.7270368 -1.4648142 2.0523587 + 3 -2.0059110 1.0336550 -1.0850645 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6558048 -1.5410296 -1.7977261 -0.0373128 2.5542650 5.8828130 + 2 10.3793728 -1.3910169 -8.6725984 -1.2354607 -6.5673993 7.6265949 + 3 -3.0449602 0.6110833 2.4527166 0.1699672 -1.6908071 3.5593207 + 7 8 9 + 1 0.5507718 1.3604363 -1.3164128 + 2 -0.7270368 -1.4648142 2.0523587 + 3 -2.0059110 1.0336550 -1.0850645 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5276066 4.4479894 2.1132207 -0.2079616 -4.1374137 -13.2568373 + 2 -23.1098058 3.8407991 18.5629704 2.6607251 10.8051440 -13.3049462 + 3 6.7000984 -1.7644016 -4.8824711 -0.1433154 2.0647425 -7.5026324 + 7 8 9 + 1 -1.1761235 -3.7084236 4.3979430 + 2 1.8770759 4.1023366 -5.4342992 + 3 5.8853358 -3.2706742 2.9133180 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1705707 -0.4011020 0.3479470 0.0373353 -0.1884382 0.6773381 + 2 1.1697987 -0.3050751 -0.8119457 -0.1231954 -0.1627818 0.1399800 + 3 -0.3238983 0.1515664 0.1839867 0.0038124 0.0289960 0.5111635 + 7 8 9 + 1 0.0559072 0.3013791 -0.6597957 + 2 -0.1094880 -0.3129797 0.5156871 + 3 -0.5020802 0.3099076 -0.3634540 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7261316 -2.5717410 -0.6118787 0.2150911 1.7416734 6.7755400 + 2 11.7257239 -2.1968243 -9.1836625 -1.3221920 -4.0634254 5.5445584 + 3 -3.3768613 1.0273552 2.2669623 -0.0308068 -0.3835770 3.4870377 + 7 8 9 + 1 0.5783959 2.0977429 -2.4986920 + 2 -1.0593190 -2.3784984 2.9336394 + 3 -3.4641920 1.9808766 -1.5067947 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7261316 -2.5717410 -0.6118787 0.2150911 1.7416734 6.7755400 + 2 11.7257239 -2.1968243 -9.1836625 -1.3221920 -4.0634254 5.5445584 + 3 -3.3768613 1.0273552 2.2669623 -0.0308068 -0.3835770 3.4870377 + 7 8 9 + 1 0.5783959 2.0977429 -2.4986920 + 2 -1.0593190 -2.3784984 2.9336394 + 3 -3.4641920 1.9808766 -1.5067947 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0247375 0.0655085 -0.0509628 -0.0070513 0.0296565 -0.0788309 + 2 -0.1649181 0.0519821 0.1051777 0.0201959 -0.0116796 -0.0060985 + 3 0.0456098 -0.0254944 -0.0212874 0.0003008 -0.0192988 -0.0548718 + 7 8 9 + 1 -0.0089150 -0.0511063 0.0769638 + 2 0.0187802 0.0539478 -0.0673874 + 3 0.0868327 -0.0537946 0.0420038 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001630 -0.0003749 0.0006002 0.0001008 -0.0002569 0.0000229 + 2 0.0001714 -0.0001351 -0.0000586 0.0000728 -0.0001421 0.0000886 + 3 -0.0000116 0.0001088 -0.0000930 -0.0000419 0.0000556 0.0000178 + 7 8 9 + 1 0.0000364 0.0000284 0.0000062 + 2 0.0000122 -0.0000079 -0.0000014 + 3 -0.0000146 -0.0000297 0.0000086 + Max gradient component = 6.002E-04 + RMS gradient = 1.630E-04 + Gradient time: CPU 10.55 s wall 10.67 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3456303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3381159444 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190726 1.120625 + H ( 4) 2.153559 2.195457 1.370656 + C ( 5) 3.047221 3.574901 2.646437 1.386944 + O ( 6) 2.891215 4.029621 2.970160 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.087858 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.350995 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.656982 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4629802403 5.50E-05 + 2 -229.4630872900 6.47E-06 + 3 -229.4630875937 3.63E-06 + 4 -229.4630876608 2.35E-06 + 5 -229.4630876892 6.82E-07 + 6 -229.4630877023 4.31E-07 + 7 -229.4630877068 2.17E-07 + 8 -229.4630877083 7.52E-08 + 9 -229.4630877086 3.95E-08 + 10 -229.4630877086 1.81E-08 + 11 -229.4630877086 1.06E-08 + 12 -229.4630877086 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 78.14 s wall 80.53 s + SCF energy in the final basis set = -229.4630877086 + Total energy in the final basis set = -229.4630877086 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.712 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.359 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.427 1.448 1.465 1.489 + 1.554 1.605 1.622 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.622 3.669 3.730 3.762 3.783 3.807 3.880 + 3.963 4.004 4.030 4.075 4.085 4.095 4.192 4.225 + 4.251 4.338 4.387 4.878 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.488 5.515 5.710 5.774 5.898 6.192 6.373 + 6.495 6.757 6.824 6.890 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.289 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.544 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.122 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.114 1.134 1.150 1.182 1.205 1.252 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.887 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.237 + 3.255 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.592 3.652 3.696 3.739 3.798 3.799 3.817 + 3.895 3.952 4.000 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.916 4.938 4.998 5.010 + 5.075 5.093 5.138 5.151 5.215 5.259 5.298 5.344 + 5.361 5.453 5.496 5.529 5.693 5.776 5.892 6.186 + 6.382 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.496 7.548 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.224079 0.070022 + 2 H 0.166832 0.099360 + 3 C -0.048004 0.328976 + 4 H 0.148156 -0.059053 + 5 C -0.416884 0.522635 + 6 O -0.283068 0.048311 + 7 H 0.184303 0.001541 + 8 H 0.182256 -0.010686 + 9 H 0.290488 -0.001106 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7525 Y 2.3051 Z 0.4089 + Tot 2.4590 + Quadrupole Moments (Debye-Ang) + XX -27.4004 XY 0.9686 YY -24.1198 + XZ -1.9314 YZ -1.0550 ZZ -24.8740 + Octopole Moments (Debye-Ang^2) + XXX 5.0883 XXY 9.6972 XYY 0.7027 + YYY -6.6857 XXZ -1.7190 XYZ 1.2252 + YYZ 0.3716 XZZ 0.5034 YZZ -0.8224 + ZZZ 0.9509 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9087 XXXY 3.5491 XXYY -70.2057 + XYYY 2.0584 YYYY -97.2124 XXXZ -0.0668 + XXYZ -3.2275 XYYZ -0.2138 YYYZ -1.7809 + XXZZ -58.3809 XYZZ -0.8382 YYZZ -22.9023 + XZZZ 0.4637 YZZZ -0.2397 ZZZZ -36.6260 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6707828 -1.5393726 -1.7907123 -0.0350765 2.5563916 5.8843183 + 2 10.3729519 -1.3878107 -8.6695160 -1.2365880 -6.5674930 7.6277674 + 3 -3.0431374 0.6095378 2.4530981 0.1697880 -1.6911826 3.5593805 + 7 8 9 + 1 0.5509288 1.3606006 -1.3162952 + 2 -0.7270636 -1.4648682 2.0526203 + 3 -2.0060471 1.0336808 -1.0851181 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6707828 -1.5393726 -1.7907123 -0.0350765 2.5563916 5.8843183 + 2 10.3729519 -1.3878107 -8.6695160 -1.2365880 -6.5674930 7.6277674 + 3 -3.0431374 0.6095378 2.4530981 0.1697880 -1.6911826 3.5593805 + 7 8 9 + 1 0.5509288 1.3606006 -1.3162952 + 2 -0.7270636 -1.4648682 2.0526203 + 3 -2.0060471 1.0336808 -1.0851181 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5702254 4.4508472 2.0837757 -0.2240205 -4.1299580 -13.2612164 + 2 -23.0977556 3.8302845 18.5586311 2.6665184 10.8080987 -13.3107885 + 3 6.6948699 -1.7605295 -4.8821136 -0.1411351 2.0626145 -7.5024462 + 7 8 9 + 1 -1.1776652 -3.7091352 4.3971469 + 2 1.8771340 4.1024088 -5.4345314 + 3 5.8862727 -3.2706482 2.9131155 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1731417 -0.4010370 0.3493593 0.0390652 -0.1893927 0.6774729 + 2 1.1690791 -0.3038859 -0.8119516 -0.1236499 -0.1630655 0.1402629 + 3 -0.3235514 0.1510655 0.1842133 0.0035761 0.0292357 0.5111222 + 7 8 9 + 1 0.0560083 0.3014207 -0.6597550 + 2 -0.1094893 -0.3129811 0.5156813 + 3 -0.5021389 0.3099061 -0.3634286 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7512922 -2.5756529 -0.5917205 0.2272282 1.7333182 6.7782683 + 2 11.7203920 -2.1901916 -9.1824726 -1.3264719 -4.0659190 5.5489050 + 3 -3.3736815 1.0252626 2.2661676 -0.0325585 -0.3813365 3.4868273 + 7 8 9 + 1 0.5796678 2.0982415 -2.4980585 + 2 -1.0593531 -2.3785217 2.9336329 + 3 -3.4649468 1.9808369 -1.5065713 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7512922 -2.5756529 -0.5917205 0.2272282 1.7333182 6.7782683 + 2 11.7203920 -2.1901916 -9.1824726 -1.3264719 -4.0659190 5.5489050 + 3 -3.3736815 1.0252626 2.2661676 -0.0325585 -0.3813365 3.4868273 + 7 8 9 + 1 0.5796678 2.0982415 -2.4980585 + 2 -1.0593531 -2.3785217 2.9336329 + 3 -3.4649468 1.9808369 -1.5065713 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0251564 0.0655665 -0.0512296 -0.0074011 0.0298743 -0.0788581 + 2 -0.1648002 0.0517842 0.1051619 0.0202957 -0.0116098 -0.0061740 + 3 0.0455424 -0.0254229 -0.0213025 0.0003489 -0.0193493 -0.0548667 + 7 8 9 + 1 -0.0089418 -0.0511152 0.0769486 + 2 0.0187795 0.0539460 -0.0673833 + 3 0.0868453 -0.0537921 0.0419969 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001652 0.0003511 -0.0005273 -0.0002046 0.0002335 -0.0000151 + 2 -0.0001328 0.0001805 -0.0001473 0.0001043 0.0000114 -0.0000272 + 3 0.0000421 -0.0000865 0.0000629 0.0000194 -0.0000182 0.0000171 + 7 8 9 + 1 -0.0000020 0.0000125 -0.0000133 + 2 0.0000075 -0.0000162 0.0000198 + 3 -0.0000148 -0.0000165 -0.0000055 + Max gradient component = 5.273E-04 + RMS gradient = 1.521E-04 + Gradient time: CPU 10.70 s wall 10.72 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5553841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3183544990 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.191537 1.119280 + H ( 4) 2.153559 2.195457 1.371304 + C ( 5) 3.047221 3.574901 2.647401 1.386944 + O ( 6) 2.891215 4.029621 2.971487 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088660 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351761 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.658380 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4633262216 4.98E-05 + 2 -229.4630865268 7.18E-06 + 3 -229.4630865302 9.21E-06 + 4 -229.4630867914 1.50E-06 + 5 -229.4630868019 3.70E-07 + 6 -229.4630868048 1.76E-07 + 7 -229.4630868061 9.69E-08 + 8 -229.4630868067 6.92E-08 + 9 -229.4630868074 3.45E-08 + 10 -229.4630868075 1.75E-08 + 11 -229.4630868075 6.20E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 71.50 s wall 73.91 s + SCF energy in the final basis set = -229.4630868075 + Total energy in the final basis set = -229.4630868075 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.208 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.560 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.359 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.081 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.015 + 2.084 2.211 2.238 2.284 2.407 2.438 2.451 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.520 + 3.549 3.623 3.668 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.074 4.085 4.095 4.192 4.225 + 4.251 4.339 4.387 4.878 4.928 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.348 5.369 + 5.445 5.488 5.515 5.710 5.774 5.898 6.189 6.371 + 6.495 6.757 6.824 6.889 6.974 7.082 7.099 7.124 + 7.159 7.293 7.426 7.502 7.557 24.135 24.289 49.753 + 49.864 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.544 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.571 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.388 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.650 1.721 1.829 1.945 1.978 + 2.022 2.088 2.207 2.248 2.285 2.417 2.444 2.461 + 2.525 2.705 2.739 2.785 2.865 2.886 2.909 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.237 + 3.255 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.529 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.096 4.192 + 4.254 4.262 4.355 4.404 4.916 4.940 4.998 5.010 + 5.075 5.093 5.138 5.151 5.215 5.259 5.298 5.343 + 5.361 5.453 5.496 5.529 5.693 5.776 5.892 6.183 + 6.380 6.495 6.759 6.821 6.884 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.495 7.548 24.141 24.293 + 49.756 49.869 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.224606 0.070033 + 2 H 0.167343 0.098734 + 3 C -0.047955 0.329966 + 4 H 0.147957 -0.059264 + 5 C -0.416776 0.522350 + 6 O -0.283083 0.048425 + 7 H 0.184305 0.001549 + 8 H 0.182261 -0.010681 + 9 H 0.290553 -0.001112 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7545 Y 2.3093 Z 0.4074 + Tot 2.4634 + Quadrupole Moments (Debye-Ang) + XX -27.3895 XY 0.9797 YY -24.1158 + XZ -1.9356 YZ -1.0574 ZZ -24.8740 + Octopole Moments (Debye-Ang^2) + XXX 5.0955 XXY 9.7225 XYY 0.7100 + YYY -6.6895 XXZ -1.7267 XYZ 1.2196 + YYZ 0.3684 XZZ 0.5002 YZZ -0.8232 + ZZZ 0.9466 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.8964 XXXY 3.5951 XXYY -70.1882 + XYYY 2.0652 YYYY -97.2243 XXXZ -0.0913 + XXYZ -3.2380 XYYZ -0.2213 YYYZ -1.7862 + XXZZ -58.3830 XYZZ -0.8376 YYZZ -22.9032 + XZZZ 0.4539 YZZZ -0.2428 ZZZZ -36.6239 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6600925 -1.5418054 -1.7957475 -0.0356324 2.5553743 5.8829791 + 2 10.3624787 -1.3894838 -8.6586274 -1.2355514 -6.5669042 7.6274214 + 3 -3.0379084 0.6109219 2.4461835 0.1698492 -1.6910001 3.5593368 + 7 8 9 + 1 0.5508637 1.3605454 -1.3164847 + 2 -0.7269945 -1.4648023 2.0524636 + 3 -2.0059857 1.0336706 -1.0850676 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6600925 -1.5418054 -1.7957475 -0.0356324 2.5553743 5.8829791 + 2 10.3624787 -1.3894838 -8.6586274 -1.2355514 -6.5669042 7.6274214 + 3 -3.0379084 0.6109219 2.4461835 0.1698492 -1.6910001 3.5593368 + 7 8 9 + 1 0.5508637 1.3605454 -1.3164847 + 2 -0.7269945 -1.4648023 2.0524636 + 3 -2.0059857 1.0336706 -1.0850676 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5456659 4.4559611 2.0993824 -0.2221343 -4.1315696 -13.2577930 + 2 -23.0863896 3.8344728 18.5478238 2.6607050 10.8090311 -13.3104462 + 3 6.6876288 -1.7645300 -4.8712110 -0.1415651 2.0641729 -7.5033517 + 7 8 9 + 1 -1.1777907 -3.7089639 4.3972422 + 2 1.8768024 4.1022666 -5.4342660 + 3 5.8861046 -3.2705493 2.9133008 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718105 -0.4017651 0.3488341 0.0387518 -0.1891261 0.6773960 + 2 1.1688597 -0.3044058 -0.8115817 -0.1232105 -0.1631764 0.1403086 + 3 -0.3232839 0.1515580 0.1834687 0.0036434 0.0290849 0.5112236 + 7 8 9 + 1 0.0560257 0.3014273 -0.6597331 + 2 -0.1094749 -0.3129950 0.5156760 + 3 -0.5021513 0.3099139 -0.3634575 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7384990 -2.5782297 -0.6012761 0.2261638 1.7356130 6.7762654 + 2 11.7183980 -2.1925965 -9.1812008 -1.3221090 -4.0673415 5.5488626 + 3 -3.3715351 1.0276266 2.2622771 -0.0322666 -0.3829201 3.4876912 + 7 8 9 + 1 0.5798413 2.0981185 -2.4979973 + 2 -1.0591029 -2.3784314 2.9335215 + 3 -3.4648277 1.9807389 -1.5067842 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7384990 -2.5782297 -0.6012761 0.2261638 1.7356130 6.7762654 + 2 11.7183980 -2.1925965 -9.1812008 -1.3221090 -4.0673415 5.5488626 + 3 -3.3715351 1.0276266 2.2622771 -0.0322666 -0.3829201 3.4876912 + 7 8 9 + 1 0.5798413 2.0981185 -2.4979973 + 2 -1.0591029 -2.3784314 2.9335215 + 3 -3.4648277 1.9807389 -1.5067842 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249514 0.0656603 -0.0511104 -0.0073592 0.0298130 -0.0788417 + 2 -0.1647802 0.0518648 0.1051319 0.0202027 -0.0115787 -0.0061786 + 3 0.0455170 -0.0254974 -0.0212129 0.0003394 -0.0193172 -0.0548860 + 7 8 9 + 1 -0.0089458 -0.0511143 0.0769467 + 2 0.0187761 0.0539462 -0.0673842 + 3 0.0868454 -0.0537912 0.0420029 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002153 -0.0001788 0.0000825 -0.0002103 0.0001046 0.0000059 + 2 -0.0014334 -0.0001484 0.0015457 0.0000368 0.0000303 -0.0000322 + 3 0.0004184 0.0000791 -0.0004945 0.0000004 0.0000204 0.0000138 + 7 8 9 + 1 -0.0000057 0.0000130 -0.0000263 + 2 0.0000062 -0.0000159 0.0000108 + 3 -0.0000148 -0.0000172 -0.0000055 + Max gradient component = 1.546E-03 + RMS gradient = 4.320E-04 + Gradient time: CPU 10.61 s wall 10.73 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5533841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3511264069 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.189633 1.120469 + H ( 4) 2.153559 2.195457 1.371911 + C ( 5) 3.047221 3.574901 2.647459 1.386944 + O ( 6) 2.891215 4.029621 2.970647 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088836 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.352176 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657070 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4627243291 9.11E-05 + 2 -229.4630853324 1.50E-05 + 3 -229.4630850320 2.04E-05 + 4 -229.4630863411 2.57E-06 + 5 -229.4630863819 8.81E-07 + 6 -229.4630863977 4.65E-07 + 7 -229.4630864063 2.82E-07 + 8 -229.4630864090 1.26E-07 + 9 -229.4630864101 5.58E-08 + 10 -229.4630864102 3.40E-08 + 11 -229.4630864104 1.73E-08 + 12 -229.4630864105 5.80E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 77.16 s wall 79.69 s + SCF energy in the final basis set = -229.4630864105 + Total energy in the final basis set = -229.4630864105 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.210 -1.159 -0.781 -0.712 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.381 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.809 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.945 1.974 2.016 + 2.084 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.208 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.523 + 3.550 3.623 3.669 3.730 3.762 3.783 3.807 3.880 + 3.963 4.004 4.030 4.077 4.086 4.096 4.192 4.225 + 4.251 4.338 4.387 4.877 4.926 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.350 5.370 + 5.445 5.489 5.515 5.712 5.775 5.899 6.196 6.377 + 6.495 6.757 6.824 6.892 6.975 7.081 7.099 7.124 + 7.159 7.292 7.426 7.504 7.557 24.135 24.290 49.753 + 49.867 + + Beta MOs + -- Occupied -- +-19.609 -19.580 -10.601 -10.543 -1.202 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.550 -0.526 -0.504 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.796 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.085 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.462 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.095 3.127 3.148 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.531 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.895 3.952 4.000 4.036 4.074 4.085 4.098 4.192 + 4.254 4.262 4.354 4.403 4.914 4.938 4.998 5.011 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.345 + 5.362 5.453 5.496 5.530 5.696 5.776 5.892 6.190 + 6.386 6.495 6.759 6.821 6.887 6.975 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.295 + 49.756 49.872 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223171 0.070587 + 2 H 0.166735 0.099729 + 3 C -0.047849 0.329943 + 4 H 0.147676 -0.059734 + 5 C -0.417051 0.521621 + 6 O -0.283179 0.048090 + 7 H 0.184242 0.001539 + 8 H 0.182194 -0.010670 + 9 H 0.290403 -0.001105 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7632 Y 2.3003 Z 0.4094 + Tot 2.4580 + Quadrupole Moments (Debye-Ang) + XX -27.3934 XY 0.9655 YY -24.1227 + XZ -1.9295 YZ -1.0553 ZZ -24.8727 + Octopole Moments (Debye-Ang^2) + XXX 5.1113 XXY 9.6921 XYY 0.7089 + YYY -6.6767 XXZ -1.7172 XYZ 1.2269 + YYZ 0.3715 XZZ 0.5089 YZZ -0.8209 + ZZZ 0.9509 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9844 XXXY 3.5372 XXYY -70.2195 + XYYY 2.0707 YYYY -97.1873 XXXZ -0.0485 + XXYZ -3.2260 XYYZ -0.2127 YYYZ -1.7851 + XXZZ -58.3907 XYZZ -0.8342 YYZZ -22.8986 + XZZZ 0.4715 YZZZ -0.2439 ZZZZ -36.6259 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6665133 -1.5385992 -1.7926651 -0.0367597 2.5552805 5.8841516 + 2 10.3898926 -1.3893380 -8.6835410 -1.2364946 -6.5679880 7.6269397 + 3 -3.0502132 0.6096982 2.4596555 0.1699062 -1.6909892 3.5593645 + 7 8 9 + 1 0.5508369 1.3604914 -1.3162232 + 2 -0.7271059 -1.4648800 2.0525153 + 3 -2.0059723 1.0336651 -1.0851149 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6665133 -1.5385992 -1.7926651 -0.0367597 2.5552805 5.8841516 + 2 10.3898926 -1.3893380 -8.6835410 -1.2364946 -6.5679880 7.6269397 + 3 -3.0502132 0.6096982 2.4596555 0.1699062 -1.6909892 3.5593645 + 7 8 9 + 1 0.5508369 1.3604914 -1.3162232 + 2 -0.7271059 -1.4648800 2.0525153 + 3 -2.0059723 1.0336651 -1.0851149 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5521741 4.4428771 2.0976045 -0.2098418 -4.1358150 -13.2602595 + 2 -23.1211985 3.8365895 18.5738356 2.6665296 10.8042066 -13.3052858 + 3 6.7073569 -1.7604114 -4.8933756 -0.1428874 2.0631829 -7.5017278 + 7 8 9 + 1 -1.1759946 -3.7085938 4.3978490 + 2 1.8774086 4.1024788 -5.4345645 + 3 5.8855024 -3.2707731 2.9131331 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1719013 -0.4003739 0.3484716 0.0376480 -0.1887033 0.6774150 + 2 1.1700145 -0.3045524 -0.8123158 -0.1236342 -0.1626705 0.1399342 + 3 -0.3241647 0.1510744 0.1847293 0.0037453 0.0291465 0.5110623 + 7 8 9 + 1 0.0558895 0.3013724 -0.6598179 + 2 -0.1095025 -0.3129658 0.5156925 + 3 -0.5020677 0.3098998 -0.3634252 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7389175 -2.5691638 -0.6023354 0.2161526 1.7393920 6.7775421 + 2 11.7277112 -2.1944058 -9.1849489 -1.3265493 -4.0619984 5.5445993 + 3 -3.3790057 1.0250015 2.2708362 -0.0310972 -0.3819923 3.4861747 + 7 8 9 + 1 0.5782193 2.0978650 -2.4987543 + 2 -1.0595703 -2.3785887 2.9337509 + 3 -3.4643098 1.9809747 -1.5065822 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7389175 -2.5691638 -0.6023354 0.2161526 1.7393920 6.7775421 + 2 11.7277112 -2.1944058 -9.1849489 -1.3265493 -4.0619984 5.5445993 + 3 -3.3790057 1.0250015 2.2708362 -0.0310972 -0.3819923 3.4861747 + 7 8 9 + 1 0.5782193 2.0978650 -2.4987543 + 2 -1.0595703 -2.3785887 2.9337509 + 3 -3.4643098 1.9809747 -1.5065822 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249425 0.0654145 -0.0510817 -0.0070930 0.0297175 -0.0788474 + 2 -0.1649377 0.0519010 0.1052081 0.0202888 -0.0117108 -0.0060939 + 3 0.0456350 -0.0254199 -0.0213767 0.0003103 -0.0193309 -0.0548525 + 7 8 9 + 1 -0.0089109 -0.0511071 0.0769657 + 2 0.0187836 0.0539475 -0.0673866 + 3 0.0868326 -0.0537956 0.0419978 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002155 0.0001546 -0.0000060 0.0001060 -0.0001283 0.0000018 + 2 0.0014820 0.0001943 -0.0017620 0.0001404 -0.0001611 0.0000935 + 3 -0.0003918 -0.0000572 0.0004686 -0.0000227 0.0000170 0.0000212 + 7 8 9 + 1 0.0000401 0.0000279 0.0000193 + 2 0.0000135 -0.0000082 0.0000076 + 3 -0.0000147 -0.0000290 0.0000086 + Max gradient component = 1.762E-03 + RMS gradient = 4.664E-04 + Gradient time: CPU 10.71 s wall 10.72 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1523260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3393555514 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190315 1.120161 + H ( 4) 2.153559 2.195457 1.371559 + C ( 5) 3.047221 3.574901 2.647314 1.386944 + O ( 6) 2.891215 4.029621 2.971088 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088301 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.352068 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657591 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4631982226 4.34E-05 + 2 -229.4630876395 5.88E-06 + 3 -229.4630876824 7.61E-06 + 4 -229.4630878745 1.34E-06 + 5 -229.4630878994 5.62E-07 + 6 -229.4630879162 3.51E-07 + 7 -229.4630879256 2.13E-07 + 8 -229.4630879311 1.29E-07 + 9 -229.4630879327 5.44E-08 + 10 -229.4630879330 3.47E-08 + 11 -229.4630879331 1.18E-08 + 12 -229.4630879332 4.47E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 77.17 s wall 79.88 s + SCF energy in the final basis set = -229.4630879332 + Total energy in the final basis set = -229.4630879332 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.712 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.162 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.004 4.030 4.075 4.086 4.096 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.775 5.898 6.193 6.375 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.944 0.956 1.005 1.033 1.043 1.045 + 1.083 1.085 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.462 + 2.526 2.704 2.739 2.785 2.865 2.887 2.909 2.986 + 3.024 3.027 3.096 3.128 3.148 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.000 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.938 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.695 5.776 5.892 6.187 + 6.384 6.495 6.759 6.821 6.886 6.975 7.073 7.097 + 7.125 7.158 7.294 7.419 7.496 7.549 24.141 24.295 + 49.756 49.871 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223744 0.070327 + 2 H 0.166870 0.099407 + 3 C -0.047779 0.329799 + 4 H 0.147811 -0.059495 + 5 C -0.416956 0.521978 + 6 O -0.283196 0.048232 + 7 H 0.184253 0.001511 + 8 H 0.182250 -0.010654 + 9 H 0.290491 -0.001106 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7592 Y 2.3036 Z 0.4092 + Tot 2.4598 + Quadrupole Moments (Debye-Ang) + XX -27.3929 XY 0.9701 YY -24.1209 + XZ -1.9301 YZ -1.0565 ZZ -24.8730 + Octopole Moments (Debye-Ang^2) + XXX 5.1024 XXY 9.7003 XYY 0.7069 + YYY -6.6873 XXZ -1.7210 XYZ 1.2239 + YYZ 0.3644 XZZ 0.5047 YZZ -0.8227 + ZZZ 0.9341 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9580 XXXY 3.5488 XXYY -70.2139 + XYYY 2.0587 YYYY -97.2139 XXXZ -0.0772 + XXYZ -3.2322 XYYZ -0.2227 YYYZ -1.7941 + XXZZ -58.3871 XYZZ -0.8377 YYZZ -22.8999 + XZZZ 0.4456 YZZZ -0.2512 ZZZZ -36.6161 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6642084 -1.5394279 -1.7944040 -0.0361067 2.5555152 5.8835353 + 2 10.3823173 -1.3887997 -8.6777986 -1.2360519 -6.5674516 7.6271668 + 3 -3.0378261 0.6112099 2.4439543 0.1705244 -1.6904732 3.5598624 + 7 8 9 + 1 0.5509184 1.3605055 -1.3163272 + 2 -0.7270570 -1.4648384 2.0525130 + 3 -2.0059562 1.0337111 -1.0850066 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6642084 -1.5394279 -1.7944040 -0.0361067 2.5555152 5.8835353 + 2 10.3823173 -1.3887997 -8.6777986 -1.2360519 -6.5674516 7.6271668 + 3 -3.0378261 0.6112099 2.4439543 0.1705244 -1.6904732 3.5598624 + 7 8 9 + 1 0.5509184 1.3605055 -1.3163272 + 2 -0.7270570 -1.4648384 2.0525130 + 3 -2.0059562 1.0337111 -1.0850066 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5510185 4.4468758 2.0987988 -0.2161636 -4.1333509 -13.2593779 + 2 -23.1138109 3.8335947 18.5720714 2.6638686 10.8066488 -13.3075034 + 3 6.6820332 -1.7662827 -4.8578175 -0.1470272 2.0644328 -7.5032221 + 7 8 9 + 1 -1.1775128 -3.7081795 4.3978916 + 2 1.8769339 4.1023638 -5.4341669 + 3 5.8859043 -3.2709557 2.9129349 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1719570 -0.4007660 0.3484653 0.0382333 -0.1889612 0.6774488 + 2 1.1698788 -0.3042456 -0.8125834 -0.1234396 -0.1629257 0.1401029 + 3 -0.3227930 0.1517486 0.1824598 0.0040724 0.0290167 0.5111142 + 7 8 9 + 1 0.0559924 0.3013539 -0.6598095 + 2 -0.1094702 -0.3129840 0.5156668 + 3 -0.5021133 0.3099283 -0.3634336 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7398609 -2.5720870 -0.6018212 0.2212224 1.7370112 6.7772533 + 2 11.7269665 -2.1923072 -9.1875291 -1.3245461 -4.0647001 5.5464122 + 3 -3.3670023 1.0288026 2.2527061 -0.0279153 -0.3836232 3.4871223 + 7 8 9 + 1 0.5795511 2.0974476 -2.4987165 + 2 -1.0591756 -2.3784984 2.9333779 + 3 -3.4646896 1.9810886 -1.5064892 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7398609 -2.5720870 -0.6018212 0.2212224 1.7370112 6.7772533 + 2 11.7269665 -2.1923072 -9.1875291 -1.3245461 -4.0647001 5.5464122 + 3 -3.3670023 1.0288026 2.2527061 -0.0279153 -0.3836232 3.4871223 + 7 8 9 + 1 0.5795511 2.0974476 -2.4987165 + 2 -1.0591756 -2.3784984 2.9333779 + 3 -3.4646896 1.9810886 -1.5064892 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249669 0.0654908 -0.0510800 -0.0072274 0.0297754 -0.0788516 + 2 -0.1649186 0.0518469 0.1052544 0.0202497 -0.0116460 -0.0061296 + 3 0.0454432 -0.0255336 -0.0210362 0.0002463 -0.0192979 -0.0548628 + 7 8 9 + 1 -0.0089365 -0.0511006 0.0769630 + 2 0.0187764 0.0539472 -0.0673805 + 3 0.0868405 -0.0537975 0.0419979 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000410 0.0000857 -0.0000412 -0.0000420 -0.0000103 0.0000079 + 2 0.0004331 0.0000892 -0.0005854 0.0000807 -0.0000746 0.0000489 + 3 -0.0001450 -0.0000552 0.0002665 -0.0000994 0.0000551 0.0000141 + 7 8 9 + 1 0.0000127 0.0000268 0.0000014 + 2 0.0000076 -0.0000098 0.0000103 + 3 -0.0000142 -0.0000252 0.0000034 + Max gradient component = 5.854E-04 + RMS gradient = 1.582E-04 + Gradient time: CPU 10.66 s wall 10.71 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1543260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3300849018 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190856 1.119588 + H ( 4) 2.153559 2.195457 1.371656 + C ( 5) 3.047221 3.574901 2.647546 1.386944 + O ( 6) 2.891215 4.029621 2.971045 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.089195 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351870 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657859 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4632371288 5.25E-05 + 2 -229.4630874480 5.46E-06 + 3 -229.4630876199 6.24E-06 + 4 -229.4630877647 1.69E-06 + 5 -229.4630878128 6.46E-07 + 6 -229.4630878473 4.31E-07 + 7 -229.4630878636 2.89E-07 + 8 -229.4630878760 1.55E-07 + 9 -229.4630878781 5.37E-08 + 10 -229.4630878784 2.56E-08 + 11 -229.4630878784 6.79E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 71.00 s wall 72.82 s + SCF energy in the final basis set = -229.4630878784 + Total energy in the final basis set = -229.4630878784 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.941 0.949 1.002 1.029 1.040 1.041 1.081 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.015 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.521 + 3.549 3.623 3.668 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.095 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.774 5.898 6.192 6.373 + 6.495 6.757 6.824 6.890 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.289 49.753 + 49.865 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.525 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.255 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.529 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.093 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.694 5.776 5.892 6.185 + 6.382 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.495 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.224033 0.070294 + 2 H 0.167209 0.099054 + 3 C -0.048027 0.330111 + 4 H 0.147821 -0.059503 + 5 C -0.416870 0.521994 + 6 O -0.283065 0.048282 + 7 H 0.184294 0.001576 + 8 H 0.182205 -0.010697 + 9 H 0.290465 -0.001111 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7585 Y 2.3061 Z 0.4076 + Tot 2.4616 + Quadrupole Moments (Debye-Ang) + XX -27.3898 XY 0.9751 YY -24.1176 + XZ -1.9350 YZ -1.0562 ZZ -24.8737 + Octopole Moments (Debye-Ang^2) + XXX 5.1044 XXY 9.7144 XYY 0.7120 + YYY -6.6789 XXZ -1.7228 XYZ 1.2226 + YYZ 0.3754 XZZ 0.5045 YZZ -0.8214 + ZZZ 0.9634 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9225 XXXY 3.5835 XXYY -70.1936 + XYYY 2.0772 YYYY -97.1975 XXXZ -0.0627 + XXYZ -3.2318 XYYZ -0.2113 YYYZ -1.7772 + XXZZ -58.3866 XYZZ -0.8341 YYZZ -22.9019 + XZZZ 0.4798 YZZZ -0.2356 ZZZZ -36.6337 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6623856 -1.5409734 -1.7940225 -0.0362859 2.5551397 5.8835951 + 2 10.3700125 -1.3900233 -8.6643266 -1.2359948 -6.5674406 7.6271945 + 3 -3.0502620 0.6094071 2.4618540 0.1692312 -1.6915159 3.5588388 + 7 8 9 + 1 0.5507822 1.3605313 -1.3163808 + 2 -0.7270435 -1.4648439 2.0524658 + 3 -2.0060018 1.0336245 -1.0851759 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6623856 -1.5409734 -1.7940225 -0.0362859 2.5551397 5.8835951 + 2 10.3700125 -1.3900233 -8.6643266 -1.2359948 -6.5674406 7.6271945 + 3 -3.0502620 0.6094071 2.4618540 0.1692312 -1.6915159 3.5588388 + 7 8 9 + 1 0.5507822 1.3605313 -1.3163808 + 2 -0.7270435 -1.4648439 2.0524658 + 3 -2.0060018 1.0336245 -1.0851759 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5468187 4.4519603 2.0981930 -0.2158096 -4.1340331 -13.2586695 + 2 -23.0937451 3.8374786 18.5495367 2.6633751 10.8065953 -13.3082351 + 3 6.7129153 -1.7586480 -4.9067473 -0.1374259 2.0629304 -7.5018630 + 7 8 9 + 1 -1.1762763 -3.7093797 4.3971961 + 2 1.8772765 4.1023821 -5.4346641 + 3 5.8857040 -3.2703663 2.9135008 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1717560 -0.4013731 0.3488418 0.0381659 -0.1888683 0.6773619 + 2 1.1689982 -0.3047142 -0.8113146 -0.1234059 -0.1629217 0.1401404 + 3 -0.3246555 0.1508829 0.1857393 0.0033165 0.0292144 0.5111722 + 7 8 9 + 1 0.0559231 0.3014460 -0.6597412 + 2 -0.1095072 -0.3129769 0.5157017 + 3 -0.5021059 0.3098855 -0.3634493 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7375616 -2.5753064 -0.6017854 0.2210920 1.7379931 6.7765499 + 2 11.7191402 -2.1947029 -9.1786033 -1.3241198 -4.0646455 5.5470553 + 3 -3.3835309 1.0238181 2.2804116 -0.0354480 -0.3812964 3.4867488 + 7 8 9 + 1 0.5785130 2.0985372 -2.4980318 + 2 -1.0594970 -2.3785221 2.9338950 + 3 -3.4644490 1.9806246 -1.5068788 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7375616 -2.5753064 -0.6017854 0.2210920 1.7379931 6.7765499 + 2 11.7191402 -2.1947029 -9.1786033 -1.3241198 -4.0646455 5.5470553 + 3 -3.3835309 1.0238181 2.2804116 -0.0354480 -0.3812964 3.4867488 + 7 8 9 + 1 0.5785130 2.0985372 -2.4980318 + 2 -1.0594970 -2.3785221 2.9338950 + 3 -3.4644490 1.9806246 -1.5068788 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249271 0.0655840 -0.0511122 -0.0072247 0.0297552 -0.0788374 + 2 -0.1647996 0.0519191 0.1050855 0.0202420 -0.0116434 -0.0061430 + 3 0.0457088 -0.0253835 -0.0215537 0.0004033 -0.0193501 -0.0548758 + 7 8 9 + 1 -0.0089204 -0.0511209 0.0769493 + 2 0.0187832 0.0539465 -0.0673902 + 3 0.0868375 -0.0537892 0.0420029 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000427 -0.0001086 0.0001147 -0.0000623 -0.0000135 -0.0000002 + 2 -0.0003938 -0.0000428 0.0003778 0.0000966 -0.0000560 0.0000122 + 3 0.0001758 0.0000765 -0.0002961 0.0000770 -0.0000176 0.0000209 + 7 8 9 + 1 0.0000216 0.0000140 -0.0000085 + 2 0.0000121 -0.0000143 0.0000081 + 3 -0.0000152 -0.0000209 -0.0000003 + Max gradient component = 3.938E-04 + RMS gradient = 1.328E-04 + Gradient time: CPU 10.72 s wall 10.71 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0422548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3346626130 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.152875 2.194479 1.370656 + C ( 5) 3.047221 3.574901 2.647430 1.387898 + O ( 6) 2.891215 4.029621 2.971067 2.173048 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.959024 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.017407 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278355 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630663965 2.87E-05 + 2 -229.4630882659 2.94E-06 + 3 -229.4630884086 2.38E-06 + 4 -229.4630884511 9.27E-07 + 5 -229.4630884766 7.52E-07 + 6 -229.4630884911 3.73E-07 + 7 -229.4630884975 1.55E-07 + 8 -229.4630885000 8.25E-08 + 9 -229.4630885007 4.47E-08 + 10 -229.4630885011 2.10E-08 + 11 -229.4630885011 1.22E-08 + 12 -229.4630885012 4.58E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 77.37 s wall 79.72 s + SCF energy in the final basis set = -229.4630885012 + Total energy in the final basis set = -229.4630885012 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.718 1.824 1.944 1.974 2.015 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.004 4.030 4.075 4.085 4.095 4.192 4.225 + 4.251 4.338 4.387 4.876 4.927 4.979 5.001 5.079 + 5.082 5.129 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.488 5.515 5.711 5.774 5.898 6.193 