Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3040. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------------- Benzenesulfinic acid -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.05186 0.09302 0.08847 C 1.44781 0.07329 0.10949 C 2.13665 1.28606 0.1221 C 1.43116 2.49201 0.11194 C 0.03428 2.49521 0.08256 C -0.66722 1.28971 0.06972 H 1.97524 -0.87495 0.09817 H 3.22275 1.28937 0.13318 H 1.97269 3.43388 0.12082 H -0.50892 3.43558 0.06298 H -1.75133 1.26831 0.02811 S -0.84118 -1.45951 0.09506 H -0.99651 -1.68618 1.43939 O -2.18176 -1.22662 -0.45255 O 0.04897 -2.50959 -0.41112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051855 0.093015 0.088473 2 6 0 1.447808 0.073289 0.109495 3 6 0 2.136655 1.286062 0.122104 4 6 0 1.431160 2.492011 0.111939 5 6 0 0.034284 2.495209 0.082558 6 6 0 -0.667221 1.289714 0.069720 7 1 0 1.975243 -0.874955 0.098169 8 1 0 3.222753 1.289365 0.133175 9 1 0 1.972695 3.433880 0.120821 10 1 0 -0.508916 3.435578 0.062984 11 1 0 -1.751330 1.268312 0.028107 12 16 0 -0.841180 -1.459509 0.095063 13 1 0 -0.996507 -1.686182 1.439392 14 8 0 -2.181759 -1.226615 -0.452549 15 8 0 0.048972 -2.509592 -0.411124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396250 0.000000 3 C 2.402266 1.394808 0.000000 4 C 2.767347 2.418780 1.397189 0.000000 5 C 2.402265 2.804366 2.425605 1.397188 0.000000 6 C 1.396249 2.440209 2.804368 2.418781 1.394809 7 H 2.153249 1.085118 2.167169 3.410670 3.889160 8 H 3.389372 2.151704 1.086160 2.157919 3.409245 9 H 3.853835 3.401354 2.154067 1.086488 2.154066 10 H 3.389371 3.890491 3.409245 2.157918 1.086160 11 H 2.153240 3.416019 3.889161 3.410675 2.167177 12 S 1.791058 2.754840 4.050481 4.558324 4.050480 13 H 2.467710 3.292270 4.515107 5.011287 4.515259 14 O 2.650125 3.896075 5.029162 5.215363 4.364535 15 O 2.650127 2.983129 4.364601 5.215368 5.029112 6 7 8 9 10 6 C 0.000000 7 H 3.416024 0.000000 8 H 3.890492 2.498357 0.000000 9 H 3.401355 4.308895 2.482285 0.000000 10 H 2.151705 4.975236 4.305404 2.482285 0.000000 11 H 1.085118 4.299517 4.975236 4.308902 2.498369 12 S 2.754838 2.876447 4.906456 5.644804 4.906455 13 H 3.292475 3.359802 5.325621 6.063813 5.325849 14 O 2.983036 4.208042 5.990157 6.269646 4.979982 15 O 3.896007 2.577196 4.980083 6.269652 5.990080 11 12 13 14 15 11 H 0.000000 12 S 2.876433 0.000000 13 H 3.360137 1.372126 0.000000 14 O 2.577007 1.466721 2.279357 0.000000 15 O 4.207918 1.466721 2.279351 2.573695 0.000000 Stoichiometry C6H6O2S Framework group C1[X(C6H6O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111664 -0.000013 0.081850 2 6 0 0.789362 -1.220110 0.041799 3 6 0 2.182289 -1.212790 -0.030252 4 6 0 2.875224 0.000022 -0.062888 5 6 0 2.182250 1.212815 -0.030402 6 6 0 0.789323 1.220099 0.041658 7 1 0 0.229768 -2.149775 0.049391 8 1 0 2.725386 -2.152683 -0.067519 9 1 0 3.960207 0.000036 -0.120045 10 1 0 2.725317 2.152721 -0.067783 11 1 0 0.229689 2.149741 0.049162 12 16 0 -1.675671 -0.000034 0.197269 13 1 0 -1.867392 -0.000238 1.555935 14 8 0 -2.173309 1.286885 -0.300189 15 8 0 -2.173305 -1.286810 -0.300565 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3824926 0.9905313 0.7821765 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.211014724681 -0.000024384200 0.154673959243 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.211014724681 -0.000024384200 0.154673959243 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.211014724681 -0.000024384200 0.154673959243 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.211014724681 -0.000024384200 0.154673959243 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.491678560966 -2.305673276125 0.078988379576 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.491678560966 -2.305673276125 0.078988379576 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.491678560966 -2.305673276125 0.078988379576 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.491678560966 -2.305673276125 0.078988379576 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.123927918979 -2.291841286680 -0.057168837842 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 4.123927918979 -2.291841286680 -0.057168837842 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 4.123927918979 -2.291841286680 -0.057168837842 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.123927918979 -2.291841286680 -0.057168837842 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 5.433384989936 0.000041744041 -0.118841479496 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 5.433384989936 0.000041744041 -0.118841479496 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 5.433384989936 0.000041744041 -0.118841479496 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 5.433384989936 0.000041744041 -0.118841479496 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 4.123854787051 2.291887968471 -0.057451738103 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 4.123854787051 2.291887968471 -0.057451738103 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 4.123854787051 2.291887968471 -0.057451738103 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 4.123854787051 2.291887968471 -0.057451738103 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.491603580882 2.305653864409 0.078722206066 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.491603580882 2.305653864409 0.078722206066 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.491603580882 2.305653864409 0.078722206066 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.491603580882 2.305653864409 0.078722206066 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.434197907976 -4.062486776400 0.093334832112 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.434197907976 -4.062486776400 0.093334832112 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.150233439836 -4.067981880044 -0.127592732967 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.150233439836 -4.067981880044 -0.127592732967 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 7.483707339269 0.000067259077 -0.226852461290 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 7.483707339269 0.000067259077 -0.226852461290 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.150103254496 4.068052926809 -0.128091358112 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.150103254496 4.068052926809 -0.128091358112 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.434048620397 4.062422299680 0.092902324444 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.434048620397 4.062422299680 0.092902324444 0.1612777588D+00 0.1000000000D+01 Atom S12 Shell 35 S 6 bf 101 - 101 -3.166558574037 -0.000064754389 0.372784704934 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S12 Shell 36 SP 6 bf 102 - 105 -3.166558574037 -0.000064754389 0.372784704934 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S12 Shell 37 SP 3 bf 106 - 109 -3.166558574037 -0.000064754389 0.372784704934 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S12 Shell 38 SP 1 bf 110 - 113 -3.166558574037 -0.000064754389 0.372784704934 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S12 Shell 39 D 1 bf 114 - 119 -3.166558574037 -0.000064754389 0.372784704934 0.6500000000D+00 0.1000000000D+01 Atom H13 Shell 40 S 3 bf 120 - 120 -3.528859935453 -0.000449553679 2.940290854861 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 41 S 1 bf 121 - 121 -3.528859935453 -0.000449553679 2.940290854861 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 42 S 6 bf 122 - 122 -4.106958709953 2.431861113996 -0.567274828355 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O14 Shell 43 SP 3 bf 123 - 126 -4.106958709953 2.431861113996 -0.567274828355 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O14 Shell 44 SP 1 bf 127 - 130 -4.106958709953 2.431861113996 -0.567274828355 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 45 D 1 bf 131 - 136 -4.106958709953 2.431861113996 -0.567274828355 0.8000000000D+00 0.1000000000D+01 Atom O15 Shell 46 S 6 bf 137 - 137 -4.106951392160 -2.431718112085 -0.567985380977 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 47 SP 3 bf 138 - 141 -4.106951392160 -2.431718112085 -0.567985380977 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 48 SP 1 bf 142 - 145 -4.106951392160 -2.431718112085 -0.567985380977 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 49 D 1 bf 146 - 151 -4.106951392160 -2.431718112085 -0.567985380977 0.8000000000D+00 0.1000000000D+01 There are 151 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 151 basis functions, 300 primitive gaussians, 151 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 517.9814408207 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -780.803221768 A.U. after 15 cycles Convg = 0.3583D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 151 NOA= 37 NOB= 37 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 39 vectors were produced by pass 5. 7 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 274 with in-core refinement. Isotropic polarizability for W= 0.000000 78.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.10098 -19.14896 -19.14896 -10.23640 -10.22334 Alpha occ. eigenvalues -- -10.22333 -10.22025 -10.21781 -10.21775 -8.13173 Alpha occ. eigenvalues -- -6.09565 -6.09544 -6.09487 -1.10595 -1.00526 Alpha occ. eigenvalues -- -0.88464 -0.79020 -0.77402 -0.69810 -0.63349 Alpha occ. eigenvalues -- -0.61671 -0.55878 -0.51925 -0.48518 -0.48187 Alpha occ. eigenvalues -- -0.46584 -0.44961 -0.44498 -0.39399 -0.38951 Alpha occ. eigenvalues -- -0.37298 -0.33546 -0.32534 -0.31037 -0.30023 Alpha occ. eigenvalues -- -0.28385 -0.27800 Alpha virt. eigenvalues -- -0.04814 -0.02804 0.04402 0.07009 0.07568 Alpha virt. eigenvalues -- 0.08185 0.10731 0.12778 0.14013 0.15676 Alpha virt. eigenvalues -- 0.17054 0.18246 0.25925 0.27237 0.27877 Alpha virt. eigenvalues -- 0.28156 0.32061 0.35034 0.40763 0.40942 Alpha virt. eigenvalues -- 0.47064 0.50941 0.51270 0.53687 0.56209 Alpha virt. eigenvalues -- 0.56782 0.57074 0.57940 0.58357 0.59273 Alpha virt. eigenvalues -- 0.59745 0.60881 0.63662 0.63786 0.69433 Alpha virt. eigenvalues -- 0.77388 0.78481 0.80233 0.80588 0.80961 Alpha virt. eigenvalues -- 0.82712 0.82997 0.85858 0.88523 0.88721 Alpha virt. eigenvalues -- 0.91345 0.91877 0.96982 0.99523 1.01500 Alpha virt. eigenvalues -- 1.05876 1.05885 1.08722 1.11839 1.14502 Alpha virt. eigenvalues -- 1.15154 1.15927 1.17393 1.21716 1.22171 Alpha virt. eigenvalues -- 1.27229 1.33484 1.38706 1.40665 1.42229 Alpha virt. eigenvalues -- 1.45015 1.46191 1.48107 1.50734 1.55364 Alpha virt. eigenvalues -- 1.73650 1.75033 1.80148 1.80471 1.82209 Alpha virt. eigenvalues -- 1.84150 1.86014 1.88410 1.90951 1.94976 Alpha virt. eigenvalues -- 1.95255 2.00718 2.02292 2.06478 2.11761 Alpha virt. eigenvalues -- 2.12128 2.12144 2.12631 2.14139 2.23704 Alpha virt. eigenvalues -- 2.27188 2.27623 2.29769 2.51458 2.55806 Alpha virt. eigenvalues -- 2.62138 2.63620 2.68764 2.70844 2.71112 Alpha virt. eigenvalues -- 2.73086 2.76436 2.81244 2.99836 3.35626 Alpha virt. eigenvalues -- 3.70895 3.77777 3.97400 4.06290 4.08852 Alpha virt. eigenvalues -- 4.11749 4.29964 4.32044 4.63675 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -89.10098 -19.14896 -19.14896 -10.23640 -10.22334 1 1 C 1S 0.00001 -0.00001 -0.00004 0.99243 -0.00218 2 2S 0.00010 -0.00004 -0.00016 0.05014 -0.00017 3 2PX -0.00002 0.00001 0.00004 -0.00034 -0.00003 4 2PY 0.00000 -0.00002 0.00001 0.00000 0.00044 5 2PZ 0.00001 0.00001 0.00003 0.00007 0.00000 6 3S 0.00009 0.00042 0.00167 -0.01946 0.00096 7 3PX -0.00069 -0.00017 -0.00067 -0.00044 0.00048 8 3PY 0.00000 0.00078 -0.00019 0.00000 -0.00271 9 3PZ -0.00003 -0.00005 -0.00019 -0.00001 -0.00003 10 4XX -0.00006 0.00000 -0.00001 -0.00936 0.00000 11 4YY 0.00005 -0.00001 -0.00004 -0.00892 -0.00002 12 4ZZ -0.00002 -0.00001 -0.00006 -0.00937 0.00000 13 4XY 0.00000 0.00005 -0.00001 0.00000 0.00012 14 4XZ 0.00001 0.00000 -0.00001 0.00000 0.00000 15 4YZ 0.00000 0.00001 0.00000 0.00000 -0.00001 16 2 C 1S 0.00000 0.00001 0.00000 0.02068 0.75035 17 2S 0.00001 0.00002 -0.00003 0.00052 0.03759 18 2PX 0.00000 -0.00002 -0.00003 0.00012 0.00004 19 2PY 0.00000 0.00000 0.00003 -0.00031 0.00031 20 2PZ 0.00000 0.00004 -0.00002 0.00000 0.00001 21 3S 0.00024 0.00024 0.00037 0.00635 -0.01212 22 3PX 0.00040 0.00005 0.00066 0.00002 -0.00074 23 3PY 0.00010 0.00030 -0.00037 0.00277 -0.00218 24 3PZ -0.00002 -0.00009 0.00007 -0.00002 0.00002 25 4XX -0.00003 0.00000 0.00004 -0.00046 -0.00697 26 4YY 0.00001 0.00003 -0.00003 -0.00056 -0.00704 27 4ZZ -0.00001 0.00001 0.00000 -0.00035 -0.00721 28 4XY 0.00004 -0.00001 0.00002 0.00014 -0.00004 29 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 30 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00001 31 3 C 1S 0.00000 0.00000 0.00001 0.00033 0.03785 32 2S -0.00001 0.00001 0.00004 0.00010 0.00156 33 2PX 0.00002 0.00001 0.00001 0.00002 0.00023 34 2PY -0.00001 0.00000 -0.00002 0.00001 -0.00003 35 2PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00001 36 3S -0.00028 -0.00019 -0.00068 -0.00291 0.00361 37 3PX 0.00010 -0.00003 0.00040 0.00078 -0.00169 38 3PY 0.00006 -0.00016 0.00015 -0.00161 0.00090 39 3PZ 0.00000 0.00005 -0.00006 -0.00002 0.00010 40 4XX 0.00000 0.00000 -0.00002 0.00007 -0.00069 41 4YY 0.00000 -0.00001 0.00001 0.00002 -0.00052 42 4ZZ -0.00001 0.00000 0.00001 0.00004 -0.00047 43 4XY 0.00000 0.00000 -0.00001 -0.00003 -0.00004 44 4XZ 0.00000 -0.00001 0.00001 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 -0.00024 0.00045 47 2S 0.00000 0.00000 -0.00002 -0.00022 0.00003 48 2PX 0.00001 0.00000 0.00002 0.00002 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00008 50 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 51 3S -0.00003 -0.00001 -0.00004 0.00299 -0.00044 52 3PX -0.00005 -0.00006 -0.00024 -0.00177 0.00025 53 3PY 0.00000 -0.00017 0.00004 0.00000 -0.00005 54 3PZ 0.00000 0.00001 0.00004 0.00008 -0.00001 55 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ -0.00001 0.00000 -0.00001 -0.00007 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00000 0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00001 0.00033 -0.03278 62 2S -0.00001 0.00001 0.00004 0.00010 -0.00140 63 2PX 0.00002 0.00000 0.00001 0.00002 -0.00020 64 2PY 0.00001 0.00001 0.00001 -0.00001 -0.00002 65 2PZ 0.00000 0.00001 0.00000 -0.00001 0.00001 66 3S -0.00028 -0.00015 -0.00069 -0.00291 -0.00234 67 3PX 0.00010 0.00021 0.00034 0.00078 0.00122 68 3PY -0.00006 -0.00021 -0.00006 0.00161 0.00038 69 3PZ 0.00000 -0.00007 -0.00003 -0.00002 -0.00007 70 4XX 0.00000 -0.00001 -0.00002 0.00007 0.00059 71 4YY 0.00000 0.00001 0.00001 0.00002 0.00045 72 4ZZ -0.00001 0.00001 0.00001 0.00004 0.00039 73 4XY 0.00000 0.00000 0.00001 0.00003 -0.00004 74 4XZ 0.00000 0.00001 0.00000 0.00000 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00001 0.00000 0.02067 -0.64813 77 2S 0.00001 -0.00003 -0.00002 0.00052 -0.03244 78 2PX 0.00000 0.00000 -0.00003 0.00012 -0.00003 79 2PY 0.00000 -0.00001 -0.00002 0.00031 0.00028 80 2PZ 0.00000 -0.00004 0.00001 0.00000 -0.00001 81 3S 0.00024 -0.00004 0.00044 0.00635 0.00964 82 3PX 0.00040 0.00026 0.00061 0.00002 0.00035 83 3PY -0.00010 0.00044 0.00019 -0.00277 -0.00143 84 3PZ -0.00002 0.00011 0.00002 -0.00002 -0.00001 85 4XX -0.00003 0.00002 0.00003 -0.00046 0.00603 86 4YY 0.00001 -0.00004 -0.00002 -0.00056 0.00610 87 4ZZ -0.00001 -0.00001 0.00000 -0.00035 0.00624 88 4XY -0.00004 -0.00002 -0.00002 -0.00014 -0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 90 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00001 91 7 H 1S 0.00003 -0.00001 0.00008 -0.00001 -0.00030 92 2S 0.00001 0.00013 -0.00024 0.00013 0.00093 93 8 H 1S 0.00001 0.00000 0.00002 -0.00006 -0.00002 94 2S 0.00004 -0.00003 0.00004 -0.00034 0.00033 95 9 H 1S 0.00001 0.00001 0.00003 0.00005 -0.00001 96 2S 0.00002 0.00002 0.00008 0.00044 -0.00005 97 10 H 1S 0.00001 0.00001 0.00002 -0.00006 0.00003 98 2S 0.00004 0.00005 0.00002 -0.00034 -0.00017 99 11 H 1S 0.00003 0.00004 0.00007 -0.00001 0.00025 100 2S 0.00001 -0.00023 -0.00015 0.00013 -0.00093 101 12 S 1S 0.99612 0.00000 0.00002 -0.00001 0.00000 102 2S 0.01483 -0.00002 -0.00009 -0.00011 0.00000 103 2PX 0.00002 0.00000 0.00001 0.00004 0.00000 104 2PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 105 2PZ 0.00000 0.00000 -0.00002 0.00002 0.00000 106 3S -0.02423 0.00023 0.00091 -0.00034 -0.00001 107 3PX -0.00017 -0.00004 -0.00014 -0.00003 0.00001 108 3PY 0.00000 0.00037 -0.00009 0.00000 0.00007 109 3PZ -0.00002 0.00001 0.00002 -0.00021 0.00000 110 4S 0.00247 -0.00101 -0.00404 0.00585 0.00015 111 4PX 0.00001 0.00009 0.00037 0.00252 0.00006 112 4PY 0.00000 -0.00209 0.00052 0.00000 -0.00021 113 4PZ 0.00033 0.00018 0.00073 -0.00012 0.00002 114 5XX 0.00847 -0.00006 -0.00026 -0.00025 0.00001 115 5YY 0.00860 -0.00004 -0.00014 0.00002 0.00000 116 5ZZ 0.00851 -0.00005 -0.00019 -0.00018 0.00000 117 5XY 0.00000 -0.00012 0.00003 0.00000 0.00003 118 5XZ 0.00001 0.00000 0.00000 0.00002 0.00000 119 5YZ 0.00000 -0.00007 0.00002 0.00000 0.00002 120 13 H 1S 0.00020 0.00002 0.00008 -0.00021 0.00000 121 2S -0.00037 0.00010 0.00041 -0.00061 -0.00003 122 14 O 1S 0.00002 0.85074 0.51172 0.00006 -0.00002 123 2S 0.00004 0.02221 0.01327 0.00027 -0.00007 124 2PX -0.00004 0.00028 0.00019 0.00003 0.00000 125 2PY 0.00010 -0.00074 -0.00043 0.00001 -0.00001 126 2PZ -0.00003 0.00027 0.00022 0.00000 -0.00001 127 3S 0.00018 0.00981 0.00638 -0.00161 0.00032 128 3PX 0.00008 0.00019 0.00008 -0.00045 0.00008 129 3PY -0.00022 -0.00014 -0.00047 0.00033 -0.00001 130 3PZ 0.00002 0.00021 -0.00003 -0.00011 0.00006 131 4XX 0.00003 -0.00682 -0.00415 0.00024 -0.00003 132 4YY -0.00013 -0.00683 -0.00412 0.00013 -0.00005 133 4ZZ 0.00004 -0.00681 -0.00417 0.00012 -0.00005 134 4XY 0.00010 0.00001 -0.00003 0.00004 0.00000 135 4XZ -0.00004 0.00001 -0.00001 -0.00004 0.00001 136 4YZ 0.00010 0.00001 -0.00002 -0.00001 0.00000 137 15 O 1S 0.00002 -0.51175 0.85072 0.00006 0.00002 138 2S 0.00004 -0.01340 0.02213 0.00027 0.00007 139 2PX -0.00004 -0.00016 0.00030 0.00003 0.00000 140 2PY -0.00010 -0.00046 0.00073 -0.00001 -0.00001 141 2PZ -0.00003 -0.00014 0.00032 0.00000 0.00002 142 3S 0.00018 -0.00568 0.01023 -0.00161 -0.00035 143 3PX 0.00008 -0.00013 0.00016 -0.00045 -0.00009 144 3PY 0.00022 0.00010 0.00048 -0.00033 0.00000 145 3PZ 0.00002 -0.00020 0.00007 -0.00011 -0.00007 146 4XX 0.00003 0.00408 -0.00687 0.00024 0.00004 147 4YY -0.00013 0.00410 -0.00684 0.00013 0.00005 148 4ZZ 0.00004 0.00406 -0.00687 0.00012 0.00005 149 4XY -0.00010 0.00002 0.00002 -0.00004 0.00000 150 4XZ -0.00004 -0.00002 0.00000 -0.00004 -0.00001 151 4YZ -0.00010 0.00002 0.00001 0.00001 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.22333 -10.22025 -10.21781 -10.21775 -8.13173 1 1 C 1S -0.02974 0.00051 0.00001 0.00103 -0.00014 2 2S -0.00230 -0.00020 0.00000 0.00029 -0.00017 3 2PX -0.00041 -0.00005 0.00000 -0.00001 -0.00015 4 2PY -0.00003 0.00000 -0.00001 0.00000 0.00000 5 2PZ 0.00003 0.00000 0.00000 0.00000 -0.00007 6 3S 0.01316 0.00306 -0.00004 -0.00747 0.00500 7 3PX 0.00662 0.00181 -0.00002 -0.00369 0.00768 8 3PY 0.00020 0.00000 0.00069 0.00000 0.00000 9 3PZ -0.00044 -0.00010 0.00000 0.00018 0.00027 10 4XX -0.00002 0.00001 0.00000 0.00008 -0.00066 11 4YY -0.00031 0.00004 0.00000 0.00010 -0.00024 12 4ZZ 0.00004 -0.00009 0.00000 0.00007 -0.00005 13 4XY -0.00001 0.00000 -0.00004 0.00000 0.00000 14 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00003 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.64787 -0.00970 -0.03585 -0.03393 0.00003 17 2S 0.03263 -0.00046 -0.00211 -0.00236 0.00017 18 2PX 0.00004 -0.00008 -0.00025 -0.00026 0.00032 19 2PY 0.00023 -0.00002 -0.00003 -0.00008 -0.00004 20 2PZ 0.00001 0.00000 0.00001 0.00001 -0.00005 21 3S -0.01618 -0.00277 0.00460 0.01047 -0.00741 22 3PX -0.00263 -0.00074 0.00147 0.00367 -0.00651 23 3PY -0.00498 -0.00166 0.00086 0.00400 -0.00339 24 3PZ 0.00010 0.00003 -0.00007 -0.00015 0.00029 25 4XX -0.00594 0.00013 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1.99192 17 2S 0.71440 18 2PX 0.76442 19 2PY 0.75937 20 2PZ 0.54964 21 3S 0.51732 22 3PX 0.19241 23 3PY 0.23547 24 3PZ 0.39886 25 4XX 0.00272 26 4YY 0.00916 27 4ZZ -0.02448 28 4XY 0.01412 29 4XZ 0.00530 30 4YZ 0.00332 31 3 C 1S 1.99189 32 2S 0.71190 33 2PX 0.75532 34 2PY 0.75818 35 2PZ 0.56263 36 3S 0.51575 37 3PX 0.18405 38 3PY 0.21525 39 3PZ 0.41999 40 4XX 0.00263 41 4YY 0.00984 42 4ZZ -0.02431 43 4XY 0.01360 44 4XZ 0.00473 45 4YZ 0.00299 46 4 C 1S 1.99190 47 2S 0.71504 48 2PX 0.75734 49 2PY 0.76390 50 2PZ 0.54707 51 3S 0.51671 52 3PX 0.23705 53 3PY 0.16868 54 3PZ 0.41044 55 4XX 0.01456 56 4YY 0.00054 57 4ZZ -0.02430 58 4XY 0.01066 59 4XZ 0.00207 60 4YZ 0.00607 61 5 C 1S 1.99189 62 2S 0.71190 63 2PX 0.75532 64 2PY 0.75818 65 2PZ 0.56263 66 3S 0.51575 67 3PX 0.18405 68 3PY 0.21525 69 3PZ 0.41999 70 4XX 0.00263 71 4YY 0.00984 72 4ZZ -0.02431 73 4XY 0.01360 74 4XZ 0.00473 75 4YZ 0.00299 76 6 C 1S 1.99192 77 2S 0.71440 78 2PX 0.76442 79 2PY 0.75937 80 2PZ 0.54963 81 3S 0.51732 82 3PX 0.19241 83 3PY 0.23548 84 3PZ 0.39885 85 4XX 0.00272 86 4YY 0.00916 87 4ZZ -0.02448 88 4XY 0.01412 89 4XZ 0.00530 90 4YZ 0.00332 91 7 H 1S 0.52546 92 2S 0.29144 93 8 H 1S 0.53128 94 2S 0.31879 95 9 H 1S 0.53195 96 2S 0.31981 97 10 H 1S 0.53128 98 2S 0.31879 99 11 H 1S 0.52545 100 2S 0.29143 101 12 S 1S 1.99860 102 2S 1.98849 103 2PX 1.98870 104 2PY 1.98840 105 2PZ 1.98922 106 3S 1.33274 107 3PX 0.93358 108 3PY 0.85563 109 3PZ 0.91838 110 4S 0.12206 111 4PX 0.16129 112 4PY 0.08801 113 4PZ 0.19159 114 5XX 0.06665 115 5YY 0.09900 116 5ZZ 0.07915 117 5XY 0.11311 118 5XZ 0.02734 119 5YZ 0.10976 120 13 H 1S 0.52492 121 2S 0.41461 122 14 O 1S 1.99274 123 2S 0.92583 124 2PX 0.99653 125 2PY 0.85784 126 2PZ 0.99606 127 3S 1.00060 128 3PX 0.64913 129 3PY 0.44397 130 3PZ 0.63607 131 4XX -0.00759 132 4YY 0.01063 133 4ZZ -0.00715 134 4XY 0.00771 135 4XZ 0.00256 136 4YZ 0.00754 137 15 O 1S 1.99274 138 2S 0.92583 139 2PX 0.99653 140 2PY 0.85787 141 2PZ 0.99603 142 3S 1.00060 143 3PX 0.64913 144 3PY 0.44403 145 3PZ 0.63602 146 4XX -0.00759 147 4YY 0.01063 148 4ZZ -0.00715 149 4XY 0.00770 150 4XZ 0.00256 151 4YZ 0.00754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.435569 0.483440 -0.027994 -0.038897 -0.027997 0.483480 2 C 0.483440 4.955270 0.501517 -0.030072 -0.034211 -0.046728 3 C -0.027994 0.501517 4.878874 0.544100 -0.031422 -0.034212 4 C -0.038897 -0.030072 0.544100 4.842261 0.544101 -0.030072 5 C -0.027997 -0.034211 -0.031422 0.544101 4.878886 0.501505 6 C 0.483480 -0.046728 -0.034212 -0.030072 0.501505 4.955246 7 H -0.044071 0.359866 -0.035926 0.004070 0.000333 0.004616 8 H 0.004930 -0.042626 0.363883 -0.041588 0.004372 0.000678 9 H 0.000505 0.004849 -0.042025 0.361747 -0.042025 0.004849 10 H 0.004930 0.000678 0.004372 -0.041588 0.363884 -0.042627 11 H -0.044064 0.004616 0.000333 0.004070 -0.035927 0.359864 12 S 0.111189 -0.025769 0.002618 -0.000395 0.002619 -0.025769 13 H -0.081767 -0.001643 -0.000227 0.000005 -0.000226 -0.001640 14 O -0.047818 0.001685 -0.000044 -0.000006 0.000598 0.003082 15 O -0.047821 0.003082 0.000597 -0.000006 -0.000044 0.001684 7 8 9 10 11 12 1 C -0.044071 0.004930 0.000505 0.004930 -0.044064 0.111189 2 C 0.359866 -0.042626 0.004849 0.000678 0.004616 -0.025769 3 C -0.035926 0.363883 -0.042025 0.004372 0.000333 0.002618 4 C 0.004070 -0.041588 0.361747 -0.041588 0.004070 -0.000395 5 C 0.000333 0.004372 -0.042025 0.363884 -0.035927 0.002619 6 C 0.004616 0.000678 0.004849 -0.042627 0.359864 -0.025769 7 H 0.526940 -0.004957 -0.000146 0.000014 -0.000149 -0.003058 8 H -0.004957 0.570992 -0.005392 -0.000167 0.000014 -0.000074 9 H -0.000146 -0.005392 0.574927 -0.005392 -0.000146 0.000011 10 H 0.000014 -0.000167 -0.005392 0.570992 -0.004957 -0.000074 11 H -0.000149 0.000014 -0.000146 -0.004957 0.526926 -0.003062 12 S -0.003058 -0.000074 0.000011 -0.000074 -0.003062 13.957297 13 H 0.000292 0.000004 0.000000 0.000004 0.000292 0.244592 14 O 0.000067 0.000000 0.000000 0.000003 0.009010 0.395783 15 O 0.009005 0.000003 0.000000 0.000000 0.000067 0.395784 13 14 15 1 C -0.081767 -0.047818 -0.047821 2 C -0.001643 0.001685 0.003082 3 C -0.000227 -0.000044 0.000597 4 C 0.000005 -0.000006 -0.000006 5 C -0.000226 0.000598 -0.000044 6 C -0.001640 0.003082 0.001684 7 H 0.000292 0.000067 0.009005 8 H 0.000004 0.000000 0.000003 9 H 0.000000 0.000000 0.000000 10 H 0.000004 0.000003 0.000000 11 H 0.000292 0.009010 0.000067 12 S 0.244592 0.395783 0.395784 13 H 0.894311 -0.057231 -0.057234 14 O -0.057231 8.245769 -0.038424 15 O -0.057234 -0.038424 8.245776 Mulliken atomic charges: 1 1 C -0.163613 2 C -0.133956 3 C -0.124445 4 C -0.117729 5 C -0.124445 6 C -0.133957 7 H 0.183104 8 H 0.149927 9 H 0.148236 10 H 0.149928 11 H 0.183114 12 S 0.948307 13 H 0.060469 14 O -0.512471 15 O -0.512469 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.163613 2 C 0.049148 3 C 0.025482 4 C 0.030507 5 C 0.025483 6 C 0.049157 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 1.008776 13 H 0.000000 14 O -0.512471 15 O -0.512469 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.261430 2 C -0.036081 3 C -0.038338 4 C 0.040550 5 C -0.038332 6 C -0.036087 7 H 0.079639 8 H 0.023962 9 H 0.028379 10 H 0.023962 11 H 0.079653 12 S 1.887990 13 H -0.226947 14 O -0.763458 15 O -0.763462 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.261430 2 C 0.043557 3 C -0.014376 