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.887 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.255 3.309 3.355 3.365 3.379 3.475 3.482 3.526 + 3.530 3.592 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.916 4.939 4.998 5.010 + 5.075 5.093 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.529 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.886 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.496 7.548 24.141 24.295 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.224134 0.069921 + 2 H 0.166992 0.098940 + 3 C -0.047910 0.328861 + 4 H 0.147866 -0.059178 + 5 C -0.416874 0.523360 + 6 O -0.282999 0.048390 + 7 H 0.184315 0.001530 + 8 H 0.182231 -0.010719 + 9 H 0.290512 -0.001107 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7551 Y 2.3052 Z 0.4084 + Tot 2.4598 + Quadrupole Moments (Debye-Ang) + XX -27.3943 XY 0.9732 YY -24.1187 + XZ -1.9325 YZ -1.0556 ZZ -24.8729 + Octopole Moments (Debye-Ang^2) + XXX 5.0873 XXY 9.7063 XYY 0.7034 + YYY -6.6831 XXZ -1.7214 XYZ 1.2237 + YYZ 0.3702 XZZ 0.5019 YZZ -0.8217 + ZZZ 0.9491 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9605 XXXY 3.5657 XXYY -70.2065 + XYYY 2.0663 YYYY -97.2043 XXXZ -0.0677 + XXYZ -3.2298 XYYZ -0.2165 YYYZ -1.7845 + XXZZ -58.3872 XYZZ -0.8371 YYZZ -22.9002 + XZZZ 0.4625 YZZZ -0.2419 ZZZZ -36.6228 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6633885 -1.5402508 -1.7953321 -0.0337298 2.5542392 5.8835155 + 2 10.3765024 -1.3894209 -8.6705036 -1.2361371 -6.5678862 7.6268596 + 3 -3.0441059 0.6103234 2.4530000 0.1695028 -1.6906818 3.5593256 + 7 8 9 + 1 0.5508268 1.3604561 -1.3163365 + 2 -0.7270563 -1.4648274 2.0524696 + 3 -2.0059237 1.0336482 -1.0850886 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6633885 -1.5402508 -1.7953321 -0.0337298 2.5542392 5.8835155 + 2 10.3765024 -1.3894209 -8.6705036 -1.2361371 -6.5678862 7.6268596 + 3 -3.0441059 0.6103234 2.4530000 0.1695028 -1.6906818 3.5593256 + 7 8 9 + 1 0.5508268 1.3604561 -1.3163365 + 2 -0.7270563 -1.4648274 2.0524696 + 3 -2.0059237 1.0336482 -1.0850886 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5495098 4.4503617 2.1049188 -0.2304883 -4.1253178 -13.2595995 + 2 -23.1026684 3.8357139 18.5566660 2.6638119 10.8106752 -13.3092100 + 3 6.6969653 -1.7625794 -4.8826383 -0.1397515 2.0622914 -7.5029788 + 7 8 9 + 1 -1.1775041 -3.7091879 4.3973073 + 2 1.8771517 4.1021569 -5.4342971 + 3 5.8858729 -3.2704102 2.9132287 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718978 -0.4011506 0.3479495 0.0397118 -0.1897455 0.6774564 + 2 1.1692332 -0.3045004 -0.8114960 -0.1234327 -0.1633102 0.1402716 + 3 -0.3236535 0.1513263 0.1841180 0.0034526 0.0292464 0.5111878 + 7 8 9 + 1 0.0560080 0.3014323 -0.6597641 + 2 -0.1094911 -0.3129570 0.5156826 + 3 -0.5021145 0.3098837 -0.3634468 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7392100 -2.5745133 -0.6063995 0.2317313 1.7310980 6.7774528 + 2 11.7218833 -2.1936366 -9.1800082 -1.3243968 -4.0678777 5.5482058 + 3 -3.3747784 1.0263966 2.2668174 -0.0335404 -0.3815227 3.4873627 + 7 8 9 + 1 0.5795936 2.0984174 -2.4981702 + 2 -1.0593787 -2.3783363 2.9335452 + 3 -3.4646910 1.9806570 -1.5067012 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7392100 -2.5745133 -0.6063995 0.2317313 1.7310980 6.7774528 + 2 11.7218833 -2.1936366 -9.1800082 -1.3243968 -4.0678777 5.5482058 + 3 -3.3747784 1.0263966 2.2668174 -0.0335404 -0.3815227 3.4873627 + 7 8 9 + 1 0.5795936 2.0984174 -2.4981702 + 2 -1.0593787 -2.3783363 2.9335452 + 3 -3.4646910 1.9806570 -1.5067012 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249549 0.0655492 -0.0509477 -0.0075212 0.0299345 -0.0788557 + 2 -0.1648175 0.0518843 0.1050796 0.0202527 -0.0115630 -0.0061769 + 3 0.0455614 -0.0254590 -0.0213015 0.0003738 -0.0193503 -0.0548797 + 7 8 9 + 1 -0.0089438 -0.0511224 0.0769521 + 2 0.0187808 0.0539441 -0.0673840 + 3 0.0868446 -0.0537898 0.0420006 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000316 -0.0000037 0.0001891 -0.0002964 0.0002084 -0.0000305 + 2 0.0001328 0.0000401 -0.0002621 0.0000980 0.0000380 -0.0000498 + 3 -0.0000111 0.0000079 -0.0000044 0.0000372 -0.0000170 0.0000175 + 7 8 9 + 1 -0.0000195 -0.0000046 -0.0000112 + 2 0.0000064 -0.0000196 0.0000163 + 3 -0.0000116 -0.0000111 -0.0000073 + Max gradient component = 2.964E-04 + RMS gradient = 1.008E-04 + Gradient time: CPU 10.72 s wall 10.70 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0402548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3347994127 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.154243 2.196435 1.372559 + C ( 5) 3.047221 3.574901 2.647430 1.385990 + O ( 6) 2.891215 4.029621 2.971067 2.171769 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.957550 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.015466 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.277767 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4629774878 2.50E-05 + 2 -229.4630877101 4.23E-06 + 3 -229.4630880489 4.64E-06 + 4 -229.4630881823 1.71E-06 + 5 -229.4630882617 9.41E-07 + 6 -229.4630882982 4.80E-07 + 7 -229.4630883031 9.93E-08 + 8 -229.4630883034 5.37E-08 + 9 -229.4630883034 2.28E-08 + 10 -229.4630883033 7.25E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 64.71 s wall 67.26 s + SCF energy in the final basis set = -229.4630883033 + Total energy in the final basis set = -229.4630883033 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.352 3.435 3.445 3.493 3.522 + 3.549 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.338 4.387 4.878 4.927 4.980 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.775 5.899 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.292 7.426 7.503 7.557 24.135 24.289 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.609 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.704 2.739 2.785 2.865 2.886 2.909 2.986 + 3.024 3.027 3.096 3.127 3.148 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.529 3.591 3.652 3.695 3.739 3.798 3.799 3.817 + 3.895 3.951 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.914 4.939 4.998 5.011 + 5.075 5.092 5.138 5.151 5.215 5.259 5.298 5.344 + 5.361 5.453 5.496 5.530 5.694 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223644 0.070697 + 2 H 0.167086 0.099519 + 3 C -0.047894 0.331052 + 4 H 0.147767 -0.059821 + 5 C -0.416951 0.520614 + 6 O -0.283263 0.048124 + 7 H 0.184231 0.001557 + 8 H 0.182224 -0.010632 + 9 H 0.290444 -0.001111 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7625 Y 2.3046 Z 0.4084 + Tot 2.4615 + Quadrupole Moments (Debye-Ang) + XX -27.3885 XY 0.9720 YY -24.1198 + XZ -1.9326 YZ -1.0571 ZZ -24.8738 + Octopole Moments (Debye-Ang^2) + XXX 5.1196 XXY 9.7084 XYY 0.7155 + YYY -6.6832 XXZ -1.7225 XYZ 1.2228 + YYZ 0.3697 XZZ 0.5072 YZZ -0.8224 + ZZZ 0.9484 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9200 XXXY 3.5667 XXYY -70.2011 + XYYY 2.0697 YYYY -97.2071 XXXZ -0.0721 + XXYZ -3.2342 XYYZ -0.2176 YYYZ -1.7868 + XXZZ -58.3864 XYZZ -0.8346 YYZZ -22.9016 + XZZZ 0.4629 YZZZ -0.2448 ZZZZ -36.6270 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6632072 -1.5401520 -1.7930958 -0.0386614 2.5564182 5.8836151 + 2 10.3758398 -1.3894033 -8.6716309 -1.2359132 -6.5670048 7.6275022 + 3 -3.0439966 0.6102960 2.4528208 0.1702532 -1.6913084 3.5593757 + 7 8 9 + 1 0.5508738 1.3605808 -1.3163716 + 2 -0.7270442 -1.4648549 2.0525092 + 3 -2.0060344 1.0336875 -1.0850939 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6632072 -1.5401520 -1.7930958 -0.0386614 2.5564182 5.8836151 + 2 10.3758398 -1.3894033 -8.6716309 -1.2359132 -6.5670048 7.6275022 + 3 -3.0439966 0.6102960 2.4528208 0.1702532 -1.6913084 3.5593757 + 7 8 9 + 1 0.5508738 1.3605808 -1.3163716 + 2 -0.7270442 -1.4648549 2.0525092 + 3 -2.0060344 1.0336875 -1.0850939 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5483298 4.4484839 2.0920570 -0.2014956 -4.1420499 -13.2584524 + 2 -23.1049207 3.8353675 18.5649629 2.6634373 10.8025665 -13.3065262 + 3 6.6980074 -1.7623585 -4.8819435 -0.1447000 2.0650681 -7.5021023 + 7 8 9 + 1 -1.1762854 -3.7083694 4.3977821 + 2 1.8770580 4.1025886 -5.4345340 + 3 5.8857356 -3.2709125 2.9132057 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718152 -0.4009896 0.3493589 0.0366887 -0.1880854 0.6773545 + 2 1.1696455 -0.3044601 -0.8124025 -0.1234132 -0.1625366 0.1399713 + 3 -0.3237960 0.1513060 0.1840813 0.0039361 0.0289849 0.5110982 + 7 8 9 + 1 0.0559074 0.3013674 -0.6597866 + 2 -0.1094862 -0.3130039 0.5156859 + 3 -0.5021046 0.3099301 -0.3634360 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7382133 -2.5728874 -0.5971912 0.2105914 1.7438891 6.7763545 + 2 11.7242432 -2.1933796 -9.1861358 -1.3242707 -4.0614674 5.5452595 + 3 -3.3757645 1.0262285 2.2663051 -0.0298247 -0.3833924 3.4865047 + 7 8 9 + 1 0.5784710 2.0975657 -2.4985799 + 2 -1.0592931 -2.3786838 2.9337277 + 3 -3.4644477 1.9810568 -1.5066657 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7382133 -2.5728874 -0.5971912 0.2105914 1.7438891 6.7763545 + 2 11.7242432 -2.1933796 -9.1861358 -1.3242707 -4.0614674 5.5452595 + 3 -3.3757645 1.0262285 2.2663051 -0.0298247 -0.3833924 3.4865047 + 7 8 9 + 1 0.5784710 2.0975657 -2.4985799 + 2 -1.0592931 -2.3786838 2.9337277 + 3 -3.4644477 1.9810568 -1.5066657 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249391 0.0655257 -0.0512449 -0.0069311 0.0295965 -0.0788334 + 2 -0.1649010 0.0518819 0.1052604 0.0202389 -0.0117264 -0.0060956 + 3 0.0455908 -0.0254583 -0.0212884 0.0002759 -0.0192978 -0.0548588 + 7 8 9 + 1 -0.0089131 -0.0510990 0.0769602 + 2 0.0187789 0.0539496 -0.0673867 + 3 0.0868333 -0.0537969 0.0420002 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000332 -0.0000194 -0.0001160 0.0001919 -0.0002315 0.0000383 + 2 -0.0000932 0.0000064 0.0000541 0.0000791 -0.0001686 0.0001112 + 3 0.0000411 0.0000137 -0.0000246 -0.0000596 0.0000544 0.0000175 + 7 8 9 + 1 0.0000538 0.0000455 0.0000042 + 2 0.0000133 -0.0000044 0.0000021 + 3 -0.0000178 -0.0000350 0.0000104 + Max gradient component = 2.315E-04 + RMS gradient = 8.202E-05 + Gradient time: CPU 10.70 s wall 10.69 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9712349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3323922271 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.154279 2.195343 1.371911 + C ( 5) 3.047221 3.574901 2.647430 1.387189 + O ( 6) 2.891215 4.029621 2.971067 2.173175 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958361 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016299 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.279008 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.81E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630689942 1.30E-05 + 2 -229.4630877149 1.97E-06 + 3 -229.4630878016 1.83E-06 + 4 -229.4630878291 6.61E-07 + 5 -229.4630878493 3.61E-07 + 6 -229.4630878542 2.59E-07 + 7 -229.4630878549 6.22E-08 + 8 -229.4630878550 4.46E-08 + 9 -229.4630878551 1.29E-08 + 10 -229.4630878551 4.43E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 63.78 s wall 65.57 s + SCF energy in the final basis set = -229.4630878551 + Total energy in the final basis set = -229.4630878551 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.549 3.623 3.668 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.095 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.774 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.292 7.426 7.503 7.557 24.135 24.289 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.127 3.148 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.496 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223867 0.070330 + 2 H 0.167046 0.099257 + 3 C -0.047824 0.329991 + 4 H 0.147610 -0.059563 + 5 C -0.416840 0.521987 + 6 O -0.283120 0.048234 + 7 H 0.184308 0.001543 + 8 H 0.182210 -0.010672 + 9 H 0.290477 -0.001108 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7590 Y 2.3047 Z 0.4084 + Tot 2.4606 + Quadrupole Moments (Debye-Ang) + XX -27.3924 XY 0.9725 YY -24.1187 + XZ -1.9322 YZ -1.0564 ZZ -24.8737 + Octopole Moments (Debye-Ang^2) + XXX 5.1041 XXY 9.7033 XYY 0.7095 + YYY -6.6860 XXZ -1.7212 XYZ 1.2233 + YYZ 0.3699 XZZ 0.5046 YZZ -0.8234 + ZZZ 0.9488 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9511 XXXY 3.5649 XXYY -70.2071 + XYYY 2.0682 YYYY -97.2157 XXXZ -0.0672 + XXYZ -3.2314 XYYZ -0.2167 YYYZ -1.7855 + XXZZ -58.3878 XYZZ -0.8361 YYZZ -22.9031 + XZZZ 0.4632 YZZZ -0.2430 ZZZZ -36.6256 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6629668 -1.5402102 -1.7936489 -0.0363075 2.5548865 5.8832442 + 2 10.3760468 -1.3893867 -8.6705970 -1.2367746 -6.5669298 7.6270144 + 3 -3.0439937 0.6103113 2.4528817 0.1697799 -1.6909143 3.5593206 + 7 8 9 + 1 0.5508442 1.3605321 -1.3163738 + 2 -0.7270135 -1.4648090 2.0524494 + 3 -2.0059735 1.0336706 -1.0850827 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6629668 -1.5402102 -1.7936489 -0.0363075 2.5548865 5.8832442 + 2 10.3760468 -1.3893867 -8.6705970 -1.2367746 -6.5669298 7.6270144 + 3 -3.0439937 0.6103113 2.4528817 0.1697799 -1.6909143 3.5593206 + 7 8 9 + 1 0.5508442 1.3605321 -1.3163738 + 2 -0.7270135 -1.4648090 2.0524494 + 3 -2.0059735 1.0336706 -1.0850827 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5491968 4.4487097 2.0959636 -0.2150492 -4.1320023 -13.2590592 + 2 -23.1042511 3.8356415 18.5579099 2.6700140 10.8042008 -13.3084709 + 3 6.6971992 -1.7621928 -4.8817608 -0.1425691 2.0638623 -7.5028960 + 7 8 9 + 1 -1.1768290 -3.7084585 4.3975282 + 2 1.8770510 4.1023243 -5.4344195 + 3 5.8857394 -3.2707271 2.9133449 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1719068 -0.4010141 0.3488106 0.0381331 -0.1890140 0.6774447 + 2 1.1694764 -0.3044916 -0.8116946 -0.1239481 -0.1627598 0.1401723 + 3 -0.3237028 0.1512933 0.1840529 0.0037299 0.0291044 0.5111776 + 7 8 9 + 1 0.0559558 0.3013648 -0.6597741 + 2 -0.1094820 -0.3129631 0.5156906 + 3 -0.5020969 0.3098991 -0.3634575 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7392378 -2.5730321 -0.5999685 0.2203867 1.7363253 6.7771922 + 2 11.7235832 -2.1936173 -9.1808987 -1.3293963 -4.0629488 5.5474319 + 3 -3.3750494 1.0260581 2.2660902 -0.0312797 -0.3827097 3.4872934 + 7 8 9 + 1 0.5789754 2.0976994 -2.4983407 + 2 -1.0593226 -2.3785057 2.9336744 + 3 -3.4645209 1.9809252 -1.5068070 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7392378 -2.5730321 -0.5999685 0.2203867 1.7363253 6.7771922 + 2 11.7235832 -2.1936173 -9.1808987 -1.3293963 -4.0629488 5.5474319 + 3 -3.3750494 1.0260581 2.2660902 -0.0312797 -0.3827097 3.4872934 + 7 8 9 + 1 0.5789754 2.0976994 -2.4983407 + 2 -1.0593226 -2.3785057 2.9336744 + 3 -3.4645209 1.9809252 -1.5068070 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249611 0.0655237 -0.0511355 -0.0072060 0.0297872 -0.0788540 + 2 -0.1648715 0.0518855 0.1051248 0.0203516 -0.0116796 -0.0061506 + 3 0.0455728 -0.0254534 -0.0212860 0.0003163 -0.0193197 -0.0548769 + 7 8 9 + 1 -0.0089277 -0.0511046 0.0769560 + 2 0.0187796 0.0539466 -0.0673864 + 3 0.0868383 -0.0537947 0.0420032 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000465 -0.0000230 0.0000212 -0.0000429 -0.0000173 -0.0000321 + 2 -0.0000162 0.0000315 -0.0001555 0.0002465 -0.0001172 -0.0000030 + 3 0.0000260 0.0000165 -0.0000220 -0.0000227 0.0000231 0.0000187 + 7 8 9 + 1 0.0000187 0.0000332 -0.0000044 + 2 0.0000124 -0.0000069 0.0000085 + 3 -0.0000137 -0.0000269 0.0000011 + Max gradient component = 2.465E-04 + RMS gradient = 6.434E-05 + Gradient time: CPU 10.62 s wall 10.73 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9692349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3370637178 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.152839 2.195571 1.371304 + C ( 5) 3.047221 3.574901 2.647430 1.386700 + O ( 6) 2.891215 4.029621 2.971067 2.171642 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958214 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016575 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.277113 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.79E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4632338483 1.03E-05 + 2 -229.4630881662 2.26E-06 + 3 -229.4630881556 3.27E-06 + 4 -229.4630881892 2.54E-07 + 5 -229.4630881896 1.53E-07 + 6 -229.4630881897 7.03E-08 + 7 -229.4630881897 2.71E-08 + 8 -229.4630881897 1.92E-08 + 9 -229.4630881897 7.35E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 57.69 s wall 60.22 s + SCF energy in the final basis set = -229.4630881897 + Total energy in the final basis set = -229.4630881897 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.622 1.717 1.824 1.944 1.974 2.015 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.338 4.387 4.878 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.775 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.277 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.237 + 3.255 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.916 4.939 4.998 5.010 + 5.075 5.093 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.694 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.295 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223910 0.070294 + 2 H 0.167034 0.099204 + 3 C -0.047981 0.329915 + 4 H 0.148023 -0.059436 + 5 C -0.416986 0.521988 + 6 O -0.283142 0.048280 + 7 H 0.184239 0.001544 + 8 H 0.182245 -0.010679 + 9 H 0.290480 -0.001109 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7587 Y 2.3050 Z 0.4084 + Tot 2.4607 + Quadrupole Moments (Debye-Ang) + XX -27.3904 XY 0.9727 YY -24.1199 + XZ -1.9329 YZ -1.0563 ZZ -24.8730 + Octopole Moments (Debye-Ang^2) + XXX 5.1028 XXY 9.7114 XYY 0.7094 + YYY -6.6802 XXZ -1.7227 XYZ 1.2232 + YYZ 0.3699 XZZ 0.5045 YZZ -0.8207 + ZZZ 0.9486 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9295 XXXY 3.5676 XXYY -70.2004 + XYYY 2.0679 YYYY -97.1957 XXXZ -0.0726 + XXYZ -3.2326 XYYZ -0.2174 YYYZ -1.7858 + XXZZ -58.3858 XYZZ -0.8357 YYZZ -22.8987 + XZZZ 0.4622 YZZZ -0.2438 ZZZZ -36.6242 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6636293 -1.5401925 -1.7947762 -0.0360837 2.5557679 5.8838869 + 2 10.3762951 -1.3894375 -8.6715401 -1.2352705 -6.5679634 7.6273472 + 3 -3.0441088 0.6103081 2.4529388 0.1699754 -1.6910749 3.5593806 + 7 8 9 + 1 0.5508563 1.3605046 -1.3163342 + 2 -0.7270869 -1.4648734 2.0525295 + 3 -2.0059845 1.0336651 -1.0850999 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6636293 -1.5401925 -1.7947762 -0.0360837 2.5557679 5.8838869 + 2 10.3762951 -1.3894375 -8.6715401 -1.2352705 -6.5679634 7.6273472 + 3 -3.0441088 0.6103081 2.4529388 0.1699754 -1.6910749 3.5593806 + 7 8 9 + 1 0.5508563 1.3605046 -1.3163342 + 2 -0.7270869 -1.4648734 2.0525295 + 3 -2.0059845 1.0336651 -1.0850999 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5486432 4.4501350 2.1010172 -0.2169444 -4.1353595 -13.2589938 + 2 -23.1033384 3.8354384 18.5637289 2.6572216 10.8090405 -13.3072613 + 3 6.6977734 -1.7627463 -4.8828184 -0.1418786 2.0634910 -7.5021844 + 7 8 9 + 1 -1.1769582 -3.7090999 4.3975606 + 2 1.8771596 4.1024214 -5.4344108 + 3 5.8858681 -3.2705948 2.9130901 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718065 -0.4011262 0.3484981 0.0382679 -0.1888174 0.6773663 + 2 1.1694030 -0.3044689 -0.8122054 -0.1228966 -0.1630873 0.1400705 + 3 -0.3237469 0.1513391 0.1841463 0.0036585 0.0291273 0.5111083 + 7 8 9 + 1 0.0559595 0.3014350 -0.6597766 + 2 -0.1094953 -0.3129977 0.5156778 + 3 -0.5021220 0.3099146 -0.3634253 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7381853 -2.5743676 -0.6036297 0.2219448 1.7386592 6.7766155 + 2 11.7225431 -2.1933976 -9.1852510 -1.3192637 -4.0663935 5.5460299 + 3 -3.3754932 1.0265681 2.2670301 -0.0320882 -0.3822006 3.4865733 + 7 8 9 + 1 0.5790871 2.0982848 -2.4984088 + 2 -1.0593502 -2.3785147 2.9335977 + 3 -3.4646171 1.9807880 -1.5065604 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7381853 -2.5743676 -0.6036297 0.2219448 1.7386592 6.7766155 + 2 11.7225431 -2.1933976 -9.1852510 -1.3192637 -4.0663935 5.5460299 + 3 -3.3754932 1.0265681 2.2670301 -0.0320882 -0.3822006 3.4865733 + 7 8 9 + 1 0.5790871 2.0982848 -2.4984088 + 2 -1.0593502 -2.3785147 2.9335977 + 3 -3.4646171 1.9807880 -1.5065604 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249329 0.0655512 -0.0510569 -0.0072464 0.0297438 -0.0788351 + 2 -0.1648471 0.0518806 0.1052153 0.0201399 -0.0116099 -0.0061218 + 3 0.0455794 -0.0254640 -0.0213039 0.0003334 -0.0193285 -0.0548616 + 7 8 9 + 1 -0.0089290 -0.0511168 0.0769563 + 2 0.0187801 0.0539472 -0.0673843 + 3 0.0868397 -0.0537921 0.0419975 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000450 -0.0000001 0.0000526 -0.0000619 -0.0000060 0.0000398 + 2 0.0000557 0.0000150 -0.0000524 -0.0000693 -0.0000135 0.0000644 + 3 0.0000040 0.0000051 -0.0000071 0.0000004 0.0000143 0.0000162 + 7 8 9 + 1 0.0000156 0.0000077 -0.0000027 + 2 0.0000073 -0.0000172 0.0000100 + 3 -0.0000157 -0.0000192 0.0000020 + Max gradient component = 6.926E-05 + RMS gradient = 3.184E-05 + Gradient time: CPU 10.73 s wall 10.70 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0862250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3350480859 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153440 2.195634 1.371656 + C ( 5) 3.047221 3.574901 2.647430 1.386771 + O ( 6) 2.891215 4.029621 2.971067 2.172468 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.957616 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016634 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.277933 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630000645 5.75E-06 + 2 -229.4630880910 1.21E-06 + 3 -229.4630880946 1.58E-06 + 4 -229.4630881034 2.57E-07 + 5 -229.4630881048 1.61E-07 + 6 -229.4630881055 1.07E-07 + 7 -229.4630881059 3.71E-08 + 8 -229.4630881061 1.87E-08 + 9 -229.4630881062 9.46E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 57.55 s wall 59.24 s + SCF energy in the final basis set = -229.4630881062 + Total energy in the final basis set = -229.4630881062 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.549 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.338 4.387 4.878 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.775 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.277 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.704 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.255 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.694 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223840 0.070358 + 2 H 0.167035 0.099262 + 3 C -0.047949 0.330113 + 4 H 0.147886 -0.059533 + 5 C -0.416969 0.521788 + 6 O -0.283111 0.048238 + 7 H 0.184350 0.001574 + 8 H 0.182145 -0.010691 + 9 H 0.290453 -0.001109 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7593 Y 2.3048 Z 0.4085 + Tot 2.4608 + Quadrupole Moments (Debye-Ang) + XX -27.3907 XY 0.9729 YY -24.1193 + XZ -1.9320 YZ -1.0562 ZZ -24.8737 + Octopole Moments (Debye-Ang^2) + XXX 5.1053 XXY 9.7083 XYY 0.7100 + YYY -6.6830 XXZ -1.7236 XYZ 1.2234 + YYZ 0.3695 XZZ 0.5053 YZZ -0.8223 + ZZZ 0.9454 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9327 XXXY 3.5677 XXYY -70.2023 + XYYY 2.0688 YYYY -97.2052 XXXZ -0.0657 + XXYZ -3.2344 XYYZ -0.2165 YYYZ -1.7878 + XXZZ -58.3879 XYZZ -0.8355 YYZZ -22.9011 + XZZZ 0.4642 YZZZ -0.2465 ZZZZ -36.6253 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6633525 -1.5401876 -1.7941226 -0.0365710 2.5556404 5.8835402 + 2 10.3762284 -1.3894105 -8.6710968 -1.2361207 -6.5673659 7.6271506 + 3 -3.0438364 0.6103337 2.4535568 0.1681637 -1.6904217 3.5595668 + 7 8 9 + 1 0.5509057 1.3604988 -1.3163513 + 2 -0.7270447 -1.4648384 2.0524980 + 3 -2.0059922 1.0336980 -1.0850687 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6633525 -1.5401876 -1.7941226 -0.0365710 2.5556404 5.8835402 + 2 10.3762284 -1.3894105 -8.6710968 -1.2361207 -6.5673659 7.6271506 + 3 -3.0438364 0.6103337 2.4535568 0.1681637 -1.6904217 3.5595668 + 7 8 9 + 1 0.5509057 1.3604988 -1.3163513 + 2 -0.7270447 -1.4648384 2.0524980 + 3 -2.0059922 1.0336980 -1.0850687 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5486292 4.4495729 2.0976447 -0.2133092 -4.1355829 -13.2590526 + 2 -23.1037408 3.8356539 18.5612407 2.6632451 10.8065138 -13.3078735 + 3 6.6972451 -1.7619530 -4.8864623 -0.1343145 2.0601832 -7.5025789 + 7 8 9 + 1 -1.1760064 -3.7094399 4.3975442 + 2 1.8774204 4.1021632 -5.4346227 + 3 5.8853427 -3.2706829 2.9132205 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718319 -0.4010785 0.3487579 0.0379271 -0.1887511 0.6774062 + 2 1.1694458 -0.3044867 -0.8120122 -0.1233829 -0.1628938 0.1401152 + 3 -0.3237392 0.1512663 0.1844405 0.0031577 0.0293879 0.5111118 + 7 8 9 + 1 0.0558948 0.3014506 -0.6597752 + 2 -0.1095220 -0.3129600 0.5156964 + 3 -0.5020894 0.3099078 -0.3634434 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7383919 -2.5738540 -0.6011567 0.2191227 1.7389205 6.7769497 + 2 11.7229473 -2.1936175 -9.1834030 -1.3239015 -4.0646809 5.5467759 + 3 -3.3752064 1.0258324 2.2697259 -0.0373598 -0.3798102 3.4867866 + 7 8 9 + 1 0.5781650 2.0986203 -2.4983756 + 2 -1.0596222 -2.3783245 2.9338264 + 3 -3.4641114 1.9808498 -1.5067070 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7383919 -2.5738540 -0.6011567 0.2191227 1.7389205 6.7769497 + 2 11.7229473 -2.1936175 -9.1834030 -1.3239015 -4.0646809 5.5467759 + 3 -3.3752064 1.0258324 2.2697259 -0.0373598 -0.3798102 3.4867866 + 7 8 9 + 1 0.5781650 2.0986203 -2.4983756 + 2 -1.0596222 -2.3783245 2.9338264 + 3 -3.4641114 1.9808498 -1.5067070 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249404 0.0655411 -0.0511171 -0.0071732 0.0297321 -0.0788458 + 2 -0.1648578 0.0518856 0.1051794 0.0202371 -0.0116485 -0.0061358 + 3 0.0455785 -0.0254482 -0.0213627 0.0004337 -0.0193752 -0.0548634 + 7 8 9 + 1 -0.0089112 -0.0511228 0.0769565 + 2 0.0187859 0.0539429 -0.0673888 + 3 0.0868295 -0.0537935 0.0420013 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000066 -0.0000061 0.0000062 -0.0000036 -0.0000410 -0.0000023 + 2 0.0000228 0.0000249 -0.0000919 0.0000771 -0.0000753 0.0000325 + 3 0.0000417 0.0000312 -0.0001018 0.0000808 -0.0000359 0.0000229 + 7 8 9 + 1 0.0000480 0.0000070 -0.0000015 + 2 0.0000174 -0.0000168 0.0000093 + 3 -0.0000208 -0.0000207 0.0000026 + Max gradient component = 1.018E-04 + RMS gradient = 4.276E-05 + Gradient time: CPU 10.64 s wall 10.68 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0882250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3344060416 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153678 2.195281 1.371559 + C ( 5) 3.047221 3.574901 2.647430 1.387118 + O ( 6) 2.891215 4.029621 2.971067 2.172349 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958959 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016239 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278188 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4631184292 6.48E-06 + 2 -229.4630880358 1.14E-06 + 3 -229.4630880532 9.86E-07 + 4 -229.4630880584 3.64E-07 + 5 -229.4630880613 2.38E-07 + 6 -229.4630880629 1.30E-07 + 7 -229.4630880635 6.22E-08 + 8 -229.4630880637 2.89E-08 + 9 -229.4630880638 1.56E-08 + 10 -229.4630880637 1.01E-08 + 11 -229.4630880637 4.59E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 69.98 s wall 72.58 s + SCF energy in the final basis set = -229.4630880637 + Total energy in the final basis set = -229.4630880637 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.095 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.774 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.887 2.909 2.986 + 3.024 3.027 3.096 3.128 3.148 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.093 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.529 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.496 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223937 0.070264 + 2 H 0.167044 0.099199 + 3 C -0.047855 0.329796 + 4 H 0.147746 -0.059466 + 5 C -0.416857 0.522186 + 6 O -0.283151 0.048275 + 7 H 0.184197 0.001513 + 8 H 0.182309 -0.010660 + 9 H 0.290504 -0.001108 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7583 Y 2.3049 Z 0.4083 + Tot 2.4606 + Quadrupole Moments (Debye-Ang) + XX -27.3920 XY 0.9723 YY -24.1193 + XZ -1.9331 YZ -1.0565 ZZ -24.8730 + Octopole Moments (Debye-Ang^2) + XXX 5.1016 XXY 9.7064 XYY 0.7089 + YYY -6.6833 XXZ -1.7203 XYZ 1.2231 + YYZ 0.3704 XZZ 0.5039 YZZ -0.8218 + ZZZ 0.9520 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9479 XXXY 3.5648 XXYY -70.2052 + XYYY 2.0672 YYYY -97.2062 XXXZ -0.0742 + XXYZ -3.2296 XYYZ -0.2175 YYYZ -1.7835 + XXZZ -58.3858 XYZZ -0.8362 YYZZ -22.9006 + XZZZ 0.4612 YZZZ -0.2403 ZZZZ -36.6245 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6632431 -1.5402150 -1.7943018 -0.0358206 2.5550139 5.8835903 + 2 10.3761133 -1.3894137 -8.6710397 -1.2359252 -6.5675266 7.6272107 + 3 -3.0442660 0.6102857 2.4522636 0.1715912 -1.6915670 3.5591344 + 7 8 9 + 1 0.5507950 1.3605380 -1.3163567 + 2 -0.7270557 -1.4648440 2.0524808 + 3 -2.0059658 1.0336377 -1.0851138 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6632431 -1.5402150 -1.7943018 -0.0358206 2.5550139 5.8835903 + 2 10.3761133 -1.3894137 -8.6710397 -1.2359252 -6.5675266 7.6272107 + 3 -3.0442660 0.6102857 2.4522636 0.1715912 -1.6915670 3.5591344 + 7 8 9 + 1 0.5507950 1.3605380 -1.3163567 + 2 -0.7270557 -1.4648440 2.0524808 + 3 -2.0059658 1.0336377 -1.0851138 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5492055 4.4492687 2.0993373 -0.2186690 -4.1317939 -13.2589998 + 2 -23.1038532 3.8354203 18.5604113 2.6639931 10.8067237 -13.3078581 + 3 6.6977225 -1.7630031 -4.8780847 -0.1501346 2.0671627 -7.5024984 + 7 8 9 + 1 -1.1777723 -3.7081220 4.3975454 + 2 1.8767906 4.1025816 -5.4342092 + 3 5.8862632 -3.2706407 2.9132131 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718809 -0.4010614 0.3485504 0.0384724 -0.1890788 0.6774047 + 2 1.1694340 -0.3044733 -0.8118888 -0.1234622 -0.1629531 0.1401275 + 3 -0.3237099 0.1513676 0.1837560 0.0042309 0.0288443 0.5111739 + 7 8 9 + 1 0.0560198 0.3013493 -0.6597755 + 2 -0.1094554 -0.3130007 0.5156721 + 3 -0.5021294 0.3099059 -0.3634392 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7390269 -2.5735429 -0.6024429 0.2231952 1.7360775 6.7768579 + 2 11.7231831 -2.1933924 -9.1827593 -1.3247598 -4.0646584 5.5466854 + 3 -3.3753323 1.0268091 2.2633654 -0.0260065 -0.3850938 3.4870773 + 7 8 9 + 1 0.5798895 2.0973672 -2.4983746 + 2 -1.0590508 -2.3786951 2.9334474 + 3 -3.4650252 1.9808650 -1.5066591 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7390269 -2.5735429 -0.6024429 0.2231952 1.7360775 6.7768579 + 2 11.7231831 -2.1933924 -9.1827593 -1.3247598 -4.0646584 5.5466854 + 3 -3.3753323 1.0268091 2.2633654 -0.0260065 -0.3850938 3.4870773 + 7 8 9 + 1 0.5798895 2.0973672 -2.4983746 + 2 -1.0590508 -2.3786951 2.9334474 + 3 -3.4650252 1.9808650 -1.5066591 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249535 0.0655337 -0.0510753 -0.0072790 0.0297986 -0.0788432 + 2 -0.1648609 0.0518805 0.1051610 0.0202545 -0.0116411 -0.0061366 + 3 0.0455736 -0.0254695 -0.0212265 0.0002159 -0.0192731 -0.0548750 + 7 8 9 + 1 -0.0089454 -0.0510988 0.0769559 + 2 0.0187737 0.0539509 -0.0673820 + 3 0.0868485 -0.0537933 0.0419995 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000081 -0.0000170 0.0000676 -0.0001009 0.0000173 0.0000100 + 2 0.0000163 0.0000214 -0.0001155 0.0001003 -0.0000555 0.0000289 + 3 -0.0000121 -0.0000102 0.0000737 -0.0001030 0.0000730 0.0000121 + 7 8 9 + 1 -0.0000134 0.0000339 -0.0000056 + 2 0.0000024 -0.0000074 0.0000091 + 3 -0.0000087 -0.0000254 0.0000005 + Max gradient component = 1.155E-04 + RMS gradient = 5.002E-05 + Gradient time: CPU 10.68 s wall 10.71 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2807988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3395542330 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.046304 3.573930 2.646437 1.385990 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378101 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098362 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.092554 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.932730 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630117520 2.01E-05 + 2 -229.4630876890 2.68E-06 + 3 -229.4630877817 1.50E-06 + 4 -229.4630878038 7.00E-07 + 5 -229.4630878139 3.65E-07 + 6 -229.4630878187 2.13E-07 + 7 -229.4630878197 1.12E-07 + 8 -229.4630878200 4.41E-08 + 9 -229.4630878201 2.19E-08 + 10 -229.4630878200 9.03E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 64.46 s wall 66.42 s + SCF energy in the final basis set = -229.4630878200 + Total energy in the final basis set = -229.4630878200 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.809 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.488 + 1.554 1.605 1.622 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.965 3.007 + 3.016 3.084 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.352 3.435 3.445 3.493 3.522 + 3.550 3.623 3.668 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.338 4.387 4.879 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.488 5.514 5.711 5.775 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.292 7.426 7.503 7.557 24.134 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.609 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.277 1.295 1.329 1.377 1.415 1.436 1.458 1.471 + 1.502 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.247 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.909 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.481 3.526 + 3.530 3.592 3.652 3.695 3.739 3.798 3.799 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.354 4.403 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.454 5.496 5.529 5.694 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.496 7.549 24.140 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223797 0.070502 + 2 H 0.167086 0.099442 + 3 C -0.047815 0.330613 + 4 H 0.147990 -0.059542 + 5 C -0.416962 0.520934 + 6 O -0.283207 0.048159 + 7 H 0.184175 0.001620 + 8 H 0.182101 -0.010610 + 9 H 0.290428 -0.001117 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7626 Y 2.3046 Z 0.4083 + Tot 2.4616 + Quadrupole Moments (Debye-Ang) + XX -27.3906 XY 0.9740 YY -24.1201 + XZ -1.9334 YZ -1.0563 ZZ -24.8746 + Octopole Moments (Debye-Ang^2) + XXX 5.0976 XXY 9.7052 XYY 0.7112 + YYY -6.6848 XXZ -1.7192 XYZ 1.2212 + YYZ 0.3705 XZZ 0.5023 YZZ -0.8235 + ZZZ 0.9478 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.8449 XXXY 3.5580 XXYY -70.1919 + XYYY 2.0691 YYYY -97.2111 XXXZ -0.0802 + XXYZ -3.2292 XYYZ -0.2200 YYYZ -1.7841 + XXZZ -58.3736 XYZZ -0.8366 YYZZ -22.9033 + XZZZ 0.4584 YZZZ -0.2441 ZZZZ -36.6309 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6640233 -1.5402685 -1.7952768 -0.0372861 2.5518160 5.8886648 + 2 10.3766908 -1.3894297 -8.6710211 -1.2364649 -6.5683991 7.6264583 + 3 -3.0440575 0.6103285 2.4530982 0.1701914 -1.6903968 3.5591485 + 7 8 9 + 1 0.5520720 1.3605029 -1.3162009 + 2 -0.7269754 -1.4635702 2.0527112 + 3 -2.0055678 1.0323529 -1.0850973 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6640233 -1.5402685 -1.7952768 -0.0372861 2.5518160 5.8886648 + 2 10.3766908 -1.3894297 -8.6710211 -1.2364649 -6.5683991 7.6264583 + 3 -3.0440575 