4 C 0.068929 5 C -0.014370 6 C 0.043566 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 1.661044 13 H 0.000000 14 O -0.763458 15 O -0.763462 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1395.4030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5140 Y= -0.0003 Z= 2.1672 Tot= 5.0073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5071 YY= -57.7652 ZZ= -58.9572 XY= 0.0006 XZ= -5.2895 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7639 YY= 0.9780 ZZ= -0.2141 XY= 0.0006 XZ= -5.2895 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.2939 YYY= -0.0004 ZZZ= 1.0173 XYY= 14.9614 XXY= -0.0015 XXZ= 8.0744 XZZ= -14.9647 YZZ= 0.0003 YYZ= 1.2332 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.8887 YYYY= -394.3914 ZZZZ= -78.1819 XXXY= 0.0026 XXXZ= -25.0597 YYYX= 0.0008 YYYZ= -0.0030 ZZZX= -1.5973 ZZZY= 0.0013 XXYY= -294.9306 XXZZ= -235.1107 YYZZ= -88.3360 XXYZ= -0.0069 YYXZ= -3.8374 ZZXY= -0.0003 N-N= 5.179814408207D+02 E-N=-2.872276752550D+03 KE= 7.757790471907D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -89.10098 120.98129 2 (A)--O -19.14896 29.02981 3 (A)--O -19.14896 29.02896 4 (A)--O -10.23640 15.88042 5 (A)--O -10.22334 15.87944 6 (A)--O -10.22333 15.88089 7 (A)--O -10.22025 15.87829 8 (A)--O -10.21781 15.88044 9 (A)--O -10.21775 15.88392 10 (A)--O -8.13173 18.52037 11 (A)--O -6.09565 17.50285 12 (A)--O -6.09544 17.52179 13 (A)--O -6.09487 17.51844 14 (A)--O -1.10595 2.69339 15 (A)--O -1.00526 2.91306 16 (A)--O -0.88464 1.52769 17 (A)--O -0.79020 1.77171 18 (A)--O -0.77402 1.61400 19 (A)--O -0.69810 2.20416 20 (A)--O -0.63349 1.47676 21 (A)--O -0.61671 1.67200 22 (A)--O -0.55878 1.24069 23 (A)--O -0.51925 1.71091 24 (A)--O -0.48518 2.11303 25 (A)--O -0.48187 1.58312 26 (A)--O -0.46584 1.37679 27 (A)--O -0.44961 1.22257 28 (A)--O -0.44498 2.55362 29 (A)--O -0.39399 0.97576 30 (A)--O -0.38951 1.51667 31 (A)--O -0.37298 1.41078 32 (A)--O -0.33546 2.09950 33 (A)--O -0.32534 2.22672 34 (A)--O -0.31037 2.32020 35 (A)--O -0.30023 1.90575 36 (A)--O -0.28385 1.23519 37 (A)--O -0.27800 1.13853 38 (A)--V -0.04814 1.41787 39 (A)--V -0.02804 1.36365 40 (A)--V 0.04402 2.20338 41 (A)--V 0.07009 1.80590 42 (A)--V 0.07568 2.21416 43 (A)--V 0.08185 2.08122 44 (A)--V 0.10731 1.91214 45 (A)--V 0.12778 0.99523 46 (A)--V 0.14013 1.60417 47 (A)--V 0.15676 1.62655 48 (A)--V 0.17054 1.30244 49 (A)--V 0.18246 1.29056 50 (A)--V 0.25925 1.61356 51 (A)--V 0.27237 1.51487 52 (A)--V 0.27877 1.49144 53 (A)--V 0.28156 1.58002 54 (A)--V 0.32061 1.96653 55 (A)--V 0.35034 2.48436 56 (A)--V 0.40763 2.58352 57 (A)--V 0.40942 1.70365 58 (A)--V 0.47064 1.83092 59 (A)--V 0.50941 2.02768 60 (A)--V 0.51270 1.96094 61 (A)--V 0.53687 2.65074 62 (A)--V 0.56209 2.57046 63 (A)--V 0.56782 2.01258 64 (A)--V 0.57074 2.26137 65 (A)--V 0.57940 2.39262 66 (A)--V 0.58357 2.13154 67 (A)--V 0.59273 2.37311 68 (A)--V 0.59745 2.01674 69 (A)--V 0.60881 2.19953 70 (A)--V 0.63662 2.22993 71 (A)--V 0.63786 2.19603 72 (A)--V 0.69433 2.23857 73 (A)--V 0.77388 2.45526 74 (A)--V 0.78481 2.58049 75 (A)--V 0.80233 2.48190 76 (A)--V 0.80588 2.46178 77 (A)--V 0.80961 2.56621 78 (A)--V 0.82712 2.60756 79 (A)--V 0.82997 2.64760 80 (A)--V 0.85858 2.47384 81 (A)--V 0.88523 2.43256 82 (A)--V 0.88721 2.75841 83 (A)--V 0.91345 2.60460 84 (A)--V 0.91877 2.76088 85 (A)--V 0.96982 2.75922 86 (A)--V 0.99523 2.90568 87 (A)--V 1.01500 2.88572 88 (A)--V 1.05876 2.78038 89 (A)--V 1.05885 2.53804 90 (A)--V 1.08722 2.98698 91 (A)--V 1.11839 2.76311 92 (A)--V 1.14502 2.60385 93 (A)--V 1.15154 4.22216 94 (A)--V 1.15927 3.19973 95 (A)--V 1.17393 3.33023 96 (A)--V 1.21716 3.00970 97 (A)--V 1.22171 2.40523 98 (A)--V 1.27229 2.75339 99 (A)--V 1.33484 2.53886 100 (A)--V 1.38706 2.69782 101 (A)--V 1.40665 2.64548 102 (A)--V 1.42229 2.57311 103 (A)--V 1.45015 2.66149 104 (A)--V 1.46191 2.66413 105 (A)--V 1.48107 2.68866 106 (A)--V 1.50734 2.64933 107 (A)--V 1.55364 2.75840 108 (A)--V 1.73650 2.94882 109 (A)--V 1.75033 3.03663 110 (A)--V 1.80148 2.84664 111 (A)--V 1.80471 3.24609 112 (A)--V 1.82209 2.94288 113 (A)--V 1.84150 3.05176 114 (A)--V 1.86014 3.12667 115 (A)--V 1.88410 3.14251 116 (A)--V 1.90951 3.28742 117 (A)--V 1.94976 3.48945 118 (A)--V 1.95255 3.49920 119 (A)--V 2.00718 3.45137 120 (A)--V 2.02292 3.35744 121 (A)--V 2.06478 3.64205 122 (A)--V 2.11761 3.48558 123 (A)--V 2.12128 3.42025 124 (A)--V 2.12144 3.44872 125 (A)--V 2.12631 3.41677 126 (A)--V 2.14139 3.58038 127 (A)--V 2.23704 3.64962 128 (A)--V 2.27188 3.55336 129 (A)--V 2.27623 3.56925 130 (A)--V 2.29769 3.56539 131 (A)--V 2.51458 4.05604 132 (A)--V 2.55806 4.07837 133 (A)--V 2.62138 3.92953 134 (A)--V 2.63620 4.60305 135 (A)--V 2.68764 4.49714 136 (A)--V 2.70844 4.67004 137 (A)--V 2.71112 4.57459 138 (A)--V 2.73086 4.46557 139 (A)--V 2.76436 4.48572 140 (A)--V 2.81244 4.99425 141 (A)--V 2.99836 4.94577 142 (A)--V 3.35626 5.30303 143 (A)--V 3.70895 10.20948 144 (A)--V 3.77777 10.68451 145 (A)--V 3.97400 12.13594 146 (A)--V 4.06290 10.22126 147 (A)--V 4.08852 10.19443 148 (A)--V 4.11749 10.32432 149 (A)--V 4.29964 10.14258 150 (A)--V 4.32044 10.20819 151 (A)--V 4.63675 10.40646 Total kinetic energy from orbitals= 7.757790471907D+02 Exact polarizability: 107.365 0.000 88.719 -3.403 -0.002 40.225 Approx polarizability: 159.878 0.000 165.152 -2.600 -0.003 63.258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126318 0.000218477 -0.000033650 2 6 -0.000069133 -0.000082463 -0.000041316 3 6 0.000046784 0.000025657 0.000022952 4 6 -0.000018512 -0.000032609 -0.000012076 5 6 -0.000002162 0.000053806 0.000022249 6 6 -0.000035117 -0.000102291 -0.000039658 7 1 -0.000003988 0.000021954 -0.000002290 8 1 -0.000011712 0.000025137 0.000005349 9 1 0.000004338 0.000007620 0.000001151 10 1 0.000027441 0.000002634 0.000006104 11 1 0.000020919 0.000007896 -0.000001894 12 16 -0.000099667 -0.000156387 0.000525900 13 1 0.000015004 0.000015561 -0.000346498 14 8 0.000055813 -0.000034741 -0.000052294 15 8 -0.000056327 0.000029748 -0.000054029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525900 RMS 0.000110343 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000126( 1) 0.000218( 16) -0.000034( 31) 2 C -0.000069( 2) -0.000082( 17) -0.000041( 32) 3 C 0.000047( 3) 0.000026( 18) 0.000023( 33) 4 C -0.000019( 4) -0.000033( 19) -0.000012( 34) 5 C -0.000002( 5) 0.000054( 20) 0.000022( 35) 6 C -0.000035( 6) -0.000102( 21) -0.000040( 36) 7 H -0.000004( 7) 0.000022( 22) -0.000002( 37) 8 H -0.000012( 8) 0.000025( 23) 0.000005( 38) 9 H 0.000004( 9) 0.000008( 24) 0.000001( 39) 10 H 0.000027( 10) 0.000003( 25) 0.000006( 40) 11 H 0.000021( 11) 0.000008( 26) -0.000002( 41) 12 S -0.000100( 12) -0.000156( 27) 0.000526( 42) 13 H 0.000015( 13) 0.000016( 28) -0.000346( 43) 14 O 0.000056( 14) -0.000035( 29) -0.000052( 44) 15 O -0.000056( 15) 0.000030( 30) -0.000054( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000525900 RMS 0.000110343 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 151 basis functions, 300 primitive gaussians, 151 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 517.9814408207 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 517.9814408207 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -780.800057447 A.U. after 10 cycles Convg = 0.3372D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 151 NOA= 37 NOB= 37 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 78.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09828 -19.14561 -19.14561 -10.23837 -10.22652 Alpha occ. eigenvalues -- -10.22651 -10.22587 -10.22274 -10.22269 -8.12902 Alpha occ. eigenvalues -- -6.09289 -6.09269 -6.09225 -1.10264 -1.00175 Alpha occ. eigenvalues -- -0.88831 -0.79318 -0.77806 -0.69825 -0.63751 Alpha occ. eigenvalues -- -0.61891 -0.56078 -0.52012 -0.48501 -0.48471 Alpha occ. eigenvalues -- -0.46947 -0.45368 -0.44201 -0.39776 -0.39385 Alpha occ. eigenvalues -- -0.37710 -0.33196 -0.32158 -0.30681 -0.29825 Alpha occ. eigenvalues -- -0.28713 -0.28207 Alpha virt. eigenvalues -- -0.05119 -0.03219 0.04520 0.06810 0.07733 Alpha virt. eigenvalues -- 0.08384 0.10362 0.12253 0.13701 0.15147 Alpha virt. eigenvalues -- 0.16583 0.17890 0.25605 0.27108 0.27637 Alpha virt. eigenvalues -- 0.27767 0.32028 0.35442 0.40730 0.41017 Alpha virt. eigenvalues -- 0.46744 0.50461 0.50877 0.53268 0.55953 Alpha virt. eigenvalues -- 0.56351 0.56696 0.57569 0.57832 0.59229 Alpha virt. eigenvalues -- 0.59367 0.60588 0.63375 0.63772 0.69033 Alpha virt. eigenvalues -- 0.77357 0.78772 0.80154 0.80281 0.80593 Alpha virt. eigenvalues -- 0.82172 0.82874 0.85692 0.88246 0.88664 Alpha virt. eigenvalues -- 0.91056 0.91313 0.96985 0.99477 1.01591 Alpha virt. eigenvalues -- 1.05645 1.05842 1.08815 1.11737 1.14256 Alpha virt. eigenvalues -- 1.15449 1.16036 1.17530 1.21818 1.21850 Alpha virt. eigenvalues -- 1.27197 1.33647 1.38297 1.40250 1.41940 Alpha virt. eigenvalues -- 1.44625 1.45749 1.47683 1.50961 1.55246 Alpha virt. eigenvalues -- 1.73291 1.74899 1.80195 1.80547 1.82395 Alpha virt. eigenvalues -- 1.84279 1.85883 1.88448 1.91200 1.94611 Alpha virt. eigenvalues -- 1.94894 2.00699 2.02557 2.06169 2.11407 Alpha virt. eigenvalues -- 2.11776 2.11830 2.12285 2.14029 2.23962 Alpha virt. eigenvalues -- 2.26801 2.27231 2.29436 2.51051 2.55393 Alpha virt. eigenvalues -- 2.61731 2.63311 2.68371 2.70785 2.70797 Alpha virt. eigenvalues -- 2.72773 2.76309 2.81559 2.99452 3.35220 Alpha virt. eigenvalues -- 3.71299 3.78148 3.97673 4.05793 4.08443 Alpha virt. eigenvalues -- 4.11440 4.29553 4.31672 4.63277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.437579 0.483846 -0.028138 -0.038825 -0.028141 0.483886 2 C 0.483846 4.956152 0.499644 -0.029992 -0.034089 -0.047329 3 C -0.028138 0.499644 4.883035 0.544216 -0.031104 -0.034091 4 C -0.038825 -0.029992 0.544216 4.846797 0.544217 -0.029991 5 C -0.028141 -0.034089 -0.031104 0.544217 4.883047 0.499632 6 C 0.483886 -0.047329 -0.034091 -0.029991 0.499632 4.956128 7 H -0.042906 0.359556 -0.036219 0.004035 0.000339 0.004640 8 H 0.004963 -0.042390 0.362992 -0.043124 0.004425 0.000676 9 H 0.000492 0.004949 -0.043322 0.360236 -0.043321 0.004949 10 H 0.004963 0.000676 0.004425 -0.043125 0.362993 -0.042390 11 H -0.042900 0.004640 0.000339 0.004035 -0.036220 0.359553 12 S 0.103385 -0.025216 0.002551 -0.000386 0.002552 -0.025215 13 H -0.081494 -0.001754 -0.000232 0.000004 -0.000232 -0.001752 14 O -0.047105 0.001717 -0.000044 -0.000007 0.000608 0.003143 15 O -0.047108 0.003144 0.000608 -0.000007 -0.000044 0.001716 7 8 9 10 11 12 1 C -0.042906 0.004963 0.000492 0.004963 -0.042900 0.103385 2 C 0.359556 -0.042390 0.004949 0.000676 0.004640 -0.025216 3 C -0.036219 0.362992 -0.043322 0.004425 0.000339 0.002551 4 C 0.004035 -0.043124 0.360236 -0.043125 0.004035 -0.000386 5 C 0.000339 0.004425 -0.043321 0.362993 -0.036220 0.002552 6 C 0.004640 0.000676 0.004949 -0.042390 0.359553 -0.025215 7 H 0.522241 -0.004952 -0.000148 0.000014 -0.000148 -0.002778 8 H -0.004952 0.579629 -0.005575 -0.000170 0.000014 -0.000067 9 H -0.000148 -0.005575 0.591177 -0.005575 -0.000148 0.000011 10 H 0.000014 -0.000170 -0.005575 0.579629 -0.004951 -0.000067 11 H -0.000148 0.000014 -0.000148 -0.004951 0.522227 -0.002782 12 S -0.002778 -0.000067 0.000011 -0.000067 -0.002782 13.957381 13 H 0.000288 0.000004 0.000000 0.000004 0.000288 0.248287 14 O 0.000069 0.000000 0.000000 0.000003 0.009248 0.395639 15 O 0.009243 0.000003 0.000000 0.000000 0.000069 0.395640 13 14 15 1 C -0.081494 -0.047105 -0.047108 2 C -0.001754 0.001717 0.003144 3 C -0.000232 -0.000044 0.000608 4 C 0.000004 -0.000007 -0.000007 5 C -0.000232 0.000608 -0.000044 6 C -0.001752 0.003143 0.001716 7 H 0.000288 0.000069 0.009243 8 H 0.000004 0.000000 0.000003 9 H 0.000000 0.000000 0.000000 10 H 0.000004 0.000003 0.000000 11 H 0.000288 0.009248 0.000069 12 S 0.248287 0.395639 0.395640 13 H 0.886084 -0.057131 -0.057133 14 O -0.057131 8.240227 -0.038514 15 O -0.057133 -0.038514 8.240234 Mulliken atomic charges: 1 1 C -0.162495 2 C -0.133554 3 C -0.124661 4 C -0.118084 5 C -0.124660 6 C -0.133554 7 H 0.186724 8 H 0.143572 9 H 0.136274 10 H 0.143572 11 H 0.186734 12 S 0.951067 13 H 0.064770 14 O -0.507854 15 O -0.507852 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.162495 2 C 0.053171 3 C 0.018911 4 C 0.018190 5 C 0.018912 6 C 0.053180 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 1.015837 13 H 0.000000 14 O -0.507854 15 O -0.507852 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.259245 2 C -0.037473 3 C -0.037411 4 C 0.036638 5 C -0.037405 6 C -0.037479 7 H 0.082512 8 H 0.018347 9 H 0.018263 10 H 0.018347 11 H 0.082527 12 S 1.882275 13 H -0.220047 14 O -0.754922 15 O -0.754926 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.259245 