0.6103285 2.4530982 0.1701914 -1.6903968 3.5591485 + 7 8 9 + 1 0.5520720 1.3605029 -1.3162009 + 2 -0.7269754 -1.4635702 2.0527112 + 3 -2.0055678 1.0323529 -1.0850973 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5510632 4.4492430 2.0945181 -0.2063334 -4.1194624 -13.2722223 + 2 -23.1067489 3.8356809 18.5632957 2.6656355 10.8066999 -13.3055683 + 3 6.6977973 -1.7624831 -4.8820111 -0.1441280 2.0628637 -7.5034631 + 7 8 9 + 1 -1.1831315 -3.7110156 4.3973409 + 2 1.8770408 4.0976577 -5.4336934 + 3 5.8839033 -3.2667277 2.9142488 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1719211 -0.4010396 0.3491570 0.0372597 -0.1899250 0.6781415 + 2 1.1696073 -0.3044913 -0.8122029 -0.1235637 -0.1630225 0.1399842 + 3 -0.3237476 0.1513151 0.1840568 0.0038524 0.0292221 0.5112473 + 7 8 9 + 1 0.0565361 0.3015887 -0.6597973 + 2 -0.1094600 -0.3124816 0.5156304 + 3 -0.5019129 0.3095099 -0.3635431 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7400508 -2.5734906 -0.5973914 0.2135570 1.7280290 6.7842658 + 2 11.7252972 -2.1936307 -9.1852833 -1.3257984 -4.0639710 5.5452827 + 3 -3.3755431 1.0263127 2.2661290 -0.0302463 -0.3821407 3.4879279 + 7 8 9 + 1 0.5835220 2.0998482 -2.4982894 + 2 -1.0593571 -2.3753189 2.9327794 + 3 -3.4632040 1.9783691 -1.5076046 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7400508 -2.5734906 -0.5973914 0.2135570 1.7280290 6.7842658 + 2 11.7252972 -2.1936307 -9.1852833 -1.3257984 -4.0639710 5.5452827 + 3 -3.3755431 1.0263127 2.2661290 -0.0302463 -0.3821407 3.4879279 + 7 8 9 + 1 0.5835220 2.0998482 -2.4982894 + 2 -1.0593571 -2.3753189 2.9327794 + 3 -3.4632040 1.9783691 -1.5076046 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249613 0.0655334 -0.0512152 -0.0070297 0.0299264 -0.0789471 + 2 -0.1648983 0.0518854 0.1052244 0.0202744 -0.0116476 -0.0061034 + 3 0.0455828 -0.0254587 -0.0212849 0.0002905 -0.0193411 -0.0548881 + 7 8 9 + 1 -0.0090376 -0.0511475 0.0769560 + 2 0.0187776 0.0538544 -0.0673669 + 3 0.0867985 -0.0537176 0.0420187 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000294 -0.0000223 -0.0002082 0.0001674 0.0003841 -0.0000973 + 2 -0.0000518 0.0000145 0.0000128 0.0000830 -0.0003402 0.0000535 + 3 0.0000317 0.0000144 -0.0000120 -0.0000400 0.0002071 -0.0000275 + 7 8 9 + 1 -0.0000390 -0.0002234 0.0000092 + 2 0.0000260 0.0001415 0.0000607 + 3 0.0000172 -0.0002134 0.0000225 + Max gradient component = 3.841E-04 + RMS gradient = 1.397E-04 + Gradient time: CPU 10.64 s wall 10.70 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2827988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3298964884 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.048139 3.575872 2.648423 1.387898 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378004 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098142 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091393 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933406 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4632079521 3.81E-05 + 2 -229.4630873723 5.14E-06 + 3 -229.4630876592 2.92E-06 + 4 -229.4630877306 1.38E-06 + 5 -229.4630877582 6.68E-07 + 6 -229.4630877718 5.19E-07 + 7 -229.4630877756 1.82E-07 + 8 -229.4630877767 5.15E-08 + 9 -229.4630877768 2.31E-08 + 10 -229.4630877769 8.98E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 64.69 s wall 67.24 s + SCF energy in the final basis set = -229.4630877769 + Total energy in the final basis set = -229.4630877769 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.284 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.015 + 2.085 2.211 2.239 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.162 3.209 3.239 + 3.284 3.314 3.340 3.351 3.435 3.445 3.493 3.522 + 3.549 3.623 3.669 3.730 3.762 3.783 3.807 3.881 + 3.963 4.004 4.029 4.075 4.085 4.096 4.192 4.225 + 4.251 4.339 4.388 4.876 4.927 4.980 5.001 5.079 + 5.082 5.130 5.145 5.203 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.774 5.899 6.193 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.427 7.503 7.557 24.136 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.649 1.721 1.829 1.946 1.979 + 2.021 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.887 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.255 3.309 3.355 3.365 3.379 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.405 4.915 4.939 4.998 5.011 + 5.075 5.093 5.138 5.151 5.215 5.259 5.298 5.344 + 5.361 5.453 5.496 5.530 5.695 5.776 5.893 6.186 + 6.383 6.495 6.759 6.821 6.885 6.975 7.073 7.097 + 7.124 7.158 7.294 7.420 7.496 7.548 24.142 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223981 0.070121 + 2 H 0.166994 0.099019 + 3 C -0.047990 0.329293 + 4 H 0.147643 -0.059456 + 5 C -0.416864 0.523042 + 6 O -0.283055 0.048355 + 7 H 0.184372 0.001467 + 8 H 0.182354 -0.010741 + 9 H 0.290528 -0.001100 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7551 Y 2.3051 Z 0.4085 + Tot 2.4597 + Quadrupole Moments (Debye-Ang) + XX -27.3922 XY 0.9712 YY -24.1184 + XZ -1.9317 YZ -1.0564 ZZ -24.8720 + Octopole Moments (Debye-Ang^2) + XXX 5.1093 XXY 9.7095 XYY 0.7077 + YYY -6.6814 XXZ -1.7247 XYZ 1.2253 + YYZ 0.3694 XZZ 0.5068 YZZ -0.8206 + ZZZ 0.9496 + Hexadecapole Moments (Debye-Ang^3) + XXXX -328.0358 XXXY 3.5745 XXYY -70.2156 + XYYY 2.0669 YYYY -97.2003 XXXZ -0.0597 + XXYZ -3.2348 XYYZ -0.2141 YYYZ -1.7872 + XXZZ -58.4001 XYZZ -0.8352 YYZZ -22.8985 + XZZZ 0.4670 YZZZ -0.2427 ZZZZ -36.6189 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6625730 -1.5401342 -1.7931502 -0.0351072 2.5588483 5.8784644 + 2 10.3756517 -1.3893944 -8.6711149 -1.2355834 -6.5664810 7.6278926 + 3 -3.0440449 0.6102909 2.4527227 0.1695648 -1.6915954 3.5595498 + 7 8 9 + 1 0.5496275 1.3605313 -1.3165068 + 2 -0.7271245 -1.4661136 2.0522675 + 3 -2.0063870 1.0349843 -1.0850852 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6625730 -1.5401342 -1.7931502 -0.0351072 2.5588483 5.8784644 + 2 10.3756517 -1.3893944 -8.6711149 -1.2355834 -6.5664810 7.6278926 + 3 -3.0440449 0.6102909 2.4527227 0.1695648 -1.6915954 3.5595498 + 7 8 9 + 1 0.5496275 1.3605313 -1.3165068 + 2 -0.7271245 -1.4661136 2.0522675 + 3 -2.0063870 1.0349843 -1.0850852 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5467719 4.4496006 2.1024692 -0.2256506 -4.1479096 -13.2458352 + 2 -23.1008487 3.8353940 18.5583559 2.6616115 10.8065135 -13.3101480 + 3 6.6971704 -1.7624728 -4.8825413 -0.1403210 2.0644812 -7.5016028 + 7 8 9 + 1 -1.1706533 -3.7065419 4.3977489 + 2 1.8771703 4.1070886 -5.4351371 + 3 5.8876986 -3.2745945 2.9121823 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1717916 -0.4011007 0.3481512 0.0391407 -0.1879050 0.6766698 + 2 1.1692725 -0.3044688 -0.8116979 -0.1232820 -0.1628229 0.1402577 + 3 -0.3237014 0.1513189 0.1841400 0.0035360 0.0290100 0.5110375 + 7 8 9 + 1 0.0553788 0.3012103 -0.6597535 + 2 -0.1095175 -0.3134792 0.5157380 + 3 -0.5023053 0.3103035 -0.3633393 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7373678 -2.5739080 -0.6062110 0.2287672 1.7469554 6.7695478 + 2 11.7208358 -2.1933796 -9.1808793 -1.3228691 -4.0653568 5.5481741 + 3 -3.3749955 1.0263286 2.2669668 -0.0331211 -0.3827600 3.4859282 + 7 8 9 + 1 0.5745392 2.0961384 -2.4984613 + 2 -1.0593167 -2.3817016 2.9344931 + 3 -3.4659318 1.9833440 -1.5057592 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7373678 -2.5739080 -0.6062110 0.2287672 1.7469554 6.7695478 + 2 11.7208358 -2.1933796 -9.1808793 -1.3228691 -4.0653568 5.5481741 + 3 -3.3749955 1.0263286 2.2669668 -0.0331211 -0.3827600 3.4859282 + 7 8 9 + 1 0.5745392 2.0961384 -2.4984613 + 2 -1.0593167 -2.3817016 2.9344931 + 3 -3.4659318 1.9833440 -1.5057592 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249326 0.0655414 -0.0509772 -0.0074227 0.0296047 -0.0787421 + 2 -0.1648203 0.0518807 0.1051159 0.0202173 -0.0116423 -0.0061690 + 3 0.0455693 -0.0254589 -0.0213044 0.0003592 -0.0193070 -0.0548502 + 7 8 9 + 1 -0.0088191 -0.0510741 0.0769564 + 2 0.0187821 0.0540394 -0.0674038 + 3 0.0868793 -0.0538693 0.0419820 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000280 -0.0000008 0.0002819 -0.0002726 -0.0004062 0.0001048 + 2 0.0000911 0.0000318 -0.0002203 0.0000943 0.0002105 0.0000074 + 3 -0.0000021 0.0000066 -0.0000162 0.0000179 -0.0001712 0.0000626 + 7 8 9 + 1 0.0000731 0.0002641 -0.0000163 + 2 -0.0000063 -0.0001663 -0.0000423 + 3 -0.0000462 0.0001680 -0.0000194 + Max gradient component = 4.062E-04 + RMS gradient = 1.504E-04 + Gradient time: CPU 10.61 s wall 10.71 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6320872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3223245816 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047619 3.574736 2.647459 1.386700 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.379014 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098074 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091407 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.934009 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630682713 3.60E-05 + 2 -229.4630871058 5.99E-06 + 3 -229.4630872423 6.02E-06 + 4 -229.4630873703 1.32E-06 + 5 -229.4630873909 5.41E-07 + 6 -229.4630874018 4.72E-07 + 7 -229.4630874050 1.70E-07 + 8 -229.4630874058 4.39E-08 + 9 -229.4630874058 1.84E-08 + 10 -229.4630874058 4.37E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 65.09 s wall 67.01 s + SCF energy in the final basis set = -229.4630874058 + Total energy in the final basis set = -229.4630874058 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.158 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.486 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.359 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.941 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.369 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.015 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.162 3.209 3.239 + 3.284 3.315 3.340 3.352 3.435 3.445 3.493 3.522 + 3.549 3.623 3.669 3.730 3.762 3.783 3.807 3.881 + 3.963 4.005 4.030 4.075 4.086 4.096 4.192 4.225 + 4.251 4.339 4.387 4.878 4.927 4.980 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.488 5.514 5.711 5.773 5.897 6.192 6.374 + 6.493 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.292 7.426 7.503 7.557 24.134 24.290 49.752 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.151 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.006 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.277 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.978 + 2.021 2.088 2.207 2.247 2.285 2.417 2.445 2.461 + 2.525 2.704 2.739 2.785 2.865 2.886 2.909 2.986 + 3.024 3.027 3.096 3.128 3.148 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.481 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.263 4.355 4.404 4.915 4.939 4.998 5.011 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.529 5.694 5.774 5.891 6.186 + 6.383 6.493 6.759 6.821 6.885 6.974 7.073 7.097 + 7.124 7.158 7.294 7.419 7.496 7.548 24.140 24.294 + 49.755 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223762 0.070501 + 2 H 0.167095 0.099299 + 3 C -0.047800 0.330190 + 4 H 0.147803 -0.059605 + 5 C -0.416662 0.521780 + 6 O -0.283826 0.048078 + 7 H 0.184375 0.001505 + 8 H 0.182340 -0.010630 + 9 H 0.290437 -0.001118 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7621 Y 2.3083 Z 0.4089 + Tot 2.4650 + Quadrupole Moments (Debye-Ang) + XX -27.3879 XY 0.9679 YY -24.1189 + XZ -1.9334 YZ -1.0573 ZZ -24.8718 + Octopole Moments (Debye-Ang^2) + XXX 5.1122 XXY 9.7153 XYY 0.7129 + YYY -6.6928 XXZ -1.7228 XYZ 1.2235 + YYZ 0.3686 XZZ 0.5039 YZZ -0.8234 + ZZZ 0.9523 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9000 XXXY 3.5628 XXYY -70.2008 + XYYY 2.0798 YYYY -97.2424 XXXZ -0.0729 + XXYZ -3.2368 XYYZ -0.2160 YYYZ -1.7914 + XXZZ -58.3788 XYZZ -0.8345 YYZZ -22.9061 + XZZZ 0.4575 YZZZ -0.2471 ZZZZ -36.6152 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6627783 -1.5402190 -1.7941657 -0.0366359 2.5543666 5.8828492 + 2 10.3764209 -1.3893783 -8.6705261 -1.2355063 -6.5604933 7.6180692 + 3 -3.0440485 0.6103129 2.4529048 0.1699579 -1.6877310 3.5553671 + 7 8 9 + 1 0.5509247 1.3617907 -1.3161324 + 2 -0.7259015 -1.4647891 2.0521046 + 3 -2.0066399 1.0349510 -1.0850744 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6627783 -1.5402190 -1.7941657 -0.0366359 2.5543666 5.8828492 + 2 10.3764209 -1.3893783 -8.6705261 -1.2355063 -6.5604933 7.6180692 + 3 -3.0440485 0.6103129 2.4529048 0.1699579 -1.6877310 3.5553671 + 7 8 9 + 1 0.5509247 1.3617907 -1.3161324 + 2 -0.7259015 -1.4647891 2.0521046 + 3 -2.0066399 1.0349510 -1.0850744 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5477458 4.4498423 2.0972668 -0.2124312 -4.1327651 -13.2581066 + 2 -23.1061778 3.8354122 18.5625778 2.6604368 10.8070206 -13.2963479 + 3 6.6980489 -1.7626403 -4.8826139 -0.1426415 2.0585784 -7.4953035 + 7 8 9 + 1 -1.1766306 -3.7120387 4.3971172 + 2 1.8703944 4.1000381 -5.4333542 + 3 5.8881999 -3.2747563 2.9131283 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718475 -0.4011096 0.3487862 0.0378770 -0.1890869 0.6773742 + 2 1.1696364 -0.3044842 -0.8121951 -0.1231684 -0.1632181 0.1395619 + 3 -0.3237813 0.1513360 0.1841323 0.0037333 0.0292789 0.5107718 + 7 8 9 + 1 0.0559558 0.3017868 -0.6597359 + 2 -0.1088755 -0.3127977 0.5155408 + 3 -0.5023674 0.3103320 -0.3634355 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7380603 -2.5740629 -0.6007990 0.2183904 1.7374195 6.7767535 + 2 11.7249793 -2.1934166 -9.1850905 -1.3219221 -4.0709267 5.5443040 + 3 -3.3757789 1.0264634 2.2668545 -0.0313861 -0.3807718 3.4839131 + 7 8 9 + 1 0.5787203 2.0998476 -2.4982090 + 2 -1.0543644 -2.3765966 2.9330337 + 3 -3.4661543 1.9834909 -1.5066308 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7380603 -2.5740629 -0.6007990 0.2183904 1.7374195 6.7767535 + 2 11.7249793 -2.1934166 -9.1850905 -1.3219221 -4.0709267 5.5443040 + 3 -3.3757789 1.0264634 2.2668545 -0.0313861 -0.3807718 3.4839131 + 7 8 9 + 1 0.5787203 2.0998476 -2.4982090 + 2 -1.0543644 -2.3765966 2.9330337 + 3 -3.4661543 1.9834909 -1.5066308 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249439 0.0655462 -0.0511279 -0.0071494 0.0297785 -0.0788495 + 2 -0.1648992 0.0518824 0.1052256 0.0201968 -0.0115071 -0.0060908 + 3 0.0455882 -0.0254622 -0.0213014 0.0003155 -0.0193277 -0.0548269 + 7 8 9 + 1 -0.0089234 -0.0511766 0.0769582 + 2 0.0186576 0.0539087 -0.0673741 + 3 0.0868868 -0.0538743 0.0420021 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000036 -0.0000030 -0.0000397 0.0000508 -0.0002874 0.0000209 + 2 -0.0000405 0.0000155 -0.0000083 0.0000368 0.0008754 -0.0005036 + 3 0.0000284 0.0000098 -0.0000238 -0.0000209 0.0000269 -0.0000784 + 7 8 9 + 1 0.0000468 0.0002099 -0.0000019 + 2 -0.0000894 -0.0002367 -0.0000492 + 3 -0.0000751 0.0001432 -0.0000103 + Max gradient component = 8.754E-04 + RMS gradient = 2.159E-04 + Gradient time: CPU 10.62 s wall 10.69 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6300872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3471459450 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.046824 3.575066 2.647401 1.387189 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.377090 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098430 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.092539 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.932127 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630091524 6.20E-05 + 2 -229.4630864662 1.16E-05 + 3 -229.4630866488 1.24E-05 + 4 -229.4630871287 1.88E-06 + 5 -229.4630871461 7.14E-07 + 6 -229.4630871515 4.83E-07 + 7 -229.4630871553 2.02E-07 + 8 -229.4630871563 8.94E-08 + 9 -229.4630871565 2.33E-08 + 10 -229.4630871565 5.46E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 64.50 s wall 66.04 s + SCF energy in the final basis set = -229.4630871565 + Total energy in the final basis set = -229.4630871565 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.488 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.085 2.211 2.239 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.314 3.340 3.351 3.436 3.445 3.493 3.522 + 3.550 3.623 3.668 3.730 3.763 3.782 3.807 3.879 + 3.963 4.005 4.030 4.075 4.085 4.095 4.192 4.225 + 4.250 4.338 4.387 4.877 4.927 4.978 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.776 5.900 6.193 6.374 + 6.497 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.136 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.122 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.502 1.559 1.609 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.028 3.096 3.128 3.149 3.173 3.177 3.237 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.592 3.652 3.696 3.739 3.797 3.800 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.261 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.259 5.298 5.344 + 5.361 5.453 5.497 5.530 5.695 5.778 5.894 6.186 + 6.383 6.497 6.759 6.821 6.885 6.974 7.073 7.098 + 7.125 7.159 7.294 7.420 7.496 7.549 24.142 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.224016 0.070121 + 2 H 0.166984 0.099161 + 3 C -0.048005 0.329716 + 4 H 0.147830 -0.059393 + 5 C -0.417165 0.522195 + 6 O -0.282435 0.048436 + 7 H 0.184172 0.001583 + 8 H 0.182115 -0.010721 + 9 H 0.290520 -0.001099 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7556 Y 2.3014 Z 0.4079 + Tot 2.4564 + Quadrupole Moments (Debye-Ang) + XX -27.3949 XY 0.9773 YY -24.1196 + XZ -1.9317 YZ -1.0554 ZZ -24.8749 + Octopole Moments (Debye-Ang^2) + XXX 5.0947 XXY 9.6994 XYY 0.7060 + YYY -6.6735 XXZ -1.7211 XYZ 1.2230 + YYZ 0.3713 XZZ 0.5053 YZZ -0.8207 + ZZZ 0.9451 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9806 XXXY 3.5697 XXYY -70.2068 + XYYY 2.0563 YYYY -97.1691 XXXZ -0.0670 + XXYZ -3.2272 XYYZ -0.2181 YYYZ -1.7799 + XXZZ -58.3949 XYZZ -0.8372 YYZZ -22.8957 + XZZZ 0.4679 YZZZ -0.2397 ZZZZ -36.6346 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6638174 -1.5401837 -1.7942595 -0.0357545 2.5562847 5.8842835 + 2 10.3759206 -1.3894459 -8.6716100 -1.2365399 -6.5744219 7.6363099 + 3 -3.0440539 0.6103065 2.4529158 0.1697973 -1.6942732 3.5633450 + 7 8 9 + 1 0.5507756 1.3592473 -1.3165760 + 2 -0.7281971 -1.4648905 2.0528747 + 3 -2.0053152 1.0323859 -1.0851082 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6638174 -1.5401837 -1.7942595 -0.0357545 2.5562847 5.8842835 + 2 10.3759206 -1.3894459 -8.6716100 -1.2365399 -6.5744219 7.6363099 + 3 -3.0440539 0.6103065 2.4529158 0.1697973 -1.6942732 3.5633450 + 7 8 9 + 1 0.5507756 1.3592473 -1.3165760 + 2 -0.7281971 -1.4648905 2.0528747 + 3 -2.0053152 1.0323859 -1.0851082 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5500943 4.4490009 2.0997213 -0.2195666 -4.1346047 -13.2599497 + 2 -23.1014141 3.8356653 18.5590623 2.6667981 10.8062513 -13.3193898 + 3 6.6969203 -1.7623073 -4.8819519 -0.1418037 2.0687970 -7.5097925 + 7 8 9 + 1 -1.1771514 -3.7055181 4.3979741 + 2 1.8838097 4.1046939 -5.4354768 + 3 5.8833919 -3.2665625 2.9133089 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718657 -0.4010306 0.3485215 0.0385249 -0.1887434 0.6774369 + 2 1.1692430 -0.3044762 -0.8117046 -0.1236763 -0.1626304 0.1406786 + 3 -0.3236680 0.1512973 0.1840657 0.0036549 0.0289517 0.5115145 + 7 8 9 + 1 0.0559591 0.3010126 -0.6598152 + 2 -0.1101010 -0.3131613 0.5158281 + 3 -0.5018498 0.3094812 -0.3634475 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7393633 -2.5733353 -0.6028053 0.2239437 1.7375744 6.7770558 + 2 11.7211497 -2.1935961 -9.1810617 -1.3267361 -4.0584267 5.5491513 + 3 -3.3747609 1.0261703 2.2662538 -0.0319840 -0.3841469 3.4899591 + 7 8 9 + 1 0.5793376 2.0961348 -2.4985423 + 2 -1.0643041 -2.3804145 2.9342384 + 3 -3.4629720 1.9782191 -1.5067385 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7393633 -2.5733353 -0.6028053 0.2239437 1.7375744 6.7770558 + 2 11.7211497 -2.1935961 -9.1810617 -1.3267361 -4.0584267 5.5491513 + 3 -3.3747609 1.0261703 2.2662538 -0.0319840 -0.3841469 3.4899591 + 7 8 9 + 1 0.5793376 2.0961348 -2.4985423 + 2 -1.0643041 -2.3804145 2.9342384 + 3 -3.4629720 1.9782191 -1.5067385 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249501 0.0655286 -0.0510643 -0.0073032 0.0297525 -0.0788396 + 2 -0.1648194 0.0518838 0.1051145 0.0202947 -0.0117821 -0.0061816 + 3 0.0455640 -0.0254553 -0.0212882 0.0003343 -0.0193201 -0.0549118 + 7 8 9 + 1 -0.0089333 -0.0510450 0.0769542 + 2 0.0189019 0.0539850 -0.0673967 + 3 0.0867909 -0.0537125 0.0419987 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000020 -0.0000201 0.0001137 -0.0001557 0.0002633 -0.0000131 + 2 0.0000798 0.0000309 -0.0001995 0.0001405 -0.0010098 0.0005683 + 3 0.0000014 0.0000114 -0.0000048 -0.0000013 0.0000085 0.0001143 + 7 8 9 + 1 -0.0000124 -0.0001684 -0.0000053 + 2 0.0001094 0.0002126 0.0000678 + 3 0.0000458 -0.0001887 0.0000134 + Max gradient component = 1.010E-03 + RMS gradient = 2.478E-04 + Gradient time: CPU 10.65 s wall 10.68 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1548596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3315299137 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047217 3.575077 2.647546 1.387118 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378322 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.097274 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.092559 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933042 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4631763011 4.26E-05 + 2 -229.4630868531 7.44E-06 + 3 -229.4630869622 7.40E-06 + 4 -229.4630871345 1.43E-06 + 5 -229.4630871420 4.06E-07 + 6 -229.4630871435 3.09E-07 + 7 -229.4630871445 1.08E-07 + 8 -229.4630871450 5.23E-08 + 9 -229.4630871452 2.64E-08 + 10 -229.4630871453 1.08E-08 + 11 -229.4630871453 6.63E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 69.97 s wall 72.92 s + SCF energy in the final basis set = -229.4630871453 + Total energy in the final basis set = -229.4630871453 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.809 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.718 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.762 3.783 3.807 3.879 + 3.963 4.005 4.030 4.075 4.085 4.095 4.192 4.226 + 4.251 4.339 4.387 4.877 4.927 4.980 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.488 5.515 5.711 5.774 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.649 1.721 1.829 1.946 1.978 + 2.022 2.088 2.207 2.247 2.285 2.417 2.445 2.461 + 2.525 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.127 3.149 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.818 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.255 4.261 4.355 4.404 4.915 4.939 4.998 5.011 + 5.075 5.092 5.138 5.151 5.215 5.259 5.298 5.344 + 5.361 5.454 5.496 5.530 5.694 5.775 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.496 7.549 24.141 24.294 + 49.755 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223890 0.070287 + 2 H 0.167053 0.099210 + 3 C -0.047880 0.329839 + 4 H 0.147725 -0.059506 + 5 C -0.416824 0.522247 + 6 O -0.283262 0.048224 + 7 H 0.184431 0.001530 + 8 H 0.182211 -0.010719 + 9 H 0.290434 -0.001113 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7590 Y 2.3056 Z 0.4101 + Tot 2.4617 + Quadrupole Moments (Debye-Ang) + XX -27.3923 XY 0.9724 YY -24.1196 + XZ -1.9351 YZ -1.0544 ZZ -24.8708 + Octopole Moments (Debye-Ang^2) + XXX 5.1074 XXY 9.7071 XYY 0.7108 + YYY -6.6827 XXZ -1.7231 XYZ 1.2204 + YYZ 0.3665 XZZ 0.5011 YZZ -0.8190 + ZZZ 0.9396 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9549 XXXY 3.5704 XXYY -70.2079 + XYYY 2.0700 YYYY -97.2125 XXXZ -0.0623 + XXYZ -3.2302 XYYZ -0.2138 YYYZ -1.7876 + XXZZ -58.3812 XYZZ -0.8396 YYZZ -22.8968 + XZZZ 0.4735 YZZZ -0.2463 ZZZZ -36.6207 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6633040 -1.5401825 -1.7940249 -0.0358818 2.5559246 5.8833646 + 2 10.3761736 -1.3894089 -8.6710735 -1.2359431 -6.5641696 7.6231884 + 3 -3.0435762 0.6103431 2.4534315 0.1704500 -1.6944341 3.5633668 + 7 8 9 + 1 0.5512606 1.3592035 -1.3163600 + 2 -0.7277137 -1.4635594 2.0525062 + 3 -2.0083521 1.0336300 -1.0848591 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6633040 -1.5401825 -1.7940249 -0.0358818 2.5559246 5.8833646 + 2 10.3761736 -1.3894089 -8.6710735 -1.2359431 -6.5641696 7.6231884 + 3 -3.0435762 0.6103431 2.4534315 0.1704500 -1.6944341 3.5633668 + 7 8 9 + 1 0.5512606 1.3592035 -1.3163600 + 2 -0.7277137 -1.4635594 2.0525062 + 3 -2.0083521 1.0336300 -1.0848591 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5485894 4.4495055 2.0992872 -0.2182930 -4.1335914 -13.2600441 + 2 -23.1037302 3.8354409 18.5607447 2.6635439 10.8006378 -13.3014727 + 3 6.6965624 -1.7629238 -4.8817330 -0.1467303 2.0812912 -7.5161071 + 7 8 9 + 1 -1.1774463 -3.7057604 4.3977530 + 2 1.8800120 4.0980279 -5.4332043 + 3 5.8901238 -3.2734930 2.9130098 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718298 -0.4010854 0.3485668 0.0384127 -0.1888452 0.6775059 + 2 1.1694368 -0.3044733 -0.8119407 -0.1234151 -0.1626669 0.1397803 + 3 -0.3237259 0.1513495 0.1840136 0.0040044 0.0283972 0.5119470 + 7 8 9 + 1 0.0560321 0.3010543 -0.6598114 + 2 -0.1097823 -0.3125291 0.5155902 + 3 -0.5026381 0.3101141 -0.3634616 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7384012 -2.5737869 -0.6026797 0.2229424 1.7369271 6.7779967 + 2 11.7229943 -2.1934192 -9.1830011 -1.3243375 -4.0621932 5.5444907 + 3 -3.3748323 1.0266973 2.2655809 -0.0280459 -0.3950094 3.4956425 + 7 8 9 + 1 0.5791776 2.0963676 -2.4985435 + 2 -1.0613858 -2.3756653 2.9325171 + 3 -3.4666383 1.9832864 -1.5066812 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7384012 -2.5737869 -0.6026797 0.2229424 1.7369271 6.7779967 + 2 11.7229943 -2.1934192 -9.1830011 -1.3243375 -4.0621932 5.5444907 + 3 -3.3748323 1.0266973 2.2655809 -0.0280459 -0.3950094 3.4956425 + 7 8 9 + 1 0.5791776 2.0963676 -2.4985435 + 2 -1.0613858 -2.3756653 2.9325171 + 3 -3.4666383 1.9832864 -1.5066812 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249416 0.0655400 -0.0510757 -0.0072682 0.0297617 -0.0788679 + 2 -0.1648585 0.0518814 0.1051684 0.0202449 -0.0116637 -0.0061077 + 3 0.0455765 -0.0254659 -0.0212715 0.0002562 -0.0191763 -0.0550045 + 7 8 9 + 1 -0.0089399 -0.0510527 0.0769611 + 2 0.0188346 0.0538631 -0.0673624 + 3 0.0869277 -0.0538443 0.0420021 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000041 -0.0000092 0.0000737 -0.0000879 0.0001767 -0.0000448 + 2 0.0000159 0.0000209 -0.0001022 0.0000931 -0.0000556 -0.0001210 + 3 0.0000045 0.0000001 0.0000215 -0.0000656 0.0010686 -0.0001554 + 7 8 9 + 1 0.0000841 -0.0001877 -0.0000008 + 2 -0.0000352 0.0001373 0.0000467 + 3 -0.0005770 -0.0003067 0.0000100 + Max gradient component = 1.069E-03 + RMS gradient = 2.543E-04 + Gradient time: CPU 10.66 s wall 10.68 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1528596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3379209363 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047226 3.574725 2.647314 1.386771 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.377783 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.099230 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091388 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933094 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4629977161 4.62E-05 + 2 -229.4630868877 7.24E-06 + 3 -229.4630871628 3.41E-06 + 4 -229.4630872068 1.45E-06 + 5 -229.4630872142 4.10E-07 + 6 -229.4630872162 1.56E-07 + 7 -229.4630872168 1.09E-07 + 8 -229.4630872172 5.77E-08 + 9 -229.4630872176 3.55E-08 + 10 -229.4630872178 1.60E-08 + 11 -229.4630872178 6.82E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 70.58 s wall 72.63 s + SCF energy in the final basis set = -229.4630872178 + Total energy in the final basis set = -229.4630872178 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.381 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.239 2.284 2.407 2.439 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.436 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.782 3.806 3.881 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.338 4.387 4.878 4.927 4.979 5.001 5.079 + 5.082 5.129 5.145 5.202 5.242 5.295 5.349 5.369 + 5.444 5.489 5.515 5.711 5.775 5.899 6.192 6.374 + 6.496 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.427 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.502 1.558 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.416 2.445 2.462 + 2.526 2.704 2.739 2.785 2.865 2.886 2.909 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.237 + 3.255 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.797 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.253 4.263 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.497 5.529 5.695 5.776 5.893 6.186 + 6.383 6.496 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.548 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223888 0.070336 + 2 H 0.167026 0.099251 + 3 C -0.047924 0.330068 + 4 H 0.147908 -0.059494 + 5 C -0.417003 0.521727 + 6 O -0.283000 0.048290 + 7 H 0.184115 0.001557 + 8 H 0.182244 -0.010632 + 9 H 0.290522 -0.001105 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7587 Y 2.3041 Z 0.4067 + Tot 2.4597 + Quadrupole Moments (Debye-Ang) + XX -27.3905 XY 0.9728 YY -24.1189 + XZ -1.9300 YZ -1.0583 ZZ -24.8759 + Octopole Moments (Debye-Ang^2) + XXX 5.0996 XXY 9.7077 XYY 0.7082 + YYY -6.6836 XXZ -1.7208 XYZ 1.2261 + YYZ 0.3734 XZZ 0.5080 YZZ -0.8251 + ZZZ 0.9578 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9256 XXXY 3.5621 XXYY -70.1996 + XYYY 2.0660 YYYY -97.1989 XXXZ -0.0775 + XXYZ -3.2339 XYYZ -0.2202 YYYZ -1.7837 + XXZZ -58.3924 XYZZ -0.8322 YYZZ -22.9050 + XZZZ 0.4519 YZZZ -0.2405 ZZZZ -36.6292 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6632914 -1.5402201 -1.7944004 -0.0365084 2.5547260 5.8837659 + 2 10.3761681 -1.3894153 -8.6710625 -1.2361037 -6.5707118 7.6311663 + 3 -3.0445262 0.6102763 2.4523889 0.1693047 -1.6875378 3.5553265 + 7 8 9 + 1 0.5504414 1.3618348 -1.3163479 + 2 -0.7263890 -1.4661244 2.0524724 + 3 -2.0036120 1.0337030 -1.0853234 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6632914 -1.5402201 -1.7944004 -0.0365084 2.5547260 5.8837659 + 2 10.3761681 -1.3894153 -8.6710625 -1.2361037 -6.5707118 7.6311663 + 3 -3.0445262 0.6102763 2.4523889 0.1693047 -1.6875378 3.5553265 + 7 8 9 + 1 0.5504414 1.3618348 -1.3163479 + 2 -0.7263890 -1.4661244 2.0524724 + 3 -2.0036120 1.0337030 -1.0853234 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5492478 4.4493398 2.0976932 -0.2136903 -4.1337910 -13.2580014 + 2 -23.1038656 3.8356393 18.5608989 2.6636964 10.8125823 -13.3142396 + 3 6.6984126 -1.7620150 -4.8828491 -0.1377179 2.0460433 -7.4889556 + 7 8 9 + 1 -1.1763377 -3.7117954 4.3973350 + 2 1.8741982 4.1067178 -5.4356276 + 3 5.8814807 -3.2678228 2.9134238 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718832 -0.4010550 0.3487417 0.0379875 -0.1889839 0.6773044 + 2 1.1694430 -0.3044873 -0.8119595 -0.1234301 -0.1631794 0.1404615 + 3 -0.3237239 0.1512830 0.1841858 0.0033841 0.0298352 0.5103378 + 7 8 9 + 1 0.0558828 0.3017449 -0.6597392 + 2 -0.1091950 -0.3134315 0.5157783 + 3 -0.5015795 0.3096985 -0.3634210 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7390200 -2.5736133 -0.6009178 0.2193787 1.7380782 6.7758048 + 2 11.7231379 -2.1935960 -9.1831541 -1.3243251 -4.0671390 5.5489589 + 3 -3.3757126 1.0259286 2.2675421 -0.0353211 -0.3698964 3.4782153 + 7 8 9 + 1 0.5788810 2.0996137 -2.4982054 + 2 -1.0572851 -2.3813545 2.9347570 + 3 -3.4624953 1.9784243 -1.5066849 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7390200 -2.5736133 -0.6009178 0.2193787 1.7380782 6.7758048 + 2 11.7231379 -2.1935960 -9.1831541 -1.3243251 -4.0671390 5.5489589 + 3 -3.3757126 1.0259286 2.2675421 -0.0353211 -0.3698964 3.4782153 + 7 8 9 + 1 0.5788810 2.0996137 -2.4982054 + 2 -1.0572851 -2.3813545 2.9347570 + 3 -3.4624953 1.9784243 -1.5066849 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249524 0.0655349 -0.0511167 -0.0071840 0.0297690 -0.0788211 + 2 -0.1648601 0.0518848 0.1051718 0.0202467 -0.0116261 -0.0061645 + 3 0.0455757 -0.0254515 -0.0213184 0.0003935 -0.0194720 -0.0547338 + 7 8 9 + 1 -0.0089168 -0.0511688 0.0769512 + 2 0.0187251 0.0540309 -0.0674083 + 3 0.0867504 -0.0537425 0.0419986 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000057 -0.0000138 -0.0000000 -0.0000165 -0.0002017 0.0000527 + 2 0.0000233 0.0000255 -0.0001054 0.0000842 -0.0000740 0.0001824 + 3 0.0000256 0.0000214 -0.0000507 0.0000432 -0.0010277 0.0001902 + 7 8 9 + 1 -0.0000492 0.0002292 -0.0000063 + 2 0.0000541 -0.0001619 -0.0000283 + 3 0.0005443 0.0002606 -0.0000069 + Max gradient component = 1.028E-03 + RMS gradient = 2.471E-04 + Gradient time: CPU 10.65 s wall 10.70 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3474783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3458454622 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.890225 4.028744 2.970160 2.171769 1.378004 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098581 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042548 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.967924 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4634989292 3.06E-05 + 2 -229.4630873936 5.10E-06 + 3 -229.4630875164 2.16E-06 + 4 -229.4630875359 5.49E-07 + 5 -229.4630875377 3.88E-07 + 6 -229.4630875386 1.15E-07 + 7 -229.4630875388 7.19E-08 + 8 -229.4630875390 3.41E-08 + 9 -229.4630875390 2.27E-08 + 10 -229.4630875391 1.11E-08 + 11 -229.4630875391 4.57E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 70.99 s wall 73.65 s + SCF energy in the final basis set = -229.4630875391 + Total energy in the final basis set = -229.4630875391 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.015 + 2.085 2.211 2.239 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.162 3.209 3.239 + 3.284 3.315 3.340 3.351 3.436 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.762 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.193 4.226 + 4.251 4.339 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.516 5.711 5.775 5.900 6.193 6.374 + 6.495 6.757 6.824 6.891 6.975 7.081 7.102 7.124 + 7.159 7.293 7.427 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.887 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.255 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.193 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.093 5.138 5.151 5.215 5.259 5.298 5.344 + 5.361 5.454 5.497 5.530 5.695 5.776 5.893 6.186 + 6.383 6.495 6.759 6.821 6.885 6.975 7.073 7.101 + 7.124 7.158 7.294 7.420 7.496 7.548 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223895 0.070320 + 2 H 0.167043 0.099211 + 3 C -0.047948 0.329889 + 4 H 0.147781 -0.059509 + 5 C -0.416888 0.522104 + 6 O -0.282925 0.048271 + 7 H 0.184252 0.001512 + 8 H 0.182266 -0.010683 + 9 H 0.290314 -0.001115 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7564 Y 2.3046 Z 0.4088 + Tot 2.4598 + Quadrupole Moments (Debye-Ang) + XX -27.3870 XY 0.9733 YY -24.1180 + XZ -1.9325 YZ -1.0569 ZZ -24.8725 + Octopole Moments (Debye-Ang^2) + XXX 5.0738 XXY 9.7034 XYY 0.6996 + YYY -6.6860 XXZ -1.7227 XYZ 1.2239 + YYZ 0.3706 XZZ 0.4975 YZZ -0.8226 + ZZZ 0.9491 