2 C 0.045039 3 C -0.019064 4 C 0.054901 5 C -0.019058 6 C 0.045047 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 1.662228 13 H 0.000000 14 O -0.754922 15 O -0.754926 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1395.9168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9982 Y= -0.0003 Z= 2.1834 Tot= 4.5556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.2213 YY= -57.7780 ZZ= -58.9215 XY= 0.0006 XZ= -5.2807 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2477 YY= 1.1956 ZZ= 0.0521 XY= 0.0006 XZ= -5.2807 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.4528 YYY= -0.0004 ZZZ= 1.1166 XYY= 13.9610 XXY= -0.0015 XXZ= 8.1881 XZZ= -15.3440 YZZ= 0.0003 YYZ= 1.2289 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1248.0273 YYYY= -394.7500 ZZZZ= -77.9803 XXXY= 0.0026 XXXZ= -24.7263 YYYX= 0.0008 YYYZ= -0.0029 ZZZX= -1.7205 ZZZY= 0.0013 XXYY= -296.3259 XXZZ= -235.3874 YYZZ= -88.3344 XXYZ= -0.0068 YYXZ= -3.7260 ZZXY= -0.0003 N-N= 5.179814408207D+02 E-N=-2.872208262842D+03 KE= 7.757778545051D+02 Exact polarizability: 107.403 0.000 88.824 -3.368 -0.002 40.179 Approx polarizability: 159.709 0.000 165.440 -2.506 -0.003 63.196 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131808 -0.000000051 0.000064441 2 6 -0.000022609 0.000265975 -0.000087584 3 6 0.000190700 0.000144616 0.000022942 4 6 -0.000349068 -0.000000028 0.000015323 5 6 0.000190695 -0.000144402 0.000023162 6 6 -0.000022773 -0.000266412 -0.000086529 7 1 -0.000151611 0.000081529 -0.000010749 8 1 0.000017946 -0.000114322 -0.000002469 9 1 0.000213772 0.000000023 -0.000022484 10 1 0.000017953 0.000114339 -0.000002463 11 1 -0.000151421 -0.000081245 -0.000010816 12 16 -0.004883818 -0.000000076 0.000319748 13 1 0.000483296 0.000000401 -0.000417219 14 8 0.001667558 -0.000638329 0.000097085 15 8 0.001667573 0.000637982 0.000097612 ------------------------------------------------------------------- Cartesian Forces: Max 0.004883818 RMS 0.000850747 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 151 basis functions, 300 primitive gaussians, 151 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 517.9814408207 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 517.9814408207 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -780.806769507 A.U. after 10 cycles Convg = 0.3141D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 151 NOA= 37 NOB= 37 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 78.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10367 -19.15233 -19.15233 -10.23444 -10.22019 Alpha occ. eigenvalues -- -10.22018 -10.21468 -10.21291 -10.21283 -8.13444 Alpha occ. eigenvalues -- -6.09841 -6.09818 -6.09748 -1.10927 -1.00878 Alpha occ. eigenvalues -- -0.88105 -0.78732 -0.77002 -0.69801 -0.62951 Alpha occ. eigenvalues -- -0.61458 -0.55696 -0.51876 -0.48536 -0.47911 Alpha occ. eigenvalues -- -0.46198 -0.44766 -0.44555 -0.39028 -0.38512 Alpha occ. eigenvalues -- -0.36882 -0.33895 -0.32912 -0.31392 -0.30246 Alpha occ. eigenvalues -- -0.28023 -0.27394 Alpha virt. eigenvalues -- -0.04521 -0.02390 0.04213 0.07158 0.07396 Alpha virt. eigenvalues -- 0.07974 0.11156 0.13278 0.14339 0.16090 Alpha virt. eigenvalues -- 0.17683 0.18632 0.26232 0.27343 0.27919 Alpha virt. eigenvalues -- 0.28680 0.32156 0.34644 0.40796 0.40873 Alpha virt. eigenvalues -- 0.47377 0.51413 0.51659 0.54096 0.56465 Alpha virt. eigenvalues -- 0.57211 0.57444 0.58298 0.58680 0.59487 Alpha virt. eigenvalues -- 0.60151 0.61150 0.63602 0.64202 0.69847 Alpha virt. eigenvalues -- 0.77398 0.78160 0.80302 0.80709 0.81370 Alpha virt. eigenvalues -- 0.83214 0.83267 0.86058 0.88759 0.88789 Alpha virt. eigenvalues -- 0.91704 0.92427 0.96952 0.99555 1.01421 Alpha virt. eigenvalues -- 1.05901 1.06115 1.08621 1.11968 1.14745 Alpha virt. eigenvalues -- 1.14867 1.15759 1.17330 1.21607 1.22518 Alpha virt. eigenvalues -- 1.27263 1.33313 1.39116 1.41077 1.42534 Alpha virt. eigenvalues -- 1.45401 1.46622 1.48530 1.50503 1.55500 Alpha virt. eigenvalues -- 1.74001 1.75138 1.79749 1.80727 1.81974 Alpha virt. eigenvalues -- 1.84036 1.86131 1.88448 1.90696 1.95343 Alpha virt. eigenvalues -- 1.95619 2.00729 2.02008 2.06798 2.12104 Alpha virt. eigenvalues -- 2.12398 2.12491 2.12985 2.14312 2.23428 Alpha virt. eigenvalues -- 2.27582 2.28012 2.30115 2.51862 2.56217 Alpha virt. eigenvalues -- 2.62545 2.63913 2.69153 2.70852 2.71418 Alpha virt. eigenvalues -- 2.73411 2.76612 2.80938 3.00221 3.36030 Alpha virt. eigenvalues -- 3.70490 3.77404 3.97127 4.06782 4.09259 Alpha virt. eigenvalues -- 4.12060 4.30375 4.32415 4.64072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.434005 0.482892 -0.027847 -0.038976 -0.027850 0.482931 2 C 0.482892 4.954768 0.503194 -0.030165 -0.034311 -0.046162 3 C -0.027847 0.503194 4.874995 0.543937 -0.031749 -0.034312 4 C -0.038976 -0.030165 0.543937 4.838060 0.543938 -0.030164 5 C -0.027850 -0.034311 -0.031749 0.543938 4.875006 0.503183 6 C 0.482931 -0.046162 -0.034312 -0.030164 0.503183 4.954743 7 H -0.045275 0.360144 -0.035617 0.004105 0.000328 0.004592 8 H 0.004898 -0.042843 0.364688 -0.040094 0.004320 0.000681 9 H 0.000517 0.004753 -0.040767 0.362993 -0.040767 0.004753 10 H 0.004898 0.000681 0.004320 -0.040095 0.364688 -0.042843 11 H -0.045268 0.004593 0.000327 0.004105 -0.035618 0.360142 12 S 0.118820 -0.026347 0.002683 -0.000406 0.002683 -0.026346 13 H -0.082013 -0.001530 -0.000221 0.000006 -0.000220 -0.001528 14 O -0.048527 0.001652 -0.000044 -0.000006 0.000587 0.003022 15 O -0.048530 0.003023 0.000587 -0.000006 -0.000044 0.001651 7 8 9 10 11 12 1 C -0.045275 0.004898 0.000517 0.004898 -0.045268 0.118820 2 C 0.360144 -0.042843 0.004753 0.000681 0.004593 -0.026347 3 C -0.035617 0.364688 -0.040767 0.004320 0.000327 0.002683 4 C 0.004105 -0.040094 0.362993 -0.040095 0.004105 -0.000406 5 C 0.000328 0.004320 -0.040767 0.364688 -0.035618 0.002683 6 C 0.004592 0.000681 0.004753 -0.042843 0.360142 -0.026346 7 H 0.531699 -0.004962 -0.000144 0.000014 -0.000151 -0.003332 8 H -0.004962 0.562508 -0.005216 -0.000164 0.000014 -0.000080 9 H -0.000144 -0.005216 0.559202 -0.005216 -0.000144 0.000011 10 H 0.000014 -0.000164 -0.005216 0.562508 -0.004962 -0.000080 11 H -0.000151 0.000014 -0.000144 -0.004962 0.531686 -0.003337 12 S -0.003332 -0.000080 0.000011 -0.000080 -0.003337 13.958017 13 H 0.000296 0.000004 0.000000 0.000004 0.000296 0.240745 14 O 0.000064 0.000000 0.000000 0.000003 0.008775 0.395793 15 O 0.008771 0.000003 0.000000 0.000000 0.000064 0.395794 13 14 15 1 C -0.082013 -0.048527 -0.048530 2 C -0.001530 0.001652 0.003023 3 C -0.000221 -0.000044 0.000587 4 C 0.000006 -0.000006 -0.000006 5 C -0.000220 0.000587 -0.000044 6 C -0.001528 0.003022 0.001651 7 H 0.000296 0.000064 0.008771 8 H 0.000004 0.000000 0.000003 9 H 0.000000 0.000000 0.000000 10 H 0.000004 0.000003 0.000000 11 H 0.000296 0.008775 0.000064 12 S 0.240745 0.395793 0.395794 13 H 0.902655 -0.057332 -0.057335 14 O -0.057332 8.251379 -0.038322 15 O -0.057335 -0.038322 8.251387 Mulliken atomic charges: 1 1 C -0.164674 2 C -0.134342 3 C -0.124173 4 C -0.117231 5 C -0.124173 6 C -0.134342 7 H 0.179469 8 H 0.156245 9 H 0.160026 10 H 0.156245 11 H 0.179479 12 S 0.945381 13 H 0.056173 14 O -0.517043 15 O -0.517041 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.164674 2 C 0.045127 3 C 0.032072 4 C 0.042795 5 C 0.032072 6 C 0.045137 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 1.001554 13 H 0.000000 14 O -0.517043 15 O -0.517041 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.263807 2 C -0.034555 3 C -0.039339 4 C 0.044642 5 C -0.039333 6 C -0.034561 7 H 0.076737 8 H 0.029557 9 H 0.038386 10 H 0.029556 11 H 0.076752 12 S 1.893711 13 H -0.233916 14 O -0.771913 15 O -0.771917 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.263807 2 C 0.042182 3 C -0.009783 4 C 0.083029 5 C -0.009777 6 C 0.042191 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 1.659795 13 H 0.000000 14 O -0.771913 15 O -0.771917 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1394.8945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0297 Y= -0.0003 Z= 2.1507 Tot= 5.4702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7983 YY= -57.7535 ZZ= -58.9939 XY= 0.0006 XZ= -5.2977 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2831 YY= 0.7617 ZZ= -0.4786 XY= 0.0006 XZ= -5.2977 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.1101 YYY= -0.0004 ZZZ= 0.9174 XYY= 15.9585 XXY= -0.0015 XXZ= 7.9600 XZZ= -14.5848 YZZ= 0.0003 YYZ= 1.2373 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1221.9120 YYYY= -394.0459 ZZZZ= -78.3870 XXXY= 0.0025 XXXZ= -25.3837 YYYX= 0.0008 YYYZ= -0.0031 ZZZX= -1.4720 ZZZY= 0.0013 XXYY= -293.5474 XXZZ= -234.8417 YYZZ= -88.3392 XXYZ= -0.0071 YYXZ= -3.9477 ZZXY= -0.0004 N-N= 5.179814408207D+02 E-N=-2.872345012992D+03 KE= 7.757803871989D+02 Exact polarizability: 107.376 0.000 88.614 -3.440 -0.002 40.271 Approx polarizability: 160.145 0.000 164.873 -2.696 -0.003 63.326 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648760 -0.000000002 -0.000165373 2 6 -0.000178013 -0.000244158 0.000018433 3 6 -0.000107442 -0.000212046 0.000016715 4 6 0.000281877 0.000000005 -0.000033676 5 6 -0.000107425 0.000212235 0.000016921 6 6 -0.000178181 0.000243742 0.000019436 7 1 0.000178154 -0.000057525 0.000004730 8 1 0.000027400 0.000149540 0.000011458 9 1 -0.000151530 0.000000017 0.000022297 10 1 0.000027421 -0.000149514 0.000011492 11 1 0.000178422 0.000057779 0.000004631 12 16 0.004595193 -0.000000088 0.000753915 13 1 -0.000504810 0.000000348 -0.000265404 14 8 -0.001706153 0.000526821 -0.000207885 15 8 -0.001706152 -0.000527154 -0.000207690 ------------------------------------------------------------------- Cartesian Forces: Max 0.004595193 RMS 0.000808827 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 151 basis functions, 300 primitive gaussians, 151 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 517.9814408207 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 517.9814408207 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -780.803380379 A.U. after 10 cycles Convg = 0.4449D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 151 NOA= 37 NOB= 37 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 78.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10099 -19.14988 -19.14806 -10.23640 -10.22453 Alpha occ. eigenvalues -- -10.22217 -10.22028 -10.21907 -10.21650 -8.13173 Alpha occ. eigenvalues -- -6.09566 -6.09544 -6.09488 -1.10597 -1.00526 Alpha occ. eigenvalues -- -0.88466 -0.79021 -0.77403 -0.69811 -0.63351 Alpha occ. eigenvalues -- -0.61672 -0.55881 -0.51927 -0.48523 -0.48187 Alpha occ. eigenvalues -- -0.46589 -0.44959 -0.44496 -0.39401 -0.38950 Alpha occ. eigenvalues -- -0.37295 -0.33550 -0.32539 -0.31034 -0.30019 Alpha occ. eigenvalues -- -0.28386 -0.27800 Alpha virt. eigenvalues -- -0.04814 -0.02806 0.04398 0.06994 0.07565 Alpha virt. eigenvalues -- 0.08183 0.10709 0.12782 0.14012 0.15694 Alpha virt. eigenvalues -- 0.16913 0.18400 0.25907 0.27252 0.27864 Alpha virt. eigenvalues -- 0.28171 0.32060 0.35033 0.40735 0.40971 Alpha virt. eigenvalues -- 0.47062 0.50937 0.51269 0.53685 0.56209 Alpha virt. eigenvalues -- 0.56766 0.57072 0.57932 0.58366 0.59275 Alpha virt. eigenvalues -- 0.59761 0.60881 0.63662 0.63783 0.69438 Alpha virt. eigenvalues -- 0.77356 0.78483 0.80203 0.80624 0.80955 Alpha virt. eigenvalues -- 0.82688 0.83029 0.85864 0.88522 0.88704 Alpha virt. eigenvalues -- 0.91370 0.91880 0.96980 0.99525 1.01498 Alpha virt. eigenvalues -- 1.05787 1.05972 1.08723 1.11829 1.14494 Alpha virt. eigenvalues -- 1.15169 1.15932 1.17393 1.21714 1.22170 Alpha virt. eigenvalues -- 1.27230 1.33484 1.38706 1.40663 1.42228 Alpha virt. eigenvalues -- 1.45013 1.46191 1.48108 1.50735 1.55364 Alpha virt. eigenvalues -- 1.73649 1.75032 1.80135 1.80472 1.82217 Alpha virt. eigenvalues -- 1.84148 1.86016 1.88410 1.90950 1.94976 Alpha virt. eigenvalues -- 1.95255 2.00712 2.02296 2.06477 2.11760 Alpha virt. eigenvalues -- 2.12118 2.12152 2.12631 2.14139 2.23704 Alpha virt. eigenvalues -- 2.27187 2.27623 2.29769 2.51458 2.55805 Alpha virt. eigenvalues -- 2.62138 2.63619 2.68763 2.70835 2.71119 Alpha virt. eigenvalues -- 2.73085 2.76433 2.81248 2.99836 3.35625 Alpha virt. eigenvalues -- 3.70890 3.77780 3.97400 4.06284 4.08855 Alpha virt. eigenvalues -- 4.11749 4.29963 4.32044 4.63675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.435664 0.483800 -0.028026 -0.038894 -0.027961 0.483025 2 C 0.483800 4.952282 0.502091 -0.030331 -0.034115 -0.046736 3 C -0.028026 0.502091 4.874750 0.544286 -0.031423 -0.034315 4 C -0.038894 -0.030331 0.544286 4.842347 0.543825 -0.029813 5 C -0.027961 -0.034115 -0.031423 