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.8389 XXXY 3.5858 XXYY -70.1821 + XYYY 2.0775 YYYY -97.1982 XXXZ -0.0649 + XXYZ -3.2322 XYYZ -0.2163 YYYZ -1.7870 + XXZZ -58.3707 XYZZ -0.8316 YYZZ -22.8994 + XZZZ 0.4667 YZZZ -0.2435 ZZZZ -36.6232 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6647386 -1.5402462 -1.7949658 -0.0362453 2.5604287 5.8819269 + 2 10.3760833 -1.3894549 -8.6716546 -1.2363450 -6.5681580 7.6259078 + 3 -3.0443452 0.6103155 2.4528804 0.1698526 -1.6911939 3.5622977 + 7 8 9 + 1 0.5510922 1.3607204 -1.3179722 + 2 -0.7270365 -1.4646325 2.0552904 + 3 -2.0059660 1.0336390 -1.0874801 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6647386 -1.5402462 -1.7949658 -0.0362453 2.5604287 5.8819269 + 2 10.3760833 -1.3894549 -8.6716546 -1.2363450 -6.5681580 7.6259078 + 3 -3.0443452 0.6103155 2.4528804 0.1698526 -1.6911939 3.5622977 + 7 8 9 + 1 0.5510922 1.3607204 -1.3179722 + 2 -0.7270365 -1.4646325 2.0552904 + 3 -2.0059660 1.0336390 -1.0874801 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5514010 4.4495251 2.1003476 -0.2168935 -4.1462383 -13.2500325 + 2 -23.1038409 3.8355543 18.5623617 2.6629867 10.8085185 -13.3039264 + 3 6.6980078 -1.7625925 -4.8819531 -0.1425183 2.0628048 -7.5052413 + 7 8 9 + 1 -1.1769877 -3.7092781 4.3981564 + 2 1.8774529 4.1035771 -5.4426840 + 3 5.8860260 -3.2703915 2.9158581 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718305 -0.4010636 0.3486236 0.0382721 -0.1882709 0.6771377 + 2 1.1694405 -0.3044686 -0.8119614 -0.1233410 -0.1629445 0.1390631 + 3 -0.3237134 0.1513228 0.1840779 0.0037169 0.0292177 0.5116359 + 7 8 9 + 1 0.0559300 0.3014139 -0.6602123 + 2 -0.1095125 -0.3131165 0.5168409 + 3 -0.5021297 0.3098890 -0.3640171 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7397882 -2.5737626 -0.6028627 0.2220238 1.7442925 6.7703848 + 2 11.7231928 -2.1934893 -9.1840226 -1.3234735 -4.0658314 5.5446925 + 3 -3.3755110 1.0264228 2.2662740 -0.0313880 -0.3815129 3.4865786 + 7 8 9 + 1 0.5789136 2.0982858 -2.4974870 + 2 -1.0596723 -2.3797702 2.9383741 + 3 -3.4647834 1.9806439 -1.5067239 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7397882 -2.5737626 -0.6028627 0.2220238 1.7442925 6.7703848 + 2 11.7231928 -2.1934893 -9.1840226 -1.3234735 -4.0658314 5.5446925 + 3 -3.3755110 1.0264228 2.2662740 -0.0313880 -0.3815129 3.4865786 + 7 8 9 + 1 0.5789136 2.0982858 -2.4974870 + 2 -1.0596723 -2.3797702 2.9383741 + 3 -3.4647834 1.9806439 -1.5067239 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249399 0.0655366 -0.0510867 -0.0072440 0.0296754 -0.0787508 + 2 -0.1648604 0.0518811 0.1051749 0.0202255 -0.0116327 -0.0060389 + 3 0.0455743 -0.0254603 -0.0212897 0.0003194 -0.0193457 -0.0548829 + 7 8 9 + 1 -0.0089221 -0.0511137 0.0769653 + 2 0.0187864 0.0539770 -0.0675130 + 3 0.0868440 -0.0537895 0.0420305 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000164 -0.0000108 0.0000559 -0.0000870 -0.0001126 0.0006661 + 2 0.0000153 0.0000225 -0.0001020 0.0000528 -0.0000482 -0.0003018 + 3 0.0000124 0.0000082 -0.0000105 -0.0000173 -0.0000300 0.0003880 + 7 8 9 + 1 0.0000260 0.0000282 -0.0005496 + 2 0.0000181 0.0000348 0.0003085 + 3 -0.0000090 -0.0000091 -0.0003326 + Max gradient component = 6.661E-04 + RMS gradient = 2.141E-04 + Gradient time: CPU 10.57 s wall 10.63 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3494783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3236088083 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.892205 4.030499 2.971974 2.173048 1.378101 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098529 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.041993 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.969411 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4623576128 4.00E-05 + 2 -229.4630873758 5.90E-06 + 3 -229.4630875263 2.70E-06 + 4 -229.4630875485 1.22E-06 + 5 -229.4630875531 5.20E-07 + 6 -229.4630875542 1.75E-07 + 7 -229.4630875544 6.82E-08 + 8 -229.4630875545 1.96E-08 + 9 -229.4630875546 1.27E-08 + 10 -229.4630875547 8.02E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 64.20 s wall 66.46 s + SCF energy in the final basis set = -229.4630875547 + Total energy in the final basis set = -229.4630875547 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.175 + 0.195 0.199 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.464 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.004 4.029 4.075 4.085 4.095 4.191 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.488 5.514 5.711 5.774 5.897 6.192 6.374 + 6.495 6.757 6.823 6.891 6.974 7.081 7.096 7.124 + 7.159 7.292 7.426 7.503 7.558 24.135 24.289 49.752 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.277 1.294 1.329 1.377 1.415 1.436 1.458 1.470 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.978 + 2.022 2.088 2.207 2.247 2.285 2.417 2.445 2.461 + 2.525 2.704 2.739 2.785 2.865 2.886 2.909 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.191 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.495 5.529 5.694 5.776 5.891 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.094 + 7.125 7.158 7.294 7.419 7.496 7.549 24.141 24.294 + 49.755 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223883 0.070303 + 2 H 0.167037 0.099249 + 3 C -0.047856 0.330018 + 4 H 0.147852 -0.059490 + 5 C -0.416938 0.521872 + 6 O -0.283338 0.048242 + 7 H 0.184295 0.001575 + 8 H 0.182189 -0.010668 + 9 H 0.290642 -0.001102 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7613 Y 2.3051 Z 0.4080 + Tot 2.4616 + Quadrupole Moments (Debye-Ang) + XX -27.3958 XY 0.9719 YY -24.1205 + XZ -1.9326 YZ -1.0558 ZZ -24.8742 + Octopole Moments (Debye-Ang^2) + XXX 5.1331 XXY 9.7113 XYY 0.7193 + YYY -6.6803 XXZ -1.7212 XYZ 1.2226 + YYZ 0.3693 XZZ 0.5117 YZZ -0.8215 + ZZZ 0.9483 + Hexadecapole Moments (Debye-Ang^3) + XXXX -328.0418 XXXY 3.5467 XXYY -70.2254 + XYYY 2.0585 YYYY -97.2132 XXXZ -0.0750 + XXYZ -3.2318 XYYZ -0.2178 YYYZ -1.7843 + XXZZ -58.4030 XYZZ -0.8402 YYZZ -22.9024 + XZZZ 0.4587 YZZZ -0.2433 ZZZZ -36.6266 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6618586 -1.5401565 -1.7934605 -0.0361458 2.5502283 5.8852030 + 2 10.3762585 -1.3893693 -8.6704821 -1.2357023 -6.5667236 7.6284369 + 3 -3.0437576 0.6103039 2.4529402 0.1699027 -1.6907925 3.5564067 + 7 8 9 + 1 0.5506084 1.3603161 -1.3147345 + 2 -0.7270637 -1.4650496 2.0496953 + 3 -2.0059918 1.0336966 -1.0827082 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6618586 -1.5401565 -1.7934605 -0.0361458 2.5502283 5.8852030 + 2 10.3762585 -1.3893693 -8.6704821 -1.2357023 -6.5667236 7.6284369 + 3 -3.0437576 0.6103039 2.4529402 0.1699027 -1.6907925 3.5564067 + 7 8 9 + 1 0.5506084 1.3603161 -1.3147345 + 2 -0.7270637 -1.4650496 2.0496953 + 3 -2.0059918 1.0336966 -1.0827082 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5464395 4.4493182 2.0966429 -0.2151013 -4.1211325 -13.2680038 + 2 -23.1037534 3.8355229 18.5592823 2.6642547 10.8047044 -13.3117870 + 3 6.6969619 -1.7623570 -4.8826096 -0.1419297 2.0645403 -7.4998289 + 7 8 9 + 1 -1.1767979 -3.7082826 4.3969175 + 2 1.8767592 4.1011678 -5.4261508 + 3 5.8855811 -3.2709298 2.9105717 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718826 -0.4010766 0.3486841 0.0381291 -0.1895600 0.6776694 + 2 1.1694391 -0.3044917 -0.8119386 -0.1235043 -0.1629014 0.1411787 + 3 -0.3237358 0.1513106 0.1841198 0.0036714 0.0290145 0.5106486 + 7 8 9 + 1 0.0559852 0.3013861 -0.6593347 + 2 -0.1094651 -0.3128443 0.5145275 + 3 -0.5020892 0.3099246 -0.3628645 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7376344 -2.5736357 -0.6007431 0.2203085 1.7306980 6.7834128 + 2 11.7229380 -2.1935231 -9.1821326 -1.3251895 -4.0635047 5.5487656 + 3 -3.3750290 1.0262127 2.2668314 -0.0319798 -0.3833923 3.4872781 + 7 8 9 + 1 0.5791473 2.0977008 -2.4992543 + 2 -1.0590021 -2.3772496 2.9288979 + 3 -3.4643544 1.9810688 -1.5066354 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7376344 -2.5736357 -0.6007431 0.2203085 1.7306980 6.7834128 + 2 11.7229380 -2.1935231 -9.1821326 -1.3251895 -4.0635047 5.5487656 + 3 -3.3750290 1.0262127 2.2668314 -0.0319798 -0.3833923 3.4872781 + 7 8 9 + 1 0.5791473 2.0977008 -2.4992543 + 2 -1.0590021 -2.3772496 2.9288979 + 3 -3.4643544 1.9810688 -1.5066354 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249540 0.0655382 -0.0511055 -0.0072085 0.0298555 -0.0789379 + 2 -0.1648582 0.0518850 0.1051653 0.0202661 -0.0116569 -0.0062335 + 3 0.0455778 -0.0254572 -0.0212999 0.0003303 -0.0193025 -0.0548553 + 7 8 9 + 1 -0.0089347 -0.0511078 0.0769466 + 2 0.0187733 0.0539167 -0.0672577 + 3 0.0868340 -0.0537972 0.0419700 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000179 -0.0000123 0.0000179 -0.0000179 0.0000892 -0.0006565 + 2 0.0000240 0.0000239 -0.0001057 0.0001246 -0.0000822 0.0003606 + 3 0.0000174 0.0000130 -0.0000180 -0.0000050 0.0000673 -0.0003509 + 7 8 9 + 1 0.0000084 0.0000126 0.0005407 + 2 0.0000017 -0.0000589 -0.0002878 + 3 -0.0000204 -0.0000370 0.0003336 + Max gradient component = 6.565E-04 + RMS gradient = 2.130E-04 + Gradient time: CPU 10.52 s wall 10.59 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6934432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3491498532 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891176 4.029146 2.970647 2.171642 1.377090 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.097830 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.041319 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.969177 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4633224525 3.24E-05 + 2 -229.4630871225 4.11E-06 + 3 -229.4630871960 2.27E-06 + 4 -229.4630872127 1.19E-06 + 5 -229.4630872179 2.42E-07 + 6 -229.4630872190 1.61E-07 + 7 -229.4630872192 8.20E-08 + 8 -229.4630872193 3.53E-08 + 9 -229.4630872193 1.28E-08 + 10 -229.4630872193 5.41E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 65.02 s wall 67.08 s + SCF energy in the final basis set = -229.4630872193 + Total energy in the final basis set = -229.4630872193 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.464 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.239 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.965 3.007 + 3.016 3.083 3.092 3.120 3.136 3.162 3.209 3.239 + 3.284 3.315 3.340 3.351 3.436 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.295 5.349 5.369 + 5.445 5.488 5.515 5.712 5.776 5.900 6.193 6.374 + 6.498 6.757 6.824 6.891 6.974 7.081 7.097 7.124 + 7.159 7.293 7.427 7.503 7.557 24.137 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.362 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.470 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.887 2.910 2.986 + 3.024 3.028 3.096 3.128 3.149 3.173 3.177 3.237 + 3.255 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.592 3.652 3.696 3.739 3.798 3.800 3.817 + 3.896 3.952 4.001 4.036 4.074 4.085 4.097 4.191 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.093 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.695 5.778 5.894 6.186 + 6.383 6.498 6.759 6.821 6.885 6.974 7.073 7.095 + 7.125 7.159 7.294 7.420 7.496 7.549 24.143 24.295 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.224017 0.070206 + 2 H 0.167001 0.099174 + 3 C -0.048023 0.329810 + 4 H 0.147858 -0.059406 + 5 C -0.417185 0.521945 + 6 O -0.282709 0.048467 + 7 H 0.184187 0.001582 + 8 H 0.182185 -0.010678 + 9 H 0.290704 -0.001100 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7559 Y 2.3000 Z 0.4080 + Tot 2.4552 + Quadrupole Moments (Debye-Ang) + XX -27.3933 XY 0.9786 YY -24.1174 + XZ -1.9318 YZ -1.0561 ZZ -24.8739 + Octopole Moments (Debye-Ang^2) + XXX 5.0911 XXY 9.6899 XYY 0.7022 + YYY -6.7106 XXZ -1.7216 XYZ 1.2244 + YYZ 0.3692 XZZ 0.5036 YZZ -0.8304 + ZZZ 0.9460 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9572 XXXY 3.6040 XXYY -70.1973 + XYYY 2.1042 YYYY -97.1624 XXXZ -0.0671 + XXYZ -3.2301 XYYZ -0.2154 YYYZ -1.7801 + XXZZ -58.3902 XYZZ -0.8246 YYZZ -22.8946 + XZZZ 0.4671 YZZZ -0.2409 ZZZZ -36.6298 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6633851 -1.5402442 -1.7947991 -0.0365172 2.5546095 5.8823023 + 2 10.3769090 -1.3894010 -8.6708269 -1.2361900 -6.5765752 7.6355325 + 3 -3.0440630 0.6103128 2.4528965 0.1698477 -1.6949891 3.5620277 + 7 8 9 + 1 0.5508639 1.3607271 -1.3135573 + 2 -0.7271898 -1.4652930 2.0530343 + 3 -2.0063421 1.0337666 -1.0834572 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6633851 -1.5402442 -1.7947991 -0.0365172 2.5546095 5.8823023 + 2 10.3769090 -1.3894010 -8.6708269 -1.2361900 -6.5765752 7.6355325 + 3 -3.0440630 0.6103128 2.4528965 0.1698477 -1.6949891 3.5620277 + 7 8 9 + 1 0.5508639 1.3607271 -1.3135573 + 2 -0.7271898 -1.4652930 2.0530343 + 3 -2.0063421 1.0337666 -1.0834572 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5491026 4.4491788 2.1005928 -0.2169652 -4.1320802 -13.2555298 + 2 -23.1037606 3.8355046 18.5588166 2.6631822 10.8186681 -13.3119663 + 3 6.6969284 -1.7624665 -4.8815605 -0.1422630 2.0695649 -7.5053096 + 7 8 9 + 1 -1.1771023 -3.7092104 4.3920137 + 2 1.8767029 4.1015348 -5.4386825 + 3 5.8862562 -3.2712766 2.9101267 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718488 -0.4010347 0.3485524 0.0383391 -0.1890050 0.6764118 + 2 1.1692732 -0.3044756 -0.8117825 -0.1233866 -0.1636064 0.1402119 + 3 -0.3236707 0.1513110 0.1840403 0.0036956 0.0288483 0.5107972 + 7 8 9 + 1 0.0559768 0.3013944 -0.6587861 + 2 -0.1094225 -0.3128291 0.5160177 + 3 -0.5020763 0.3099404 -0.3628858 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7388228 -2.5734495 -0.6031807 0.2222724 1.7367053 6.7752422 + 2 11.7224786 -2.1934823 -9.1815117 -1.3237855 -4.0675005 5.5432641 + 3 -3.3747592 1.0263080 2.2659096 -0.0316147 -0.3842540 3.4873137 + 7 8 9 + 1 0.5792020 2.0982136 -2.4961825 + 2 -1.0588819 -2.3773931 2.9368122 + 3 -3.4647048 1.9813326 -1.5055312 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7388228 -2.5734495 -0.6031807 0.2222724 1.7367053 6.7752422 + 2 11.7224786 -2.1934823 -9.1815117 -1.3237855 -4.0675005 5.5432641 + 3 -3.3747592 1.0263080 2.2659096 -0.0316147 -0.3842540 3.4873137 + 7 8 9 + 1 0.5792020 2.0982136 -2.4961825 + 2 -1.0588819 -2.3773931 2.9368122 + 3 -3.4647048 1.9813326 -1.5055312 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249474 0.0655292 -0.0510707 -0.0072621 0.0297817 -0.0787532 + 2 -0.1648256 0.0518823 0.1051375 0.0202347 -0.0115890 -0.0060645 + 3 0.0455646 -0.0254579 -0.0212825 0.0003250 -0.0193036 -0.0548322 + 7 8 9 + 1 -0.0089316 -0.0511087 0.0768681 + 2 0.0187666 0.0539133 -0.0674553 + 3 0.0868308 -0.0537982 0.0419540 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000068 -0.0000204 0.0000948 -0.0001331 0.0000114 -0.0003266 + 2 0.0000747 0.0000280 -0.0001670 0.0000549 -0.0006030 0.0009778 + 3 0.0000002 0.0000074 0.0000035 -0.0000095 -0.0001335 -0.0000032 + 7 8 9 + 1 0.0000089 0.0000160 0.0003558 + 2 -0.0000248 -0.0000671 -0.0002736 + 3 -0.0000362 -0.0000352 0.0002066 + Max gradient component = 9.778E-04 + RMS gradient = 2.554E-04 + Gradient time: CPU 10.59 s wall 10.66 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6954432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3203232726 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891255 4.030097 2.971487 2.173175 1.379014 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.099280 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.043222 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968158 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4633527201 6.06E-05 + 2 -229.4630870501 7.76E-06 + 3 -229.4630872804 3.74E-06 + 4 -229.4630873233 1.64E-06 + 5 -229.4630873334 3.27E-07 + 6 -229.4630873367 1.60E-07 + 7 -229.4630873375 9.81E-08 + 8 -229.4630873379 3.26E-08 + 9 -229.4630873379 1.29E-08 + 10 -229.4630873379 1.12E-08 + 11 -229.4630873380 3.69E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 70.86 s wall 73.14 s + SCF energy in the final basis set = -229.4630873380 + Total energy in the final basis set = -229.4630873380 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.158 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.359 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.015 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.208 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.549 3.623 3.669 3.730 3.762 3.783 3.806 3.880 + 3.963 4.005 4.029 4.075 4.085 4.096 4.193 4.225 + 4.251 4.338 4.387 4.877 4.927 4.980 5.001 5.079 + 5.082 5.129 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.773 5.897 6.192 6.374 + 6.493 6.757 6.824 6.891 6.975 7.081 7.101 7.124 + 7.159 7.293 7.426 7.503 7.557 24.133 24.289 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.544 -1.201 -1.151 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.565 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.247 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.909 2.986 + 3.024 3.027 3.096 3.128 3.148 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.695 3.739 3.798 3.798 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.193 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.011 + 5.075 5.092 5.138 5.151 5.215 5.258 5.297 5.344 + 5.361 5.454 5.497 5.529 5.694 5.774 5.891 6.186 + 6.383 6.493 6.759 6.821 6.885 6.975 7.073 7.100 + 7.125 7.158 7.294 7.419 7.496 7.548 24.139 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223761 0.070416 + 2 H 0.167078 0.099286 + 3 C -0.047782 0.330097 + 4 H 0.147775 -0.059592 + 5 C -0.416642 0.522029 + 6 O -0.283552 0.048047 + 7 H 0.184360 0.001505 + 8 H 0.182270 -0.010673 + 9 H 0.290253 -0.001117 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7618 Y 2.3097 Z 0.4088 + Tot 2.4662 + Quadrupole Moments (Debye-Ang) + XX -27.3895 XY 0.9666 YY -24.1211 + XZ -1.9333 YZ -1.0566 ZZ -24.8728 + Octopole Moments (Debye-Ang^2) + XXX 5.1157 XXY 9.7248 XYY 0.7166 + YYY -6.6556 XXZ -1.7223 XYZ 1.2221 + YYZ 0.3706 XZZ 0.5055 YZZ -0.8137 + ZZZ 0.9515 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9234 XXXY 3.5285 XXYY -70.2102 + XYYY 2.0318 YYYY -97.2491 XXXZ -0.0727 + XXYZ -3.2339 XYYZ -0.2187 YYYZ -1.7912 + XXZZ -58.3834 XYZZ -0.8472 YYZZ -22.9072 + XZZZ 0.4583 YZZZ -0.2459 ZZZZ -36.6200 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6632099 -1.5401585 -1.7936266 -0.0358745 2.5560439 5.8848313 + 2 10.3754330 -1.3894231 -8.6713086 -1.2358571 -6.5583345 7.6188530 + 3 -3.0440394 0.6103066 2.4529242 0.1699077 -1.6870112 3.5566855 + 7 8 9 + 1 0.5508367 1.3603101 -1.3191524 + 2 -0.7269105 -1.4643900 2.0519379 + 3 -2.0056163 1.0335693 -1.0867263 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6632099 -1.5401585 -1.7936266 -0.0358745 2.5560439 5.8848313 + 2 10.3754330 -1.3894231 -8.6713086 -1.2358571 -6.5583345 7.6188530 + 3 -3.0440394 0.6103066 2.4529242 0.1699077 -1.6870112 3.5566855 + 7 8 9 + 1 0.5508367 1.3603101 -1.3191524 + 2 -0.7269105 -1.4643900 2.0519379 + 3 -2.0056163 1.0335693 -1.0867263 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5487356 4.4496652 2.0963927 -0.2150286 -4.1352842 -13.2625188 + 2 -23.1038292 3.8355751 18.5628181 2.6640572 10.7945853 -13.3037873 + 3 6.6980429 -1.7624729 -4.8830165 -0.1421870 2.0578070 -7.4997793 + 7 8 9 + 1 -1.1766842 -3.7083462 4.4030685 + 2 1.8775038 4.1032024 -5.4301254 + 3 5.8853468 -3.2700460 2.9163050 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718644 -0.4011056 0.3487555 0.0380622 -0.1888258 0.6783980 + 2 1.1696058 -0.3044849 -0.8121167 -0.1234586 -0.1622395 0.1400319 + 3 -0.3237788 0.1513215 0.1841586 0.0036930 0.0293831 0.5114878 + 7 8 9 + 1 0.0559384 0.3014050 -0.6607635 + 2 -0.1095544 -0.3131307 0.5153471 + 3 -0.5021421 0.3098733 -0.3639964 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7385996 -2.5739494 -0.6004208 0.2200595 1.7382820 6.7785609 + 2 11.7236481 -2.1935324 -9.1846363 -1.3248760 -4.0618421 5.5501979 + 3 -3.3757824 1.0263183 2.2672086 -0.0317511 -0.3806646 3.4865521 + 7 8 9 + 1 0.5788596 2.0977687 -2.5005609 + 2 -1.0597874 -2.3796192 2.9304474 + 3 -3.4644288 1.9803811 -1.5078331 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7385996 -2.5739494 -0.6004208 0.2200595 1.7382820 6.7785609 + 2 11.7236481 -2.1935324 -9.1846363 -1.3248760 -4.0618421 5.5501979 + 3 -3.3757824 1.0263183 2.2672086 -0.0317511 -0.3806646 3.4865521 + 7 8 9 + 1 0.5788596 2.0977687 -2.5005609 + 2 -1.0597874 -2.3796192 2.9304474 + 3 -3.4644288 1.9803811 -1.5078331 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249466 0.0655457 -0.0511216 -0.0071904 0.0297492 -0.0789357 + 2 -0.1648929 0.0518838 0.1052025 0.0202569 -0.0117004 -0.0062082 + 3 0.0455876 -0.0254594 -0.0213073 0.0003246 -0.0193445 -0.0549061 + 7 8 9 + 1 -0.0089251 -0.0511127 0.0770441 + 2 0.0187930 0.0539803 -0.0673149 + 3 0.0868471 -0.0537885 0.0420465 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000083 -0.0000026 -0.0000209 0.0000281 -0.0000348 0.0003357 + 2 -0.0000353 0.0000185 -0.0000410 0.0001224 0.0004689 -0.0009128 + 3 0.0000298 0.0000141 -0.0000325 -0.0000129 0.0001698 0.0000401 + 7 8 9 + 1 0.0000255 0.0000249 -0.0003642 + 2 0.0000445 0.0000428 0.0002920 + 3 0.0000067 -0.0000109 -0.0002043 + Max gradient component = 9.128E-04 + RMS gradient = 2.345E-04 + Gradient time: CPU 10.52 s wall 10.61 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2160178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3414485439 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891082 4.029685 2.971045 2.172349 1.377783 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.097866 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042402 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968233 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4631817524 3.68E-05 + 2 -229.4630876906 4.44E-06 + 3 -229.4630877755 1.84E-06 + 4 -229.4630877869 7.92E-07 + 5 -229.4630877895 3.17E-07 + 6 -229.4630877905 1.38E-07 + 7 -229.4630877906 7.48E-08 + 8 -229.4630877907 2.93E-08 + 9 -229.4630877907 1.18E-08 + 10 -229.4630877907 4.66E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 63.01 s wall 64.99 s + SCF energy in the final basis set = -229.4630877907 + Total energy in the final basis set = -229.4630877907 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.611 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.085 2.211 2.239 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.436 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.086 4.096 4.193 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.775 5.900 6.192 6.374 + 6.496 6.757 6.824 6.891 6.975 7.081 7.101 7.124 + 7.159 7.293 7.427 7.503 7.557 24.136 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.277 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.237 + 3.255 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.193 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.497 5.530 5.695 5.776 5.893 6.186 + 6.383 6.496 6.759 6.821 6.885 6.975 7.073 7.099 + 7.125 7.159 7.294 7.420 7.496 7.548 24.142 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223887 0.070312 + 2 H 0.167039 0.099232 + 3 C -0.047900 0.329944 + 4 H 0.147796 -0.059492 + 5 C -0.416983 0.521991 + 6 O -0.282935 0.048246 + 7 H 0.184292 0.001533 + 8 H 0.182190 -0.010672 + 9 H 0.290389 -0.001093 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7590 Y 2.3044 Z 0.4062 + Tot 2.4600 + Quadrupole Moments (Debye-Ang) + XX -27.3914 XY 0.9725 YY -24.1188 + XZ -1.9297 YZ -1.0554 ZZ -24.8725 + Octopole Moments (Debye-Ang^2) + XXX 5.1008 XXY 9.7071 XYY 0.7093 + YYY -6.6853 XXZ -1.7304 XYZ 1.2221 + YYZ 0.3623 XZZ 0.5039 YZZ -0.8244 + ZZZ 0.9302 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9350 XXXY 3.5665 XXYY -70.2042 + XYYY 2.0688 YYYY -97.2001 XXXZ -0.0427 + XXYZ -3.2262 XYYZ -0.2064 YYYZ -1.7756 + XXZZ -58.3844 XYZZ -0.8334 YYZZ -22.8998 + XZZZ 0.4875 YZZZ -0.2324 ZZZZ -36.6101 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6635914 -1.5401956 -1.7942426 -0.0362206 2.5551272 5.8865099 + 2 10.3761592 -1.3894090 -8.6710818 -1.2360535 -6.5714316 7.6298483 + 3 -3.0433491 0.6103435 2.4534221 0.1700939 -1.6869705 3.5526414 + 7 8 9 + 1 0.5508633 1.3604896 -1.3187398 + 2 -0.7274133 -1.4647423 2.0541239 + 3 -2.0060812 1.0339171 -1.0840172 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6635914 -1.5401956 -1.7942426 -0.0362206 2.5551272 5.8865099 + 2 10.3761592 -1.3894090 -8.6710818 -1.2360535 -6.5714316 7.6298483 + 3 -3.0433491 0.6103435 2.4534221 0.1700939 -1.6869705 3.5526414 + 7 8 9 + 1 0.5508633 1.3604896 -1.3187398 + 2 -0.7274133 -1.4647423 2.0541239 + 3 -2.0060812 1.0339171 -1.0840172 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5496475 4.4493316 2.0982835 -0.2154474 -4.1346900 -13.2624481 + 2 -23.1037667 3.8355784 18.5608477 2.6639078 10.8143908 -13.3096956 + 3 6.6960198 -1.7624242 -4.8834936 -0.1422287 2.0514543 -7.4817792 + 7 8 9 + 1 -1.1771825 -3.7088896 4.4013950 + 2 1.8757636 4.1031658 -5.4401919 + 3 5.8857658 -3.2707889 2.9074747 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718671 -0.4010602 0.3486760 0.0381633 -0.1888330 0.6780122 + 2 1.1694351 -0.3044828 -0.8119481 -0.1234316 -0.1633020 0.1396757 + 3 -0.3237222 0.1513048 0.1841082 0.0036695 0.0298116 0.5098749 + 7 8 9 + 1 0.0559757 0.3014194 -0.6604864 + 2 -0.1093238 -0.3130653 0.5164427 + 3 -0.5020778 0.3098834 -0.3628525 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7391387 -2.5736242 -0.6015788 0.2206704 1.7385959 6.7771731 + 2 11.7230551 -2.1935473 -9.1830945 -1.3245827 -4.0682265 5.5462607 + 3 -3.3745059 1.0262441 2.2672432 -0.0318714 -0.3750166 3.4743221 + 7 8 9 + 1 0.5792835 2.0981225 -2.4995037 + 2 -1.0578320 -2.3793031 2.9372703 + 3 -3.4644566 1.9807706 -1.5027295 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7391387 -2.5736242 -0.6015788 0.2206704 1.7385959 6.7771731 + 2 11.7230551 -2.1935473 -9.1830945 -1.3245827 -4.0682265 5.5462607 + 3 -3.3745059 1.0262441 2.2672432 -0.0318714 -0.3750166 3.4743221 + 7 8 9 + 1 0.5792835 2.0981225 -2.4995037 + 2 -1.0578320 -2.3793031 2.9372703 + 3 -3.4644566 1.9807706 -1.5027295 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249483 0.0655358 -0.0511010 -0.0072180 0.0297430 -0.0788734 + 2 -0.1648589 0.0518839 0.1051690 0.0202499 -0.0115925 -0.0060803 + 3 0.0455755 -0.0254566 -0.0212980 0.0003308 -0.0194327 -0.0546736 + 7 8 9 + 1 -0.0089331 -0.0511132 0.0770115 + 2 0.0187418 0.0539648 -0.0674776 + 3 0.0868322 -0.0537868 0.0419091 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000015 -0.0000126 0.0000371 -0.0000523 -0.0000569 0.0003738 + 2 0.0000238 0.0000232 -0.0001076 0.0000899 -0.0001618 0.0000089 + 3 0.0000181 0.0000117 -0.0000180 -0.0000059 -0.0001540 0.0003855 + 7 8 9 + 1 0.0000069 0.0000287 -0.0003233 + 2 -0.0000637 0.0000199 0.0001674 + 3 -0.0000176 -0.0000045 -0.0002154 + Max gradient component = 3.855E-04 + RMS gradient = 1.430E-04 + Gradient time: CPU 10.61 s wall 10.66 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2180178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3279961578 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891349 4.029558 2.971088 2.172468 1.378322 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.099243 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042139 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.969102 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388543 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4626439701 3.47E-05 + 2 -229.4630877530 4.45E-06 + 3 -229.4630878426 1.87E-06 + 4 -229.4630878529 9.73E-07 + 5 -229.4630878554 4.94E-07 + 6 -229.4630878563 1.13E-07 + 7 -229.4630878564 4.62E-08 + 8 -229.4630878565 1.36E-08 + 9 -229.4630878565 6.22E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 57.56 s wall 59.31 s + SCF energy in the final basis set = -229.4630878565 + Total energy in the final basis set = -229.4630878565 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.464 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.314 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.029 4.075 4.085 4.096 4.191 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.488 5.514 5.711 5.774 5.897 6.192 6.374 + 6.495 6.757 6.823 6.891 6.974 7.081 7.097 7.124 + 7.159 7.292 7.426 7.503 7.557 24.134 24.290 49.752 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.470 + 1.503 1.559 1.609 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.247 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.191 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.495 5.529 5.694 5.775 5.891 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.095 + 7.125 7.158 7.294 7.419 7.496 7.549 24.141 24.294 + 49.755 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223891 0.070311 + 2 H 0.167040 0.099229 + 3 C -0.047904 0.329963 + 4 H 0.147837 -0.059506 + 5 C -0.416843 0.521984 + 6 O -0.283327 0.048268 + 7 H 0.184254 0.001554 + 8 H 0.182265 -0.010679 + 9 H 0.290568 -0.001125 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7587 Y 2.3053 Z 0.4106 + Tot 2.4614 + Quadrupole Moments (Debye-Ang) + XX -27.3913 XY 0.9727 YY -24.1197 + XZ -1.9354 YZ -1.0573 ZZ -24.8742 + Octopole Moments (Debye-Ang^2) + XXX 5.1061 XXY 9.7076 XYY 0.7096 + YYY -6.6810 XXZ -1.7135 XYZ 1.2244 + YYZ 0.3776 XZZ 0.5052 YZZ -0.8197 + ZZZ 0.9673 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9455 XXXY 3.5660 XXYY -70.2033 + XYYY 2.0672 YYYY -97.2113 XXXZ -0.0971 + XXYZ -3.2379 XYYZ -0.2277 YYYZ -1.7957 + XXZZ -58.3893 XYZZ -0.8383 YYZZ -22.9020 + XZZZ 0.4380 YZZZ -0.2544 ZZZZ -36.6397 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6630037 -1.5402071 -1.7941828 -0.0361705 2.5555285 5.8806189 + 2 10.3761828 -1.3894152 -8.6710540 -1.2359934 -6.5634538 7.6245061 + 3 -3.0447530 0.6102759 2.4523985 0.1696615 -1.6950109 3.5660447 + 7 8 9 + 1 0.5508374 1.3605472 -1.3139679 + 2 -0.7266875 -1.4649397 2.0508548 + 3 -2.0058766 1.0334184 -1.0861585 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6630037 -1.5402071 -1.7941828 -0.0361705 2.5555285 5.8806189 + 2 10.3761828 -1.3894152 -8.6710540 -1.2359934 -6.5634538 7.6245061 + 3 -3.0447530 0.6102759 2.4523985 0.1696615 -1.6950109 3.5660447 + 7 8 9 + 1 0.5508374 1.3605472 -1.3139679 + 2 -0.7266875 -1.4649397 2.0508548 + 3 -2.0058766 1.0334184 -1.0861585 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5481922 4.4495144 2.0986978 -0.2165447 -4.1326816 -13.2555892 + 2 -23.1038246 3.8355044 18.5607835 2.6633344 10.7988378 -13.3060224 + 3 6.6989562 -1.7625057 -4.8811007 -0.1422238 2.0758960 -7.5232766 + 7 8 9 + 1 -1.1766071 -3.7086654 4.3936836 + 2 1.8784429 4.1015794 -5.4286354 + 3 5.8858402 -3.2705333 2.9189477 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718461 -0.4010802 0.3486321 0.0382377 -0.1889975 0.6767966 + 2 1.1694441 -0.3044780 -0.8119510 -0.1234138 -0.1625442 0.1405667 + 3 -0.3237279 0.1513269 0.1840922 0.0037192 0.0284200 0.5124078 + 7 8 9 + 1 0.0559398 0.3013800 -0.6590624 + 2 -0.1096532 -0.3128956 0.5149249 + 3 -0.5021410 0.3099303 -0.3640276 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7382850 -2.5737766 -0.6020193 0.2216593 1.7363962 6.7766239 + 2 11.7230730 -2.1934702 -9.1830499 -1.3240815 -4.0611119 5.5471939 + 3 -3.3760398 1.0263736 2.2658906 -0.0314924 -0.3898982 3.4995374 + 7 8 9 + 1 0.5787811 2.0978586 -2.4972384 + 2 -1.0608366 -2.3777171 2.9300003 + 3 -3.4646802 1.9809429 -1.5106340 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7382850 -2.5737766 -0.6020193 0.2216593 1.7363962 6.7766239 + 2 11.7230730 -2.1934702 -9.1830499 -1.3240815 -4.0611119 5.5471939 + 3 -3.3760398 1.0263736 2.2658906 -0.0314924 -0.3898982 3.4995374 + 7 8 9 + 1 0.5787811 2.0978586 -2.4972384 + 2 -1.0608366 -2.3777171 2.9300003 + 3 -3.4646802 1.9809429 -1.5106340 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249457 0.0655391 -0.0510914 -0.0072344 0.0297878 -0.0788153 + 2 -0.1648597 0.0518824 0.1051710 0.0202418 -0.0116970 -0.0061922 + 3 0.0455767 -0.0254606 -0.0212921 0.0003188 -0.0192154 -0.0550645 + 7 8 9 + 1 -0.0089237 -0.0511082 0.0769004 + 2 0.0188178 0.0539289 -0.0672929 + 3 0.0868458 -0.0537999 0.0420912 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000031 -0.0000104 0.0000365 -0.0000525 0.0000334 -0.0003651 + 2 0.0000156 0.0000233 -0.0001004 0.0000875 0.0000310 0.0000521 + 3 0.0000122 0.0000102 -0.0000116 -0.0000166 0.0001916 -0.0003512 + 7 8 9 + 1 0.0000275 0.0000122 0.0003154 + 2 0.0000834 -0.0000440 -0.0001484 + 3 -0.0000119 -0.0000416 0.0002189 + Max gradient component = 3.651E-04 + RMS gradient = 1.364E-04 + Gradient time: CPU 10.63 s wall 10.62 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4016962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3357683760 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.406430 3.992083 3.087858 1.957550 1.098142 2.098529 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837892 + H ( 9) 2.388219 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4633349780 1.79E-05 + 2 -229.4630880491 2.23E-06 + 3 -229.4630880759 9.37E-07 + 4 -229.4630880794 5.08E-07 + 5 -229.4630880806 2.77E-07 + 6 -229.4630880809 7.08E-08 + 7 -229.4630880809 3.43E-08 + 8 -229.4630880810 1.54E-08 + 9 -229.4630880809 8.78E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 57.87 s wall 59.42 s + SCF energy in the final basis set = -229.4630880809 + Total energy in the final basis set = -229.4630880809 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.015 + 2.084 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.162 3.209 3.239 + 3.284 3.314 3.340 3.351 3.435 3.445 3.493 3.522 + 3.549 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.339 4.387 4.877 4.927 4.980 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.488 5.515 5.711 5.775 5.899 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.237 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.011 + 5.075 5.092 5.138 5.151 5.215 5.259 5.298 5.344 + 5.361 5.453 5.496 5.530 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223905 0.070264 + 2 H 0.167014 0.099208 + 3 C -0.047960 0.329910 + 4 H 0.147854 -0.059476 + 5 C -0.416969 0.522091 + 6 O -0.283087 0.048276 + 7 H 0.184387 0.001533 + 8 H 0.182197 -0.010695 + 9 H 0.290469 -0.001111 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7583 Y 2.3050 Z 0.4085 + Tot 2.4606 + Quadrupole Moments (Debye-Ang) + XX -27.3935 XY 0.9724 YY -24.1191 + XZ -1.9314 YZ -1.0561 ZZ -24.8727 + Octopole Moments (Debye-Ang^2) + XXX 5.1006 XXY 9.7060 XYY 0.7071 + YYY -6.6827 XXZ -1.7251 XYZ 1.2245 + YYZ 0.3701 XZZ 0.5038 YZZ -0.8214 + ZZZ 0.9494 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9399 XXXY 3.5647 XXYY -70.2035 + XYYY 2.0645 YYYY -97.2049 XXXZ -0.0642 + XXYZ -3.2348 XYYZ -0.2165 YYYZ -1.7851 + XXZZ -58.3879 XYZZ -0.8365 YYZZ -22.9000 + XZZZ 0.4618 YZZZ -0.2425 ZZZZ -36.6228 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6633658 -1.5402076 -1.7942914 -0.0362192 2.5565505 5.8838073 + 2 10.3762310 -1.3894133 -8.6710546 -1.2360296 -6.5673718 7.6271943 + 3 -3.0440060 0.6103148 2.4529784 0.1699331 -1.6905867 3.5593634 + 7 8 9 + 1 0.5495132 1.3605530 -1.3163399 + 2 -0.7272298 -1.4648325 2.0525063 + 3 -2.0065470 1.0336326 -1.0850827 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6633658 -1.5402076 -1.7942914 -0.0362192 2.5565505 5.8838073 + 2 10.3762310 -1.3894133 -8.6710546 -1.2360296 -6.5673718 7.6271943 + 3 -3.0440060 0.6103148 2.4529784 0.1699331 -1.6905867 3.5593634 + 7 8 9 + 1 0.5495132 1.3605530 -1.3163399 + 2 -0.7272298 -1.4648325 2.0525063 + 3 -2.0065470 1.0336326 -1.0850827 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5489400 4.4493914 2.0990858 -0.2169272 -4.1398323 -13.2588672 + 2 -23.1033763 3.8355263 18.5601646 2.6636297 10.8069473 -13.3080679 + 3 6.6973920 -1.7624417 -4.8828054 -0.1410014 2.0629120 -7.5025484 + 7 8 9 + 1 -1.1705722 -3.7087981 4.3975798 + 2 1.8772949 4.1024261 -5.4345447 + 3 5.8873885 -3.2720649 2.9131693 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718445 -0.4010641 0.3486095 0.0382668 -0.1883103 0.6773518 + 2 1.1693844 -0.3044758 -0.8118880 -0.1234268 -0.1629340 0.1401291 + 3 -0.3237228 0.1513127 0.1841225 0.0036096 0.0292053 0.5111410 + 7 8 9 + 1 0.0553746 0.3013971 -0.6597811 + 2 -0.1094994 -0.3129875 0.5156980 + 3 -0.5022494 0.3100211 -0.3634400 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7386774 -2.5736690 -0.6022624 0.2220376 1.7418672 6.7765542 + 2 11.7226444 -2.1934941 -9.1825056 -1.3243290 -4.0650390 5.5469076 + 3 -3.3752263 1.0262851 2.2669872 -0.0328688 -0.3821101 3.4869210 + 7 8 9 + 1 0.5745818 2.0979892 -2.4984212 + 2 -1.0593507 -2.3785705 2.9337369 + 3 -3.4655198 1.9821750 -1.5066433 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7386774 -2.5736690 -0.6022624 0.2220376 1.7418672 6.7765542 + 2 11.7226444 -2.1934941 -9.1825056 -1.3243290 -4.0650390 5.5469076 + 3 -3.3752263 1.0262851 2.2669872 -0.0328688 -0.3821101 3.4869210 + 7 8 9 + 1 0.5745818 2.0979892 -2.4984212 + 2 -1.0593507 -2.3785705 2.9337369 + 3 -3.4655198 1.9821750 -1.5066433 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249451 0.0655359 -0.0510853 -0.0072469 0.0296571 -0.0788335 + 2 -0.1648482 0.0518825 0.1051571 0.0202459 -0.0116383 -0.0061406 + 3 0.0455753 -0.0254578 -0.0213011 0.0003471 -0.0193354 -0.0548699 + 7 8 9 + 1 -0.0088186 -0.0511107 0.0769570 + 2 0.0187803 0.0539487 -0.0673873 + 3 0.0868636 -0.0538217 0.0419999 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000026 -0.0000134 0.0000561 -0.0000889 -0.0000678 0.0000127 + 2 0.0000353 0.0000256 -0.0001266 0.0000902 -0.0000358 0.0000224 + 3 0.0000123 0.0000131 -0.0000184 0.0000196 0.0000851 0.0000072 + 7 8 9 + 1 0.0000788 0.0000304 -0.0000054 + 2 -0.0000048 -0.0000155 0.0000092 + 3 -0.0000641 -0.0000579 0.0000031 + Max gradient component = 1.266E-04 + RMS gradient = 4.988E-05 + Gradient time: CPU 10.63 s wall 10.67 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4036962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3336864642 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.408142 3.993881 3.089638 1.959024 1.098362 2.098581 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837334 + H ( 9) 2.388867 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630383454 8.20E-06 + 2 -229.4630881203 1.29E-06 + 3 -229.4630881388 8.65E-07 + 4 -229.4630881436 3.38E-07 + 5 -229.4630881451 1.30E-07 + 6 -229.4630881456 7.84E-08 + 7 -229.4630881458 3.93E-08 + 8 -229.4630881459 2.11E-08 + 9 -229.4630881459 1.20E-08 + 10 -229.4630881460 5.39E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 63.54 s wall 66.21 s + SCF energy in the final basis set = -229.4630881460 + Total energy in the final basis set = -229.4630881460 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.938 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.762 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.774 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.292 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.148 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.529 5.694 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.496 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223872 0.070359 + 2 H 0.167066 0.099253 + 3 C -0.047845 0.329997 + 4 H 0.147778 -0.059523 + 5 C -0.416857 0.521884 + 6 O -0.283175 0.048238 + 7 H 0.184160 0.001554 + 8 H 0.182258 -0.010656 + 9 H 0.290487 -0.001107 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7594 Y 2.3047 Z 0.4082 + Tot 2.4607 + Quadrupole Moments (Debye-Ang) + XX -27.3893 XY 0.9728 YY -24.1195 + XZ -1.9337 YZ -1.0566 ZZ -24.8740 + Octopole Moments (Debye-Ang^2) + XXX 5.1063 XXY 9.7087 XYY 0.7117 + YYY -6.6835 XXZ -1.7188 XYZ 1.2219 + YYZ 0.3697 XZZ 0.5054 YZZ -0.8227 + ZZZ 0.9480 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9406 XXXY 3.5677 XXYY -70.2040 + XYYY 2.0715 YYYY -97.2065 XXXZ -0.0757 + XXYZ -3.2292 XYYZ -0.2176 YYYZ -1.7862 + XXZZ -58.3857 XYZZ -0.8352 YYZZ -22.9018 + XZZZ 0.4636 YZZZ -0.2443 ZZZZ -36.6270 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6632300 -1.5401951 -1.7941344 -0.0361721 2.5541060 5.8833235 + 2 10.3761110 -1.3894109 -8.6710814 -1.2360175 -6.5675210 7.6271670 + 3 -3.0440964 0.6103046 2.4528423 0.1698223 -1.6914059 3.5593376 + 7 8 9 + 1 0.5521864 1.3604838 -1.3163681 + 2 -0.7268699 -1.4648499 2.0524726 + 3 -2.0054078 1.0337031 -1.0850998 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6632300 -1.5401951 -1.7941344 -0.0361721 2.5541060 5.8833235 + 2 10.3761110 -1.3894109 -8.6710814 -1.2360175 -6.5675210 7.6271670 + 3 -3.0440964 0.6103046 2.4528423 0.1698223 -1.6914059 3.5593376 + 7 8 9 + 1 0.5521864 1.3604838 -1.3163681 + 2 -0.7268699 -1.4648499 2.0524726 + 3 -2.0054078 1.0337031 -1.0850998 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5488977 4.4494528 2.0978970 -0.2150560 -4.1275464 -13.2591847 + 2 -23.1042193 3.8355519 18.5614807 2.6636115 10.8062902 -13.3076615 + 3 6.6975793 -1.7625040 -4.8817641 -0.1434476 2.0644504 -7.5025303 + 7 8 9 + 1 -1.1832095 -3.7087608 4.3975099 + 2 1.8769144 4.1023191 -5.4342871 + 3 5.8842090 -3.2692582 2.9132654 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718684 -0.4010762 0.3486987 0.0381333 -0.1895194 0.6774590 + 2 1.1694952 -0.3044846 -0.8120121 -0.1234184 -0.1629130 0.1401134 + 3 -0.3237267 0.1513204 0.1840758 0.0037789 0.0290253 0.5111448 + 7 8 9 + 1 0.0565402 0.3014025 -0.6597697 + 2 -0.1094778 -0.3129732 0.5156705 + 3 -0.5019684 0.3097926 -0.3634427 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387440 -2.5737302 -0.6013367 0.2202845 1.7331306 6.7772528 + 2 11.7234875 -2.1935192 -9.1836514 -1.3243342 -4.0643000 5.5465518 + 3 -3.3753154 1.0263469 2.2661243 -0.0304982 -0.3828054 3.4869443 + 7 8 9 + 1 0.5834764 2.0979956 -2.4983291 + 2 -1.0593215 -2.3784496 2.9335367 + 3 -3.4636121 1.9795393 -1.5067237 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387440 -2.5737302 -0.6013367 0.2202845 1.7331306 6.7772528 + 2 11.7234875 -2.1935192 -9.1836514 -1.3243342 -4.0643000 5.5465518 + 3 -3.3753154 1.0263469 2.2661243 -0.0304982 -0.3828054 3.4869443 + 7 8 9 + 1 0.5834764 2.0979956 -2.4983291 + 2 -1.0593215 -2.3784496 2.9335367 + 3 -3.4636121 1.9795393 -1.5067237 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249489 0.0655390 -0.0511070 -0.0072054 0.0298736 -0.0788556 + 2 -0.1648704 0.0518837 0.1051831 0.0202457 -0.0116512 -0.0061317 + 3 0.0455769 -0.0254597 -0.0212886 0.0003026 -0.0193125 -0.0548686 + 7 8 9 + 1 -0.0090381 -0.0511107 0.0769553 + 2 0.0187794 0.0539450 -0.0673834 + 3 0.0868141 -0.0537650 0.0420009 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000042 -0.0000097 0.0000176 -0.0000157 0.0000444 -0.0000050 + 2 0.0000039 0.0000208 -0.0000811 0.0000871 -0.0000950 0.0000390 + 3 0.0000176 0.0000083 -0.0000104 -0.0000419 -0.0000482 0.0000278 + 7 8 9 + 1 -0.0000446 0.0000104 -0.0000017 + 2 0.0000246 -0.0000086 0.0000092 + 3 0.0000350 0.0000117 -0.0000000 + Max gradient component = 9.503E-05 + RMS gradient = 3.721E-05 + Gradient time: CPU 10.61 s wall 10.63 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8275857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3333536739 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407699 3.992883 3.088836 1.958214 1.098430 2.099280 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837383 + H ( 9) 2.389386 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630739270 5.55E-06 + 2 -229.4630880248 1.34E-06 + 3 -229.4630880304 1.53E-06 + 4 -229.4630880382 1.95E-07 + 5 -229.4630880389 1.32E-07 + 6 -229.4630880391 7.02E-08 + 7 -229.4630880392 3.09E-08 + 8 -229.4630880392 1.24E-08 + 9 -229.4630880392 6.57E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 56.85 s wall 58.53 s + SCF energy in the final basis set = -229.4630880392 + Total energy in the final basis set = -229.4630880392 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.314 3.340 3.351 3.436 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.250 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.774 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.530 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.496 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223890 0.070303 + 2 H 0.167029 0.099229 + 3 C -0.047933 0.329952 + 4 H 0.147879 -0.059501 + 5 C -0.416877 0.522022 + 6 O -0.283111 0.048247 + 7 H 0.184184 0.001548 + 8 H 0.182257 -0.010691 + 9 H 0.290462 -0.001109 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7588 Y 2.3048 Z 0.4083 + Tot 2.4606 + Quadrupole Moments (Debye-Ang) + XX -27.3920 XY 0.9726 YY -24.1184 + XZ -1.9325 YZ -1.0549 ZZ -24.8741 + Octopole Moments (Debye-Ang^2) + XXX 5.1045 XXY 9.7060 XYY 0.7083 + YYY -6.6855 XXZ -1.7222 XYZ 1.2213 + YYZ 0.3715 XZZ 0.5057 YZZ -0.8224 + ZZZ 0.9473 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9456 XXXY 3.5715 XXYY -70.2045 + XYYY 2.0715 YYYY -97.2125 XXXZ -0.0686 + XXYZ -3.2302 XYYZ -0.2192 YYYZ -1.7857 + XXZZ -58.3893 XYZZ -0.8354 YYZZ -22.9007 + XZZZ 0.4648 YZZZ -0.2441 ZZZZ -36.6288 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6632379 -1.5402025 -1.7941995 -0.0362017 2.5554024 5.8835790 + 2 10.3761986 -1.3894078 -8.6710123 -1.2359869 -6.5662992 7.6270411 + 3 -3.0440730 0.6103103 2.4529036 0.1698832 -1.6916585 3.5589879 + 7 8 9 + 1 0.5506702 1.3605271 -1.3163372 + 2 -0.7281965 -1.4648032 2.0524662 + 3 -2.0049368 1.0336968 -1.0851135 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6632379 -1.5402025 -1.7941995 -0.0362017 2.5554024 5.8835790 + 2 10.3761986 -1.3894078 -8.6710123 -1.2359869 -6.5662992 7.6270411 + 3 -3.0440730 0.6103103 2.4529036 0.1698832 -1.6916585 3.5589879 + 7 8 9 + 1 0.5506702 1.3605271 -1.3163372 + 2 -0.7281965 -1.4648032 2.0524662 + 3 -2.0049368 1.0336968 -1.0851135 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5487218 4.4494333 2.0986608 -0.2162579 -4.1334873 -13.2592144 + 2 -23.1037583 3.8355312 18.5605642 2.6637150 10.8006966 -13.3088282 + 3 6.6976336 -1.7624615 -4.8825999 -0.1419884 2.0671090 -7.5039383 + 7 8 9 + 1 -1.1767506 -3.7087399 4.3976342 + 2 1.8841475 4.1023360 -5.4344040 + 3 5.8830876 -3.2698341 2.9129921 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718486 -0.4010709 0.3486328 0.0382208 -0.1889052 0.6774328 + 2 1.1694294 -0.3044799 -0.8119361 -0.1234378 -0.1623521 0.1402111 + 3 -0.3237347 0.1513152 0.1841242 0.0036818 0.0287876 0.5113156 + 7 8 9 + 1 0.0559517 0.3013845 -0.6597979 + 2 -0.1101539 -0.3129752 0.5156944 + 3 -0.5019049 0.3098423 -0.3634272 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7385804 -2.5737090 -0.6019625 0.2214146 1.7372253 6.7770632 + 2 11.7230099 -2.1935030 -9.1828906 -1.3244474 -4.0604584 5.5477321 + 3 -3.3753886 1.0263058 2.2668562 -0.0319093 -0.3850004 3.4884849 + 7 8 9 + 1 0.5790600 2.0979524 -2.4984637 + 2 -1.0645761 -2.3785072 2.9336407 + 3 -3.4629765 1.9800754 -1.5064474 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7385804 -2.5737090 -0.6019625 0.2214146 1.7372253 6.7770632 + 2 11.7230099 -2.1935030 -9.1828906 -1.3244474 -4.0604584 5.5477321 + 3 -3.3753886 1.0263058 2.2668562 -0.0319093 -0.3850004 3.4884849 + 7 8 9 + 1 0.5790600 2.0979524 -2.4984637 + 2 -1.0645761 -2.3785072 2.9336407 + 3 -3.4629765 1.9800754 -1.5064474 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249456 0.0655375 -0.0510923 -0.0072317 0.0297692 -0.0788485 + 2 -0.1648575 0.0518830 0.1051675 0.0202482 -0.0117518 -0.0061601 + 3 0.0455780 -0.0254584 -0.0213003 0.0003291 -0.0192640 -0.0549060 + 7 8 9 + 1 -0.0089289 -0.0511096 0.0769587 + 2 0.0189095 0.0539471 -0.0673860 + 3 0.0868024 -0.0537768 0.0419961 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000005 -0.0000116 0.0000393 -0.0000558 0.0000044 0.0000121 + 2 0.0000222 0.0000235 -0.0001074 0.0000912 -0.0001649 -0.0000039 + 3 0.0000153 0.0000113 -0.0000163 -0.0000036 -0.0000262 -0.0000560 + 7 8 9 + 1 0.0000025 0.0000145 -0.0000058 + 2 0.0001305 -0.0000026 0.0000113 + 3 0.0000718 0.0000036 0.0000000 + Max gradient component = 1.649E-04 + RMS gradient = 5.447E-05 + Gradient time: CPU 10.62 s wall 10.65 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8255857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3361015243 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.406873 3.993080 3.088660 1.958361 1.098074 2.097830 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837843 + H ( 9) 2.387700 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4631657159 9.41E-06 + 2 -229.4630880501 2.27E-06 + 3 -229.4630880538 2.65E-06 + 4 -229.4630880760 2.62E-07 + 5 -229.4630880763 1.98E-07 + 6 -229.4630880764 7.01E-08 + 7 -229.4630880765 3.06E-08 + 8 -229.4630880765 8.07E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 51.70 s wall 53.08 s + SCF energy in the final basis set = -229.4630880765 + Total energy in the final basis set = -229.4630880765 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.162 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.980 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.488 5.515 5.711 5.775 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.277 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.148 3.173 3.177 3.237 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.011 + 5.075 5.092 5.138 5.151 5.215 5.259 5.298 5.344 + 5.361 5.453 5.496 5.529 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.975 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223887 0.070319 + 2 H 0.167050 0.099232 + 3 C -0.047872 0.329956 + 4 H 0.147754 -0.059497 + 5 C -0.416949 0.521955 + 6 O -0.283151 0.048266 + 7 H 0.184362 0.001539 + 8 H 0.182198 -0.010661 + 9 H 0.290495 -0.001109 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7589 Y 2.3049 Z 0.4085 + Tot 2.4607 + Quadrupole Moments (Debye-Ang) + XX -27.3908 XY 0.9726 YY -24.1201 + XZ -1.9326 YZ -1.0578 ZZ -24.8726 + Octopole Moments (Debye-Ang^2) + XXX 5.1024 XXY 9.7087 XYY 0.7106 + YYY -6.6807 XXZ -1.7217 XYZ 1.2252 + YYZ 0.3684 XZZ 0.5035 YZZ -0.8217 + ZZZ 0.9502 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9350 XXXY 3.5609 XXYY -70.2031 + XYYY 2.0645 YYYY -97.1989 XXXZ -0.0712 + XXYZ -3.2338 XYYZ -0.2149 YYYZ -1.7856 + XXZZ -58.3844 XYZZ -0.8364 YYZZ -22.9011 + XZZZ 0.4606 YZZZ -0.2426 ZZZZ -36.6210 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6633579 -1.5402002 -1.7942263 -0.0361896 2.5552533 5.8835518 + 2 10.3761432 -1.3894164 -8.6711237 -1.2360602 -6.5685948 7.6273203 + 3 -3.0440294 0.6103091 2.4529170 0.1698722 -1.6903338 3.5597137 + 7 8 9 + 1 0.5510301 1.3605097 -1.3163709 + 2 -0.7259021 -1.4648791 2.0525127 + 3 -2.0070187 1.0336388 -1.0850689 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6633579 -1.5402002 -1.7942263 -0.0361896 2.5552533 5.8835518 + 2 10.3761432 -1.3894164 -8.6711237 -1.2360602 -6.5685948 7.6273203 + 3 -3.0440294 0.6103091 2.4529170 0.1698722 -1.6903338 3.5597137 + 7 8 9 + 1 0.5510301 1.3605097 -1.3163709 + 2 -0.7259021 -1.4648791 2.0525127 + 3 -2.0070187 1.0336388 -1.0850689 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5491189 4.4494108 2.0983303 -0.2157444 -4.1338821 -13.2588347 + 2 -23.1038306 3.8355477 18.5610687 2.6635283 10.8125555 -13.3069065 + 3 6.6973367 -1.7624804 -4.8819733 -0.1424597 2.0602582 -7.5011450 + 7 8 9 + 1 -1.1770360 -3.7088164 4.3974537 + 2 1.8700537 4.1024097 -5.4344265 + 3 5.8885088 -3.2714888 2.9134436 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718646 -0.4010693 0.3486746 0.0381811 -0.1889255 0.6773778 + 2 1.1694494 -0.3044805 -0.8119629 -0.1234076 -0.1634962 0.1400319 + 3 -0.3237146 0.1513175 0.1840744 0.0037066 0.0294425 0.5109707 + 7 8 9 + 1 0.0559635 0.3014151 -0.6597527 + 2 -0.1088225 -0.3129856 0.5156740 + 3 -0.5023128 0.3099715 -0.3634556 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7388438 -2.5736901 -0.6016441 0.2209246 1.7377650 6.7767413 + 2 11.7231162 -2.1935109 -9.1832552 -1.3242177 -4.0688930 5.5457319 + 3 -3.3751521 1.0263228 2.2662587 -0.0314583 -0.3799197 3.4853842 + 7 8 9 + 1 0.5790021 2.0980299 -2.4982850 + 2 -1.0540898 -2.3785132 2.9336316 + 3 -3.4661537 1.9816387 -1.5069206 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7388438 -2.5736901 -0.6016441 0.2209246 1.7377650 6.7767413 + 2 11.7231162 -2.1935109 -9.1832552 -1.3242177 -4.0688930 5.5457319 + 3 -3.3751521 1.0263228 2.2662587 -0.0314583 -0.3799197 3.4853842 + 7 8 9 + 1 0.5790021 2.0980299 -2.4982850 + 2 -1.0540898 -2.3785132 2.9336316 + 3 -3.4661537 1.9816387 -1.5069206 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249484 0.0655373 -0.0510999 -0.0072210 0.0297617 -0.0788405 + 2 -0.1648610 0.0518831 0.1051725 0.0202434 -0.0115375 -0.0061124 + 3 0.0455741 -0.0254589 -0.0212894 0.0003207 -0.0193840 -0.0548325 + 7 8 9 + 1 -0.0089279 -0.0511118 0.0769536 + 2 0.0186500 0.0539467 -0.0673847 + 3 0.0868753 -0.0538100 0.0420047 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000010 -0.0000114 0.0000346 -0.0000493 -0.0000276 -0.0000043 + 2 0.0000172 0.0000229 -0.0001006 0.0000861 0.0000341 0.0000653 + 3 0.0000147 0.0000101 -0.0000126 -0.0000187 0.0000633 0.0000911 + 7 8 9 + 1 0.0000319 0.0000264 -0.0000013 + 2 -0.0001107 -0.0000215 0.0000072 + 3 -0.0001011 -0.0000497 0.0000031 + Max gradient component = 1.107E-04 + RMS gradient = 5.042E-05 + Gradient time: CPU 10.64 s wall 10.70 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2287876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3309402771 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407597 3.993408 3.089195 1.958959 1.099230 2.099243 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.838545 + H ( 9) 2.388972 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4628787628 1.70E-05 + 2 -229.4630875942 2.78E-06 + 3 -229.4630876153 2.65E-06 + 4 -229.4630876409 5.17E-07 + 5 -229.4630876417 2.19E-07 + 6 -229.4630876418 9.19E-08 + 7 -229.4630876418 3.38E-08 + 8 -229.4630876418 1.05E-08 + 9 -229.4630876419 5.10E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 58.30 s wall 60.56 s + SCF energy in the final basis set = -229.4630876419 + Total energy in the final basis set = -229.4630876419 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.488 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.015 + 2.084 2.211 2.238 2.284 2.408 2.439 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.668 3.730 3.762 3.782 3.806 3.880 + 3.963 4.005 4.029 4.075 4.085 4.095 4.192 4.224 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.129 5.145 5.202 5.242 5.294 5.349 5.369 + 5.444 5.488 5.514 5.711 5.774 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.134 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.544 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.502 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.462 + 2.526 2.704 2.739 2.785 2.865 2.886 2.909 2.986 + 3.024 3.027 3.096 3.128 3.148 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.695 3.739 3.797 3.799 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.253 4.262 4.354 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.528 5.694 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.496 7.548 24.140 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223888 0.070316 + 2 H 0.167042 0.099229 + 3 C -0.047919 0.329965 + 4 H 0.147825 -0.059485 + 5 C -0.416759 0.521913 + 6 O -0.283067 0.048254 + 7 H 0.184023 0.001569 + 8 H 0.182255 -0.010653 + 9 H 0.290488 -0.001108 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7590 Y 2.3045 Z 0.4077 + Tot 2.4602 + Quadrupole Moments (Debye-Ang) + XX -27.3925 XY 0.9732 YY -24.1202 + XZ -1.9314 YZ -1.0572 ZZ -24.8740 + Octopole Moments (Debye-Ang^2) + XXX 5.1087 XXY 9.7057 XYY 0.7109 + YYY -6.6861 XXZ -1.7260 XYZ 1.2246 + YYZ 0.3668 XZZ 0.5055 YZZ -0.8228 + ZZZ 0.9440 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9549 XXXY 3.5719 XXYY -70.2066 + XYYY 2.0726 YYYY -97.2102 XXXZ -0.0568 + XXYZ -3.2363 XYYZ -0.2124 YYYZ -1.7929 + XXZZ -58.3926 XYZZ -0.8347 YYZZ -22.9054 + XZZZ 0.4695 YZZZ -0.2476 ZZZZ -36.6429 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6632527 -1.5401963 -1.7941448 -0.0361403 2.5557366 5.8835783 + 2 10.3761492 -1.3894115 -8.6710748 -1.2360181 -6.5681073 7.6268181 + 3 -3.0440110 0.6103117 2.4529331 0.1698645 -1.6933617 3.5592482 + 7 8 9 + 1 0.5502814 1.3604832 -1.3163454 + 2 -0.7260105 -1.4648122 2.0524671 + 3 -2.0034981 1.0335954 -1.0850821 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6632527 -1.5401963 -1.7941448 -0.0361403 2.5557366 5.8835783 + 2 10.3761492 -1.3894115 -8.6710748 -1.2360181 -6.5681073 7.6268181 + 3 -3.0440110 0.6103117 2.4529331 0.1698645 -1.6933617 3.5592482 + 7 8 9 + 1 0.5502814 1.3604832 -1.3163454 + 2 -0.7260105 -1.4648122 2.0524671 + 3 -2.0034981 1.0335954 -1.0850821 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5488786 4.4494035 2.0983959 -0.2159030 -4.1354427 -13.2589925 + 2 -23.1037946 3.8355500 18.5608018 2.6636321 10.8090531 -13.3075002 + 3 6.6974020 -1.7624715 -4.8823821 -0.1421709 2.0669804 -7.5019049 + 7 8 9 + 1 -1.1755266 -3.7083972 4.3975841 + 2 1.8743633 4.1022320 -5.4343375 + 3 5.8830743 -3.2716571 2.9131299 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718604 -0.4010706 0.3486573 0.0381619 -0.1886890 0.6774075 + 2 1.1694430 -0.3044819 -0.8119470 -0.1234262 -0.1632668 0.1401987 + 3 -0.3237269 0.1513161 0.1840993 0.0037054 0.0286172 0.5111336 + 7 8 9 + 1 0.0558226 0.3013569 -0.6597863 + 2 -0.1092514 -0.3129512 0.5156828 + 3 -0.5017203 0.3100112 -0.3634357 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387120 -2.5736855 -0.6017757 0.2210546 1.7386834 6.7768602 + 2 11.7230815 -2.1935166 -9.1830535 -1.3243444 -4.0662063 5.5466367 + 3 -3.3752253 1.0263127 2.2666316 -0.0317414 -0.3835170 3.4863990 + 7 8 9 + 1 0.5782965 2.0976938 -2.4984153 + 2 -1.0577469 -2.3784314 2.9335808 + 3 -3.4640721 1.9818217 -1.5066092 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387120 -2.5736855 -0.6017757 0.2210546 1.7386834 6.7768602 + 2 11.7230815 -2.1935166 -9.1830535 -1.3243444 -4.0662063 5.5466367 + 3 -3.3752253 1.0263127 2.2666316 -0.0317414 -0.3835170 3.4863990 + 7 8 9 + 1 0.5782965 2.0976938 -2.4984153 + 2 -1.0577469 -2.3784314 2.9335808 + 3 -3.4640721 1.9818217 -1.5066092 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249480 0.0655373 -0.0510958 -0.0072222 0.0297312 -0.0788439 + 2 -0.1648600 0.0518833 0.1051697 0.0202463 -0.0115983 -0.0061440 + 3 0.0455762 -0.0254586 -0.0212956 0.0003251 -0.0192592 -0.0548614 + 7 8 9 + 1 -0.0089060 -0.0511059 0.0769572 + 2 0.0187415 0.0539466 -0.0673850 + 3 0.0867912 -0.0538166 0.0419989 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000015 -0.0000116 0.0000369 -0.0000490 0.0000196 0.0000096 + 2 0.0000191 0.0000233 -0.0001038 0.0000897 -0.0001255 0.0000092 + 3 0.0000151 0.0000104 -0.0000137 -0.0000172 -0.0005404 0.0000146 + 7 8 9 + 1 -0.0000321 0.0000309 -0.0000058 + 2 0.0000960 -0.0000162 0.0000082 + 3 0.0005749 -0.0000455 0.0000019 + Max gradient component = 5.749E-04 + RMS gradient = 1.584E-04 + Gradient time: CPU 10.56 s wall 10.65 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2267876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3385217827 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.406975 3.992556 3.088301 1.957616 1.097274 2.097866 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.836680 + H ( 9) 2.388114 2.840515 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4634303085 2.81E-05 + 2 -229.4630874680 4.27E-06 + 3 -229.4630875428 3.08E-06 + 4 -229.4630875816 8.56E-07 + 5 -229.4630875839 3.01E-07 + 6 -229.4630875841 1.44E-07 + 7 -229.4630875843 3.55E-08 + 8 -229.4630875842 1.53E-08 + 9 -229.4630875840 5.76E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 57.83 s wall 60.25 s + SCF energy in the final basis set = -229.4630875840 + Total energy in the final basis set = -229.4630875840 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.234 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.938 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.808 3.880 + 3.963 4.005 4.030 4.075 4.086 4.096 4.192 4.226 + 4.251 4.339 4.387 4.878 4.927 4.980 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.775 5.899 6.192 6.374 + 6.496 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.136 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.237 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.277 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.818 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.255 4.262 4.355 4.404 4.915 4.939 4.998 5.011 + 5.075 5.092 5.138 5.151 5.215 5.259 5.298 5.344 + 5.361 5.454 5.497 5.531 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.143 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223889 0.070306 + 2 H 0.167037 0.099232 + 3 C -0.047886 0.329942 + 4 H 0.147808 -0.059514 + 5 C -0.417067 0.522062 + 6 O -0.283195 0.048260 + 7 H 0.184523 0.001519 + 8 H 0.182200 -0.010698 + 9 H 0.290469 -0.001109 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7587 Y 2.3052 Z 0.4091 + Tot 2.4611 + Quadrupole Moments (Debye-Ang) + XX -27.3903 XY 0.9720 YY -24.1184 + XZ -1.9337 YZ -1.0555 ZZ -24.8726 + Octopole Moments (Debye-Ang^2) + XXX 5.0982 XXY 9.7090 XYY 0.7080 + YYY -6.6801 XXZ -1.7178 XYZ 1.2219 + YYZ 0.3730 XZZ 0.5036 YZZ -0.8213 + ZZZ 0.9534 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9257 XXXY 3.5606 XXYY -70.2010 + XYYY 2.0634 YYYY -97.2012 XXXZ -0.0830 + XXYZ -3.2277 XYYZ -0.2217 YYYZ -1.7785 + XXZZ -58.3810 XYZZ -0.8370 YYZZ -22.8965 + XZZZ 0.4560 YZZZ -0.2392 ZZZZ -36.6069 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6633431 -1.5402064 -1.7942810 -0.0362511 2.5549174 5.8835524 + 2 10.3761928 -1.3894126 -8.6710613 -1.2360291 -6.5667826 7.6275438 + 3 -3.0440914 0.6103077 2.4528875 0.1698908 -1.6886216 3.5594528 + 7 8 9 + 1 0.5514206 1.3605537 -1.3163626 + 2 -0.7280925 -1.4648702 2.0525117 + 3 -2.0084657 1.0337404 -1.0851005 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6633431 -1.5402064 -1.7942810 -0.0362511 2.5549174 5.8835524 + 2 10.3761928 -1.3894126 -8.6710613 -1.2360291 -6.5667826 7.6275438 + 3 -3.0440914 0.6103077 2.4528875 0.1698908 -1.6886216 3.5594528 + 7 8 9 + 1 0.5514206 1.3605537 -1.3163626 + 2 -0.7280925 -1.4648702 2.0525117 + 3 -2.0084657 1.0337404 -1.0851005 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5489604 4.4494403 2.0985899 -0.2160861 -4.1319279 -13.2590597 + 2 -23.1037996 3.8355284 18.5608404 2.6636106 10.8041837 -13.3082355 + 3 6.6975686 -1.7624738 -4.8821866 -0.1422787 2.0603765 -7.5031764 + 7 8 9 + 1 -1.1782617 -3.7091602 4.3975051 + 2 1.8798524 4.1025133 -5.4344936 + 3 5.8885274 -3.2696623 2.9133053 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718526 -0.4010697 0.3486506 0.0382390 -0.1891418 0.6774034 + 2 1.1694365 -0.3044785 -0.8119529 -0.1234191 -0.1625799 0.1400442 + 3 -0.3237225 0.1513169 0.1840990 0.0036830 0.0296134 0.5111524 + 7 8 9 + 1 0.0560928 0.3014427 -0.6597645 + 2 -0.1097264 -0.3130096 0.5156856 + 3 -0.5024974 0.3098022 -0.3634471 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387106 -2.5737132 -0.6018262 0.2212727 1.7363092 6.7769471 + 2 11.7230491 -2.1934969 -9.1831006 -1.3243201 -4.0631344 5.5468279 + 3 -3.3753157 1.0263189 2.2664792 -0.0316249 -0.3813984 3.4874687 + 7 8 9 + 1 0.5797661 2.0982894 -2.4983344 + 2 -1.0609287 -2.3785886 2.9336922 + 3 -3.4650587 1.9798892 -1.5067583 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387106 -2.5737132 -0.6018262 0.2212727 1.7363092 6.7769471 + 2 11.7230491 -2.1934969 -9.1831006 -1.3243201 -4.0631344 5.5468279 + 3 -3.3753157 1.0263189 2.2664792 -0.0316249 -0.3813984 3.4874687 + 7 8 9 + 1 0.5797661 2.0982894 -2.4983344 + 2 -1.0609287 -2.3785886 2.9336922 + 3 -3.4650587 1.9798892 -1.5067583 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249460 0.0655375 -0.0510965 -0.0072302 0.0297996 -0.0788451 + 2 -0.1648586 0.0518828 0.1051705 0.0202453 -0.0116913 -0.0061284 + 3 0.0455759 -0.0254588 -0.0212941 0.0003246 -0.0193891 -0.0548771 + 7 8 9 + 1 -0.0089508 -0.0511156 0.0769551 + 2 0.0188183 0.0539472 -0.0673857 + 3 0.0868868 -0.0537701 0.0420018 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000000 -0.0000115 0.0000369 -0.0000557 -0.0000435 -0.0000019 + 2 0.0000202 0.0000231 -0.0001040 0.0000877 -0.0000045 0.0000521 + 3 0.0000148 0.0000110 -0.0000150 -0.0000051 0.0005809 0.0000203 + 7 8 9 + 1 0.0000669 0.0000100 -0.0000013 + 2 -0.0000769 -0.0000079 0.0000102 + 3 -0.0006075 -0.0000006 0.0000012 + Max gradient component = 6.075E-04 + RMS gradient = 1.663E-04 + Gradient time: CPU 10.63 s wall 10.65 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9147098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3372996628 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.940985 4.102614 3.350995 2.015466 1.091393 2.041993 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837334 + H ( 9) 2.388543 2.840062 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630205234 1.85E-05 + 2 -229.4630878628 2.54E-06 + 3 -229.4630878957 1.18E-06 + 4 -229.4630879012 3.89E-07 + 5 -229.4630879016 1.38E-07 + 6 -229.4630879017 3.56E-08 + 7 -229.4630879018 1.76E-08 + 8 -229.4630879018 1.02E-08 + 9 -229.4630879017 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 57.33 s wall 59.93 s + SCF energy in the final basis set = -229.4630879017 + Total energy in the final basis set = -229.4630879017 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.085 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.162 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.549 3.623 3.669 3.730 3.763 3.783 3.807 3.881 + 3.963 4.005 4.030 4.075 4.086 4.096 4.192 4.225 + 4.251 4.339 4.387 4.877 4.927 4.980 5.001 5.079 + 5.082 5.130 5.145 5.203 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.775 5.899 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.136 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.074 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.011 + 5.075 5.092 5.138 5.151 5.215 5.259 5.298 5.344 + 5.361 5.453 5.497 5.530 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.975 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.142 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223904 0.070286 + 2 H 0.167029 0.099229 + 3 C -0.047888 0.329927 + 4 H 0.147803 -0.059491 + 5 C -0.416949 0.522098 + 6 O -0.283189 0.048229 + 7 H 0.184248 0.001514 + 8 H 0.182364 -0.010690 + 9 H 0.290486 -0.001102 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7586 Y 2.3054 Z 0.4082 + Tot 2.4610 + Quadrupole Moments (Debye-Ang) + XX -27.3931 XY 0.9721 YY -24.1180 + XZ -1.9324 YZ -1.0569 ZZ -24.8725 + Octopole Moments (Debye-Ang^2) + XXX 5.1022 XXY 9.7059 XYY 0.7066 + YYY -6.6794 XXZ -1.7211 XYZ 1.2238 + YYZ 0.3689 XZZ 0.5023 YZZ -0.8209 + ZZZ 0.9483 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9341 XXXY 3.5659 XXYY -70.2018 + XYYY 2.0593 YYYY -97.1968 XXXZ -0.0707 + XXYZ -3.2312 XYYZ -0.2155 YYYZ -1.7880 + XXZZ -58.3826 XYZZ -0.8386 YYZZ -22.8993 + XZZZ 0.4652 YZZZ -0.2448 ZZZZ -36.6221 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6633444 -1.5402095 -1.7942951 -0.0362581 2.5553148 5.8837677 + 2 10.3762153 -1.3894120 -8.6710410 -1.2360098 -6.5661737 7.6273892 + 3 -3.0440671 0.6103097 2.4528974 0.1698580 -1.6923111 3.5593218 + 7 8 9 + 1 0.5508849 1.3604889 -1.3163493 + 2 -0.7270415 -1.4664301 2.0525037 + 3 -2.0060142 1.0351007 -1.0850953 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6633444 -1.5402095 -1.7942951 -0.0362581 2.5553148 5.8837677 + 2 10.3762153 -1.3894120 -8.6710410 -1.2360098 -6.5661737 7.6273892 + 3 -3.0440671 0.6103097 2.4528974 0.1698580 -1.6923111 3.5593218 + 7 8 9 + 1 0.5508849 1.3604889 -1.3163493 + 2 -0.7270415 -1.4664301 2.0525037 + 3 -2.0060142 1.0351007 -1.0850953 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5489824 4.4493403 2.0987299 -0.2167041 -4.1360295 -13.2590314 + 2 -23.1038349 3.8355102 18.5607175 2.6640589 10.8033844 -13.3086784 + 3 6.6974738 -1.7624764 -4.8821219 -0.1425934 2.0664825 -7.5023523 + 7 8 9 + 1 -1.1767174 -3.7060527 4.3974824 + 2 1.8768890 4.1063012 -5.4343480 + 3 5.8863648 -3.2738687 2.9130916 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718528 -0.4010610 0.3486430 0.0382701 -0.1887299 0.6773732 + 2 1.1694303 -0.3044759 -0.8119437 -0.1234558 -0.1625073 0.1401315 + 3 -0.3237206 0.1513153 0.1840927 0.0037183 0.0288067 0.5111304 + 7 8 9 + 1 0.0559481 0.3011768 -0.6597675 + 2 -0.1094863 -0.3133612 0.5156683 + 3 -0.5021470 0.3102336 -0.3634294 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387317 -2.5736189 -0.6019396 0.2218574 1.7394654 6.7767397 + 2 11.7230713 -2.1934810 -9.1830126 -1.3247454 -4.0628739 5.5473280 + 3 -3.3752492 1.0263198 2.2664162 -0.0313263 -0.3838953 3.4867924 + 7 8 9 + 1 0.5788360 2.0957146 -2.4983228 + 2 -1.0591334 -2.3807207 2.9335676 + 3 -3.4650557 1.9825621 -1.5065640 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387317 -2.5736189 -0.6019396 0.2218574 1.7394654 6.7767397 + 2 11.7230713 -2.1934810 -9.1830126 -1.3247454 -4.0628739 5.5473280 + 3 -3.3752492 1.0263198 2.2664162 -0.0313263 -0.3838953 3.4867924 + 7 8 9 + 1 0.5788360 2.0957146 -2.4983228 + 2 -1.0591334 -2.3807207 2.9335676 + 3 -3.4650557 1.9825621 -1.5065640 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249463 0.0655353 -0.0510935 -0.0072427 0.0297236 -0.0788374 + 2 -0.1648577 0.0518823 0.1051684 0.0202535 -0.0117056 -0.0061441 + 3 0.0455752 -0.0254586 -0.0212927 0.0003187 -0.0192729 -0.0548665 + 7 8 9 + 1 -0.0089244 -0.0510623 0.0769550 + 2 0.0187760 0.0540108 -0.0673836 + 3 0.0868479 -0.0538489 0.0419979 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000002 -0.0000137 0.0000447 -0.0000773 -0.0002555 0.0000117 + 2 0.0000242 0.0000236 -0.0001114 0.0001014 0.0001240 0.0000263 + 3 0.0000121 0.0000097 -0.0000083 -0.0000247 -0.0001901 0.0000257 + 7 8 9 + 1 0.0000272 0.0002652 -0.0000021 + 2 0.0000039 -0.0002000 0.0000080 + 3 -0.0000042 0.0001789 0.0000009 + Max gradient component = 2.652E-04 + RMS gradient = 1.044E-04 + Gradient time: CPU 10.60 s wall 10.65 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9167098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3321576502 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.942726 4.104614 3.352942 2.017407 1.092554 2.042548 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837892 + H ( 9) 2.388543 2.840968 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4628839395 