0.543825 4.883254 0.500903 6 C 0.483025 -0.046736 -0.034315 -0.029813 0.500903 4.958492 7 H -0.043592 0.360477 -0.034515 0.003993 0.000359 0.004525 8 H 0.004830 -0.041125 0.364834 -0.040971 0.004288 0.000697 9 H 0.000505 0.004845 -0.041035 0.361748 -0.043014 0.004853 10 H 0.005032 0.000659 0.004458 -0.042207 0.362755 -0.044176 11 H -0.044541 0.004709 0.000306 0.004149 -0.037385 0.359113 12 S 0.111163 -0.026236 0.002689 -0.000395 0.002549 -0.025303 13 H -0.081771 -0.001694 -0.000221 0.000005 -0.000232 -0.001589 14 O -0.047832 0.001670 -0.000045 -0.000006 0.000603 0.003173 15 O -0.047800 0.002989 0.000592 -0.000007 -0.000044 0.001698 7 8 9 10 11 12 1 C -0.043592 0.004830 0.000505 0.005032 -0.044541 0.111163 2 C 0.360477 -0.041125 0.004845 0.000659 0.004709 -0.026236 3 C -0.034515 0.364834 -0.041035 0.004458 0.000306 0.002689 4 C 0.003993 -0.040971 0.361748 -0.042207 0.004149 -0.000395 5 C 0.000359 0.004288 -0.043014 0.362755 -0.037385 0.002549 6 C 0.004525 0.000697 0.004853 -0.044176 0.359113 -0.025303 7 H 0.515948 -0.004780 -0.000144 0.000014 -0.000149 -0.003052 8 H -0.004780 0.558222 -0.005291 -0.000167 0.000014 -0.000073 9 H -0.000144 -0.005291 0.574923 -0.005496 -0.000148 0.000011 10 H 0.000014 -0.000167 -0.005496 0.584113 -0.005141 -0.000074 11 H -0.000149 0.000014 -0.000148 -0.005141 0.538210 -0.003071 12 S -0.003052 -0.000073 0.000011 -0.000074 -0.003071 13.957457 13 H 0.000282 0.000004 0.000000 0.000004 0.000302 0.244598 14 O 0.000065 0.000000 0.000000 0.000003 0.009277 0.393191 15 O 0.008742 0.000003 0.000000 0.000000 0.000068 0.398271 13 14 15 1 C -0.081771 -0.047832 -0.047800 2 C -0.001694 0.001670 0.002989 3 C -0.000221 -0.000045 0.000592 4 C 0.000005 -0.000006 -0.000007 5 C -0.000232 0.000603 -0.000044 6 C -0.001589 0.003173 0.001698 7 H 0.000282 0.000065 0.008742 8 H 0.000004 0.000000 0.000003 9 H 0.000000 0.000000 0.000000 10 H 0.000004 0.000003 0.000000 11 H 0.000302 0.009277 0.000068 12 S 0.244598 0.393191 0.398271 13 H 0.894295 -0.057626 -0.056838 14 O -0.057626 8.255041 -0.038423 15 O -0.056838 -0.038423 8.236561 Mulliken atomic charges: 1 1 C -0.163603 2 C -0.133287 3 C -0.124425 4 C -0.117728 5 C -0.124362 6 C -0.134545 7 H 0.191826 8 H 0.159517 9 H 0.148242 10 H 0.140224 11 H 0.174287 12 S 0.948277 13 H 0.060480 14 O -0.519092 15 O -0.505813 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.163603 2 C 0.058540 3 C 0.035093 4 C 0.030514 5 C 0.015862 6 C 0.039742 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 1.008757 13 H 0.000000 14 O -0.519092 15 O -0.505813 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.261406 2 C -0.034366 3 C -0.036814 4 C 0.040517 5 C -0.039767 6 C -0.037776 7 H 0.085545 8 H 0.031939 9 H 0.028388 10 H 0.015915 11 H 0.073661 12 S 1.887948 13 H -0.226925 14 O -0.773118 15 O -0.753743 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.261406 2 C 0.051179 3 C -0.004875 4 C 0.068905 5 C -0.023852 6 C 0.035885 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 1.661024 13 H 0.000000 14 O -0.773118 15 O -0.753743 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1395.4052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5137 Y= -0.4264 Z= 2.1671 Tot= 5.0252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5075 YY= -57.7676 ZZ= -58.9574 XY= -0.2733 XZ= -5.2894 YZ= 0.0197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7633 YY= 0.9766 ZZ= -0.2132 XY= -0.2733 XZ= -5.2894 YZ= 0.0197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.2898 YYY= -2.1469 ZZZ= 1.0174 XYY= 14.9572 XXY= -1.8824 XXZ= 8.0743 XZZ= -14.9651 YZZ= -0.2452 YYZ= 1.2332 XYZ= -0.0279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.8993 YYYY= -394.4198 ZZZZ= -78.1823 XXXY= -2.5147 XXXZ= -25.0587 YYYX= -1.9850 YYYZ= 0.0994 ZZZX= -1.5972 ZZZY= 0.0079 XXYY= -294.9438 XXZZ= -235.1117 YYZZ= -88.3376 XXYZ= 0.1823 YYXZ= -3.8367 ZZXY= -0.1604 N-N= 5.179814408207D+02 E-N=-2.872276491096D+03 KE= 7.757790586989D+02 Exact polarizability: 107.368 0.106 88.721 -3.403 0.009 40.225 Approx polarizability: 159.881 0.189 165.161 -2.600 0.102 63.259 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249990 0.000260908 -0.000049163 2 6 -0.000418846 0.000029742 -0.000054273 3 6 0.000408355 -0.000149596 -0.000013572 4 6 -0.000034576 -0.000054071 -0.000009916 5 6 -0.000310505 -0.000095848 0.000053198 6 6 0.000195389 -0.000006391 -0.000012744 7 1 0.000108674 -0.000064033 0.000000828 8 1 -0.000102300 0.000098152 0.000015982 9 1 0.000009369 -0.000133466 0.000000576 10 1 0.000145737 0.000081328 -0.000007303 11 1 -0.000082493 -0.000068748 -0.000006781 12 16 -0.000152111 -0.003235535 0.000538020 13 1 -0.000000274 0.000185999 -0.000345340 14 8 -0.000285239 0.001526542 -0.000240098 15 8 0.000268831 0.001625017 0.000130585 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235535 RMS 0.000612476 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 151 basis functions, 300 primitive gaussians, 151 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 517.9814408207 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 517.9814408207 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -780.803379973 A.U. after 10 cycles Convg = 0.4451D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 151 NOA= 37 NOB= 37 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 78.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10099 -19.14988 -19.14807 -10.23640 -10.22453 Alpha occ. eigenvalues -- -10.22217 -10.22028 -10.21907 -10.21650 -8.13173 Alpha occ. eigenvalues -- -6.09566 -6.09544 -6.09488 -1.10597 -1.00526 Alpha occ. eigenvalues -- -0.88466 -0.79021 -0.77403 -0.69811 -0.63351 Alpha occ. eigenvalues -- -0.61672 -0.55881 -0.51927 -0.48523 -0.48188 Alpha occ. eigenvalues -- -0.46589 -0.44959 -0.44496 -0.39401 -0.38950 Alpha occ. eigenvalues -- -0.37295 -0.33550 -0.32539 -0.31034 -0.30019 Alpha occ. eigenvalues -- -0.28386 -0.27800 Alpha virt. eigenvalues -- -0.04814 -0.02806 0.04398 0.06994 0.07565 Alpha virt. eigenvalues -- 0.08183 0.10709 0.12782 0.14012 0.15694 Alpha virt. eigenvalues -- 0.16913 0.18400 0.25907 0.27252 0.27864 Alpha virt. eigenvalues -- 0.28171 0.32060 0.35033 0.40735 0.40971 Alpha virt. eigenvalues -- 0.47062 0.50937 0.51269 0.53685 0.56209 Alpha virt. eigenvalues -- 0.56766 0.57072 0.57932 0.58366 0.59275 Alpha virt. eigenvalues -- 0.59761 0.60881 0.63662 0.63783 0.69438 Alpha virt. eigenvalues -- 0.77356 0.78483 0.80203 0.80624 0.80955 Alpha virt. eigenvalues -- 0.82688 0.83030 0.85864 0.88522 0.88703 Alpha virt. eigenvalues -- 0.91370 0.91880 0.96980 0.99525 1.01498 Alpha virt. eigenvalues -- 1.05787 1.05972 1.08723 1.11829 1.14493 Alpha virt. eigenvalues -- 1.15169 1.15932 1.17393 1.21714 1.22170 Alpha virt. eigenvalues -- 1.27230 1.33484 1.38706 1.40663 1.42228 Alpha virt. eigenvalues -- 1.45013 1.46191 1.48108 1.50736 1.55364 Alpha virt. eigenvalues -- 1.73649 1.75032 1.80135 1.80472 1.82217 Alpha virt. eigenvalues -- 1.84148 1.86016 1.88410 1.90950 1.94976 Alpha virt. eigenvalues -- 1.95255 2.00712 2.02296 2.06477 2.11760 Alpha virt. eigenvalues -- 2.12119 2.12151 2.12631 2.14139 2.23704 Alpha virt. eigenvalues -- 2.27187 2.27623 2.29769 2.51458 2.55805 Alpha virt. eigenvalues -- 2.62138 2.63619 2.68763 2.70835 2.71119 Alpha virt. eigenvalues -- 2.73085 2.76433 2.81248 2.99836 3.35625 Alpha virt. eigenvalues -- 3.70890 3.77780 3.97400 4.06284 4.08855 Alpha virt. eigenvalues -- 4.11749 4.29963 4.32044 4.63675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.435665 0.482984 -0.027958 -0.038894 -0.028029 0.483840 2 C 0.482984 4.958516 0.500914 -0.029814 -0.034314 -0.046736 3 C -0.027958 0.500914 4.883243 0.543824 -0.031423 -0.034116 4 C -0.038894 -0.029814 0.543824 4.842347 0.544287 -0.030331 5 C -0.028029 -0.034314 -0.031423 0.544287 4.874761 0.502080 6 C 0.483840 -0.046736 -0.034116 -0.030331 0.502080 4.952258 7 H -0.044548 0.359115 -0.037384 0.004149 0.000306 0.004709 8 H 0.005032 -0.044176 0.362755 -0.042207 0.004458 0.000659 9 H 0.000505 0.004853 -0.043014 0.361748 -0.041035 0.004845 10 H 0.004830 0.000697 0.004288 -0.040972 0.364834 -0.041126 11 H -0.043586 0.004526 0.000359 0.003993 -0.034516 0.360475 12 S 0.111163 -0.025304 0.002548 -0.000395 0.002689 -0.026235 13 H -0.081771 -0.001591 -0.000232 0.000005 -0.000221 -0.001692 14 O -0.047797 0.001699 -0.000044 -0.000007 0.000592 0.002989 15 O -0.047834 0.003174 0.000603 -0.000006 -0.000045 0.001669 7 8 9 10 11 12 1 C -0.044548 0.005032 0.000505 0.004830 -0.043586 0.111163 2 C 0.359115 -0.044176 0.004853 0.000697 0.004526 -0.025304 3 C -0.037384 0.362755 -0.043014 0.004288 0.000359 0.002548 4 C 0.004149 -0.042207 0.361748 -0.040972 0.003993 -0.000395 5 C 0.000306 0.004458 -0.041035 0.364834 -0.034516 0.002689 6 C 0.004709 0.000659 0.004845 -0.041126 0.360475 -0.026235 7 H 0.538224 -0.005141 -0.000148 0.000014 -0.000149 -0.003067 8 H -0.005141 0.584113 -0.005496 -0.000167 0.000014 -0.000074 9 H -0.000148 -0.005496 0.574923 -0.005291 -0.000144 0.000011 10 H 0.000014 -0.000167 -0.005291 0.558221 -0.004780 -0.000073 11 H -0.000149 0.000014 -0.000144 -0.004780 0.515935 -0.003057 12 S -0.003067 -0.000074 0.000011 -0.000073 -0.003057 13.957457 13 H 0.000302 0.000004 0.000000 0.000004 0.000282 0.244596 14 O 0.000068 0.000000 0.000000 0.000003 0.008746 0.398271 15 O 0.009273 0.000003 0.000000 0.000000 0.000065 0.393192 13 14 15 1 C -0.081771 -0.047797 -0.047834 2 C -0.001591 0.001699 0.003174 3 C -0.000232 -0.000044 0.000603 4 C 0.000005 -0.000007 -0.000006 5 C -0.000221 0.000592 -0.000045 6 C -0.001692 0.002989 0.001669 7 H 0.000302 0.000068 0.009273 8 H 0.000004 0.000000 0.000003 9 H 0.000000 0.000000 0.000000 10 H 0.000004 0.000003 0.000000 11 H 0.000282 0.008746 0.000065 12 S 0.244596 0.398271 0.393192 13 H 0.894300 -0.056836 -0.057628 14 O -0.056836 8.236553 -0.038423 15 O -0.057628 -0.038423 8.255047 Mulliken atomic charges: 1 1 C -0.163603 2 C -0.134544 3 C -0.124362 4 C -0.117728 5 C -0.124424 6 C -0.133287 7 H 0.174277 8 H 0.140224 9 H 0.148243 10 H 0.159518 11 H 0.191836 12 S 0.948277 13 H 0.060478 14 O -0.505814 15 O -0.519090 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.163603 2 C 0.039733 3 C 0.015862 4 C 0.030515 5 C 0.035093 6 C 0.058549 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 1.008755 13 H 0.000000 14 O -0.505814 15 O -0.519090 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.261406 2 C -0.037769 3 C -0.039773 4 C 0.040517 5 C -0.036808 6 C -0.034372 7 H 0.073646 8 H 0.015916 9 H 0.028388 10 H 0.031939 11 H 0.085560 12 S 1.887949 13 H -0.226928 14 O -0.753738 15 O -0.773121 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.261406 2 C 0.035877 3 C -0.023858 4 C 0.068905 5 C -0.004868 6 C 0.051188 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 1.661022 13 H 0.000000 14 O -0.753738 15 O -0.773121 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1395.4052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5137 Y= 0.4259 Z= 2.1671 Tot= 5.0251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5075 YY= -57.7676 ZZ= -58.9575 XY= 0.2746 XZ= -5.2895 YZ= -0.0232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7633 YY= 0.9766 ZZ= -0.2133 XY= 0.2746 XZ= -5.2895 YZ= -0.0232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.2898 YYY= 2.1462 ZZZ= 1.0173 XYY= 14.9571 XXY= 1.8794 XXZ= 8.0743 XZZ= -14.9650 YZZ= 0.2458 YYZ= 1.2331 XYZ= 0.0313 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.8993 YYYY= -394.4197 ZZZZ= -78.1825 XXXY= 2.5199 XXXZ= -25.0592 YYYX= 1.9866 YYYZ= -0.1054 ZZZX= -1.5973 ZZZY= -0.0054 XXYY= -294.9437 XXZZ= -235.1118 YYZZ= -88.3377 XXYZ= -0.1962 YYXZ= -3.8370 ZZXY= 0.1598 N-N= 5.179814408207D+02 E-N=-2.872276484782D+03 KE= 7.757790582995D+02 Exact polarizability: 107.368 -0.105 88.721 -3.403 -0.014 40.225 Approx polarizability: 159.881 -0.190 165.161 -2.600 -0.108 63.259 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249975 -0.000260959 -0.000049239 2 6 0.000195547 0.000006004 -0.000013759 3 6 -0.000310506 0.000096033 0.000052947 4 6 -0.000034572 0.000054048 -0.000009939 5 6 0.000408364 0.000149816 -0.000013393 6 6 -0.000419021 -0.000030210 -0.000053226 7 1 -0.000082739 0.000068979 -0.000006686 8 1 0.000145726 -0.000081300 -0.000007286 9 1 0.000009360 0.000133505 0.000000590 10 1 -0.000102282 -0.000098134 0.000016037 11 1 0.000108888 0.000064338 0.000000756 12 16 -0.000152152 0.003235377 0.000538321 13 1 -0.000000280 -0.000185252 -0.000345233 14 8 0.000268872 -0.001625499 0.000130035 15 8 -0.000285182 -0.001526745 -0.000239925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235377 RMS 0.000612500 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 151 basis functions, 300 primitive gaussians, 151 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 517.9814408207 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 517.9814408207 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -780.801682430 A.U. after 10 cycles Convg = 0.1225D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 151 NOA= 37 NOB= 37 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 78.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10160 -19.14916 -19.14915 -10.23665 -10.22350 Alpha occ. eigenvalues -- -10.22348 -10.22028 -10.21787 -10.21781 -8.13230 Alpha occ. eigenvalues -- -6.09619 -6.09605 -6.09543 -1.10611 -1.00536 Alpha occ. eigenvalues -- -0.88477 -0.79038 -0.77412 -0.69861 -0.63360 Alpha occ. eigenvalues -- -0.61709 -0.55909 -0.51952 -0.48526 -0.48195 Alpha occ. eigenvalues -- -0.46591 -0.44970 -0.44481 -0.39412 -0.38955 Alpha occ. eigenvalues -- -0.37306 -0.33533 -0.32534 -0.31039 -0.30064 Alpha occ. eigenvalues -- -0.28396 -0.27810 Alpha virt. eigenvalues -- -0.04833 -0.02816 0.04186 0.06976 0.07531 Alpha virt. eigenvalues -- 0.08100 0.10727 0.12775 0.13995 0.15689 Alpha virt. eigenvalues -- 0.17057 0.18237 0.25899 0.27174 0.27879 Alpha virt. eigenvalues -- 0.28149 0.32045 0.35127 0.40697 0.40768 Alpha virt. eigenvalues -- 0.47043 0.50923 0.51287 0.53665 0.56174 Alpha virt. eigenvalues -- 0.56775 0.57053 0.57943 0.58319 0.59315 Alpha virt. eigenvalues -- 0.59750 0.60806 0.63520 0.63763 0.69422 Alpha virt. eigenvalues -- 0.77364 0.78517 0.80209 0.80589 0.80930 Alpha virt. eigenvalues -- 0.82724 0.82993 0.85860 0.88523 0.88723 Alpha virt. eigenvalues -- 0.91331 0.91881 0.97020 0.99468 1.01556 Alpha virt. eigenvalues -- 1.05878 1.05890 1.08685 1.11828 1.14491 Alpha virt. eigenvalues -- 1.15146 1.15946 1.17360 1.21684 1.22157 Alpha virt. eigenvalues -- 1.27208 1.33421 1.38682 1.40665 1.42196 Alpha virt. eigenvalues -- 1.45022 1.46189 1.48098 1.50747 1.55382 Alpha virt. eigenvalues -- 1.73640 1.75032 1.80168 1.80462 1.82217 Alpha virt. eigenvalues -- 1.84156 1.86012 1.88416 1.90956 1.94967 Alpha virt. eigenvalues -- 1.95242 2.00715 2.02305 2.06464 2.11756 Alpha virt. eigenvalues -- 2.12118 2.12133 2.12626 2.14134 2.23717 Alpha virt. eigenvalues -- 2.27179 2.27612 2.29760 2.51448 2.55797 Alpha virt. eigenvalues -- 2.62128 2.63612 2.68754 2.70846 2.71103 Alpha virt. eigenvalues -- 2.73078 2.76434 2.81260 2.99825 3.35615 Alpha virt. eigenvalues -- 3.70901 3.77786 3.97366 4.06284 4.08843 Alpha virt. eigenvalues -- 4.11733 4.29954 4.32032 4.63664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.435435 0.482832 -0.027870 -0.038829 -0.027873 0.482872 2 C 0.482832 4.956493 0.501193 -0.030092 -0.034103 -0.047095 3 C -0.027870 0.501193 4.878870 0.544108 -0.031505 -0.034105 4 C -0.038829 -0.030092 0.544108 4.842014 0.544108 -0.030092 5 C -0.027873 -0.034103 -0.031505 0.544108 4.878881 0.501181 6 C 0.482872 -0.047095 -0.034105 -0.030092 0.501181 4.956469 7 H -0.044137 0.359823 -0.035866 0.004067 0.000333 0.004607 8 H 0.004926 -0.042631 0.363939 -0.041497 0.004367 0.000680 9 H 0.000504 0.004847 -0.041959 0.361810 -0.041959 0.004847 10 H 0.004926 0.000680 0.004367 -0.041498 0.363940 -0.042631 11 H -0.044130 0.004608 0.000333 0.004067 -0.035867 0.359821 12 S 0.112638 -0.025461 0.002641 -0.000399 0.002642 -0.025461 13 H -0.082024 -0.001577 -0.000229 0.000006 -0.000229 -0.001575 14 O -0.048139 0.001690 -0.000045 -0.000006 0.000599 0.003017 15 O -0.048142 0.003018 0.000599 -0.000006 -0.000045 0.001689 7 8 9 10 11 12 1 C -0.044137 0.004926 0.000504 0.004926 -0.044130 0.112638 2 C 0.359823 -0.042631 0.004847 0.000680 0.004608 -0.025461 3 C -0.035866 0.363939 -0.041959 0.004367 0.000333 0.002641 4 C 0.004067 -0.041497 0.361810 -0.041498 0.004067 -0.000399 5 C 0.000333 0.004367 -0.041959 0.363940 -0.035867 0.002642 6 C 0.004607 0.000680 0.004847 -0.042631 0.359821 -0.025461 7 H 0.526944 -0.004953 -0.000146 0.000014 -0.000150 -0.003008 8 H -0.004953 0.570418 -0.005381 -0.000167 0.000014 -0.000075 9 H -0.000146 -0.005381 0.574080 -0.005381 -0.000146 0.000011 10 H 0.000014 -0.000167 -0.005381 0.570416 -0.004952 -0.000076 11 H -0.000150 0.000014 -0.000146 -0.004952 0.526930 -0.003013 12 S -0.003008 -0.000075 0.000011 -0.000076 -0.003013 13.959382 13 H 0.000312 0.000004 0.000000 0.000004 0.000312 0.236636 14 O 0.000066 0.000000 0.000000 0.000003 0.008979 0.396502 15 O 0.008975 0.000003 0.000000 0.000000 0.000066 0.396503 13 14 15 1 C -0.082024 -0.048139 -0.048142 2 C -0.001577 0.001690 0.003018 3 C -0.000229 -0.000045 0.000599 4 C 0.000006 -0.000006 -0.000006 5 C -0.000229 0.000599 -0.000045 6 C -0.001575 0.003017 0.001689 7 H 0.000312 0.000066 0.008975 8 H 0.000004 0.000000 0.000003 9 H 0.000000 0.000000 0.000000 10 H 0.000004 0.000003 0.000000 11 H 0.000312 0.008979 0.000066 12 S 0.236636 0.396502 0.396503 13 H 0.912793 -0.057434 -0.057436 14 O -0.057434 8.242794 -0.038694 15 O -0.057436 -0.038694 8.242798 Mulliken atomic charges: 1 1 C -0.162990 2 C -0.134225 3 C -0.124471 4 C -0.117760 5 C -0.124471 6 C -0.134225 7 H 0.183117 8 H 0.150354 9 H 0.148873 10 H 0.150355 11 H 0.183128 12 S 0.950538 13 H 0.050436 14 O -0.509332 15 O -0.509328 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.162990 2 C 0.048892 3 C 0.025883 4 C 0.031113 5 C 0.025885 6 C 0.048903 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 1.000974 13 H 0.000000 14 O -0.509332 15 O -0.509328 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.260973 2 C -0.036316 3 C -0.038457 4 C 0.040774 5 C -0.038450 6 C -0.036322 7 H 0.079599 8 H 0.024329 9 H 0.028908 10 H 0.024330 11 H 0.079614 12 S 1.890418 13 H -0.239046 14 O -0.759204 15 O -0.759204 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.260973 2 C 0.043283 3 C -0.014128 4 C 0.069682 5 C -0.014121 6 C 0.043293 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 1.651371 13 H 0.000000 14 O -0.759204 15 O -0.759204 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1395.3916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5304 Y= -0.0003 Z= 1.9737 Tot= 4.9417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4533 YY= -57.7214 ZZ= -59.0395 XY= 0.0007 XZ= -5.2429 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7152 YY= 1.0167 ZZ= -0.3015 XY= 0.0007 XZ= -5.2429 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.4535 YYY= -0.0003 ZZZ= 0.5951 XYY= 14.9131 XXY= -0.0014 XXZ= 7.2801 XZZ= -14.7926 YZZ= 0.0003 YYZ= 0.9822 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.1076 YYYY= -394.1993 ZZZZ= -78.6747 XXXY= 0.0028 XXXZ= -25.1286 YYYX= 0.0009 YYYZ= -0.0030 ZZZX= -1.1879 ZZZY= 0.0013 XXYY= -294.6225 XXZZ= -235.3552 YYZZ= -88.3260 XXYZ= -0.0068 YYXZ= -3.8785 ZZXY= -0.0003 N-N= 5.179814408207D+02 E-N=-2.872258408475D+03 KE= 7.757774690135D+02 Exact polarizability: 107.403 0.000 88.729 -3.449 -0.002 40.350 Approx polarizability: 159.940 0.000 165.261 -2.614 -0.003 63.525 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230383 -0.000000009 0.000281172 2 6 -0.000129069 0.000001088 0.000080636 3 6 0.000048703 -0.000038375 0.000210477 4 6 -0.000016528 0.000000007 0.000129219 5 6 0.000048751 0.000038614 0.000210684 6 6 -0.000129257 -0.000001500 0.000081656 7 1 0.000010430 0.000006423 -0.000223099 8 1 0.000004921 0.000030536 -0.000216360 9 1 -0.000010319 0.000000014 -0.000209759 10 1 0.000004920 -0.000030554 -0.000216337 11 1 0.000010675 -0.000006180 -0.000223191 12 16 -0.000249055 -0.000000198 -0.002200996 13 1 -0.000013580 0.000000305 0.000282638 14 8 0.000094482 -0.000386269 0.001006372 15 8 0.000094543 0.000386098 0.001006886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002200996 RMS 0.000417952 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 151 basis functions, 300 primitive gaussians, 151 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 517.9814408207 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 517.9814408207 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -780.804904749 A.U. after 10 cycles Convg = 0.1254D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 151 NOA= 37 NOB= 37 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 78.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10037 -19.14878 -19.14878 -10.23615 -10.22320 Alpha occ. eigenvalues -- -10.22319 -10.22023 -10.21776 -10.21770 -8.13117 Alpha occ. eigenvalues -- -6.09512 -6.09484 -6.09431 -1.10580 -1.00517 Alpha occ. eigenvalues -- -0.88452 -0.79002 -0.77392 -0.69760 -0.63340 Alpha occ. eigenvalues -- -0.61634 -0.55849 -0.51898 -0.48512 -0.48179 Alpha occ. eigenvalues -- -0.46578 -0.44952 -0.44516 -0.39386 -0.38948 Alpha occ. eigenvalues -- -0.37291 -0.33559 -0.32536 -0.31036 -0.29982 Alpha occ. eigenvalues -- -0.28375 -0.27791 Alpha virt. eigenvalues -- -0.04796 -0.02793 0.04609 0.07046 0.07607 Alpha virt. eigenvalues -- 0.08270 0.10734 0.12780 0.14032 0.15662 Alpha virt. eigenvalues -- 0.17050 0.18255 0.25949 0.27299 0.27872 Alpha virt. eigenvalues -- 0.28162 0.32072 0.34947 0.40829 0.41117 Alpha virt. eigenvalues -- 0.47085 0.50929 0.51274 0.53710 0.56245 Alpha virt. eigenvalues -- 0.56791 0.57085 0.57925 0.58391 0.59228 Alpha virt. eigenvalues -- 0.59758 0.60956 0.63809 0.63813 0.69443 Alpha virt. eigenvalues -- 0.77410 0.78443 0.80258 0.80587 0.80991 Alpha virt. eigenvalues -- 0.82699 0.83002 0.85856 0.88524 0.88718 Alpha virt. eigenvalues -- 0.91360 0.91872 0.96944 0.99578 1.01445 Alpha virt. eigenvalues -- 1.05861 1.05892 1.08758 1.11851 1.14512 Alpha virt. eigenvalues -- 1.15161 1.15907 1.17426 1.21748 1.22184 Alpha virt. eigenvalues -- 1.27250 1.33546 1.38729 1.40664 1.42261 Alpha virt. eigenvalues -- 1.45008 1.46193 1.48115 1.50721 1.55347 Alpha virt. eigenvalues -- 1.73660 1.75033 1.80127 1.80479 1.82199 Alpha virt. eigenvalues -- 1.84145 1.86016 1.88404 1.90945 1.94985 Alpha virt. eigenvalues -- 1.95267 2.00719 2.02278 2.06492 2.11766 Alpha virt. eigenvalues -- 2.12139 2.12154 2.12635 2.14143 2.23690 Alpha virt. eigenvalues -- 2.27197 2.27634 2.29777 2.51468 2.55815 Alpha virt. eigenvalues -- 2.62148 2.63627 2.68773 2.70840 2.71120 Alpha virt. eigenvalues -- 2.73093 2.76438 2.81228 2.99847 3.35636 Alpha virt. eigenvalues -- 3.70887 3.77766 3.97434 4.06295 4.08862 Alpha virt. eigenvalues -- 4.11765 4.29974 4.32056 4.63685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.435784 0.484008 -0.028115 -0.038973 -0.028118 0.484048 2 C 0.484008 4.954128 0.501817 -0.030050 -0.034320 -0.046362 3 C -0.028115 0.501817 4.878930 0.544070 -0.031340 -0.034322 4 C -0.038973 -0.030050 0.544070 4.842563 0.544071 -0.030049 5 C -0.028118 -0.034320 -0.031340 0.544071 4.878942 0.501805 6 C 0.484048 -0.046362 -0.034322 -0.030049 0.501805 4.954104 7 H -0.044006 0.359910 -0.035986 0.004074 0.000333 0.004625 8 H 0.004934 -0.042624 0.363830 -0.041681 0.004376 0.000677 9 H 0.000505 0.004852 -0.042093 0.361686 -0.042093 0.004852 10 H 0.004934 0.000677 0.004376 -0.041681 0.363830 -0.042625 11 H -0.044000 0.004625 0.000333 0.004073 -0.035987 0.359908 12 S 0.109665 -0.026089 0.002595 -0.000392 0.002596 -0.026089 13 H -0.081487 -0.001705 -0.000224 0.000004 -0.000224 -0.001702 14 O -0.047485 0.001680 -0.000044 -0.000006 0.000596 0.003147 15 O -0.047488 0.003147 0.000596 -0.000006 -0.000044 0.001679 7 8 9 10 11 12 1 C -0.044006 0.004934 0.000505 0.004934 -0.044000 0.109665 2 C 0.359910 -0.042624 0.004852 0.000677 0.004625 -0.026089 3 C -0.035986 0.363830 -0.042093 0.004376 0.000333 0.002595 4 C 0.004074 -0.041681 0.361686 -0.041681 0.004073 -0.000392 5 C 0.000333 0.004376 -0.042093 0.363830 -0.035987 0.002596 6 C 0.004625 0.000677 0.004852 -0.042625 0.359908 -0.026089 7 H 0.526935 -0.004961 -0.000146 0.000014 -0.000149 -0.003114 8 H -0.004961 0.571563 -0.005402 -0.000168 0.000014 -0.000072 9 H -0.000146 -0.005402 0.575771 -0.005402 -0.000146 0.000011 10 H 0.000014 -0.000168 -0.005402 0.571564 -0.004961 -0.000072 11 H -0.000149 0.000014 -0.000146 -0.004961 0.526922 -0.003118 12 S -0.003114 -0.000072 0.000011 -0.000072 -0.003118 13.955905 13 H 0.000272 0.000004 0.000000 0.000004 0.000272 0.252168 14 O 0.000067 0.000000 0.000000 0.000003 0.009041 0.394968 15 O 0.009037 0.000003 0.000000 0.000000 0.000067 0.394968 13 14 15 1 C -0.081487 -0.047485 -0.047488 2 C -0.001705 0.001680 0.003147 3 C -0.000224 -0.000044 0.000596 4 C 0.000004 -0.000006 -0.000006 5 C -0.000224 0.000596 -0.000044 6 C -0.001702 0.003147 0.001679 7 H 0.000272 0.000067 0.009037 8 H 0.000004 0.000000 0.000003 9 H 0.000000 0.000000 0.000000 10 H 0.000004 0.000003 0.000000 11 H 0.000272 0.009041 0.000067 12 S 0.252168 0.394968 0.394968 13 H 0.876254 -0.057019 -0.057021 14 O -0.057019 8.248782 -0.038153 15 O -0.057021 -0.038153 8.248792 Mulliken atomic charges: 1 1 C -0.164207 2 C -0.133693 3 C -0.124424 4 C -0.117702 5 C -0.124424 6 C -0.133694 7 H 0.183096 8 H 0.149507 9 H 0.147606 10 H 0.149506 11 H 0.183105 12 S 0.946072 13 H 0.070404 14 O -0.515576 15 O -0.515576 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.164207 2 C 0.049404 3 C 0.025083 4 C 0.029903 5 C 0.025082 6 C 0.049412 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 1.016476 13 H 0.000000 14 O -0.515576 15 O -0.515576 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.261826 2 C -0.035836 3 C -0.038280 4 C 0.040358 5 C -0.038274 6 C -0.035843 7 H 0.079651 8 H 0.023617 9 H 0.027859 10 H 0.023616 11 H 0.079666 12 S 1.885564 13 H -0.214954 14 O -0.767655 15 O -0.767662 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.261826 2 C 0.043815 3 C -0.014663 4 C 0.068217 5 C -0.014658 6 C 0.043823 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 1.670610 13 H 0.000000 14 O -0.767655 15 O -0.767662 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1395.4152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4978 Y= -0.0003 Z= 2.3601 Tot= 5.0793 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5607 YY= -57.8085 ZZ= -58.8768 XY= 0.0006 XZ= -5.3349 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8120 YY= 0.9401 ZZ= -0.1281 XY= 0.0006 XZ= -5.3349 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.1364 YYY= -0.0004 ZZZ= 1.4360 XYY= 15.0094 XXY= -0.0015 XXZ= 8.8658 XZZ= -15.1343 YZZ= 0.0003 YYZ= 1.4837 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1235.6676 YYYY= -394.5809 ZZZZ= -77.6998 XXXY= 0.0023 XXXZ= -24.9839 YYYX= 0.0006 YYYZ= -0.0030 ZZZX= -1.9996 ZZZY= 0.0012 XXYY= -295.2360 XXZZ= -234.8738 YYZZ= -88.3470 XXYZ= -0.0070 YYXZ= -3.7953 ZZXY= -0.0003 N-N= 5.179814408207D+02 E-N=-2.872294785060D+03 KE= 7.757806028750D+02 Exact polarizability: 107.332 0.000 88.706 -3.357 -0.002 40.101 Approx polarizability: 159.821 0.000 165.046 -2.586 -0.003 62.998 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268364 -0.000000042 -0.000380868 2 6 -0.000087651 0.000037011 -0.000148866 3 6 0.000045040 -0.000018265 -0.000171851 4 6 -0.000059488 -0.000000030 -0.000150139 5 6 0.000045004 0.000018430 -0.000171632 6 6 -0.000087795 -0.000037454 -0.000147829 7 1 0.000022665 0.000021309 0.000216908 8 1 0.000028292 0.000013354 0.000225300 9 1 0.000029564 0.000000025 0.000210284 10 1 0.000028323 -0.000013290 0.000225317 11 1 0.000022879 -0.000021015 0.000216833 12 16 -0.000052267 0.000000042 0.003256001 13 1 0.000009718 0.000000442 -0.000931357 14 8 -0.000106302 0.000259230 -0.001124153 15 8 -0.000106347 -0.000259745 -0.001123947 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256001 RMS 0.000572901 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 2.2645227364D-04 Isotropic polarizability= 78.77 Bohr**3. 1 2 3 1 0.107372D+03 2 0.283259D-03 0.887183D+02 3 -0.340269D+01 -0.230887D-02 0.402245D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.9196985187D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 2.5047767324D-03 Max difference in off-diagonal hyperpolarizabilities= 2.2993205517D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.713983D+01 K= 2 block: 1 2 1 -0.285120D-03 2 0.557032D+02 -0.400358D-02 K= 3 block: 1 2 3 1 0.189134D+02 2 0.101988D-02 0.598638D+01 3 -0.243297D+02 -0.519558D-02 0.658381D+02 Full mass-weighted force constant matrix: Low frequencies --- -8.4386 -1.0020 -0.0031 -0.0021 0.0032 6.9082 Low frequencies --- 49.4758 144.6119 183.9441 Diagonal vibrational polarizability: 20.4930043 21.8949968 9.8078922 Diagonal vibrational hyperpolarizability: 74.0828078 0.1048789 20.0320680 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 49.1822 144.6119 183.9414 Red. masses -- 5.9643 4.8671 7.1564 Frc consts -- 0.0085 0.0600 0.1427 IR Inten -- 1.6299 4.4630 0.6636 Raman Activ -- 3.3331 7.4408 0.5401 Depolar (P) -- 0.7500 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 0.00 0.31 0.00 -0.22 0.00 2 6 0.03 -0.02 0.19 -0.02 0.00 0.22 0.14 -0.13 -0.01 3 6 0.03 0.00 0.20 -0.03 0.00 -0.06 0.15 0.07 -0.02 4 6 0.00 0.01 0.00 -0.04 0.00 -0.26 0.00 0.16 0.00 5 6 -0.03 0.00 -0.20 -0.03 0.00 -0.06 -0.15 0.07 0.02 6 6 -0.03 -0.02 -0.19 -0.02 0.00 0.22 -0.14 -0.13 0.01 7 1 0.06 -0.04 0.32 -0.02 0.00 0.29 0.27 -0.22 -0.01 8 1 0.05 0.01 0.36 -0.04 0.00 -0.18 0.28 0.14 -0.04 9 1 0.00 0.03 0.00 -0.06 0.00 -0.55 0.00 0.29 0.00 10 1 -0.05 0.01 -0.36 -0.04 0.00 -0.18 -0.28 0.14 0.04 11 1 -0.06 -0.04 -0.32 -0.02 0.00 0.29 -0.27 -0.22 0.01 12 16 0.00 -0.05 0.00 -0.03 0.00 0.00 0.00 -0.02 0.00 13 1 0.00 -0.38 0.00 -0.35 0.00 -0.04 0.00 0.06 0.00 14 8 0.01 0.08 0.31 0.10 0.00 -0.13 0.34 0.09 -0.06 15 8 -0.01 0.08 -0.31 0.10 0.00 -0.13 -0.34 0.09 0.06 4 5 6 A A A Frequencies -- 306.1523 386.0069 414.7972 Red. masses -- 8.5994 7.0332 2.9625 Frc consts -- 0.4749 0.6174 0.3003 IR Inten -- 2.0641 0.6447 0.0004 Raman Activ -- 6.2270 2.8824 0.0527 Depolar (P) -- 0.3131 0.7500 0.7500 Depolar (U) -- 0.4769 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.03 0.00 0.24 0.00 0.00 0.00 0.00 2 6 0.20 0.04 0.11 -0.12 0.23 0.01 0.01 0.00 0.21 3 6 0.22 0.03 0.02 -0.14 0.04 0.01 -0.01 0.00 -0.21 4 6 0.27 0.00 -0.13 0.00 -0.06 0.00 0.00 0.00 0.00 5 6 0.22 -0.03 0.02 0.14 0.04 -0.01 0.01 0.00 0.21 6 6 0.20 -0.04 0.11 0.12 0.23 -0.01 -0.01 0.00 -0.21 7 1 0.28 -0.01 0.18 -0.23 0.30 0.02 0.03 -0.01 0.46 8 1 0.18 0.01 0.03 -0.27 -0.04 0.01 -0.03 0.00 -0.44 9 1 0.26 0.00 -0.29 0.00 -0.19 0.00 0.00 0.00 0.00 10 1 0.18 -0.01 0.03 0.27 -0.04 -0.01 0.03 0.00 0.44 11 1 0.28 0.01 0.18 0.23 0.30 -0.01 -0.03 -0.01 -0.46 12 16 -0.16 0.00 -0.04 0.00 -0.18 0.00 0.00 0.00 0.00 13 1 -0.02 0.00 -0.03 0.00 -0.33 0.00 0.00 -0.01 0.00 14 8 -0.33 -0.06 -0.02 0.27 -0.09 0.01 -0.01 0.00 0.01 15 8 -0.33 0.06 -0.02 -0.27 -0.09 -0.01 0.01 0.00 -0.01 7 8 9 A A A Frequencies -- 417.8156 492.4723 584.4525 Red. masses -- 3.9548 10.8684 6.1700 Frc consts -- 0.4068 1.5530 1.2417 IR Inten -- 12.4426 46.4054 67.1478 Raman Activ -- 1.6233 3.1569 1.3027 Depolar (P) -- 0.2996 0.4898 0.7167 Depolar (U) -- 0.4611 0.6575 0.8350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.26 -0.11 0.00 -0.07 0.12 0.00 0.27 2 6 0.03 0.02 -0.12 0.04 0.07 -0.01 0.00 -0.06 0.08 3 6 0.04 0.02 -0.13 0.07 0.06 0.02 -0.02 -0.05 -0.12 4 6 0.09 0.00 0.22 0.15 0.00 -0.05 -0.09 0.00 0.17 5 6 0.04 -0.02 -0.13 0.07 -0.06 0.02 -0.02 0.05 -0.12 6 6 0.03 -0.02 -0.12 0.04 -0.07 -0.01 0.00 0.06 0.08 7 1 0.05 0.01 -0.32 0.14 0.01 0.05 -0.09 -0.01 -0.18 8 1 0.01 0.01 -0.30 0.00 0.01 0.10 0.02 -0.01 -0.48 9 1 0.10 0.00 0.47 0.15 0.00 -0.06 -0.09 0.00 0.15 10 1 0.01 -0.01 -0.30 0.00 -0.01 0.10 0.02 0.01 -0.48 11 1 0.05 -0.01 -0.32 0.14 -0.01 0.05 -0.09 0.01 -0.18 12 16 -0.10 0.00 0.10 -0.28 0.00 -0.14 0.11 0.00 -0.23 13 1 -0.39 0.00 0.06 -0.55 0.00 -0.19 0.23 0.00 -0.22 14 8 0.02 -0.02 -0.07 0.19 0.36 0.18 -0.11 0.08 0.14 15 8 0.02 0.02 -0.07 0.19 -0.36 0.18 -0.11 -0.08 0.14 10 11 12 A A A Frequencies -- 626.9706 698.3310 717.3343 Red. masses -- 6.4317 2.9227 3.7923 Frc consts -- 1.4896 0.8398 1.1497 IR Inten -- 0.0166 15.5109 28.0881 Raman Activ -- 4.7322 1.0458 8.2513 Depolar (P) -- 0.7500 0.2631 0.0905 Depolar (U) -- 0.8571 0.4167 0.1661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.09 0.00 0.16 -0.19 0.00 0.08 2 6 0.24 0.22 -0.01 0.01 -0.06 -0.14 -0.06 0.16 -0.01 3 6 0.25 -0.24 -0.01 0.03 -0.06 0.18 -0.05 0.18 0.07 4 6 0.00 -0.15 0.00 -0.08 0.00 -0.13 0.20 0.00 -0.02 5 6 -0.25 -0.24 0.01 0.03 0.06 0.18 -0.05 -0.18 0.07 6 6 -0.24 0.22 0.01 0.01 0.06 -0.14 -0.06 -0.16 -0.01 7 1 0.10 0.30 -0.02 -0.07 -0.01 -0.49 0.08 0.08 -0.33 8 1 0.10 -0.33 -0.01 0.09 -0.02 0.01 -0.29 0.06 -0.23 9 1 0.00 0.27 0.00 -0.10 0.00 -0.55 0.18 0.00 -0.39 10 1 -0.10 -0.33 0.01 0.09 0.02 0.01 -0.29 -0.06 -0.23 11 1 -0.10 0.30 0.02 -0.07 0.01 -0.49 0.08 -0.08 -0.33 12 16 0.00 0.01 0.00 -0.02 0.00 0.00 0.08 0.00 -0.04 13 1 0.00 0.01 0.00 -0.10 0.00 -0.02 0.24 0.00 -0.02 14 8 0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 -0.03 0.02 15 8 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.01 0.03 0.02 13 14 15 A A A Frequencies -- 769.6272 864.5533 946.9776 Red. masses -- 1.5552 1.2412 1.3145 Frc consts -- 0.5428 0.5466 0.6945 IR Inten -- 27.3027 0.2265 2.3226 Raman Activ -- 2.3135 3.6893 1.6254 Depolar (P) -- 0.5448 0.7500 0.7481 Depolar (U) -- 0.7053 0.8571 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.04 2 6 0.01 -0.02 0.07 0.00 0.00 -0.07 0.00 0.00 -0.09 3 6 0.01 -0.03 0.02 0.00 0.00 -0.07 0.00 0.01 0.01 4 6 -0.02 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.10 5 6 0.01 0.03 0.02 0.00 0.00 0.07 0.00 -0.01 0.01 6 6 0.01 0.02 0.07 0.00 0.00 0.07 0.00 0.00 -0.09 7 1 -0.02 0.00 -0.22 0.04 -0.02 0.49 0.05 -0.03 0.56 8 1 0.01 0.00 -0.56 0.02 -0.01 0.50 0.00 0.01 -0.08 9 1 -0.05 0.00 -0.48 0.00 0.00 0.00 -0.03 0.00 -0.57 10 1 0.01 0.00 -0.56 -0.02 -0.01 -0.50 0.00 -0.01 -0.08 11 1 -0.02 0.00 -0.22 -0.04 -0.02 -0.49 0.05 0.03 0.56 12 16 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 0.03 0.00 0.04 0.00 0.01 0.00 -0.08 0.00 -0.02 14 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 15 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 984.2507 1012.3938 1013.9247 Red. masses -- 1.3555 1.4619 3.8775 Frc consts -- 0.7737 0.8828 2.3486 IR Inten -- 0.0965 0.1562 7.8491 Raman Activ -- 0.1081 3.5468 22.0428 Depolar (P) -- 0.7500 0.0919 0.1176 Depolar (U) -- 0.8571 0.1684 0.2105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 -0.02 2 6 0.00 0.00 -0.09 0.04 0.06 -0.04 -0.14 -0.24 -0.01 3 6 0.00 0.00 0.09 0.01 -0.01 0.08 -0.03 0.06 0.06 4 6 0.00 0.00 0.00 -0.08 0.00 -0.09 0.27 0.00 -0.08 5 6 0.00 0.00 -0.09 0.01 0.01 0.08 -0.03 -0.06 0.06 6 6 0.00 0.00 0.09 0.04 -0.06 -0.04 -0.14 0.24 -0.01 7 1 0.05 -0.02 0.49 0.08 0.04 0.25 -0.14 -0.25 0.18 8 1 -0.03 0.00 -0.49 -0.01 0.00 -0.48 -0.04 0.05 -0.33 9 1 0.00 -0.01 0.00 -0.05 0.00 0.59 0.31 0.00 0.39 10 1 0.03 0.00 0.49 -0.01 0.00 -0.48 -0.04 -0.05 -0.33 11 1 -0.05 -0.02 -0.49 0.08 -0.04 0.26 -0.14 0.25 0.18 12 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.19 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 15 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 19 20 21 A A A Frequencies -- 1048.5594 1056.9825 1092.1691 Red. masses -- 2.7469 1.4329 2.6894 Frc consts -- 1.7794 0.9432 1.8901 IR Inten -- 3.4490 43.4203 26.1131 Raman Activ -- 16.6228 20.7379 3.2397 Depolar (P) -- 0.2875 0.7071 0.5245 Depolar (U) -- 0.4467 0.8285 0.6881 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.01 -0.01 0.00 0.04 0.25 0.00 -0.05 2 6 0.05 -0.04 0.00 -0.02 0.01 -0.01 0.01 0.10 0.00 3 6 -0.05 0.21 0.00 0.01 -0.07 0.00 -0.06 0.02 0.01 4 6 -0.14 0.00 0.01 0.05 0.00 0.00 0.03 0.00 0.00 5 6 -0.05 -0.21 0.00 0.01 0.07 0.00 -0.06 -0.02 0.01 6 6 0.05 0.04 0.00 -0.02 -0.01 -0.01 0.01 -0.10 0.00 7 1 0.27 -0.17 -0.02 -0.10 0.06 0.09 -0.32 0.31 0.03 8 1 0.21 0.38 0.00 -0.09 -0.13 -0.02 -0.31 -0.12 -0.01 9 1 -0.15 0.00 0.01 0.06 0.00 0.01 0.03 0.00 0.00 10 1 0.21 -0.38 0.00 -0.09 0.13 -0.02 -0.31 0.12 -0.01 11 1 0.27 0.17 -0.02 -0.10 -0.06 0.09 -0.32 -0.31 0.03 12 16 -0.01 0.00 0.03 -0.02 0.00 0.03 0.05 0.00 0.05 13 1 0.48 0.00 0.11 0.92 0.00 0.17 -0.49 0.00 -0.02 14 8 -0.02 0.07 -0.04 -0.01 0.07 -0.05 -0.06 0.10 -0.04 15 8 -0.02 -0.07 -0.04 -0.01 -0.07 -0.05 -0.06 -0.10 -0.04 22 23 24 A A A Frequencies -- 1108.5644 1142.6588 1147.7222 Red. masses -- 1.5379 1.1181 5.0758 Frc consts -- 1.1136 0.8602 3.9394 IR Inten -- 5.8964 0.5585 261.0741 Raman Activ -- 1.0437 12.8961 30.7369 Depolar (P) -- 0.7500 0.7500 0.1004 Depolar (U) -- 0.8571 0.8571 0.1825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.30 0.00 -0.01 2 6 0.10 0.04 0.00 -0.02 0.01 0.00 0.01 -0.03 0.00 3 6 -0.06 0.06 0.00 0.01 0.00 0.00 0.07 -0.06 0.00 4 6 0.00 -0.08 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 5 6 0.06 0.06 0.00 -0.01 0.00 0.00 0.07 0.06 0.00 6 6 -0.10 0.04 0.00 0.02 0.01 0.00 0.01 0.03 0.00 7 1 0.45 -0.15 -0.06 -0.11 0.06 0.01 0.33 -0.23 -0.06 8 1 -0.28 -0.06 0.02 0.04 0.01 -0.01 0.20 0.01 0.00 9 1 0.00 -0.52 0.00 0.00 0.06 0.00 -0.04 0.00 -0.01 10 1 0.28 -0.06 -0.02 -0.04 0.01 0.01 0.20 -0.01 0.00 11 1 -0.45 -0.15 0.06 0.11 0.06 -0.01 0.33 0.23 -0.06 12 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.17 0.00 0.09 13 1 0.00 0.23 0.00 0.00 0.98 0.00 -0.57 0.00 -0.03 14 8 0.00 0.00 0.01 0.01 -0.03 0.04 -0.11 0.20 -0.08 15 8 0.00 0.00 -0.01 -0.01 -0.03 -0.04 -0.11 -0.20 -0.08 25 26 27 A A A Frequencies -- 1196.8066 1210.0231 1336.5800 Red. masses -- 1.1083 1.1589 13.5113 Frc consts -- 0.9353 0.9998 14.2212 IR Inten -- 0.0422 1.0129 171.3313 Raman Activ -- 5.2123 6.3251 4.1828 Depolar (P) -- 0.7500 0.7410 0.7500 Depolar (U) -- 0.8571 0.8512 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.14 