1.81E-05 + 2 -229.4630879196 2.86E-06 + 3 -229.4630879551 2.19E-06 + 4 -229.4630879767 6.24E-07 + 5 -229.4630879785 2.72E-07 + 6 -229.4630879789 1.12E-07 + 7 -229.4630879791 2.56E-08 + 8 -229.4630879791 9.47E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 52.39 s wall 54.82 s + SCF energy in the final basis set = -229.4630879791 + Total energy in the final basis set = -229.4630879791 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.488 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.668 3.730 3.762 3.783 3.807 3.880 + 3.963 4.005 4.029 4.075 4.085 4.095 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.488 5.515 5.711 5.774 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.292 7.426 7.503 7.557 24.134 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.544 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.502 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.909 2.986 + 3.024 3.027 3.096 3.128 3.148 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.695 3.739 3.798 3.799 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.354 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.529 5.694 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.496 7.549 24.140 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223873 0.070336 + 2 H 0.167051 0.099231 + 3 C -0.047917 0.329980 + 4 H 0.147829 -0.059508 + 5 C -0.416877 0.521878 + 6 O -0.283073 0.048285 + 7 H 0.184299 0.001573 + 8 H 0.182091 -0.010661 + 9 H 0.290471 -0.001115 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7591 Y 2.3043 Z 0.4086 + Tot 2.4603 + Quadrupole Moments (Debye-Ang) + XX -27.3897 XY 0.9731 YY -24.1206 + XZ -1.9327 YZ -1.0558 ZZ -24.8742 + Octopole Moments (Debye-Ang^2) + XXX 5.1047 XXY 9.7088 XYY 0.7122 + YYY -6.6869 XXZ -1.7228 XYZ 1.2227 + YYZ 0.3709 XZZ 0.5069 YZZ -0.8232 + ZZZ 0.9492 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9465 XXXY 3.5666 XXYY -70.2058 + XYYY 2.0767 YYYY -97.2146 XXXZ -0.0692 + XXYZ -3.2329 XYYZ -0.2185 YYYZ -1.7833 + XXZZ -58.3911 XYZZ -0.8332 YYZZ -22.9025 + XZZZ 0.4602 YZZZ -0.2420 ZZZZ -36.6276 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6632514 -1.5401932 -1.7941308 -0.0361334 2.5553433 5.8833634 + 2 10.3761267 -1.3894122 -8.6710950 -1.2360373 -6.5687171 7.6269721 + 3 -3.0440354 0.6103097 2.4529232 0.1698973 -1.6896797 3.5593794 + 7 8 9 + 1 0.5508158 1.3605450 -1.3163587 + 2 -0.7270589 -1.4632535 2.0524752 + 3 -2.0059438 1.0322364 -1.0850872 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6632514 -1.5401932 -1.7941308 -0.0361334 2.5553433 5.8833634 + 2 10.3761267 -1.3894122 -8.6710950 -1.2360373 -6.5687171 7.6269721 + 3 -3.0440354 0.6103097 2.4529232 0.1698973 -1.6896797 3.5593794 + 7 8 9 + 1 0.5508158 1.3605450 -1.3163587 + 2 -0.7270589 -1.4632535 2.0524752 + 3 -2.0059438 1.0322364 -1.0850872 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5488557 4.4495034 2.0982602 -0.2152883 -4.1313525 -13.2590221 + 2 -23.1037582 3.8355664 18.5609259 2.6631843 10.8098543 -13.3070561 + 3 6.6974943 -1.7624739 -4.8824387 -0.1418536 2.0608666 -7.5027262 + 7 8 9 + 1 -1.1770669 -3.7114964 4.3976070 + 2 1.8773221 4.0984450 -5.4344836 + 3 5.8852422 -3.2674532 2.9133425 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718602 -0.4010793 0.3486646 0.0381309 -0.1890992 0.6774378 + 2 1.1694492 -0.3044843 -0.8119563 -0.1233896 -0.1633398 0.1401114 + 3 -0.3237285 0.1513182 0.1841048 0.0036700 0.0294255 0.5111554 + 7 8 9 + 1 0.0559669 0.3016217 -0.6597833 + 2 -0.1094912 -0.3125995 0.5157002 + 3 -0.5020719 0.3095798 -0.3634533 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7386900 -2.5737797 -0.6016661 0.2204730 1.7355334 6.7770687 + 2 11.7230583 -2.1935310 -9.1831427 -1.3239196 -4.0664675 5.5461361 + 3 -3.3752898 1.0263164 2.2666873 -0.0320423 -0.3810105 3.4870726 + 7 8 9 + 1 0.5792237 2.1002644 -2.4984273 + 2 -1.0595398 -2.3762997 2.9337058 + 3 -3.4640818 1.9791506 -1.5068025 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7386900 -2.5737797 -0.6016661 0.2204730 1.7355334 6.7770687 + 2 11.7230583 -2.1935310 -9.1831427 -1.3239196 -4.0664675 5.5461361 + 3 -3.3752898 1.0263164 2.2666873 -0.0320423 -0.3810105 3.4870726 + 7 8 9 + 1 0.5792237 2.1002644 -2.4984273 + 2 -1.0595398 -2.3762997 2.9337058 + 3 -3.4640818 1.9791506 -1.5068025 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249476 0.0655395 -0.0510987 -0.0072098 0.0298072 -0.0788517 + 2 -0.1648609 0.0518838 0.1051717 0.0202382 -0.0115840 -0.0061284 + 3 0.0455769 -0.0254589 -0.0212968 0.0003311 -0.0193752 -0.0548719 + 7 8 9 + 1 -0.0089323 -0.0511592 0.0769574 + 2 0.0187836 0.0538831 -0.0673872 + 3 0.0868301 -0.0537380 0.0420028 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000017 -0.0000094 0.0000292 -0.0000276 0.0002322 -0.0000040 + 2 0.0000151 0.0000228 -0.0000963 0.0000760 -0.0002541 0.0000350 + 3 0.0000176 0.0000115 -0.0000202 0.0000024 0.0002267 0.0000093 + 7 8 9 + 1 0.0000072 -0.0002244 -0.0000049 + 2 0.0000158 0.0001753 0.0000105 + 3 -0.0000252 -0.0002244 0.0000022 + Max gradient component = 2.541E-04 + RMS gradient = 1.092E-04 + Gradient time: CPU 10.72 s wall 10.64 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2500227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3319608086 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.942320 4.103621 3.352176 2.016575 1.092539 2.043222 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837843 + H ( 9) 2.388543 2.841372 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630876157 5.31E-06 + 2 -229.4630879240 9.66E-07 + 3 -229.4630879304 1.01E-06 + 4 -229.4630879339 1.67E-07 + 5 -229.4630879344 8.52E-08 + 6 -229.4630879345 4.83E-08 + 7 -229.4630879346 2.25E-08 + 8 -229.4630879346 7.08E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 51.89 s wall 54.47 s + SCF energy in the final basis set = -229.4630879346 + Total energy in the final basis set = -229.4630879346 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.359 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.488 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.668 3.730 3.762 3.783 3.807 3.879 + 3.963 4.005 4.029 4.075 4.085 4.095 4.192 4.225 + 4.250 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.444 5.488 5.515 5.711 5.774 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.134 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.544 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.122 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.502 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.909 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.529 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.496 7.548 24.140 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223897 0.070301 + 2 H 0.167037 0.099229 + 3 C -0.047897 0.329948 + 4 H 0.147832 -0.059489 + 5 C -0.416892 0.522028 + 6 O -0.283129 0.048245 + 7 H 0.184300 0.001533 + 8 H 0.182149 -0.010688 + 9 H 0.290497 -0.001106 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7589 Y 2.3049 Z 0.4085 + Tot 2.4608 + Quadrupole Moments (Debye-Ang) + XX -27.3930 XY 0.9723 YY -24.1182 + XZ -1.9328 YZ -1.0566 ZZ -24.8743 + Octopole Moments (Debye-Ang^2) + XXX 5.1090 XXY 9.7064 XYY 0.7073 + YYY -6.6848 XXZ -1.7209 XYZ 1.2237 + YYZ 0.3692 XZZ 0.5062 YZZ -0.8236 + ZZZ 0.9494 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9637 XXXY 3.5739 XXYY -70.2034 + XYYY 2.0702 YYYY -97.2151 XXXZ -0.0731 + XXYZ -3.2322 XYYZ -0.2154 YYYZ -1.7860 + XXZZ -58.3906 XYZZ -0.8330 YYZZ -22.9034 + XZZZ 0.4611 YZZZ -0.2414 ZZZZ -36.6275 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6632536 -1.5402013 -1.7941859 -0.0361819 2.5565988 5.8837737 + 2 10.3761839 -1.3894080 -8.6710292 -1.2359914 -6.5673968 7.6267296 + 3 -3.0440428 0.6103097 2.4529131 0.1698805 -1.6897128 3.5594492 + 7 8 9 + 1 0.5508590 1.3589309 -1.3163398 + 2 -0.7270123 -1.4645505 2.0524747 + 3 -2.0059500 1.0322367 -1.0850836 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6632536 -1.5402013 -1.7941859 -0.0361819 2.5565988 5.8837737 + 2 10.3761839 -1.3894080 -8.6710292 -1.2359914 -6.5673968 7.6267296 + 3 -3.0440428 0.6103097 2.4529131 0.1698805 -1.6897128 3.5594492 + 7 8 9 + 1 0.5508590 1.3589309 -1.3163398 + 2 -0.7270123 -1.4645505 2.0524747 + 3 -2.0059500 1.0322367 -1.0850836 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5487914 4.4493413 2.0985200 -0.2161200 -4.1375828 -13.2580202 + 2 -23.1037644 3.8355241 18.5606310 2.6638709 10.8039029 -13.3084735 + 3 6.6975255 -1.7624643 -4.8822900 -0.1423520 2.0592986 -7.5014609 + 7 8 9 + 1 -1.1768287 -3.7054080 4.3973071 + 2 1.8771867 4.1059581 -5.4348357 + 3 5.8855450 -3.2666947 2.9128928 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718544 -0.4010629 0.3486572 0.0381839 -0.1884621 0.6772919 + 2 1.1694331 -0.3044793 -0.8119415 -0.1234472 -0.1627091 0.1402480 + 3 -0.3237295 0.1513153 0.1841018 0.0036979 0.0295654 0.5110449 + 7 8 9 + 1 0.0559337 0.3010675 -0.6597548 + 2 -0.1094894 -0.3133458 0.5157312 + 3 -0.5020937 0.3095113 -0.3634135 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7386293 -2.5736252 -0.6018561 0.2212870 1.7398952 6.7758261 + 2 11.7230280 -2.1934962 -9.1829362 -1.3245891 -4.0623947 5.5476358 + 3 -3.3753161 1.0263081 2.2665576 -0.0315654 -0.3795781 3.4858648 + 7 8 9 + 1 0.5789765 2.0962993 -2.4981734 + 2 -1.0594481 -2.3818225 2.9340231 + 3 -3.4643561 1.9784764 -1.5063912 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7386293 -2.5736252 -0.6018561 0.2212870 1.7398952 6.7758261 + 2 11.7230280 -2.1934962 -9.1829362 -1.3245891 -4.0623947 5.5476358 + 3 -3.3753161 1.0263081 2.2665576 -0.0315654 -0.3795781 3.4858648 + 7 8 9 + 1 0.5789765 2.0962993 -2.4981734 + 2 -1.0594481 -2.3818225 2.9340231 + 3 -3.4643561 1.9784764 -1.5063912 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249464 0.0655359 -0.0510944 -0.0072286 0.0296927 -0.0788208 + 2 -0.1648580 0.0518829 0.1051682 0.0202507 -0.0116924 -0.0061639 + 3 0.0455770 -0.0254585 -0.0212951 0.0003230 -0.0194051 -0.0548485 + 7 8 9 + 1 -0.0089267 -0.0510567 0.0769522 + 2 0.0187825 0.0540241 -0.0673939 + 3 0.0868359 -0.0537237 0.0419949 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000005 -0.0000121 0.0000408 -0.0000597 0.0001417 0.0000507 + 2 0.0000226 0.0000235 -0.0001077 0.0000938 -0.0002901 -0.0000241 + 3 0.0000141 0.0000103 -0.0000126 -0.0000160 0.0001681 0.0000494 + 7 8 9 + 1 0.0000137 -0.0001670 -0.0000087 + 2 0.0000194 0.0002632 -0.0000005 + 3 -0.0000188 -0.0001940 -0.0000005 + Max gradient component = 2.901E-04 + RMS gradient = 1.057E-04 + Gradient time: CPU 10.54 s wall 10.64 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2480227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3374971044 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941392 4.103607 3.351761 2.016299 1.091407 2.041319 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.837383 + H ( 9) 2.388543 2.839657 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4632933011 1.78E-05 + 2 -229.4630878315 2.97E-06 + 3 -229.4630878528 3.05E-06 + 4 -229.4630878876 5.27E-07 + 5 -229.4630878884 2.92E-07 + 6 -229.4630878888 1.01E-07 + 7 -229.4630878888 4.35E-08 + 8 -229.4630878888 1.59E-08 + 9 -229.4630878888 7.62E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 57.50 s wall 59.95 s + SCF energy in the final basis set = -229.4630878888 + Total energy in the final basis set = -229.4630878888 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.162 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.881 + 3.963 4.005 4.030 4.075 4.086 4.096 4.192 4.225 + 4.251 4.339 4.387 4.877 4.927 4.980 5.001 5.079 + 5.082 5.130 5.145 5.203 5.242 5.295 5.349 5.369 + 5.445 5.489 5.515 5.711 5.775 5.899 6.192 6.374 + 6.496 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.136 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.277 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.247 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.011 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.454 5.496 5.530 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.142 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223880 0.070322 + 2 H 0.167042 0.099232 + 3 C -0.047908 0.329960 + 4 H 0.147801 -0.059510 + 5 C -0.416934 0.521947 + 6 O -0.283133 0.048269 + 7 H 0.184247 0.001555 + 8 H 0.182306 -0.010663 + 9 H 0.290459 -0.001111 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7588 Y 2.3048 Z 0.4083 + Tot 2.4606 + Quadrupole Moments (Debye-Ang) + XX -27.3898 XY 0.9729 YY -24.1204 + XZ -1.9323 YZ -1.0561 ZZ -24.8724 + Octopole Moments (Debye-Ang^2) + XXX 5.0979 XXY 9.7083 XYY 0.7116 + YYY -6.6815 XXZ -1.7230 XYZ 1.2227 + YYZ 0.3706 XZZ 0.5030 YZZ -0.8205 + ZZZ 0.9481 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9168 XXXY 3.5585 XXYY -70.2041 + XYYY 2.0658 YYYY -97.1963 XXXZ -0.0667 + XXYZ -3.2318 XYYZ -0.2186 YYYZ -1.7853 + XXZZ -58.3831 XYZZ -0.8387 YYZZ -22.8984 + XZZZ 0.4643 YZZZ -0.2454 ZZZZ -36.6223 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6633422 -1.5402014 -1.7942399 -0.0362094 2.5540554 5.8833567 + 2 10.3761580 -1.3894161 -8.6711069 -1.2360558 -6.5674982 7.6276326 + 3 -3.0440597 0.6103097 2.4529076 0.1698749 -1.6922778 3.5592518 + 7 8 9 + 1 0.5508416 1.3621075 -1.3163683 + 2 -0.7270882 -1.4651295 2.0525042 + 3 -2.0060080 1.0351004 -1.0850989 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6633422 -1.5402014 -1.7942399 -0.0362094 2.5540554 5.8833567 + 2 10.3761580 -1.3894161 -8.6711069 -1.2360558 -6.5674982 7.6276326 + 3 -3.0440597 0.6103097 2.4529076 0.1698749 -1.6922778 3.5592518 + 7 8 9 + 1 0.5508416 1.3621075 -1.3163683 + 2 -0.7270882 -1.4651295 2.0525042 + 3 -2.0060080 1.0351004 -1.0850989 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5490483 4.4495032 2.0984627 -0.2158677 -4.1297916 -13.2600324 + 2 -23.1038288 3.8355561 18.5610082 2.6633703 10.8093516 -13.3072556 + 3 6.6974476 -1.7624749 -4.8822889 -0.1420976 2.0680568 -7.5036199 + 7 8 9 + 1 -1.1769572 -3.7121483 4.3977831 + 2 1.8770238 4.0987705 -5.4339962 + 3 5.8860616 -3.2746276 2.9135430 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718587 -0.4010775 0.3486510 0.0382168 -0.1893680 0.6775191 + 2 1.1694464 -0.3044813 -0.8119581 -0.1233980 -0.1631398 0.1399944 + 3 -0.3237202 0.1513172 0.1840974 0.0036906 0.0286663 0.5112410 + 7 8 9 + 1 0.0559816 0.3017318 -0.6597961 + 2 -0.1094879 -0.3126129 0.5156374 + 3 -0.5021252 0.3103022 -0.3634694 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387939 -2.5737742 -0.6017429 0.2210391 1.7351003 6.7779819 + 2 11.7231018 -2.1935189 -9.1832152 -1.3240740 -4.0669573 5.5458227 + 3 -3.3752270 1.0263181 2.2665623 -0.0318010 -0.3853335 3.4880025 + 7 8 9 + 1 0.5790847 2.0996823 -2.4985773 + 2 -1.0592245 -2.3751851 2.9332504 + 3 -3.4647810 1.9832365 -1.5069769 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387939 -2.5737742 -0.6017429 0.2210391 1.7351003 6.7779819 + 2 11.7231018 -2.1935189 -9.1832152 -1.3240740 -4.0669573 5.5458227 + 3 -3.3752270 1.0263181 2.2665623 -0.0318010 -0.3853335 3.4880025 + 7 8 9 + 1 0.5790847 2.0996823 -2.4985773 + 2 -1.0592245 -2.3751851 2.9332504 + 3 -3.4647810 1.9832365 -1.5069769 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249475 0.0655390 -0.0510979 -0.0072238 0.0298382 -0.0788683 + 2 -0.1648606 0.0518833 0.1051719 0.0202409 -0.0115970 -0.0061084 + 3 0.0455752 -0.0254588 -0.0212948 0.0003267 -0.0192429 -0.0548900 + 7 8 9 + 1 -0.0089300 -0.0511649 0.0769602 + 2 0.0187772 0.0538696 -0.0673768 + 3 0.0868420 -0.0538632 0.0420058 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000011 -0.0000110 0.0000330 -0.0000450 -0.0001657 -0.0000431 + 2 0.0000167 0.0000230 -0.0001001 0.0000835 0.0001593 0.0000856 + 3 0.0000159 0.0000112 -0.0000164 -0.0000064 -0.0001312 -0.0000145 + 7 8 9 + 1 0.0000207 0.0002084 0.0000016 + 2 0.0000004 -0.0002874 0.0000190 + 3 -0.0000106 0.0001484 0.0000036 + Max gradient component = 2.874E-04 + RMS gradient = 9.625E-05 + Gradient time: CPU 10.62 s wall 10.64 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4844501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3366817843 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941690 4.103611 3.351870 2.016239 1.091388 2.042139 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.836680 + H ( 9) 2.388543 2.840272 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630928068 5.37E-06 + 2 -229.4630879396 1.26E-06 + 3 -229.4630879410 1.45E-06 + 4 -229.4630879472 1.22E-07 + 5 -229.4630879472 5.50E-08 + 6 -229.4630879471 3.88E-08 + 7 -229.4630879470 8.57E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 45.45 s wall 47.88 s + SCF energy in the final basis set = -229.4630879470 + Total energy in the final basis set = -229.4630879470 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.938 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.135 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.881 + 3.963 4.005 4.030 4.075 4.086 4.096 4.192 4.226 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.295 5.349 5.369 + 5.445 5.489 5.515 5.711 5.775 5.899 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.136 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.909 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.263 4.355 4.404 4.915 4.939 4.998 5.011 + 5.075 5.092 5.138 5.151 5.215 5.259 5.298 5.344 + 5.361 5.453 5.497 5.531 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.420 7.496 7.549 24.142 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223882 0.070325 + 2 H 0.167042 0.099234 + 3 C -0.047892 0.329971 + 4 H 0.147840 -0.059525 + 5 C -0.416999 0.521982 + 6 O -0.283186 0.048265 + 7 H 0.184265 0.001522 + 8 H 0.182324 -0.010662 + 9 H 0.290487 -0.001111 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7588 Y 2.3051 Z 0.4084 + Tot 2.4609 + Quadrupole Moments (Debye-Ang) + XX -27.3892 XY 0.9718 YY -24.1179 + XZ -1.9332 YZ -1.0560 ZZ -24.8745 + Octopole Moments (Debye-Ang^2) + XXX 5.0972 XXY 9.7108 XYY 0.7069 + YYY -6.6798 XXZ -1.7210 XYZ 1.2219 + YYZ 0.3698 XZZ 0.5064 YZZ -0.8231 + ZZZ 0.9451 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9127 XXXY 3.5561 XXYY -70.1957 + XYYY 2.0610 YYYY -97.1965 XXXZ -0.0691 + XXYZ -3.2304 XYYZ -0.2175 YYYZ -1.7883 + XXZZ -58.3884 XYZZ -0.8342 YYZZ -22.9011 + XZZZ 0.4682 YZZZ -0.2471 ZZZZ -36.6228 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6633137 -1.5402014 -1.7942258 -0.0362153 2.5540113 5.8835366 + 2 10.3761794 -1.3894121 -8.6710653 -1.2360208 -6.5661629 7.6272793 + 3 -3.0440177 0.6103138 2.4529536 0.1699079 -1.6910299 3.5596001 + 7 8 9 + 1 0.5508150 1.3619513 -1.3163580 + 2 -0.7270212 -1.4662736 2.0524971 + 3 -2.0060516 1.0334050 -1.0850812 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6633137 -1.5402014 -1.7942258 -0.0362153 2.5540113 5.8835366 + 2 10.3761794 -1.3894121 -8.6710653 -1.2360208 -6.5661629 7.6272793 + 3 -3.0440177 0.6103138 2.4529536 0.1699079 -1.6910299 3.5596001 + 7 8 9 + 1 0.5508150 1.3619513 -1.3163580 + 2 -0.7270212 -1.4662736 2.0524971 + 3 -2.0060516 1.0334050 -1.0850812 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5490069 4.4494801 2.0984314 -0.2158706 -4.1301196 -13.2587855 + 2 -23.1039469 3.8355539 18.5609653 2.6633742 10.8031091 -13.3089208 + 3 6.6974837 -1.7624592 -4.8824849 -0.1419753 2.0599127 -7.5019965 + 7 8 9 + 1 -1.1779329 -3.7117968 4.3975869 + 2 1.8780130 4.1062849 -5.4344327 + 3 5.8848026 -3.2663927 2.9131096 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718618 -0.4010751 0.3486533 0.0382187 -0.1893564 0.6774021 + 2 1.1694532 -0.3044818 -0.8119632 -0.1234066 -0.1624811 0.1401709 + 3 -0.3237322 0.1513153 0.1841082 0.0036715 0.0294371 0.5110562 + 7 8 9 + 1 0.0560523 0.3017428 -0.6597758 + 2 -0.1095766 -0.3133926 0.5156780 + 3 -0.5020245 0.3095996 -0.3634312 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387771 -2.5737528 -0.6017304 0.2210506 1.7354280 6.7767060 + 2 11.7231914 -2.1935206 -9.1832079 -1.3241035 -4.0626505 5.5476397 + 3 -3.3752946 1.0262997 2.2667032 -0.0319423 -0.3791936 3.4862273 + 7 8 9 + 1 0.5799968 2.0994898 -2.4984109 + 2 -1.0601760 -2.3808186 2.9336459 + 3 -3.4635786 1.9773718 -1.5065927 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387771 -2.5737528 -0.6017304 0.2210506 1.7354280 6.7767060 + 2 11.7231914 -2.1935206 -9.1832079 -1.3241035 -4.0626505 5.5476397 + 3 -3.3752946 1.0262997 2.2667032 -0.0319423 -0.3791936 3.4862273 + 7 8 9 + 1 0.5799968 2.0994898 -2.4984109 + 2 -1.0601760 -2.3808186 2.9336459 + 3 -3.4635786 1.9773718 -1.5065927 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249479 0.0655386 -0.0510981 -0.0072240 0.0298341 -0.0788415 + 2 -0.1648619 0.0518834 0.1051730 0.0202415 -0.0117136 -0.0061507 + 3 0.0455775 -0.0254584 -0.0212967 0.0003296 -0.0193914 -0.0548509 + 7 8 9 + 1 -0.0089489 -0.0511647 0.0769566 + 2 0.0187974 0.0540164 -0.0673854 + 3 0.0868149 -0.0537230 0.0419985 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000021 -0.0000106 0.0000304 -0.0000406 -0.0002027 0.0000178 + 2 0.0000152 0.0000228 -0.0000980 0.0000848 0.0001010 0.0000184 + 3 0.0000167 0.0000111 -0.0000166 -0.0000088 -0.0002650 0.0000361 + 7 8 9 + 1 -0.0000176 0.0002224 -0.0000012 + 2 0.0000365 -0.0001835 0.0000027 + 3 -0.0000372 0.0002607 0.0000030 + Max gradient component = 2.650E-04 + RMS gradient = 1.052E-04 + Gradient time: CPU 10.65 s wall 10.65 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4864501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3327750877 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.942022 4.103616 3.352068 2.016634 1.092559 2.042402 + H ( 9) 2.228097 3.766959 2.657725 2.278060 1.933068 0.968667 + H ( 7) H ( 8) + H ( 8) 1.838545 + H ( 9) 2.388543 2.840757 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4628738349 1.79E-05 + 2 -229.4630878043 2.93E-06 + 3 -229.4630878371 2.32E-06 + 4 -229.4630878583 6.49E-07 + 5 -229.4630878598 2.63E-07 + 6 -229.4630878601 1.02E-07 + 7 -229.4630878603 3.62E-08 + 8 -229.4630878603 1.83E-08 + 9 -229.4630878602 9.15E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 58.56 s wall 59.94 s + SCF energy in the final basis set = -229.4630878602 + Total energy in the final basis set = -229.4630878602 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.488 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.015 + 2.084 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.668 3.730 3.762 3.783 3.807 3.879 + 3.963 4.005 4.030 4.075 4.085 4.095 4.192 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.488 5.514 5.711 5.775 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.099 7.124 + 7.159 7.293 7.426 7.503 7.557 24.134 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.544 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.502 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.695 3.739 3.798 3.799 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.192 + 4.254 4.261 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.496 5.529 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.097 + 7.125 7.158 7.294 7.419 7.496 7.549 24.140 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223895 0.070298 + 2 H 0.167037 0.099227 + 3 C -0.047912 0.329936 + 4 H 0.147793 -0.059474 + 5 C -0.416828 0.521992 + 6 O -0.283076 0.048249 + 7 H 0.184281 0.001566 + 8 H 0.182131 -0.010689 + 9 H 0.290469 -0.001106 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7589 Y 2.3046 Z 0.4084 + Tot 2.4605 + Quadrupole Moments (Debye-Ang) + XX -27.3936 XY 0.9734 YY -24.1207 + XZ -1.9319 YZ -1.0567 ZZ -24.8722 + Octopole Moments (Debye-Ang^2) + XXX 5.1098 XXY 9.7040 XYY 0.7120 + YYY -6.6864 XXZ -1.7228 XYZ 1.2245 + YYZ 0.3700 XZZ 0.5027 YZZ -0.8210 + ZZZ 0.9523 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9679 XXXY 3.5764 XXYY -70.2118 + XYYY 2.0750 YYYY -97.2148 XXXZ -0.0708 + XXYZ -3.2337 XYYZ -0.2166 YYYZ -1.7830 + XXZZ -58.3853 XYZZ -0.8376 YYZZ -22.9007 + XZZZ 0.4572 YZZZ -0.2396 ZZZZ -36.6269 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6632820 -1.5402013 -1.7942000 -0.0361760 2.5566427 5.8835942 + 2 10.3761625 -1.3894121 -8.6710708 -1.2360264 -6.5687279 7.6270819 + 3 -3.0440848 0.6103056 2.4528670 0.1698475 -1.6909568 3.5591013 + 7 8 9 + 1 0.5508855 1.3590869 -1.3163500 + 2 -0.7270792 -1.4634099 2.0524818 + 3 -2.0059065 1.0339279 -1.0851013 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6632820 -1.5402013 -1.7942000 -0.0361760 2.5566427 5.8835942 + 2 10.3761625 -1.3894121 -8.6710708 -1.2360264 -6.5687279 7.6270819 + 3 -3.0440848 0.6103056 2.4528670 0.1698475 -1.6909568 3.5591013 + 7 8 9 + 1 0.5508855 1.3590869 -1.3163500 + 2 -0.7270792 -1.4634099 2.0524818 + 3 -2.0059065 1.0339279 -1.0851013 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5488325 4.4493642 2.0985518 -0.2161158 -4.1372568 -13.2592651 + 2 -23.1036463 3.8355263 18.5606741 2.6638671 10.8101292 -13.3068115 + 3 6.6974895 -1.7624795 -4.8820943 -0.1424755 2.0674314 -7.5030830 + 7 8 9 + 1 -1.1758534 -3.7057591 4.3975017 + 2 1.8761991 4.0984608 -5.4343988 + 3 5.8868020 -3.2749149 2.9133242 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718512 -0.4010651 0.3486548 0.0381819 -0.1884735 0.6774086 + 2 1.1694262 -0.3044787 -0.8119364 -0.1234386 -0.1633659 0.1400719 + 3 -0.3237174 0.1513172 0.1840909 0.0037171 0.0287959 0.5112296 + 7 8 9 + 1 0.0558629 0.3010566 -0.6597749 + 2 -0.1094009 -0.3125681 0.5156905 + 3 -0.5021942 0.3102123 -0.3634514 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7386459 -2.5736464 -0.6018692 0.2212742 1.7395694 6.7770997 + 2 11.7229384 -2.1934946 -9.1829438 -1.3245598 -4.0666904 5.5458222 + 3 -3.3752487 1.0263260 2.2664170 -0.0314228 -0.3857113 3.4876386 + 7 8 9 + 1 0.5780648 2.0964917 -2.4983385 + 2 -1.0584981 -2.3762015 2.9336275 + 3 -3.4655567 1.9843316 -1.5067736 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7386459 -2.5736464 -0.6018692 0.2212742 1.7395694 6.7770997 + 2 11.7229384 -2.1934946 -9.1829438 -1.3245598 -4.0666904 5.5458222 + 3 -3.3752487 1.0263260 2.2664170 -0.0314228 -0.3857113 3.4876386 + 7 8 9 + 1 0.5780648 2.0964917 -2.4983385 + 2 -1.0584981 -2.3762015 2.9336275 + 3 -3.4655567 1.9843316 -1.5067736 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249461 0.0655363 -0.0510942 -0.0072284 0.0296967 -0.0788475 + 2 -0.1648567 0.0518828 0.1051671 0.0202501 -0.0115761 -0.0061217 + 3 0.0455747 -0.0254589 -0.0212932 0.0003201 -0.0192568 -0.0548876 + 7 8 9 + 1 -0.0089079 -0.0510569 0.0769557 + 2 0.0187623 0.0538775 -0.0673853 + 3 0.0868631 -0.0538636 0.0420022 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000005 -0.0000124 0.0000433 -0.0000641 0.0001785 -0.0000100 + 2 0.0000241 0.0000237 -0.0001097 0.0000925 -0.0002312 0.0000429 + 3 0.0000133 0.0000104 -0.0000125 -0.0000136 0.0003023 -0.0000011 + 7 8 9 + 1 0.0000520 -0.0001809 -0.0000059 + 2 -0.0000168 0.0001588 0.0000157 + 3 0.0000077 -0.0003067 0.0000001 + Max gradient component = 3.067E-04 + RMS gradient = 1.159E-04 + Gradient time: CPU 10.64 s wall 10.64 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6276161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3322428846 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.227135 3.766212 2.656982 2.277767 1.933406 0.969411 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388867 2.840968 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4628489336 1.82E-05 + 2 -229.4630876242 3.53E-06 + 3 -229.4630876636 1.87E-06 + 4 -229.4630876740 7.52E-07 + 5 -229.4630876757 1.87E-07 + 6 -229.4630876757 1.02E-07 + 7 -229.4630876757 2.39E-08 + 8 -229.4630876757 9.26E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 52.70 s wall 54.53 s + SCF energy in the final basis set = -229.4630876757 + Total energy in the final basis set = -229.4630876757 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.464 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.004 4.029 4.075 4.085 4.096 4.191 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.444 5.488 5.514 5.711 5.775 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.974 7.081 7.096 7.124 + 7.159 7.292 7.426 7.503 7.558 24.135 24.290 49.752 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.470 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.704 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.191 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.495 5.529 5.694 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.094 + 7.125 7.158 7.294 7.419 7.496 7.549 24.141 24.294 + 49.755 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223869 0.070296 + 2 H 0.167042 0.099219 + 3 C -0.047945 0.329939 + 4 H 0.147880 -0.059475 + 5 C -0.416918 0.521982 + 6 O -0.283348 0.048265 + 7 H 0.184282 0.001550 + 8 H 0.182210 -0.010674 + 9 H 0.290665 -0.001103 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7604 Y 2.3051 Z 0.4081 + Tot 2.4613 + Quadrupole Moments (Debye-Ang) + XX -27.3925 XY 0.9709 YY -24.1205 + XZ -1.9318 YZ -1.0560 ZZ -24.8742 + Octopole Moments (Debye-Ang^2) + XXX 5.1034 XXY 9.7099 XYY 0.7132 + YYY -6.6804 XXZ -1.7231 XYZ 1.2221 + YYZ 0.3693 XZZ 0.5053 YZZ -0.8214 + ZZZ 0.9484 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9311 XXXY 3.5678 XXYY -70.2078 + XYYY 2.0653 YYYY -97.2130 XXXZ -0.0691 + XXYZ -3.2304 XYYZ -0.2159 YYYZ -1.7847 + XXZZ -58.3871 XYZZ -0.8355 YYZZ -22.9023 + XZZZ 0.4625 YZZZ -0.2432 ZZZZ -36.6266 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6636578 -1.5402049 -1.7942717 -0.0361781 2.5554805 5.8819459 + 2 10.3760113 -1.3894196 -8.6711989 -1.2360433 -6.5672242 7.6299749 + 3 -3.0440420 0.6103118 2.4529371 0.1698804 -1.6910008 3.5569676 + 7 8 9 + 1 0.5508644 1.3605231 -1.3145014 + 2 -0.7270334 -1.4648269 2.0497601 + 3 -2.0059704 1.0336638 -1.0827475 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6636578 -1.5402049 -1.7942717 -0.0361781 2.5554805 5.8819459 + 2 10.3760113 -1.3894196 -8.6711989 -1.2360433 -6.5672242 7.6299749 + 3 -3.0440420 0.6103118 2.4529371 0.1698804 -1.6910008 3.5569676 + 7 8 9 + 1 0.5508644 1.3605231 -1.3145014 + 2 -0.7270334 -1.4648269 2.0497601 + 3 -2.0059704 1.0336638 -1.0827475 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5492874 4.4493708 2.0992084 -0.2161893 -4.1332424 -13.2593353 + 2 -23.1030219 3.8356327 18.5605705 2.6634467 10.8060054 -13.3141971 + 3 6.6973035 -1.7625065 -4.8822091 -0.1420292 2.0636289 -7.4989059 + 7 8 9 + 1 -1.1770154 -3.7087794 4.3966951 + 2 1.8769179 4.1022788 -5.4276330 + 3 5.8857513 -3.2706227 2.9095898 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718681 -0.4010698 0.3485998 0.0382160 -0.1889638 0.6770105 + 2 1.1693865 -0.3044932 -0.8119042 -0.1234113 -0.1629564 0.1412350 + 3 -0.3237113 0.1513212 0.1840881 0.0036774 0.0291083 0.5104661 + 7 8 9 + 1 0.0559669 0.3013956 -0.6592872 + 2 -0.1094790 -0.3129709 0.5145935 + 3 -0.5021035 0.3098989 -0.3627453 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387088 -2.5736448 -0.6024084 0.2213220 1.7369487 6.7786896 + 2 11.7225102 -2.1935787 -9.1827552 -1.3241477 -4.0642417 5.5496155 + 3 -3.3751122 1.0263420 2.2664670 -0.0318660 -0.3823913 3.4859914 + 7 8 9 + 1 0.5791301 2.0979931 -2.4993215 + 2 -1.0591749 -2.3784436 2.9302161 + 3 -3.4645324 1.9808318 -1.5057304 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387088 -2.5736448 -0.6024084 0.2213220 1.7369487 6.7786896 + 2 11.7225102 -2.1935787 -9.1827552 -1.3241477 -4.0642417 5.5496155 + 3 -3.3751122 1.0263420 2.2664670 -0.0318660 -0.3823913 3.4859914 + 7 8 9 + 1 0.5791301 2.0979931 -2.4993215 + 2 -1.0591749 -2.3784436 2.9302161 + 3 -3.4645324 1.9808318 -1.5057304 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249476 0.0655360 -0.0510815 -0.0072307 0.0297780 -0.0788511 + 2 -0.1648470 0.0518847 0.1051612 0.0202435 -0.0116468 -0.0062388 + 3 0.0455727 -0.0254592 -0.0212926 0.0003284 -0.0193238 -0.0548200 + 7 8 9 + 1 -0.0089306 -0.0511106 0.0769429 + 2 0.0187770 0.0539453 -0.0672791 + 3 0.0868381 -0.0537924 0.0419490 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000003 -0.0000127 0.0000466 -0.0000600 0.0000010 -0.0005403 + 2 0.0000391 0.0000259 -0.0001266 0.0000878 -0.0000636 0.0003896 + 3 0.0000106 0.0000093 -0.0000094 -0.0000091 0.0000214 -0.0003008 + 7 8 9 + 1 0.0000154 0.0000218 0.0005280 + 2 0.0000076 -0.0000173 -0.0003424 + 3 -0.0000170 -0.0000207 0.0003157 + Max gradient component = 5.403E-04 + RMS gradient = 1.989E-04 + Gradient time: CPU 10.50 s wall 10.63 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6296161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3372179804 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.229059 3.767707 2.658468 2.278355 1.932730 0.967924 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388219 2.840062 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4637808521 3.20E-05 + 2 -229.4630875218 5.83E-06 + 3 -229.4630876178 3.71E-06 + 4 -229.4630876550 1.41E-06 + 5 -229.4630876609 2.90E-07 + 6 -229.4630876614 1.05E-07 + 7 -229.4630876615 5.79E-08 + 8 -229.4630876615 1.79E-08 + 9 -229.4630876615 9.48E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 57.62 s wall 60.38 s + SCF energy in the final basis set = -229.4630876615 + Total energy in the final basis set = -229.4630876615 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.015 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.782 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.436 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.193 4.225 + 4.251 4.338 4.387 4.877 4.927 4.980 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.516 5.711 5.775 5.899 6.192 6.374 + 6.495 6.757 6.824 6.891 6.975 7.081 7.102 7.124 + 7.159 7.293 7.427 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.277 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.193 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.011 + 5.075 5.092 5.138 5.151 5.215 5.259 5.298 5.344 + 5.361 5.454 5.497 5.530 5.695 5.776 5.893 6.186 + 6.383 6.495 6.759 6.821 6.885 6.975 7.073 7.101 + 7.125 7.158 7.294 7.420 7.496 7.548 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223909 0.070325 + 2 H 0.167037 0.099241 + 3 C -0.047860 0.329968 + 4 H 0.147753 -0.059523 + 5 C -0.416907 0.521995 + 6 O -0.282914 0.048248 + 7 H 0.184265 0.001537 + 8 H 0.182245 -0.010677 + 9 H 0.290291 -0.001114 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7573 Y 2.3046 Z 0.4087 + Tot 2.4600 + Quadrupole Moments (Debye-Ang) + XX -27.3903 XY 0.9743 YY -24.1180 + XZ -1.9333 YZ -1.0567 ZZ -24.8725 + Octopole Moments (Debye-Ang^2) + XXX 5.1035 XXY 9.7048 XYY 0.7056 + YYY -6.6859 XXZ -1.7208 XYZ 1.2244 + YYZ 0.3706 XZZ 0.5039 YZZ -0.8227 + ZZZ 0.9491 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9494 XXXY 3.5647 XXYY -70.1997 + XYYY 2.0707 YYYY -97.1984 XXXZ -0.0708 + XXYZ -3.2337 XYYZ -0.2182 YYYZ -1.7866 + XXZZ -58.3866 XYZZ -0.8362 YYZZ -22.8995 + XZZZ 0.4629 YZZZ -0.2436 ZZZZ -36.6231 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6629385 -1.5401978 -1.7941541 -0.0362132 2.5551746 5.8851835 + 2 10.3763303 -1.3894046 -8.6709373 -1.2360038 -6.5676679 7.6243798 + 3 -3.0440604 0.6103076 2.4528835 0.1698750 -1.6909886 3.5617395 + 