0.00 2 6 0.00 -0.01 0.00 -0.05 0.03 0.00 0.14 -0.08 -0.01 3 6 -0.04 -0.03 0.00 0.05 0.02 0.00 -0.09 -0.04 0.00 4 6 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.11 0.00 5 6 0.04 -0.03 0.00 0.05 -0.02 0.00 0.09 -0.04 0.00 6 6 0.00 -0.01 0.00 -0.05 -0.03 0.00 -0.14 -0.08 0.01 7 1 0.14 -0.09 -0.01 -0.41 0.24 0.05 -0.03 0.03 0.02 8 1 -0.41 -0.24 0.02 0.45 0.25 -0.03 -0.01 0.00 0.01 9 1 0.00 0.69 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 10 1 0.41 -0.24 -0.02 0.45 -0.25 -0.03 0.01 0.00 -0.01 11 1 -0.14 -0.09 0.01 -0.41 -0.24 0.05 0.03 0.03 -0.02 12 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.42 0.00 13 1 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.50 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.40 0.14 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.40 -0.14 28 29 30 A A A Frequencies -- 1342.6576 1366.1539 1493.1882 Red. masses -- 1.4737 4.6663 2.1717 Frc consts -- 1.5653 5.1313 2.8528 IR Inten -- 4.3623 2.9066 19.8066 Raman Activ -- 0.2201 0.0503 0.5716 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.00 0.00 0.16 0.00 0.00 0.16 0.00 2 6 -0.03 -0.02 0.00 0.23 -0.11 -0.02 -0.08 -0.07 0.00 3 6 -0.04 -0.05 0.00 -0.18 -0.10 0.01 0.14 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.14 0.00 5 6 0.04 -0.05 0.00 0.18 -0.10 -0.01 -0.14 -0.01 0.01 6 6 0.03 -0.02 0.00 -0.23 -0.11 0.02 0.08 -0.07 0.00 7 1 0.44 -0.30 -0.04 -0.42 0.28 0.05 0.08 -0.18 -0.01 8 1 0.37 0.18 -0.01 0.03 0.02 0.00 -0.31 -0.29 0.01 9 1 0.00 0.19 0.00 0.00 -0.37 0.00 0.00 -0.67 0.00 10 1 -0.37 0.18 0.01 -0.03 0.02 0.00 0.31 -0.29 -0.01 11 1 -0.44 -0.30 0.04 0.42 0.28 -0.05 -0.08 -0.18 0.01 12 16 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 13 1 0.00 0.10 0.00 0.00 0.15 0.00 0.00 0.06 0.00 14 8 0.00 0.00 0.00 -0.02 0.07 -0.02 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.02 0.07 0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1526.2952 1644.8862 1645.2030 Red. masses -- 2.0498 5.3307 5.7276 Frc consts -- 2.8135 8.4978 9.1340 IR Inten -- 3.1561 2.1403 0.0977 Raman Activ -- 1.0600 19.8088 6.8434 Depolar (P) -- 0.2040 0.7022 0.7500 Depolar (U) -- 0.3389 0.8251 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 -0.01 0.15 0.00 -0.01 0.00 -0.31 0.00 2 6 -0.09 0.10 0.01 -0.28 0.07 0.02 -0.11 0.20 0.01 3 6 -0.08 -0.10 0.00 0.29 0.08 -0.01 -0.07 -0.21 0.00 4 6 0.09 0.00 0.00 -0.15 0.00 0.01 0.00 0.37 0.00 5 6 -0.08 0.10 0.00 0.29 -0.08 -0.01 0.07 -0.21 0.00 6 6 -0.09 -0.10 0.01 -0.28 -0.07 0.02 0.11 0.20 -0.01 7 1 0.43 -0.19 -0.04 0.26 -0.26 -0.02 0.30 -0.03 -0.02 8 1 0.43 0.18 -0.02 -0.29 -0.26 0.01 0.24 -0.05 -0.01 9 1 0.11 0.00 -0.01 -0.18 0.00 0.01 0.00 -0.51 0.00 10 1 0.43 -0.18 -0.02 -0.29 0.26 0.01 -0.24 -0.05 0.01 11 1 0.43 0.19 -0.04 0.26 0.26 -0.02 -0.30 -0.03 0.02 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.03 0.00 0.00 -0.03 0.00 0.01 0.00 -0.06 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 2472.2100 3193.7419 3205.2382 Red. masses -- 1.0402 1.0861 1.0897 Frc consts -- 3.7456 6.5273 6.5958 IR Inten -- 132.3989 0.5841 12.3991 Raman Activ -- 220.5892 52.5127 107.8265 Depolar (P) -- 0.2338 0.7385 0.7500 Depolar (U) -- 0.3790 0.8496 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.00 4 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.03 0.00 -0.03 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 7 1 0.00 0.00 0.00 -0.06 -0.10 0.00 -0.10 -0.18 0.00 8 1 0.00 0.00 0.00 -0.24 0.41 0.02 -0.34 0.58 0.02 9 1 0.00 0.00 0.00 0.71 0.00 -0.04 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.24 -0.41 0.02 0.34 0.58 -0.02 11 1 0.00 0.00 0.00 -0.06 0.10 0.00 0.10 -0.18 0.00 12 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.15 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3214.4858 3227.6495 3228.8698 Red. masses -- 1.0941 1.0928 1.0951 Frc consts -- 6.6610 6.7077 6.7267 IR Inten -- 12.5625 1.5036 6.3172 Raman Activ -- 121.9373 3.5329 213.1799 Depolar (P) -- 0.1727 0.7492 0.1320 Depolar (U) -- 0.2945 0.8566 0.2333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 0.00 -0.03 -0.05 0.00 -0.03 -0.05 0.00 3 6 -0.02 0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 4 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 6 -0.02 -0.04 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 6 6 -0.01 0.02 0.00 0.03 -0.05 0.00 -0.03 0.05 0.00 7 1 0.14 0.24 0.00 0.35 0.58 -0.01 0.33 0.55 -0.01 8 1 0.22 -0.38 -0.01 -0.10 0.17 0.01 -0.14 0.23 0.01 9 1 0.67 0.00 -0.04 0.00 0.00 0.00 -0.16 0.00 0.01 10 1 0.22 0.38 -0.01 0.10 0.17 -0.01 -0.14 -0.23 0.01 11 1 0.14 -0.24 0.00 -0.34 0.58 0.01 0.33 -0.55 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Molecular mass: 142.00885 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 533.553641821.993092307.33230 X 0.99997 0.00000 -0.00730 Y 0.00000 1.00000 -0.00001 Z 0.00730 0.00001 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16233 0.04754 0.03754 Rotational constants (GHZ): 3.38249 0.99053 0.78218 Zero-point vibrational energy 290180.8 (Joules/Mol) 69.35487 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.76 208.06 264.65 440.48 555.38 (Kelvin) 596.80 601.14 708.56 840.90 902.07 1004.74 1032.08 1107.32 1243.90 1362.49 1416.12 1456.61 1458.81 1508.64 1520.76 1571.39 1594.98 1644.03 1651.31 1721.94 1740.95 1923.04 1931.78 1965.59 2148.36 2196.00 2366.62 2367.08 3556.95 4595.08 4611.62 4624.92 4643.86 4645.62 Zero-point correction= 0.110524 (Hartree/Particle) Thermal correction to Energy= 0.118050 Thermal correction to Enthalpy= 0.118994 Thermal correction to Gibbs Free Energy= 0.077395 Sum of electronic and zero-point Energies= -780.692698 Sum of electronic and thermal Energies= -780.685172 Sum of electronic and thermal Enthalpies= -780.684228 Sum of electronic and thermal Free Energies= -780.725827 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.077 28.202 87.552 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.763 Rotational 0.889 2.981 29.196 Vibrational 72.300 22.240 17.593 Vibration 1 0.595 1.978 4.850 Vibration 2 0.616 1.908 2.742 Vibration 3 0.631 1.862 2.288 Vibration 4 0.697 1.662 1.383 Vibration 5 0.755 1.500 1.016 Vibration 6 0.778 1.438 0.910 Vibration 7 0.781 1.432 0.899 Vibration 8 0.848 1.267 0.677 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.251656D-35 -35.599192 -81.970169 Total V=0 0.173072D+16 15.238226 35.087312 Vib (Bot) 0.705693D-49 -49.151384 -113.175244 Vib (Bot) 1 0.420354D+01 0.623615 1.435926 Vib (Bot) 2 0.140430D+01 0.147461 0.339541 Vib (Bot) 3 0.109043D+01 0.037597 0.086571 Vib (Bot) 4 0.619016D+00 -0.208298 -0.479624 Vib (Bot) 5 0.466423D+00 -0.331220 -0.762662 Vib (Bot) 6 0.424991D+00 -0.371620 -0.855687 Vib (Bot) 7 0.420956D+00 -0.375763 -0.865226 Vib (Bot) 8 0.335954D+00 -0.473721 -1.090782 Vib (Bot) 9 0.259563D+00 -0.585758 -1.348757 Vib (V=0) 0.485326D+02 1.686034 3.882236 Vib (V=0) 1 0.473317D+01 0.675152 1.554595 Vib (V=0) 2 0.199066D+01 0.298997 0.688466 Vib (V=0) 3 0.169960D+01 0.230346 0.530391 Vib (V=0) 4 0.129573D+01 0.112513 0.259072 Vib (V=0) 5 0.118378D+01 0.073270 0.168710 Vib (V=0) 6 0.115621D+01 0.063038 0.145151 Vib (V=0) 7 0.115361D+01 0.062058 0.142895 Vib (V=0) 8 0.110238D+01 0.042332 0.097474 Vib (V=0) 9 0.106336D+01 0.026680 0.061432 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.665163D+08 7.822928 18.012958 Rotational 0.536122D+06 5.729264 13.192118 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126318 0.000218477 -0.000033650 2 6 -0.000069133 -0.000082463 -0.000041316 3 6 0.000046784 0.000025657 0.000022952 4 6 -0.000018512 -0.000032609 -0.000012076 5 6 -0.000002162 0.000053806 0.000022249 6 6 -0.000035117 -0.000102291 -0.000039658 7 1 -0.000003988 0.000021954 -0.000002290 8 1 -0.000011712 0.000025137 0.000005349 9 1 0.000004338 0.000007620 0.000001151 10 1 0.000027441 0.000002634 0.000006104 11 1 0.000020919 0.000007896 -0.000001894 12 16 -0.000099667 -0.000156387 0.000525900 13 1 0.000015004 0.000015561 -0.000346498 14 8 0.000055813 -0.000034741 -0.000052294 15 8 -0.000056327 0.000029748 -0.000054029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525900 RMS 0.000110343 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000126( 1) 0.000218( 16) -0.000034( 31) 2 C -0.000069( 2) -0.000082( 17) -0.000041( 32) 3 C 0.000047( 3) 0.000026( 18) 0.000023( 33) 4 C -0.000019( 4) -0.000033( 19) -0.000012( 34) 5 C -0.000002( 5) 0.000054( 20) 0.000022( 35) 6 C -0.000035( 6) -0.000102( 21) -0.000040( 36) 7 H -0.000004( 7) 0.000022( 22) -0.000002( 37) 8 H -0.000012( 8) 0.000025( 23) 0.000005( 38) 9 H 0.000004( 9) 0.000008( 24) 0.000001( 39) 10 H 0.000027( 10) 0.000003( 25) 0.000006( 40) 11 H 0.000021( 11) 0.000008( 26) -0.000002( 41) 12 S -0.000100( 12) -0.000156( 27) 0.000526( 42) 13 H 0.000015( 13) 0.000016( 28) -0.000346( 43) 14 O 0.000056( 14) -0.000035( 29) -0.000052( 44) 15 O -0.000056( 15) 0.000030( 30) -0.000054( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000525900 RMS 0.000110343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00064 0.00390 0.00960 0.01501 0.01858 Eigenvalues --- 0.03077 0.03311 0.03996 0.04849 0.05362 Eigenvalues --- 0.05384 0.06085 0.07362 0.08142 0.08875 Eigenvalues --- 0.10061 0.11203 0.13029 0.13510 0.18470 Eigenvalues --- 0.19014 0.19296 0.22927 0.23200 0.27788 Eigenvalues --- 0.33812 0.41289 0.52606 0.61810 0.69140 Eigenvalues --- 0.82995 0.84848 0.99635 1.00623 1.08331 Eigenvalues --- 1.12757 1.26887 1.29166 1.55056 Angle between quadratic step and forces= 57.95 degrees. Linear search not attempted -- first point. TrRot= -0.000005 -0.000044 0.000092 0.000002 0.000027 0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.09799 0.00013 0.00000 0.00023 0.00023 0.09822 Y1 0.17577 0.00022 0.00000 0.00043 0.00039 0.17616 Z1 0.16719 -0.00003 0.00000 -0.00003 0.00006 0.16725 X2 2.73596 -0.00007 0.00000 0.00009 0.00009 2.73605 Y2 0.13850 -0.00008 0.00000 0.00006 0.00003 0.13853 Z2 0.20692 -0.00004 0.00000 -0.00056 -0.00054 0.20637 X3 4.03769 0.00005 0.00000 0.00018 0.00017 4.03786 Y3 2.43031 0.00003 0.00000 0.00015 0.00012 2.43043 Z3 0.23074 0.00002 0.00000 -0.00014 -0.00016 0.23059 X4 2.70450 -0.00002 0.00000 0.00003 0.00001 2.70451 Y4 4.70922 -0.00003 0.00000 0.00004 0.00001 4.70922 Z4 0.21153 -0.00001 0.00000 0.00016 0.00017 0.21171 X5 0.06479 0.00000 0.00000 0.00005 0.00002 0.06481 Y5 4.71526 0.00005 0.00000 0.00025 0.00020 4.71547 Z5 0.15601 0.00002 0.00000 0.00012 0.00021 0.15622 X6 -1.26087 -0.00004 0.00000 0.00001 0.00000 -1.26087 Y6 2.43721 -0.00010 0.00000 0.00013 0.00008 2.43729 Z6 0.13175 -0.00004 0.00000 -0.00032 -0.00019 0.13156 X7 3.73267 0.00000 0.00000 0.00001 0.00002 3.73268 Y7 -1.65343 0.00002 0.00000 0.00009 0.00006 -1.65337 Z7 0.18551 0.00000 0.00000 -0.00071 -0.00072 0.18479 X8 6.09012 -0.00001 0.00000 0.00014 0.00013 6.09025 Y8 2.43655 0.00003 0.00000 0.00064 0.00063 2.43717 Z8 0.25166 0.00001 0.00000 -0.00005 -0.00013 0.25154 X9 3.72785 0.00000 0.00000 0.00004 0.00001 3.72787 Y9 6.48909 0.00001 0.00000 0.00006 0.00003 6.48913 Z9 0.22832 0.00000 0.00000 0.00058 0.00057 0.22889 X10 -0.96171 0.00003 0.00000 0.00050 0.00047 -0.96124 Y10 6.49230 0.00000 0.00000 0.00047 0.00043 6.49273 Z10 0.11902 0.00001 0.00000 0.00041 0.00053 0.11955 X11 -3.30953 0.00002 0.00000 0.00007 0.00005 -3.30948 Y11 2.39676 0.00001 0.00000 0.00011 0.00006 2.39682 Z11 0.05311 0.00000 0.00000 -0.00031 -0.00013 0.05298 X12 -1.58960 -0.00010 0.00000 -0.00022 -0.00021 -1.58981 Y12 -2.75807 -0.00016 0.00000 -0.00031 -0.00036 -2.75843 Z12 0.17964 0.00053 0.00000 0.00077 0.00091 0.18055 X13 -1.88312 0.00002 0.00000 -0.00092 -0.00084 -1.88396 Y13 -3.18642 0.00002 0.00000 -0.00084 -0.00089 -3.18732 Z13 2.72006 -0.00035 0.00000 -0.00097 -0.00082 2.71923 X14 -4.12293 0.00006 0.00000 0.00025 0.00023 -4.12270 Y14 -2.31797 -0.00003 0.00000 -0.00051 -0.00058 -2.31854 Z14 -0.85519 -0.00005 0.00000 -0.00036 -0.00016 -0.85535 X15 0.09254 -0.00006 0.00000 -0.00038 -0.00039 0.09216 Y15 -4.74244 0.00003 0.00000 -0.00016 -0.00021 -4.74265 Z15 -0.77691 -0.00005 0.00000 0.00031 0.00040 -0.77651 Item Value Threshold Converged? 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0.00003261,0.00001208,0.00000216,-0.00005381,-0.00002225,0.00003512,0. 00010229,0.00003966,0.00000399,-0.00002195,0.00000229,0.00001171,-0.00 002514,-0.00000535,-0.00000434,-0.00000762,-0.00000115,-0.00002744,-0. 00000263,-0.00000610,-0.00002092,-0.00000790,0.00000189,0.00009967,0.0 0015639,-0.00052590,-0.00001500,-0.00001556,0.00034650,-0.00005581,0.0 0003474,0.00005229,0.00005633,-0.00002975,0.00005403|||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 2 hours 5 minutes 30.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 13:35:04 2010.