7 8 9 + 1 0.5508362 1.3605137 -1.3182046 + 2 -0.7270671 -1.4648554 2.0552258 + 3 -2.0059876 1.0336719 -1.0874409 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6629385 -1.5401978 -1.7941541 -0.0362132 2.5551746 5.8851835 + 2 10.3763303 -1.3894046 -8.6709373 -1.2360038 -6.5676679 7.6243798 + 3 -3.0440604 0.6103076 2.4528835 0.1698750 -1.6909886 3.5617395 + 7 8 9 + 1 0.5508362 1.3605137 -1.3182046 + 2 -0.7270671 -1.4648554 2.0552258 + 3 -2.0059876 1.0336719 -1.0874409 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5485531 4.4494731 2.0977851 -0.2158124 -4.1341213 -13.2587000 + 2 -23.1045674 3.8354456 18.5610654 2.6637965 10.8072424 -13.3015375 + 3 6.6976652 -1.7624395 -4.8823578 -0.1424178 2.0637229 -7.5061727 + 7 8 9 + 1 -1.1767701 -3.7087816 4.3983742 + 2 1.8772929 4.1024663 -5.4412042 + 3 5.8858557 -3.2706990 2.9168431 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718452 -0.4010704 0.3487075 0.0381859 -0.1888675 0.6777965 + 2 1.1694926 -0.3044672 -0.8119951 -0.1234341 -0.1628911 0.1390080 + 3 -0.3237379 0.1513119 0.1841099 0.0037109 0.0291235 0.5118192 + 7 8 9 + 1 0.0559483 0.3014043 -0.6602594 + 2 -0.1094984 -0.3129899 0.5167753 + 3 -0.5021154 0.3099148 -0.3641369 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387146 -2.5737541 -0.6012005 0.2210166 1.7380370 6.7751074 + 2 11.7236164 -2.1934347 -9.1833931 -1.3245172 -4.0651077 5.5438529 + 3 -3.3754272 1.0262902 2.2666422 -0.0315026 -0.3825175 3.4878701 + 7 8 9 + 1 0.5789308 2.0979935 -2.4974162 + 2 -1.0594980 -2.3785763 2.9370577 + 3 -3.4646050 1.9808812 -1.5076314 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387146 -2.5737541 -0.6012005 0.2210166 1.7380370 6.7751074 + 2 11.7236164 -2.1934347 -9.1833931 -1.3245172 -4.0651077 5.5438529 + 3 -3.3754272 1.0262902 2.2666422 -0.0315026 -0.3825175 3.4878701 + 7 8 9 + 1 0.5789308 2.0979935 -2.4974162 + 2 -1.0594980 -2.3785763 2.9370577 + 3 -3.4646050 1.9808812 -1.5076314 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249464 0.0655389 -0.0511106 -0.0072220 0.0297530 -0.0788375 + 2 -0.1648716 0.0518814 0.1051788 0.0202482 -0.0116425 -0.0060338 + 3 0.0455794 -0.0254582 -0.0212970 0.0003214 -0.0193244 -0.0549183 + 7 8 9 + 1 -0.0089262 -0.0511109 0.0769690 + 2 0.0187827 0.0539485 -0.0674916 + 3 0.0868399 -0.0537943 0.0420515 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000012 -0.0000104 0.0000274 -0.0000451 -0.0000242 0.0005500 + 2 0.0000004 0.0000206 -0.0000813 0.0000895 -0.0000669 -0.0003306 + 3 0.0000192 0.0000120 -0.0000193 -0.0000131 0.0000159 0.0003379 + 7 8 9 + 1 0.0000190 0.0000190 -0.0005370 + 2 0.0000121 -0.0000069 0.0003630 + 3 -0.0000125 -0.0000254 -0.0003147 + Max gradient component = 5.500E-04 + RMS gradient = 1.992E-04 + Gradient time: CPU 10.55 s wall 10.61 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1866019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3386071205 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.227824 3.766320 2.657070 2.277113 1.932127 0.968158 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.387700 2.839657 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4630199853 9.00E-06 + 2 -229.4630878052 1.75E-06 + 3 -229.4630878161 1.06E-06 + 4 -229.4630878189 6.00E-07 + 5 -229.4630878200 1.59E-07 + 6 -229.4630878199 7.16E-08 + 7 -229.4630878199 1.40E-08 + 8 -229.4630878199 6.86E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 52.09 s wall 54.24 s + SCF energy in the final basis set = -229.4630878199 + Total energy in the final basis set = -229.4630878199 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.212 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.941 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.085 2.211 2.238 2.284 2.408 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.086 4.096 4.193 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.775 5.898 6.192 6.374 + 6.495 6.757 6.824 6.891 6.975 7.081 7.102 7.124 + 7.159 7.293 7.426 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.277 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.193 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.011 + 5.075 5.092 5.138 5.151 5.215 5.259 5.298 5.344 + 5.361 5.454 5.497 5.530 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.975 7.073 7.100 + 7.125 7.158 7.294 7.419 7.496 7.549 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223827 0.070319 + 2 H 0.167037 0.099233 + 3 C -0.047923 0.329967 + 4 H 0.147819 -0.059506 + 5 C -0.416969 0.522006 + 6 O -0.282895 0.048221 + 7 H 0.184284 0.001550 + 8 H 0.182211 -0.010680 + 9 H 0.290263 -0.001110 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7592 Y 2.3065 Z 0.4083 + Tot 2.4623 + Quadrupole Moments (Debye-Ang) + XX -27.3894 XY 0.9720 YY -24.1233 + XZ -1.9324 YZ -1.0558 ZZ -24.8725 + Octopole Moments (Debye-Ang^2) + XXX 5.1021 XXY 9.7058 XYY 0.7126 + YYY -6.6768 XXZ -1.7225 XYZ 1.2224 + YYZ 0.3689 XZZ 0.5039 YZZ -0.8230 + ZZZ 0.9486 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9234 XXXY 3.5715 XXYY -70.2015 + XYYY 2.0658 YYYY -97.2110 XXXZ -0.0692 + XXYZ -3.2314 XYYZ -0.2166 YYYZ -1.7837 + XXZZ -58.3844 XYZZ -0.8349 YYZZ -22.8988 + XZZZ 0.4629 YZZZ -0.2434 ZZZZ -36.6230 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6634573 -1.5402089 -1.7943437 -0.0362155 2.5555497 5.8863638 + 2 10.3763283 -1.3894133 -8.6710938 -1.2360637 -6.5678314 7.6277323 + 3 -3.0440486 0.6103115 2.4529340 0.1698863 -1.6909778 3.5609857 + 7 8 9 + 1 0.5508672 1.3605327 -1.3190879 + 2 -0.7270735 -1.4648559 2.0522710 + 3 -2.0060013 1.0336755 -1.0867652 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6634573 -1.5402089 -1.7943437 -0.0362155 2.5555497 5.8863638 + 2 10.3763283 -1.3894133 -8.6710938 -1.2360637 -6.5678314 7.6277323 + 3 -3.0440486 0.6103115 2.4529340 0.1698863 -1.6909778 3.5609857 + 7 8 9 + 1 0.5508672 1.3605327 -1.3190879 + 2 -0.7270735 -1.4648559 2.0522710 + 3 -2.0060013 1.0336755 -1.0867652 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5491232 4.4494306 2.0989121 -0.2157036 -4.1336590 -13.2656423 + 2 -23.1041865 3.8355484 18.5610016 2.6637750 10.8058111 -13.3108094 + 3 6.6974843 -1.7625154 -4.8822684 -0.1421872 2.0636279 -7.5061747 + 7 8 9 + 1 -1.1770353 -3.7086361 4.4032104 + 2 1.8773369 4.1020709 -5.4305481 + 3 5.8859071 -3.2706734 2.9167996 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718589 -0.4010745 0.3486466 0.0381759 -0.1889402 0.6784775 + 2 1.1694560 -0.3044845 -0.8119671 -0.1234294 -0.1628349 0.1403056 + 3 -0.3237259 0.1513222 0.1840941 0.0036909 0.0291127 0.5117226 + 7 8 9 + 1 0.0559707 0.3013939 -0.6607910 + 2 -0.1095091 -0.3129588 0.5154222 + 3 -0.5021128 0.3099134 -0.3640171 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387455 -2.5736946 -0.6020959 0.2209191 1.7373187 6.7800449 + 2 11.7232796 -2.1935112 -9.1832160 -1.3244419 -4.0636003 5.5487019 + 3 -3.3752716 1.0263521 2.2665211 -0.0317267 -0.3823819 3.4885615 + 7 8 9 + 1 0.5791455 2.0978365 -2.5007289 + 2 -1.0595261 -2.3782186 2.9305326 + 3 -3.4646482 1.9808484 -1.5082547 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387455 -2.5736946 -0.6020959 0.2209191 1.7373187 6.7800449 + 2 11.7232796 -2.1935112 -9.1832160 -1.3244419 -4.0636003 5.5487019 + 3 -3.3752716 1.0263521 2.2665211 -0.0317267 -0.3823819 3.4885615 + 7 8 9 + 1 0.5791455 2.0978365 -2.5007289 + 2 -1.0595261 -2.3782186 2.9305326 + 3 -3.4646482 1.9808484 -1.5082547 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249453 0.0655375 -0.0510929 -0.0072210 0.0297704 -0.0789413 + 2 -0.1648628 0.0518832 0.1051731 0.0202478 -0.0116685 -0.0061825 + 3 0.0455763 -0.0254595 -0.0212941 0.0003257 -0.0193247 -0.0549194 + 7 8 9 + 1 -0.0089308 -0.0511078 0.0770406 + 2 0.0187837 0.0539406 -0.0673147 + 3 0.0868395 -0.0537934 0.0420497 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000069 -0.0000098 0.0000262 -0.0000451 0.0000397 0.0003026 + 2 0.0000146 0.0000227 -0.0001022 0.0000879 -0.0001240 -0.0002521 + 3 0.0000146 0.0000109 -0.0000133 -0.0000111 0.0000562 0.0001757 + 7 8 9 + 1 0.0000172 0.0000192 -0.0003568 + 2 0.0000119 -0.0000218 0.0003630 + 3 -0.0000157 -0.0000296 -0.0001877 + Max gradient component = 3.630E-04 + RMS gradient = 1.395E-04 + Gradient time: CPU 10.62 s wall 10.63 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1886019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3308498387 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228370 3.767598 2.658380 2.279008 1.934009 0.969177 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.389386 2.841372 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4625298331 2.23E-05 + 2 -229.4630877616 4.59E-06 + 3 -229.4630877955 4.45E-06 + 4 -229.4630878520 9.46E-07 + 5 -229.4630878546 2.97E-07 + 6 -229.4630878549 1.90E-07 + 7 -229.4630878550 2.30E-08 + 8 -229.4630878550 1.12E-08 + 9 -229.4630878551 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 57.75 s wall 60.38 s + SCF energy in the final basis set = -229.4630878551 + Total energy in the final basis set = -229.4630878551 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.175 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.464 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.015 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.762 3.783 3.807 3.880 + 3.963 4.005 4.029 4.075 4.085 4.096 4.191 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.444 5.488 5.514 5.711 5.774 5.898 6.192 6.374 + 6.495 6.757 6.823 6.891 6.974 7.081 7.097 7.124 + 7.159 7.292 7.427 7.503 7.557 24.135 24.290 49.752 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.607 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.944 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.470 + 1.503 1.559 1.609 1.649 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.704 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.895 3.952 4.001 4.036 4.073 4.085 4.097 4.191 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.452 5.496 5.529 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.095 + 7.124 7.158 7.294 7.420 7.496 7.549 24.141 24.294 + 49.755 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223951 0.070304 + 2 H 0.167042 0.099229 + 3 C -0.047881 0.329942 + 4 H 0.147813 -0.059494 + 5 C -0.416857 0.521968 + 6 O -0.283367 0.048292 + 7 H 0.184263 0.001537 + 8 H 0.182244 -0.010670 + 9 H 0.290694 -0.001108 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7585 Y 2.3032 Z 0.4085 + Tot 2.4591 + Quadrupole Moments (Debye-Ang) + XX -27.3934 XY 0.9731 YY -24.1152 + XZ -1.9327 YZ -1.0569 ZZ -24.8742 + Octopole Moments (Debye-Ang^2) + XXX 5.1048 XXY 9.7089 XYY 0.7063 + YYY -6.6895 XXZ -1.7214 XYZ 1.2240 + YYZ 0.3710 XZZ 0.5052 YZZ -0.8211 + ZZZ 0.9488 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9571 XXXY 3.5610 XXYY -70.2061 + XYYY 2.0702 YYYY -97.2004 XXXZ -0.0707 + XXYZ -3.2326 XYYZ -0.2175 YYYZ -1.7876 + XXZZ -58.3893 XYZZ -0.8368 YYZZ -22.9030 + XZZZ 0.4626 YZZZ -0.2433 ZZZZ -36.6268 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6631383 -1.5401938 -1.7940822 -0.0361759 2.5551061 5.8807687 + 2 10.3760138 -1.3894109 -8.6710421 -1.2359835 -6.5670613 7.6266359 + 3 -3.0440538 0.6103079 2.4528867 0.1698691 -1.6910116 3.5577165 + 7 8 9 + 1 0.5508335 1.3605042 -1.3136222 + 2 -0.7270269 -1.4648264 2.0527015 + 3 -2.0059567 1.0336602 -1.0834183 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6631383 -1.5401938 -1.7940822 -0.0361759 2.5551061 5.8807687 + 2 10.3760138 -1.3894109 -8.6710421 -1.2359835 -6.5670613 7.6266359 + 3 -3.0440538 0.6103079 2.4528867 0.1698691 -1.6910116 3.5577165 + 7 8 9 + 1 0.5508335 1.3605042 -1.3136222 + 2 -0.7270269 -1.4648264 2.0527015 + 3 -2.0059567 1.0336602 -1.0834183 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5487155 4.4494132 2.0980635 -0.2162711 -4.1337176 -13.2524088 + 2 -23.1034114 3.8355311 18.5606445 2.6634665 10.8074201 -13.3049388 + 3 6.6974894 -1.7624265 -4.8823067 -0.1422641 2.0637282 -7.4989032 + 7 8 9 + 1 -1.1767485 -3.7089222 4.3918760 + 2 1.8768738 4.1026741 -5.4382598 + 3 5.8856988 -3.2706487 2.9096329 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718542 -0.4010658 0.3486623 0.0382236 -0.1888898 0.6763327 + 2 1.1694239 -0.3044760 -0.8119333 -0.1234159 -0.1630115 0.1399403 + 3 -0.3237239 0.1513106 0.1841047 0.0036978 0.0291188 0.5105628 + 7 8 9 + 1 0.0559443 0.3014057 -0.6587589 + 2 -0.1094683 -0.3130019 0.5159426 + 3 -0.5021059 0.3099002 -0.3628652 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7386770 -2.5737042 -0.6014967 0.2213953 1.7376777 6.7737614 + 2 11.7228543 -2.1935034 -9.1829415 -1.3242215 -4.0657332 5.5447664 + 3 -3.3752722 1.0262765 2.2665954 -0.0316381 -0.3825308 3.4853028 + 7 8 9 + 1 0.5789138 2.0981476 -2.4960179 + 2 -1.0591467 -2.3788012 2.9367268 + 3 -3.4644884 1.9808649 -1.5051102 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7386770 -2.5737042 -0.6014967 0.2213953 1.7376777 6.7737614 + 2 11.7228543 -2.1935034 -9.1829415 -1.3242215 -4.0657332 5.5447664 + 3 -3.3752722 1.0262765 2.2665954 -0.0316381 -0.3825308 3.4853028 + 7 8 9 + 1 0.5789138 2.0981476 -2.4960179 + 2 -1.0591467 -2.3788012 2.9367268 + 3 -3.4644884 1.9808649 -1.5051102 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249486 0.0655373 -0.0510996 -0.0072311 0.0297603 -0.0787477 + 2 -0.1648559 0.0518829 0.1051671 0.0202438 -0.0116212 -0.0060902 + 3 0.0455759 -0.0254579 -0.0212957 0.0003240 -0.0193234 -0.0548189 + 7 8 9 + 1 -0.0089259 -0.0511136 0.0768716 + 2 0.0187759 0.0539531 -0.0674556 + 3 0.0868384 -0.0537933 0.0419509 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000053 -0.0000133 0.0000473 -0.0000592 -0.0000633 -0.0002937 + 2 0.0000247 0.0000237 -0.0001054 0.0000894 -0.0000071 0.0003136 + 3 0.0000154 0.0000105 -0.0000156 -0.0000113 -0.0000188 -0.0001400 + 7 8 9 + 1 0.0000172 0.0000217 0.0003486 + 2 0.0000078 -0.0000023 -0.0003444 + 3 -0.0000137 -0.0000166 0.0001900 + Max gradient component = 3.486E-04 + RMS gradient = 1.379E-04 + Gradient time: CPU 10.67 s wall 10.66 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2045877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3326766138 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228113 3.767139 2.657859 2.278188 1.933094 0.969102 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388114 2.840757 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4631682654 7.19E-06 + 2 -229.4630879510 2.10E-06 + 3 -229.4630879539 2.35E-06 + 4 -229.4630879705 2.00E-07 + 5 -229.4630879706 1.52E-07 + 6 -229.4630879706 6.31E-08 + 7 -229.4630879708 1.44E-08 + 8 -229.4630879708 4.76E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 50.87 s wall 53.00 s + SCF energy in the final basis set = -229.4630879708 + Total energy in the final basis set = -229.4630879708 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.423 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.199 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.464 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.084 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.435 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.763 3.783 3.807 3.880 + 3.963 4.005 4.029 4.075 4.085 4.096 4.191 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.488 5.514 5.711 5.774 5.898 6.192 6.374 + 6.495 6.757 6.823 6.891 6.974 7.081 7.097 7.124 + 7.159 7.292 7.426 7.503 7.557 24.135 24.290 49.752 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.122 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.470 + 1.503 1.559 1.609 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.173 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.191 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.259 5.298 5.344 + 5.361 5.453 5.496 5.529 5.695 5.776 5.892 6.186 + 6.383 6.495 6.759 6.821 6.885 6.974 7.073 7.095 + 7.125 7.158 7.294 7.419 7.496 7.549 24.141 24.294 + 49.755 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223921 0.070299 + 2 H 0.167046 0.099226 + 3 C -0.047900 0.329936 + 4 H 0.147798 -0.059484 + 5 C -0.416935 0.521937 + 6 O -0.283208 0.048321 + 7 H 0.184278 0.001552 + 8 H 0.182223 -0.010665 + 9 H 0.290620 -0.001120 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7582 Y 2.3046 Z 0.4097 + Tot 2.4605 + Quadrupole Moments (Debye-Ang) + XX -27.3917 XY 0.9730 YY -24.1200 + XZ -1.9329 YZ -1.0586 ZZ -24.8726 + Octopole Moments (Debye-Ang^2) + XXX 5.1026 XXY 9.7062 XYY 0.7091 + YYY -6.6821 XXZ -1.7236 XYZ 1.2245 + YYZ 0.3723 XZZ 0.5036 YZZ -0.8231 + ZZZ 0.9466 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9473 XXXY 3.5669 XXYY -70.2049 + XYYY 2.0675 YYYY -97.2101 XXXZ -0.0662 + XXYZ -3.2313 XYYZ -0.2181 YYYZ -1.7877 + XXZZ -58.3866 XYZZ -0.8350 YYZZ -22.9003 + XZZZ 0.4647 YZZZ -0.2418 ZZZZ -36.6260 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6632886 -1.5401992 -1.7941861 -0.0361930 2.5553216 5.8811793 + 2 10.3761736 -1.3894103 -8.6710443 -1.2360150 -6.5674291 7.6288154 + 3 -3.0438488 0.6103144 2.4529949 0.1699002 -1.6907626 3.5604178 + 7 8 9 + 1 0.5508589 1.3605144 -1.3140072 + 2 -0.7270725 -1.4648336 2.0508156 + 3 -2.0059698 1.0336779 -1.0867242 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6632886 -1.5401992 -1.7941861 -0.0361930 2.5553216 5.8811793 + 2 10.3761736 -1.3894103 -8.6710443 -1.2360150 -6.5674291 7.6288154 + 3 -3.0438488 0.6103144 2.4529949 0.1699002 -1.6907626 3.5604178 + 7 8 9 + 1 0.5508589 1.3605144 -1.3140072 + 2 -0.7270725 -1.4648336 2.0508156 + 3 -2.0059698 1.0336779 -1.0867242 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5488696 4.4493367 2.0985575 -0.2162947 -4.1331490 -13.2551924 + 2 -23.1037635 3.8354891 18.5607827 2.6635683 10.8058630 -13.3116996 + 3 6.6969129 -1.7625189 -4.8822557 -0.1422437 2.0636823 -7.5086138 + 7 8 9 + 1 -1.1768292 -3.7086901 4.3933916 + 2 1.8771104 4.1023924 -5.4297429 + 3 5.8857148 -3.2706491 2.9199712 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718542 -0.4010635 0.3486451 0.0382243 -0.1889588 0.6766690 + 2 1.1694337 -0.3044759 -0.8119448 -0.1234276 -0.1629096 0.1407776 + 3 -0.3237015 0.1513212 0.1840821 0.0036930 0.0290842 0.5117527 + 7 8 9 + 1 0.0559538 0.3013914 -0.6590071 + 2 -0.1094872 -0.3129821 0.5150158 + 3 -0.5021061 0.3099065 -0.3640320 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7386743 -2.5736226 -0.6018795 0.2214347 1.7370195 6.7758057 + 2 11.7230384 -2.1934605 -9.1830739 -1.3242829 -4.0639462 5.5485396 + 3 -3.3749253 1.0263542 2.2664582 -0.0316847 -0.3826582 3.4912097 + 7 8 9 + 1 0.5789625 2.0979132 -2.4969592 + 2 -1.0593222 -2.3785383 2.9310461 + 3 -3.4644911 1.9808362 -1.5110992 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7386743 -2.5736226 -0.6018795 0.2214347 1.7370195 6.7758057 + 2 11.7230384 -2.1934605 -9.1830739 -1.3242829 -4.0639462 5.5485396 + 3 -3.3749253 1.0263542 2.2664582 -0.0316847 -0.3826582 3.4912097 + 7 8 9 + 1 0.5789625 2.0979132 -2.4969592 + 2 -1.0593222 -2.3785383 2.9310461 + 3 -3.4644911 1.9808362 -1.5110992 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249474 0.0655357 -0.0510931 -0.0072324 0.0297759 -0.0787904 + 2 -0.1648576 0.0518821 0.1051694 0.0202454 -0.0116554 -0.0061972 + 3 0.0455711 -0.0254594 -0.0212920 0.0003251 -0.0193187 -0.0549662 + 7 8 9 + 1 -0.0089272 -0.0511091 0.0768931 + 2 0.0187799 0.0539474 -0.0673140 + 3 0.0868378 -0.0537931 0.0420954 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000000 -0.0000129 0.0000439 -0.0000611 0.0000092 -0.0003288 + 2 0.0000246 0.0000246 -0.0001109 0.0000882 -0.0000773 0.0002359 + 3 0.0000084 0.0000116 -0.0000125 -0.0000101 0.0000271 -0.0001998 + 7 8 9 + 1 0.0000188 0.0000197 0.0003113 + 2 0.0000084 -0.0000141 -0.0001794 + 3 -0.0000144 -0.0000216 0.0002113 + Max gradient component = 3.288E-04 + RMS gradient = 1.237E-04 + Gradient time: CPU 10.58 s wall 10.66 s + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2025877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3367776600 hartrees + There are 17 alpha and 16 beta electrons + + Distance Matrix (Angstroms) + O ( 1) H ( 2) C ( 3) H ( 4) C ( 5) O ( 6) + H ( 2) 2.026313 + C ( 3) 1.190585 1.119874 + H ( 4) 2.153559 2.195457 1.371607 + C ( 5) 3.047221 3.574901 2.647430 1.386944 + O ( 6) 2.891215 4.029621 2.971067 2.172408 1.378052 + H ( 7) 3.407286 3.992982 3.088748 1.958287 1.098252 2.098555 + H ( 8) 3.941856 4.103614 3.351969 2.016437 1.091973 2.042270 + H ( 9) 2.228082 3.766779 2.657591 2.277933 1.933042 0.968233 + H ( 7) H ( 8) + H ( 8) 1.837613 + H ( 9) 2.388972 2.840272 + + Requested basis set is non-standard + There are 78 shells and 186 basis functions + A cutoff of 1.0D-11 yielded 2953 shell pairs + There are 16921 function pairs ( 20852 Cartesian) + Smallest overlap matrix eigenvalue = 3.80E-04 + Guess MOs from SCF MO coefficient file +Reading MOs from coefficient file +Reading MOs from coefficient file + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -229.4634838141 2.06E-05 + 2 -229.4630879196 3.61E-06 + 3 -229.4630879672 1.55E-06 + 4 -229.4630879747 7.22E-07 + 5 -229.4630879763 3.22E-07 + 6 -229.4630879767 9.34E-08 + 7 -229.4630879768 3.99E-08 + 8 -229.4630879767 9.27E-09 Convergence criterion met + --------------------------------------- + = 0.7586 + SCF time: CPU 50.78 s wall 52.50 s + SCF energy in the final basis set = -229.4630879767 + Total energy in the final basis set = -229.4630879767 + Analysis of SCF Wavefunction + + -------------------------------------------------------------- + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.612 -19.582 -10.611 -10.555 -1.209 -1.159 -0.781 -0.713 + -0.631 -0.585 -0.561 -0.532 -0.507 -0.487 -0.422 -0.382 + -0.243 + -- Virtual -- + -0.026 -0.023 -0.006 -0.001 0.013 0.029 0.040 0.055 + 0.061 0.087 0.102 0.102 0.126 0.128 0.167 0.176 + 0.195 0.200 0.213 0.222 0.233 0.247 0.271 0.287 + 0.288 0.301 0.332 0.360 0.384 0.432 0.435 0.501 + 0.522 0.531 0.549 0.560 0.584 0.600 0.610 0.627 + 0.649 0.666 0.712 0.727 0.784 0.791 0.808 0.901 + 0.937 0.940 0.949 1.002 1.029 1.040 1.041 1.080 + 1.084 1.108 1.127 1.147 1.178 1.201 1.244 1.271 + 1.285 1.321 1.368 1.406 1.428 1.448 1.465 1.489 + 1.554 1.605 1.621 1.717 1.824 1.944 1.974 2.016 + 2.085 2.211 2.238 2.284 2.407 2.438 2.452 2.510 + 2.687 2.724 2.781 2.837 2.858 2.905 2.964 3.007 + 3.016 3.083 3.092 3.120 3.136 3.161 3.209 3.239 + 3.284 3.315 3.340 3.351 3.436 3.445 3.493 3.522 + 3.550 3.623 3.669 3.730 3.762 3.783 3.807 3.880 + 3.963 4.005 4.030 4.075 4.085 4.096 4.193 4.225 + 4.251 4.338 4.387 4.877 4.927 4.979 5.001 5.079 + 5.082 5.130 5.145 5.202 5.242 5.294 5.349 5.369 + 5.445 5.489 5.515 5.711 5.775 5.899 6.192 6.374 + 6.495 6.757 6.824 6.891 6.975 7.081 7.101 7.124 + 7.159 7.293 7.427 7.503 7.557 24.135 24.290 49.753 + 49.866 + + Beta MOs + -- Occupied -- +-19.608 -19.580 -10.601 -10.543 -1.201 -1.152 -0.767 -0.695 + -0.616 -0.572 -0.549 -0.526 -0.503 -0.460 -0.408 -0.352 + -- Virtual -- + -0.050 -0.030 -0.021 -0.010 -0.004 0.011 0.023 0.036 + 0.052 0.060 0.081 0.097 0.100 0.123 0.126 0.166 + 0.177 0.199 0.200 0.215 0.222 0.236 0.247 0.276 + 0.288 0.298 0.303 0.334 0.361 0.389 0.437 0.440 + 0.508 0.527 0.534 0.553 0.566 0.592 0.608 0.616 + 0.632 0.658 0.683 0.721 0.729 0.790 0.795 0.818 + 0.907 0.941 0.945 0.956 1.005 1.033 1.043 1.045 + 1.083 1.086 1.113 1.134 1.150 1.182 1.205 1.251 + 1.276 1.294 1.329 1.377 1.415 1.436 1.458 1.471 + 1.503 1.559 1.610 1.650 1.721 1.829 1.946 1.979 + 2.022 2.088 2.207 2.248 2.285 2.417 2.445 2.461 + 2.526 2.705 2.739 2.785 2.865 2.886 2.910 2.986 + 3.024 3.027 3.096 3.128 3.149 3.172 3.177 3.236 + 3.254 3.309 3.355 3.365 3.380 3.475 3.482 3.526 + 3.530 3.591 3.652 3.696 3.739 3.798 3.799 3.817 + 3.896 3.952 4.001 4.036 4.073 4.085 4.097 4.193 + 4.254 4.262 4.355 4.404 4.915 4.939 4.998 5.010 + 5.075 5.092 5.138 5.151 5.215 5.258 5.298 5.344 + 5.361 5.453 5.497 5.530 5.695 5.776 5.893 6.186 + 6.383 6.495 6.759 6.821 6.885 6.975 7.073 7.099 + 7.125 7.158 7.294 7.420 7.496 7.548 24.141 24.294 + 49.756 49.870 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.223857 0.070324 + 2 H 0.167033 0.099234 + 3 C -0.047906 0.329971 + 4 H 0.147835 -0.059513 + 5 C -0.416891 0.522039 + 6 O -0.283054 0.048193 + 7 H 0.184269 0.001536 + 8 H 0.182232 -0.010686 + 9 H 0.290337 -0.001098 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7595 Y 2.3051 Z 0.4071 + Tot 2.4609 + Quadrupole Moments (Debye-Ang) + XX -27.3911 XY 0.9722 YY -24.1185 + XZ -1.9322 YZ -1.0541 ZZ -24.8741 + Octopole Moments (Debye-Ang^2) + XXX 5.1043 XXY 9.7085 XYY 0.7098 + YYY -6.6841 XXZ -1.7203 XYZ 1.2220 + YYZ 0.3676 XZZ 0.5056 YZZ -0.8210 + ZZZ 0.9508 + Hexadecapole Moments (Debye-Ang^3) + XXXX -327.9333 XXXY 3.5655 XXYY -70.2026 + XYYY 2.0685 YYYY -97.2013 XXXZ -0.0736 + XXYZ -3.2328 XYYZ -0.2160 YYYZ -1.7836 + XXZZ -58.3870 XYZZ -0.8368 YYZZ -22.9015 + XZZZ 0.4607 YZZZ -0.2450 ZZZZ -36.6238 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Exchange: 0.5679 Hartree-Fock + 1.0000 M08SO + Gradient of Nuclear Repulsion Energy + 1 2 3 4 5 6 + 1 -5.6633070 -1.5402035 -1.7942397 -0.0361983 2.5553337 5.8859512 + 2 10.3761684 -1.3894139 -8.6710916 -1.2360321 -6.5674628 7.6255463 + 3 -3.0442536 0.6103050 2.4528256 0.1698552 -1.6912268 3.5582766 + 7 8 9 + 1 0.5508417 1.3605224 -1.3187007 + 2 -0.7270279 -1.4648488 2.0541625 + 3 -2.0059882 1.0336578 -1.0834515 + nuclear-nuclear gradient + 1 2 3 4 5 6 + 1 -5.6633070 -1.5402035 -1.7942397 -0.0361983 2.5553337 5.8859512 + 2 10.3761684 -1.3894139 -8.6710916 -1.2360321 -6.5674628 7.6255463 + 3 -3.0442536 0.6103050 2.4528256 0.1698552 -1.6912268 3.5582766 + 7 8 9 + 1 0.5508417 1.3605224 -1.3187007 + 2 -0.7270279 -1.4648488 2.0541625 + 3 -2.0059882 1.0336578 -1.0834515 + Gradient of Nuclear Attraction Energy + 1 2 3 4 5 6 + 1 11.5489699 4.4495075 2.0984345 -0.2157074 -4.1342168 -13.2628511 + 2 -23.1038264 3.8355901 18.5608513 2.6636748 10.8073819 -13.3040424 + 3 6.6980569 -1.7624232 -4.8823165 -0.1422045 2.0636740 -7.4964548 + 7 8 9 + 1 -1.1769576 -3.7088684 4.4016894 + 2 1.8771008 4.1023531 -5.4390832 + 3 5.8858927 -3.2706729 2.9064484 + Gradient of Overlap and Kinetic Energy + 1 2 3 4 5 6 + 1 -0.1718590 -0.4010768 0.3486623 0.0381777 -0.1888723 0.6781404 + 2 1.1694454 -0.3044846 -0.8119545 -0.1234178 -0.1629378 0.1394665 + 3 -0.3237478 0.1513116 0.1841165 0.0036954 0.0291473 0.5105306 + 7 8 9 + 1 0.0559615 0.3014083 -0.6605421 + 2 -0.1094902 -0.3129788 0.5163518 + 3 -0.5021129 0.3099072 -0.3628479 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387490 -2.5737765 -0.6017280 0.2209042 1.7379679 6.7779952 + 2 11.7230883 -2.1935537 -9.1830729 -1.3243820 -4.0654005 5.5449300 + 3 -3.3756149 1.0262745 2.2666558 -0.0316829 -0.3822548 3.4826540 + 7 8 9 + 1 0.5790995 2.0980711 -2.4997846 + 2 -1.0593511 -2.3784818 2.9362238 + 3 -3.4646469 1.9808770 -1.5022619 + Gradient of Coulomb and Exchange Energy + 1 2 3 4 5 6 + 1 -5.7387490 -2.5737765 -0.6017280 0.2209042 1.7379679 6.7779952 + 2 11.7230883 -2.1935537 -9.1830729 -1.3243820 -4.0654005 5.5449300 + 3 -3.3756149 1.0262745 2.2666558 -0.0316829 -0.3822548 3.4826540 + 7 8 9 + 1 0.5790995 2.0980711 -2.4997846 + 2 -1.0593511 -2.3784818 2.9362238 + 3 -3.4646469 1.9808770 -1.5022619 + Using Euler-Maclaurin-Lebedev (75,434) quadrature formula + Gradient of XC Energy + 1 2 3 4 5 6 + 1 0.0249466 0.0655391 -0.0510991 -0.0072203 0.0297551 -0.0788984 + 2 -0.1648609 0.0518840 0.1051705 0.0202463 -0.0116340 -0.0060755 + 3 0.0455810 -0.0254580 -0.0212977 0.0003246 -0.0193294 -0.0547719 + 7 8 9 + 1 -0.0089296 -0.0511124 0.0770189 + 2 0.0187798 0.0539463 -0.0674565 + 3 0.0868402 -0.0537936 0.0419049 + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000016 -0.0000102 0.0000301 -0.0000441 -0.0000324 0.0003374 + 2 0.0000148 0.0000218 -0.0000971 0.0000892 -0.0000533 -0.0001751 + 3 0.0000215 0.0000098 -0.0000163 -0.0000122 0.0000102 0.0002344 + 7 8 9 + 1 0.0000156 0.0000211 -0.0003192 + 2 0.0000114 -0.0000100 0.0001984 + 3 -0.0000151 -0.0000245 -0.0002079 + Max gradient component = 3.374E-04 + RMS gradient = 1.235E-04 + Gradient time: CPU 10.68 s wall 10.67 s +Dipole drv : +gprntSymmMtrx error report: + Final Hessian. + 1 2 3 4 5 6 + 1 0.0798626 -0.1113857 0.0242692 0.0205586 -0.0271372 0.0049906 + 2 -0.1113857 0.8360080 -0.2372007 -0.0098576 -0.0431255 0.0164791 + 3 0.0242692 -0.2372007 0.0781342 0.0013110 0.0183259 -0.0009996 + 4 0.0205586 -0.0098576 0.0013110 0.1753840 0.1037784 -0.0559141 + 5 -0.0271372 -0.0431255 0.0183259 0.1037784 0.1310198 -0.0533993 + 6 0.0049906 0.0164791 -0.0009996 -0.0559141 -0.0533993 0.0294975 + 7 -0.0868326 0.0804471 -0.0142308 -0.1921054 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-0.0015187 -0.0011476 0.0001866 -0.0005390 + 23 -0.0001771 0.0015633 -0.0005262 -0.0002824 0.0001326 -0.0002947 + 24 0.0006996 -0.0023756 0.0009149 0.0004762 -0.0002265 0.0001993 + 25 -0.0002359 0.0102700 -0.0022644 -0.0006161 0.0014156 -0.0007241 + 26 0.0032140 -0.0026760 -0.0002243 0.0009206 -0.0002846 0.0001043 + 27 -0.0004225 0.0026152 -0.0034641 -0.0007246 0.0007569 0.0004736 + 7 8 9 10 11 12 + 1 -0.0868326 0.1139203 -0.0222780 -0.0171829 0.0242360 -0.0038928 + 2 0.0804471 -0.7714066 0.2186784 0.0598710 -0.0190108 0.0017435 + 3 -0.0142308 0.2143720 -0.0849249 -0.0137893 0.0058723 0.0142708 + 4 -0.1921054 -0.0882440 0.0513373 0.0041739 -0.0060648 0.0028702 + 5 -0.0835813 -0.0906672 0.0347820 0.0090426 0.0043708 0.0008962 + 6 0.0516393 0.0360567 -0.0348758 -0.0015201 0.0030911 0.0110118 + 7 0.2983049 0.0234408 -0.0412409 0.0807526 -0.0083052 -0.0162397 + 8 0.0234408 0.8751962 -0.2548379 -0.0836797 -0.0273415 0.0061849 + 9 -0.0412409 -0.2548379 0.1488630 0.0053512 -0.0040714 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0.0062744 -0.0020397 0.0012617 + 25 0.0051108 -0.0120271 0.0026073 -0.0040198 -0.0004486 0.0010673 + 26 -0.0055965 0.0008476 0.0005793 0.0037373 -0.0003943 0.0000511 + 27 0.0036987 -0.0036837 0.0009867 -0.0045875 -0.0002521 0.0005629 + 13 14 15 16 17 18 + 1 0.0152341 0.0014907 -0.0025666 -0.0090702 -0.0039983 -0.0012034 + 2 -0.0378361 -0.0318533 -0.0019395 -0.0023145 0.0291142 0.0021936 + 3 0.0090037 0.0071397 -0.0056164 -0.0013486 -0.0078584 0.0015679 + 4 -0.0056784 0.0045213 0.0012181 0.0004096 -0.0047126 -0.0005573 + 5 -0.0046255 -0.0041463 -0.0011890 -0.0003558 0.0025359 -0.0000219 + 6 0.0021306 -0.0004574 -0.0056551 -0.0013221 -0.0018232 0.0004315 + 7 -0.1297103 -0.0405857 0.0195171 0.0100541 0.0306125 0.0001702 + 8 0.0616460 0.0506071 0.0008707 0.0010281 -0.0332974 -0.0019358 + 9 0.0009768 -0.0049762 0.0191777 0.0020660 0.0096087 -0.0017486 + 10 0.1164102 0.0546584 -0.0188989 -0.0182554 -0.0426294 0.0000339 + 11 -0.0029870 -0.0274384 0.0023397 -0.0190104 -0.0178376 0.0006491 + 12 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0.0102700 -0.0026760 0.0026152 + 3 -0.0022644 -0.0002243 -0.0034641 + 4 -0.0006161 0.0009206 -0.0007246 + 5 0.0014156 -0.0002846 0.0007569 + 6 -0.0007241 0.0001043 0.0004736 + 7 0.0051108 -0.0055965 0.0036987 + 8 -0.0120271 0.0008476 -0.0036837 + 9 0.0026073 0.0005793 0.0009867 + 10 -0.0040198 0.0037373 -0.0045875 + 11 -0.0004486 -0.0003943 -0.0002521 + 12 0.0010673 0.0000511 0.0005629 + 13 0.0066937 0.0272565 0.0110461 + 14 0.0008734 -0.0309438 -0.0063126 + 15 0.0014518 0.0198534 0.0044680 + 16 -0.2884821 0.1577709 -0.1762664 + 17 0.1905241 -0.1496590 0.1087186 + 18 -0.1689873 0.0835382 -0.1148902 + 19 -0.0009734 -0.0000050 0.0008392 + 20 -0.0012073 0.0010924 -0.0007965 + 21 -0.0011911 -0.0005270 0.0001832 + 22 0.0007382 -0.0006632 -0.0003746 + 23 -0.0027410 -0.0051697 -0.0010894 + 24 0.0012552 -0.0034324 0.0007602 + 25 0.2817920 -0.1866417 0.1667964 + 26 -0.1866417 0.1871769 -0.0999515 + 27 0.1667964 -0.0999515 0.1109310 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 1.5146019911 -0.5794846214 0.1685737048 + 2 H 2.1877886305 1.2203530356 -0.4743490330 + 3 C 1.3466303861 0.5543841435 -0.1533260089 + 4 H 0.0412548351 0.9702349757 -0.0872250439 + 5 C -1.2817988101 0.6310872786 0.1538596536 + 6 O -1.3484783275 -0.6944432691 -0.2170178286 + 7 H -1.4026962077 0.8265857918 1.2277876345 + 8 H -1.9157098735 1.2490227027 -0.4854501927 + 9 H -0.6286161487 -1.1876019152 0.2035877571 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 116.3347286830 hartrees + There are 17 alpha and 16 beta electrons + old dipole drv. + 1 2 3 4 5 6 + 1 -0.6386756 0.7583641 -0.1811408 -0.3184196 -0.0252649 0.0770895 + 2 0.0984706 -0.9432780 0.2114597 -0.1989136 -0.0233981 0.0689965 + 3 0.0134954 0.1424165 -0.3161590 0.1107038 0.0560163 0.0977391 + 7 8 9 10 11 12 + 1 1.3177452 -0.9053000 0.0733817 -0.7724468 0.0375360 0.1051110 + 2 -0.0474752 0.9371685 -0.2568106 0.0614965 -0.0258507 -0.0087454 + 3 -0.1117141 -0.2040677 0.1718518 0.0077850 0.0038520 0.0205332 + 13 14 15 16 17 18 + 1 0.7807586 0.6762301 0.0215518 -0.5066947 -0.6104638 0.0265584 + 2 -0.0424186 0.7120340 0.1547326 -0.0498141 -1.0061330 -0.0845884 + 3 -0.0155905 0.1127816 0.3484211 0.0750204 -0.0895534 -0.4525143 + 19 20 21 22 23 24 + 1 -0.1210957 -0.0068620 0.0249916 -0.0578264 0.0109103 -0.0073106 + 2 0.0218098 -0.0055087 -0.0824534 0.1086726 0.0110738 0.0447617 + 3 0.0309168 -0.0137170 -0.1444778 -0.0497089 0.0134822 0.0044802 + 25 26 27 + 1 0.3181581 0.0681565 -0.1372138 + 2 0.0479495 0.3436467 -0.0475245 + 3 -0.0612275 -0.0217730 0.2701747 + New transposed dipole drv. + 1 2 3 + 1 -0.6386756 0.0984706 0.0134954 + 2 0.7583641 -0.9432780 0.1424165 + 3 -0.1811408 0.2114597 -0.3161590 + 4 -0.3184196 -0.1989136 0.1107038 + 5 -0.0252649 -0.0233981 0.0560163 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-2.713721152751762e-02 4.990559322038342e-03 + 3 -8.683255808678805e-02 1.139203326564337e-01 -2.227797769541662e-02 + 4 -1.718294446174903e-02 2.423599538820518e-02 -3.892842930501076e-03 + 5 1.523405018826866e-02 1.490739116836458e-03 -2.566642215649973e-03 + 6 -9.070159776070359e-03 -3.998282476464962e-03 -1.203412893610971e-03 + 7 -1.792072373150061e-03 -1.246091914065758e-04 3.988383570413441e-04 + 8 -5.341769790782875e-04 -1.771495743146507e-04 6.995634570061671e-04 + 9 -2.358899509445036e-04 3.213965169303540e-03 -4.224941803591664e-04 + +Order 1, Length 27 + Atom X Y Z + 1 -1.113856799176248e-01 8.360079517458427e-01 -2.372006854222185e-01 + 2 -9.857574185799760e-03 -4.312553336592928e-02 1.647907165095978e-02 + 3 8.044705957576997e-02 -7.714066310022285e-01 2.186783835578802e-01 + 4 5.987097664183208e-02 -1.901075791542417e-02 1.743529367799171e-03 + 5 -3.783614500522059e-02 -3.185334110989486e-02 -1.939462157630168e-03 + 6 -2.314516216349501e-03 2.911424288863013e-02 2.193565351223851e-03 + 7 8.341322183948192e-03 1.340416327358897e-03 -2.749285111888726e-04 + 8 2.432517000873910e-03 1.563290076596684e-03 -2.375644859429303e-03 + 9 1.026997826157716e-02 -2.675990099012872e-03 2.615214440458643e-03 + +Order 1, Length 27 + Atom X Y Z + 1 2.426924351818523e-02 -2.372006854222185e-01 7.813415978301601e-02 + 2 1.311036291168392e-03 1.832591857540996e-02 -9.995632865739189e-04 + 3 -1.423079985452066e-02 2.143719515737602e-01 -8.492486608417871e-02 + 4 -1.378932149824396e-02 5.872314841983681e-03 1.427081261165463e-02 + 5 9.003698015540601e-03 7.139655751816782e-03 -5.616351485320911e-03 + 6 -1.348631778173140e-03 -7.858402773542928e-03 1.567948930118430e-03 + 7 -1.369545375812056e-03 2.177883567649113e-04 8.362847024933560e-05 + 8 -1.518747387256792e-03 -5.262247677216219e-04 9.148807826758183e-04 + 9 -2.264423728308298e-03 -2.243098346379350e-04 -3.464080485252261e-03 + + + 2 Order 1, Length 27 + Atom X Y Z + 1 2.055859043857045e-02 -9.857574185799760e-03 1.311036291168392e-03 + 2 1.753840395507716e-01 1.037784306589143e-01 -5.591412964000590e-02 + 3 -1.921053732078811e-01 -8.824398061247789e-02 5.133733195267854e-02 + 4 4.173944224636872e-03 -6.064798774723395e-03 2.870246428824299e-03 + 5 -5.678397824972165e-03 4.521285658162814e-03 1.218073345340073e-03 + 6 4.096486142940771e-04 -4.712610158230158e-03 -5.572837933017846e-04 + 7 -9.820833045398117e-04 -5.360735660173709e-05 -3.369721140572355e-05 + 8 -1.147644716220438e-03 -2.824454594659651e-04 4.761825890997111e-04 + 9 -6.161021322715698e-04 9.206009794561721e-04 -7.245506470164277e-04 + +Order 1, Length 27 + Atom X Y Z + 1 -2.713721152751762e-02 -4.312553336592928e-02 1.832591857540996e-02 + 2 1.037784306589143e-01 1.310198082078369e-01 -5.339931725665595e-02 + 3 -8.358132567773845e-02 -9.066724687176467e-02 3.478199499955344e-02 + 4 9.042570583444813e-03 4.370842023574845e-03 8.961996647956674e-04 + 5 -4.625495373609090e-03 -4.146285914450931e-03 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1, Length 27 + Atom X Y Z + 1 -8.683255808678805e-02 8.044705957576997e-02 -1.423079985452066e-02 + 2 -1.921053732078811e-01 -8.358132567773845e-02 5.163927593903710e-02 + 3 2.983049157006128e-01 2.344084267516962e-02 -4.124092340583821e-02 + 4 8.075256437064673e-02 -8.305180330961661e-03 -1.623973761711612e-02 + 5 -1.297103202119587e-01 -4.058570794847037e-02 1.951705258050566e-02 + 6 1.005409438634238e-02 3.061251909804953e-02 1.702190603743058e-04 + 7 1.019273847999617e-02 1.249686527281599e-03 4.142823672952254e-05 + 8 4.164842214990049e-03 2.122578796844055e-03 -3.451060667580193e-03 + 9 5.110839966044429e-03 -5.596467676641145e-03 3.698693427812480e-03 + +Order 1, Length 27 + Atom X Y Z + 1 1.139203326564337e-01 -7.714066310022285e-01 2.143719515737602e-01 + 2 -8.824398061247789e-02 -9.066724687176467e-02 3.605670008119025e-02 + 3 2.344084267516962e-02 8.751962467386284e-01 -2.548378975108203e-01 + 4 -8.367969737855584e-02 -2.734147517294106e-02 6.184853159006282e-03 + 5 6.164598075386053e-02 5.060709181080619e-02 8.707165774864474e-04 + 6 1.028124041824125e-03 -3.329743711498007e-02 -1.935794212951403e-03 + 7 -1.208523936104176e-02 -1.858108192117262e-03 1.477301071213200e-05 + 8 -3.959465551826990e-03 -2.016295067617722e-03 3.112271179508851e-03 + 9 -1.202711503977386e-02 8.476327013397650e-04 -3.683735167899734e-03 + +Order 1, Length 27 + Atom X Y Z + 1 -2.227797769541662e-02 2.186783835578802e-01 -8.492486608417871e-02 + 2 5.133733195267854e-02 3.478199499955344e-02 -3.487584100384468e-02 + 3 -4.124092340583821e-02 -2.548378975108203e-01 1.488629743763222e-01 + 4 5.351172991016421e-03 -4.071378398920201e-03 -4.656186594548317e-02 + 5 9.768103898587402e-04 -4.976229431941350e-03 1.917769091664994e-02 + 6 2.065960758073987e-03 9.608668759686485e-03 -1.748638650495420e-03 + 7 -2.241371214122813e-03 -1.082151891835886e-03 2.981744620694853e-04 + 8 3.274956842235725e-03 1.084101396347126e-03 -1.118742275661842e-03 + 9 2.607346853274553e-03 5.793456924781215e-04 9.867211838895655e-04 + + + 4 Order 1, Length 27 + Atom X Y Z + 1 -1.718294446174903e-02 5.987097664183208e-02 -1.378932149824396e-02 + 2 4.173944224636872e-03 9.042570583444813e-03 -1.520077889544924e-03 + 3 8.075256437064673e-02 -8.367969737855584e-02 5.351172991016421e-03 + 4 -1.291843032734194e-01 5.001082803042439e-03 2.566005696641481e-02 + 5 1.164101830752129e-01 5.465842158226448e-02 -1.889892082368163e-02 + 6 -1.825538166913524e-02 -4.262937222617685e-02 3.394134914253102e-05 + 7 -1.938871908859759e-02 -1.766852019266946e-03 1.693561802627959e-03 + 8 -1.319283699825686e-02 -3.959005229254043e-03 6.274385659107971e-03 + 9 -4.019772605192726e-03 3.737268261941209e-03 -4.587478455474242e-03 + +Order 1, Length 27 + Atom X Y Z + 1 2.423599538820518e-02 -1.901075791542417e-02 5.872314841983681e-03 + 2 -6.064798774723395e-03 4.370842023574845e-03 3.091056616583700e-03 + 3 -8.305180330961661e-03 -2.734147517294106e-02 -4.071378398920201e-03 + 4 5.001082803042439e-03 8.355613317508384e-02 -6.130834062251901e-03 + 5 -2.987002225343858e-03 -2.743837174872805e-02 2.339708551048451e-03 + 6 -1.901038555808823e-02 -1.783757540586675e-02 6.491013810106258e-04 + 7 8.257916714426640e-04 1.345014152729126e-03 5.381383700256478e-04 + 8 6.740197014714564e-03 2.729277651675925e-03 -2.039725142562227e-03 + 9 -4.485856671898468e-04 -3.943479407515973e-04 -2.521132863417555e-04 + +Order 1, Length 27 + Atom X Y Z + 1 -3.892842930501076e-03 1.743529367799171e-03 1.427081261165463e-02 + 2 2.870246428824299e-03 8.961996647956674e-04 1.101175330550810e-02 + 3 -1.623973761711612e-02 6.184853159006282e-03 -4.656186594548317e-02 + 4 2.566005696641481e-02 -6.130834062251901e-03 4.862098795853214e-02 + 5 -1.537311193642666e-02 -5.223571651996900e-03 -2.880335307463888e-02 + 6 -3.247766599232082e-03 9.223588201479092e-04 2.835056756342750e-03 + 7 1.625602927161115e-02 3.987470696264956e-03 -3.204225142072318e-03 + 8 -7.139251254690311e-03 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-1.246091914065758e-04 1.340416327358897e-03 2.177883567649113e-04 + 2 -5.360735660173709e-05 1.837709225484542e-04 3.775223790434721e-04 + 3 1.249686527281599e-03 -1.858108192117262e-03 -1.082151891835886e-03 + 4 -1.766852019266946e-03 1.345014152729126e-03 3.987470696264956e-03 + 5 8.504913760752311e-03 -5.262262042726260e-02 -2.364748199097984e-02 + 6 4.347841423202583e-03 -1.831938588247326e-02 -3.891435353102621e-02 + 7 -7.787213028908161e-03 6.381688718439515e-02 4.575112626771608e-02 + 8 -3.165661195370493e-03 5.023043669076105e-03 1.411184932190174e-02 + 9 -1.207265478461383e-03 1.092398144757814e-03 -7.964867318647642e-04 + +Order 1, Length 27 + Atom X Y Z + 1 3.988383570413441e-04 -2.749285111888726e-04 8.362847024933560e-05 + 2 -3.369721140572355e-05 3.894223331826985e-05 -1.421270902193911e-04 + 3 4.142823672952254e-05 1.477301071213200e-05 2.981744620694853e-04 + 4 1.693561802627959e-03 5.381383700256478e-04 -3.204225142072318e-03 + 5 1.673308539565395e-02 -3.200663820532107e-02 -2.966782519953798e-01 + 6 3.023708032676246e-03 -1.134451468574435e-02 -1.514907659015050e-03 + 7 -2.620412501406979e-02 4.575112626771608e-02 3.128581919881941e-01 + 8 5.534098455618386e-03 -2.181594979467960e-03 -1.188337480114768e-02 + 9 -1.191052070737767e-03 -5.269873504124144e-04 1.831967927284181e-04 + + + 8 Order 1, Length 27 + Atom X Y Z + 1 -5.341769790782875e-04 2.432517000873910e-03 -1.518747387256792e-03 + 2 -1.147644716220438e-03 1.865645817974684e-04 -5.389850352941146e-04 + 3 4.164842214990049e-03 -3.959465551826990e-03 3.274956842235725e-03 + 4 -1.319283699825686e-02 6.740197014714564e-03 -7.139251254690311e-03 + 5 -1.290149144958958e-01 1.000677052626755e-01 -1.102916404662001e-01 + 6 4.136912292187672e-03 -2.318593908427718e-03 4.357622757195392e-03 + 7 5.290815201404851e-03 -3.165661195370493e-03 5.534098455618386e-03 + 8 1.295629799617699e-01 -9.931108626766223e-02 1.066961687236589e-01 + 9 7.381841953282212e-04 -6.631999342149545e-04 -3.746403270563098e-04 + +Order 1, Length 27 + Atom X Y Z + 1 -1.771495743146507e-04 1.563290076596684e-03 -5.262247677216219e-04 + 2 -2.824454594659651e-04 1.326121098709070e-04 -2.947049301473543e-04 + 3 2.122578796844055e-03 -2.016295067617722e-03 1.084101396347126e-03 + 4 -3.959005229254043e-03 2.729277651675925e-03 -2.503274838937022e-03 + 5 8.138144436536901e-02 -1.188836621387113e-01 7.916744926456767e-02 + 6 2.481726312542296e-02 -2.906313632649219e-02 1.692365993920800e-02 + 7 -1.848617180494342e-03 5.023043669076105e-03 -2.181594979467960e-03 + 8 -9.931108626766223e-02 1.456960479858824e-01 -9.057654837876300e-02 + 9 -2.740956610547822e-03 -5.169717822388613e-03 -1.089364408073822e-03 + +Order 1, Length 27 + Atom X Y Z + 1 6.995634570061671e-04 -2.375644859429303e-03 9.148807826758183e-04 + 2 4.761825890997111e-04 -2.265396933656637e-04 1.993098651257867e-04 + 3 -3.451060667580193e-03 3.112271179508851e-03 -1.118742275661842e-03 + 4 6.274385659107971e-03 -2.039725142562227e-03 1.261739725832510e-03 + 5 -1.008943111616469e-01 8.786426267742553e-02 -1.501071784346071e-01 + 6 7.363574283596464e-03 -6.453198152729826e-03 9.824329534279121e-03 + 7 -1.842569734140102e-02 1.411184932190174e-02 -1.188337480114768e-02 + 8 1.066961687236589e-01 -9.057654837876300e-02 1.501406752412485e-01 + 9 1.255244881674666e-03 -3.432383276146690e-03 7.601922238937137e-04 + + + 9 Order 1, Length 27 + Atom X Y Z + 1 -2.358899509445036e-04 1.026997826157716e-02 -2.264423728308298e-03 + 2 -6.161021322715698e-04 1.415592364527129e-03 -7.241097493488767e-04 + 3 5.110839966044429e-03 -1.202711503977386e-02 2.607346853274553e-03 + 4 -4.019772605192726e-03 -4.485856671898468e-04 1.067290663923053e-03 + 5 6.693736641408097e-03 8.734200996673320e-04 1.451849910254919e-03 + 6 -2.884820518088606e-01 1.905241181905044e-01 -1.689873331099764e-01 + 7 -9.733891625258665e-04 -1.207265478461383e-03 -1.191052070737767e-03 + 8 7.381841953282212e-04 -2.740956610547822e-03 1.255244881674666e-03 + 9 2.817919876915084e-01 -1.866417454490664e-01 1.667964006613804e-01 + +Order 1, Length 27 + Atom X Y Z + 1 3.213965169303540e-03 -2.675990099012872e-03 -2.243098346379350e-04 + 2 9.206009794561721e-04 -2.846349471199699e-04 1.043321003953185e-04 + 3 -5.596467676641145e-03 8.476327013397650e-04 5.793456924781215e-04 + 4 3.737268261941209e-03 -3.943479407515973e-04 5.110856464030669e-05 + 5 2.725650293628661e-02 -3.094379684562828e-02 1.985335443367018e-02 + 6 1.577709328265888e-01 -1.496589727515266e-01 8.353822644311740e-02 + 7 -5.027775959683108e-06 1.092398144757814e-03 -5.269873504124144e-04 + 8 -6.631999342149545e-04 -5.169717822388613e-03 -3.432383276146690e-03 + 9 -1.866417454490664e-01 1.871769180634265e-01 -9.995145320693763e-02 + +Order 1, Length 27 + Atom X Y Z + 1 -4.224941803591664e-04 2.615214440458643e-03 -3.464080485252261e-03 + 2 -7.245506470164277e-04 7.569040737584956e-04 4.735739004584072e-04 + 3 3.698693427812480e-03 -3.683735167899734e-03 9.867211838895655e-04 + 4 -4.587478455474242e-03 -2.521132863417555e-04 5.629478163607509e-04 + 5 1.104608152381373e-02 -6.312622512163722e-03 4.468045924053246e-03 + 6 -1.762664408569886e-01 1.087186258857737e-01 -1.148902227985638e-01 + 7 8.392253241817994e-04 -7.964867318647642e-04 1.831967927284181e-04 + 8 -3.746403270563098e-04 -1.089364408073822e-03 7.601922238937137e-04 + 9 1.667964006613804e-01 -9.995145320693763e-02 1.109309625351811e-01 + + + + + # Finishing finite difference calculation for IDERIV # + ###################################################### + ###################################################### + Requested basis set is non-standard + There are 78 shells and 186 basis functions + ********************************************************************** + ** ** + ** VIBRATIONAL ANALYSIS ** + ** -------------------- ** + ** ** + ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** + ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** + ** INFRARED INTENSITIES (KM/MOL) ** + ** ** + ********************************************************************** + + + Mode: 1 2 3 + Frequency: -2005.48 116.25 160.58 + Force Cnst: 2.5988 0.0219 0.0879 + Red. Mass: 1.0967 2.7537 5.7884 + IR Active: YES YES YES + IR Intens: 815.906 9.578 6.597 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.004 -0.012 0.003 0.044 0.070 0.199 0.409 0.012 -0.036 + H -0.021 -0.029 0.011 -0.079 -0.180 -0.630 -0.109 0.286 0.170 + C -0.047 0.028 -0.001 -0.011 -0.047 -0.178 0.084 -0.009 0.077 + H 0.977 -0.029 -0.141 -0.002 -0.026 -0.043 0.032 -0.239 0.062 + C -0.062 -0.027 0.008 0.043 -0.049 0.135 -0.085 0.004 -0.060 + O 0.007 0.013 0.000 -0.064 0.035 -0.152 -0.364 -0.012 0.015 + H 0.107 0.014 0.005 0.257 -0.291 0.202 -0.183 0.097 -0.088 + H 0.047 0.023 -0.033 -0.066 0.105 0.394 0.124 0.099 -0.174 + H 0.006 0.001 0.016 -0.179 -0.122 -0.145 -0.571 -0.186 0.152 + TransDip -0.911 0.081 0.003 -0.046 -0.070 -0.053 -0.075 -0.016 0.031 + + Mode: 4 5 6 + Frequency: 205.11 320.50 430.31 + Force Cnst: 0.0308 0.1900 0.1239 + Red. Mass: 1.2441 3.1399 1.1360 + IR Active: YES YES YES + IR Intens: 7.991 3.556 163.222 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.038 0.026 0.025 0.162 -0.062 0.052 -0.019 0.008 -0.008 + H 0.185 0.187 0.705 -0.245 0.254 0.538 0.023 0.091 0.265 + C 0.028 0.011 -0.067 -0.171 -0.160 -0.123 -0.022 -0.009 -0.048 + H -0.012 -0.048 -0.404 -0.203 -0.096 -0.167 -0.009 -0.007 -0.028 + C 0.068 -0.022 -0.014 -0.179 0.090 0.047 0.022 -0.007 0.031 + O -0.066 -0.023 0.015 0.140 0.087 -0.014 0.055 0.014 -0.040 + H 0.407 -0.021 0.023 -0.228 0.041 0.048 -0.108 -0.044 0.020 + H -0.124 -0.014 0.184 -0.272 -0.011 0.041 0.073 -0.012 -0.021 + H 0.045 -0.026 -0.175 0.339 0.254 -0.152 -0.557 -0.194 0.737 + TransDip 0.087 0.019 0.016 -0.007 0.060 0.007 -0.277 -0.127 0.273 + + Mode: 7 8 9 + Frequency: 553.54 561.38 1083.19 + Force Cnst: 0.2335 0.5431 0.7760 + Red. Mass: 1.2933 2.9252 1.1225 + IR Active: YES YES YES + IR Intens: 20.534 6.300 69.831 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.023 0.027 0.021 -0.049 0.012 0.022 -0.002 0.001 -0.001 + H -0.042 0.118 0.212 0.582 -0.177 0.193 0.012 0.003 0.004 + C -0.053 -0.006 -0.079 0.305 0.022 -0.122 0.007 0.004 -0.002 + H 0.068 -0.100 0.171 0.065 0.101 0.055 -0.091 -0.095 0.034 + C 0.093 -0.026 0.062 -0.233 -0.023 0.086 -0.067 0.013 -0.024 + O -0.027 -0.012 0.007 -0.007 -0.003 -0.008 -0.002 -0.060 -0.010 + H -0.470 0.037 -0.015 -0.594 -0.084 0.055 0.291 -0.210 0.045 + H 0.654 0.142 -0.335 -0.105 -0.062 -0.083 0.392 0.600 0.104 + H 0.112 -0.052 -0.269 0.078 0.103 -0.022 0.178 0.440 0.301 + TransDip 0.104 0.059 -0.082 0.074 -0.031 0.006 0.060 0.255 0.056 + + Mode: 10 11 12 + Frequency: 1143.92 1170.92 1232.80 + Force Cnst: 0.9976 3.1362 1.1750 + Red. Mass: 1.2940 3.8824 1.3122 + IR Active: YES YES YES + IR Intens: 34.312 102.867 34.158 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.008 0.003 -0.008 -0.026 -0.005 0.003 -0.055 -0.035 0.017 + H 0.114 -0.153 -0.048 -0.227 0.277 -0.071 -0.557 0.757 -0.169 + C -0.004 0.014 0.023 0.048 -0.015 0.005 0.121 -0.009 -0.008 + H -0.242 -0.110 -0.209 0.177 0.010 -0.061 0.017 -0.227 -0.018 + C -0.095 -0.080 0.074 0.001 0.331 0.147 -0.020 -0.055 -0.005 + O 0.029 0.041 -0.024 -0.001 -0.284 -0.111 0.008 0.048 0.007 + H 0.467 0.584 0.003 0.030 0.727 0.071 0.070 0.031 -0.011 + H 0.344 -0.059 -0.318 -0.136 0.036 -0.001 0.021 -0.045 -0.033 + H -0.081 -0.163 -0.083 0.001 -0.222 -0.036 -0.002 0.045 0.009 + TransDip -0.143 -0.121 -0.002 0.201 0.247 0.065 0.173 0.032 -0.063 + + Mode: 13 14 15 + Frequency: 1313.93 1354.15 1464.47 + Force Cnst: 1.1249 1.3086 1.3898 + Red. Mass: 1.1059 1.2112 1.0999 + IR Active: YES YES YES + IR Intens: 6.353 36.778 8.368 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.003 0.005 0.015 0.005 0.000 0.002 -0.002 0.007 -0.001 + H 0.023 0.078 0.182 0.027 -0.020 0.061 0.034 -0.039 0.009 + C -0.001 -0.016 -0.064 -0.014 0.000 -0.016 -0.003 0.004 -0.002 + H 0.070 0.183 0.839 0.059 0.026 0.245 0.028 -0.194 0.057 + C -0.038 0.001 -0.049 0.065 -0.059 0.043 0.016 -0.078 -0.037 + O 0.010 -0.003 0.014 -0.055 0.003 -0.056 0.017 0.007 0.003 + H 0.372 0.082 -0.022 0.011 0.356 -0.024 -0.299 0.557 -0.167 + H -0.046 0.023 -0.010 -0.143 -0.389 -0.060 -0.129 0.422 0.564 + H -0.075 -0.211 -0.101 0.223 0.680 0.317 -0.023 -0.075 -0.027 + TransDip -0.041 -0.069 0.008 0.060 0.162 0.089 -0.056 -0.073 -0.002 + + Mode: 16 17 18 + Frequency: 1539.85 1861.38 2825.06 + Force Cnst: 1.4798 20.0280 5.1066 + Red. Mass: 1.0592 9.8111 1.0860 + IR Active: YES YES YES + IR Intens: 0.628 210.940 150.317 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.015 -0.032 0.008 0.072 -0.484 0.138 -0.001 0.001 0.000 + H -0.118 0.142 -0.014 0.310 0.183 -0.102 0.744 0.597 -0.289 + C 0.002 -0.009 -0.001 -0.107 0.635 -0.179 -0.063 -0.051 0.024 + H -0.018 0.934 -0.186 -0.319 -0.180 0.076 0.019 -0.004 -0.002 + C -0.001 -0.050 0.005 0.023 0.039 0.001 0.000 0.001 0.000 + O -0.011 -0.008 -0.001 -0.001 -0.016 -0.005 0.000 -0.001 0.000 + H -0.056 0.120 -0.036 -0.061 -0.022 0.009 -0.003 -0.001 -0.001 + H 0.115 0.132 0.065 -0.050 -0.009 0.011 -0.002 -0.002 0.003 + H 0.001 0.013 0.008 -0.015 -0.071 0.018 0.003 0.003 -0.001 + TransDip 0.012 0.016 -0.016 -0.312 0.338 -0.068 -0.307 -0.221 0.105 + + Mode: 19 20 21 + Frequency: 3000.27 3121.43 3798.41 + Force Cnst: 5.5933 6.3705 9.0604 + Red. Mass: 1.0546 1.1097 1.0658 + IR Active: YES YES YES + IR Intens: 38.093 16.027 64.478 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.000 + H 0.000 0.002 0.000 0.000 -0.001 0.001 -0.003 0.003 -0.001 + C -0.001 0.000 0.000 0.000 0.000 0.000 0.001 -0.002 0.000 + H 0.011 0.004 -0.004 -0.002 0.001 -0.003 -0.010 0.000 0.002 + C 0.025 -0.033 -0.050 -0.040 0.038 -0.079 -0.001 0.001 -0.001 + O 0.000 0.000 -0.001 0.001 -0.001 0.001 -0.045 0.033 -0.026 + H -0.078 0.151 0.880 -0.054 0.072 0.409 -0.001 -0.003 -0.004 + H -0.238 0.249 -0.272 0.523 -0.507 0.533 0.007 -0.011 0.011 + H 0.005 -0.009 0.006 -0.012 0.001 -0.011 0.726 -0.532 0.430 + TransDip 0.035 -0.141 -0.133 -0.030 0.055 -0.112 0.147 -0.193 0.086 + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + This Molecule has 1 Imaginary Frequencies + Zero point vibrational energy: 38.966 kcal/mol + + Atom 1 Element O Has Mass 15.99491 + Atom 2 Element H Has Mass 1.00783 + Atom 3 Element C Has Mass 12.00000 + Atom 4 Element H Has Mass 1.00783 + Atom 5 Element C Has Mass 12.00000 + Atom 6 Element O Has Mass 15.99491 + Atom 7 Element H Has Mass 1.00783 + Atom 8 Element H Has Mass 1.00783 + Atom 9 Element H Has Mass 1.00783 + Molecular Mass: 61.028970 amu + Principal axes and moments of inertia in amu*Bohr^2: + 1 2 3 + Eigenvalues -- 111.78368 435.34273 520.25833 + X 0.99985 -0.00241 -0.01705 + Y 0.00207 0.99980 -0.01979 + Z 0.01710 0.01975 0.99966 + Rotational Symmetry Number is 1 + The Molecule is an Asymmetric Top + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.889 kcal/mol + Vibrational Enthalpy: 40.874 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 38.246 cal/mol.K + Rotational Entropy: 24.741 cal/mol.K + Vibrational Entropy: 11.290 cal/mol.K + + Total Enthalpy: 43.244 kcal/mol + Total Entropy: 74.276 cal/mol.K +Archival summary: +1\1\node24\FREQ\ProcedureUnspecified\BasisUnspecified\225(2)\edames\WedJun2510:18:482014WedJun2510:18:482014\0\\#,FREQ,ProcedureUnspecified,BasisUnspecified,\\0,2\O\H,1,0.968667\C,1,1.37805,2,109.687\H,3,1.09197,1,111.018,2,-166.028,0\H,3,1.09825,1,115.408,2,62.1954,0\H,3,1.38694,1,103.567,2,-50.0287,0\C,6,1.37161,3,147.364,1,29.5428,0\H,7,1.11987,6,123.255,3,-176.168,0\O,7,1.19058,6,114.204,3,4.24926,0\\\@ + + Total job time: 4250.92s(wall), 4124.81s(cpu) + Wed Jun 25 10:18:48 2014 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +cleanup process ... done +remove work dirs /scratch/edames/qchem5416.0 -- /scratch/edames/qchem5416.7 +rm -rf /scratch/edames/qchem5416.0 +rm -rf /scratch/edames/qchem5416.1 +rm -rf /scratch/edames/qchem5416.2 +rm -rf /scratch/edames/qchem5416.3 +rm -rf /scratch/edames/qchem5416.4 +rm -rf /scratch/edames/qchem5416.5 +rm -rf /scratch/edames/qchem5416.6 +rm -rf /scratch/edames/qchem5416.7 +rm -rf /scratch/edames/qchem5416 diff --git a/examples/cantherm/reactions/H+C2H4=C2H5/input.py b/examples/cantherm/reactions/H+C2H4=C2H5/input.py index 265fc8f73b..2946ca5840 100644 --- a/examples/cantherm/reactions/H+C2H4=C2H5/input.py +++ b/examples/cantherm/reactions/H+C2H4=C2H5/input.py @@ -3,8 +3,8 @@ modelChemistry = "CBS-QB3" frequencyScaleFactor = 0.99 -useHinderedRotors = True -useBondCorrections = False +useHinderedRotors = False +useBondCorrections = True species('H', '../../species/H/H.py') species('C2H4', '../../species/C2H4/ethene.py') diff --git a/examples/cantherm/species/C2H5/ethyl.py b/examples/cantherm/species/C2H5/ethyl.py index 009522aebf..5f5d180e13 100644 --- a/examples/cantherm/species/C2H5/ethyl.py +++ b/examples/cantherm/species/C2H5/ethyl.py @@ -26,7 +26,7 @@ geometry = GaussianLog('ethyl_cbsqb3.log') -frequencies = GaussianLog('ethyl_b3lyp.log') +frequencies = GaussianLog('ethyl_cbsqb3.log') """pivot are the two atoms that are attached to the rotor top contains the atoms that are being rotated including one of the atoms from pivots diff --git a/rmgpy/cantherm/qchem.py b/rmgpy/cantherm/qchem.py new file mode 100644 index 0000000000..c401cfb8ab --- /dev/null +++ b/rmgpy/cantherm/qchem.py @@ -0,0 +1,408 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +################################################################################ +# +# RMG - Reaction Mechanism Generator +# +# Copyright (c) 2002-2009 Prof. William H. Green (whgreen@mit.edu) and the +# RMG Team (rmg_dev@mit.edu) +# +# Permission is hereby granted, free of charge, to any person obtaining a +# copy of this software and associated documentation files (the "Software"), +# to deal in the Software without restriction, including without limitation +# the rights to use, copy, modify, merge, publish, distribute, sublicense, +# and/or sell copies of the Software, and to permit persons to whom the +# Software is furnished to do so, subject to the following conditions: +# +# The above copyright notice and this permission notice shall be included in +# all copies or substantial portions of the Software. +# +# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL +# THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER +# DEALINGS IN THE SOFTWARE. +# +################################################################################ + +import math +import numpy +import os.path +import rmgpy.constants as constants +from rmgpy.statmech import IdealGasTranslation, NonlinearRotor, LinearRotor, HarmonicOscillator, Conformer +################################################################################ +class QchemLog: + """ + Represent an output file from Qchem. The attribute `path` refers to the + location on disk of the Qchem output file of interest. Methods are provided + to extract a variety of information into CanTherm classes and/or NumPy + arrays. + """ + + def __init__(self, path): + self.path = path + + + def getNumberOfAtoms(self): + """ + Return the number of atoms in the molecular configuration used in + the Qchem output file. + """ + + Natoms = 0 + # Open Qchem log file for parsing + f = open(self.path, 'r') + line = f.readline() + while line != '' and Natoms == 0: + # Automatically determine the number of atoms + if 'Standard Nuclear Orientation' in line and Natoms == 0: + for i in range(3): line = f.readline() + while '----------------------------------------------------' not in line: + Natoms += 1 + line = f.readline() + line = f.readline() + # Close file when finished + f.close() + # Return the result + return Natoms + def loadForceConstantMatrix(self): + """ + Return the force constant matrix (in Cartesian coordinates) from the + QChem log file. If multiple such matrices are identified, + only the last is returned. The units of the returned force constants + are J/m^2. If no force constant matrix can be found in the log file, + ``None`` is returned. + """ + + F = None + + Natoms = self.getNumberOfAtoms() + Nrows = Natoms * 3 + f = open(self.path, 'r') + line = f.readline() + while line != '': + # Read force constant matrix + if 'Final Hessian.' in line or 'Hessian of the SCF Energy' in line: + F = numpy.zeros((Nrows,Nrows), numpy.float64) + for i in range(int(math.ceil(Nrows / 6.0))): + # Header row + line = f.readline() + # Matrix element rows + for j in range(Nrows): #for j in range(i*6, Nrows): + data = f.readline().split() + for k in range(len(data)-1): + F[j,i*6+k] = float(data[k+1]) + #F[i*5+k,j] = F[j,i*5+k] + # Convert from atomic units (Hartree/Bohr_radius^2) to J/m^2 + F *= 4.35974417e-18 / 5.291772108e-11**2 + line = f.readline() + # Close file when finished + f.close() + + return F + + def loadGeometry(self): + + """ + Return the optimum geometry of the molecular configuration from the + Qchem log file. If multiple such geometries are identified, only the + last is returned. + """ + atom = []; coord = []; number = []; + try: + f = open(self.path, 'r') + except IndexError: + print('File not found') + f = open(self.path, 'r') + line = f.readline() + while line != '': + if 'Final energy is' in line: + print 'found a sucessfully completed Qchem Geometry Optimization Job' + line = f.readline() + atom = []; coord = [] + break + line = f.readline() + found = 0 + while line != '': + if 'Standard Nuclear Orientation' in line: + found += 1 + for i in range(3): line = f.readline() # skip lines + while '----------------------------------------------------' not in line: + data = line.split() + atom.append((data[1])) + coord.append([float(data[2]), float(data[3]), float(data[4])]) + line = f.readline() + # Read the next line in the file + line = f.readline() + # Read the next line in the file + line = f.readline() + if found ==1: break + line = f.readline() + #print coord + f.close() + coord = numpy.array(coord, numpy.float64) + mass = numpy.array(coord, numpy.float64) + # Assign appropriate mass to each atom in molecule + # These values were taken from "Atomic Weights and Isotopic Compositions" v3.0 (July 2010) from NIST + + mass = [0]*len(atom) + + for i in range(len(atom)): + if atom[i] == 'H': + mass[i] = 1.00782503207 + number.append('1') + elif atom[i] == 'C': + mass[i] = 12.0 + number.append('6') + elif atom[i] == 'N': + mass[i] = 14.0030740048 + number[i] = 7 + number.append('7') + elif atom[i] == 'O': + mass[i] = 15.99491461956 + number.append('8') + elif atom[i] == 'P': + mass[i] = 30.97376163 + number.append('15') + elif atom[i] == 'S': + mass[i] = 31.97207100 + number.append('16') + elif atom[i] == 'Cl': + mass[i] = 35.4527 + number.append('17') + else: + print 'Atomic atom {0:d} not yet supported in loadGeometry().'.format(atom[i]) + number = numpy.array(number, numpy.int) + return coord, number, mass + + def loadConformer(self, symmetry=None, spinMultiplicity=None, opticalIsomers=1): + """ + Load the molecular degree of freedom data from a log file created as + the result of a Qchem "Freq" calculation. As + Qchem's guess of the external symmetry number is not always correct, + you can use the `symmetry` parameter to substitute your own value; if + not provided, the value in the Qchem output file will be adopted. + """ + + modes = []; freq = []; mmass = []; rot = [] + E0 = 0.0 + + f = open(self.path, 'r') + line = f.readline() + while line != '': + + # The data we want is in the Thermochemistry section of the output + if 'VIBRATIONAL ANALYSIS' in line: + modes = [] + + inPartitionFunctions = False + line = f.readline() + while line != '': + + # This marks the end of the thermochemistry section + if 'Thank you very much for using Q-Chem.' in line: + break + + # Read vibrational modes + elif 'VIBRATIONAL FREQUENCIES (CM**-1)' in line: + frequencies = [] + while 'STANDARD THERMODYNAMIC QUANTITIES AT' not in line: + if ' Frequency:' in line: + frequencies.extend([float(d) for d in line.split()[-3:]]) + line = f.readline() + line = f.readline() + # If there is an imaginary frequency, remove it + if frequencies[0] < 0.0: + frequencies = frequencies[1:] + + vibration = HarmonicOscillator(frequencies=(frequencies,"cm^-1")) + #modes.append(vibration) + freq.append(vibration) + # Read molecular mass for external translational modes + elif 'Molecular Mass:' in line: + mass = float(line.split()[2]) + translation = IdealGasTranslation(mass=(mass,"amu")) + #modes.append(translation) + mmass.append(translation) + + # Read moments of inertia for external rotational modes, given in atomic units + elif 'Eigenvalues --' in line: + inertia = [float(d) for d in line.split()[-3:]] + # If the first eigenvalue is 0, the rotor is linear + if inertia[0] == 0.0: + inertia.remove(0.0) + for i in range(2): + inertia[i] *= (constants.a0/1e-10)**2 + rotation = LinearRotor(inertia=(inertia,"amu*angstrom^2"), symmetry=symmetry) + #modes.append(rotation) + rot.append(rotation) + else: + for i in range(3): + inertia[i] *= (constants.a0/1e-10)**2 + rotation = NonlinearRotor(inertia=(inertia,"amu*angstrom^2"), symmetry=symmetry) + #modes.append(rotation) + rot.append(rotation) + + # Read Qchem's estimate of the external rotational symmetry number, which may very well be incorrect + elif 'Rotational Symmetry Number is' in line and symmetry is None: + symmetry = int(float(line.split()[4])) + + elif 'Final energy is' in line: + E0 = float(line.split()[3]) * constants.E_h * constants.Na + print 'energy is' + str(E0) + # Read ZPE and add to ground-state energy + # NEED TO MULTIPLY ZPE BY scaling factor! + elif 'Zero point vibrational energy:' in line: + ZPE = float(line.split()[4]) * 4184 + E0=E0+ZPE + # Read spin multiplicity if not explicitly given +# elif 'Electronic' in line and inPartitionFunctions and spinMultiplicity is None: +# spinMultiplicity = int(float(line.split()[1].replace('D', 'E'))) + +# elif 'Log10(Q)' in line: +# inPartitionFunctions = True + + # Read the next line in the file + line = f.readline() + + # Read the next line in the file + line = f.readline() + + # Close file when finished + f.close() + modes = mmass + rot + freq + #modes.append(mmass), modes.append(rot), modes.append(freq) + return Conformer(E0=(E0*0.001,"kJ/mol"), modes=modes, spinMultiplicity=spinMultiplicity, opticalIsomers=opticalIsomers) + + def loadEnergy(self,frequencyScaleFactor=1.): + """ + Load the energy in J/mol from a Qchem log file. Only the last energy + in the file is returned. The zero-point energy is *not* included in + the returned value. + """ + modes = [] + E0 = None + spinMultiplicity = 1 + + f = open(self.path, 'r') + line = f.readline() + while line != '': + + if 'Final energy is' in line: + E0 = float(line.split()[3]) * constants.E_h * constants.Na + print 'energy is' + str(E0) + + +# elif 'Zero point vibrational energy' in line: + #Qchem's ZPE is in kcal/mol +# ZPE = float(line.split()[4]) * 4184 +# scaledZPE = ZPE * frequencyScaleFactor +# print 'ZPE is ' + str(ZPE) + # Read the next line in the file + line = f.readline() + + # Close file when finished + f.close() + + if E0 is not None: + return E0 + else: + raise Exception('Unable to find energy in Qchem output file.') + + def loadZeroPointEnergy(self,frequencyScaleFactor=1.): + """ + Load the unscaled zero-point energy in J/mol from a Qchem output file. + """ + + modes = [] + ZPE = None + spinMultiplicity = 1 + + f = open(self.path, 'r') + line = f.readline() + while line != '': + +# if 'Final energy is' in line: +# E0 = float(line.split()[3]) * constants.E_h * constants.Na +# print 'energy is' + str(E0) + if 'Zero point vibrational energy' in line: + #Qchem's ZPE is in kcal/mol + ZPE = float(line.split()[4]) * 4184 + #scaledZPE = ZPE * frequencyScaleFactor + print 'ZPE is' + str(ZPE) + # Read the next line in the file + line = f.readline() + + # Close file when finished + f.close() + + if ZPE is not None: + return ZPE + else: + raise Exception('Unable to find zero-point energy in Qchem output file.') + + def loadScanEnergies(self): + """ + Extract the optimized energies in J/mol from a Qchem log file, e.g. the + result of a Qchem "PES Scan" quantum chemistry calculation. + """ + Vlist = [] + angle = [] + f = open(self.path, 'r') + line = f.readline() + while line != '': + if 'Summary of potential scan:' in line: + line = f.readline() + print 'found a sucessfully completed Qchem Job' + while '-----------------' not in line: + # print len(line.split()) + # Vlist.append(float(line.split()[1])) + values = [float(item) for item in line.split()] + angle.append(values[0]) + Vlist.append(values[1]) + # Read the next line in the file + line = f.readline() + line = f.readline() + if 'SCF failed to converge' in line: + print 'Qchem Job did not sucessfully complete: SCF failed to converge' + break + # Close file when finished + print ' Assuming', os.path.basename(self.path), 'is the output from a Qchem PES scan...' + f.close() + + # Adjust energies to be relative to minimum energy conformer + # Also convert units from Hartree/particle to J/mol + Vlist = numpy.array(Vlist, numpy.float64) + Vlist -= numpy.min(Vlist) + Vlist *= constants.E_h * constants.Na + angle = numpy.arange(0.0, 2*math.pi+0.00001, 2*math.pi/(len(Vlist)-1), numpy.float64) + return Vlist, angle + + def loadNegativeFrequency(self): + """ + Return the imaginary frequency from a transition state frequency + calculation in cm^-1. + """ + + f = open(self.path, 'r') + line = f.readline() + while line != '': + # Read imaginary frequency + if ' Frequency:' in line: + frequency = float((line.split()[1])) + break + line = f.readline() + # Close file when finished + f.close() + #Make sure the frequency is imaginary: + if frequency < 0: + return frequency + else: + raise Exception('Unable to find imaginary frequency in QChem output file.') + + + + diff --git a/rmgpy/cantherm/statmech.py b/rmgpy/cantherm/statmech.py index 90ac38d789..3ae88587b1 100644 --- a/rmgpy/cantherm/statmech.py +++ b/rmgpy/cantherm/statmech.py @@ -43,6 +43,7 @@ from rmgpy.cantherm.output import prettify from rmgpy.cantherm.gaussian import GaussianLog from rmgpy.cantherm.molepro import MoleProLog +from rmgpy.cantherm.qchem import QchemLog from rmgpy.species import TransitionState from rmgpy.statmech import * @@ -196,6 +197,7 @@ def load(self): 'HinderedRotor': hinderedRotor, # File formats 'GaussianLog': GaussianLog, + 'QchemLog': QchemLog, 'MoleProLog': MoleProLog, 'ScanLog': ScanLog, } @@ -251,6 +253,9 @@ def load(self): if isinstance(energy, GaussianLog): energyLog = energy; E0 = None energyLog.path = os.path.join(directory, energyLog.path) + elif isinstance(energy, QchemLog): + energyLog = energy; E0 = None + energyLog.path = os.path.join(directory, energyLog.path) elif isinstance(energy, float): energyLog = None; E0 = energy @@ -325,6 +330,11 @@ def load(self): Vlist, angle = scanLog.loadScanEnergies() scanLogOutput = ScanLog(os.path.join(directory, '{0}_rotor_{1}.txt'.format(self.species.label, rotorCount+1))) scanLogOutput.save(angle, Vlist) + elif isinstance(scanLog, QchemLog): + scanLog.path = os.path.join(directory, scanLog.path) + Vlist, angle = scanLog.loadScanEnergies() + scanLogOutput = ScanLog(os.path.join(directory, '{0}_rotor_{1}.txt'.format(self.species.label, rotorCount+1))) + scanLogOutput.save(angle, Vlist) elif isinstance(scanLog, ScanLog): scanLog.path = os.path.join(directory, scanLog.path) angle, Vlist = scanLog.load()