Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1420. 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 15-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; ------------------- 2,4-Pentanedithione ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.78597 -0.83697 -1.92287 C -0.80776 -0.8886 -0.42193 C 0.57369 -0.88996 0.23648 H -1.78324 -0.68702 -2.33812 H -0.37471 -1.78055 -2.31053 H -0.10798 -0.04393 -2.26505 S -2.18788 -0.93062 0.45931 H 1.29488 -1.37023 -0.43066 H 0.51866 -1.44309 1.17823 C 0.62926 1.08007 1.85827 C 1.02965 0.54438 0.5134 H 0.84288 2.14559 1.95049 H 1.17734 0.53581 2.64129 H -0.4364 0.88831 2.04073 S 1.87759 1.41197 -0.58722 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 -0.785973 -0.836971 -1.922868 2 6 0 -0.807759 -0.888603 -0.421927 3 6 0 0.573689 -0.889958 0.236482 4 1 0 -1.783241 -0.687024 -2.338121 5 1 0 -0.374714 -1.780546 -2.310529 6 1 0 -0.107975 -0.043925 -2.265049 7 16 0 -2.187876 -0.930623 0.459314 8 1 0 1.294879 -1.370233 -0.430662 9 1 0 0.518662 -1.443086 1.178227 10 6 0 0.629256 1.080073 1.858267 11 6 0 1.029653 0.544377 0.513398 12 1 0 0.842883 2.145588 1.950490 13 1 0 1.177345 0.535807 2.641289 14 1 0 -0.436399 0.888312 2.040735 15 16 0 1.877587 1.411973 -0.587220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501986 0.000000 3 C 2.552308 1.530328 0.000000 4 H 1.090624 2.159628 3.496409 0.000000 5 H 1.099886 2.133051 2.860048 1.783395 0.000000 6 H 1.098040 2.144825 2.727287 1.795948 1.757575 7 S 2.765663 1.638010 2.770839 2.837025 3.417887 8 H 2.615529 2.157112 1.093554 3.685104 2.547508 9 H 3.418514 2.151125 1.093555 4.270256 3.617100 10 C 4.469331 3.337662 2.552313 5.152907 5.154605 11 C 3.337665 2.510846 1.530328 4.190451 3.918172 12 H 5.152837 4.190382 3.496403 5.771689 5.920587 13 H 5.154674 3.918275 2.860124 5.920718 5.682858 14 H 4.336929 3.059418 2.727242 4.844589 5.104909 15 S 3.733130 3.539923 2.770835 4.568709 4.270226 6 7 8 9 10 6 H 0.000000 7 S 3.540392 0.000000 8 H 2.663094 3.621450 0.000000 9 H 3.769148 2.846894 1.787832 0.000000 10 C 4.336891 3.733123 3.418516 2.615534 0.000000 11 C 3.059422 3.539922 2.151121 2.157109 1.501986 12 H 4.844468 4.568608 4.270267 3.685117 1.090625 13 H 5.104928 4.270380 3.617138 2.547633 1.099886 14 H 4.417771 2.979445 3.769104 2.662983 1.098038 15 S 2.979465 4.807388 2.846881 3.621442 2.765663 11 12 13 14 15 11 C 0.000000 12 H 2.159628 0.000000 13 H 2.133028 1.783385 0.000000 14 H 2.144845 1.795953 1.757582 0.000000 15 S 1.638009 2.837036 3.417788 3.540465 0.000000 Stoichiometry C5H8S2 Framework group C1[X(C5H8S2)] 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 1.219233 1.872755 -0.148182 2 6 0 1.185038 0.414458 0.209819 3 6 0 -0.000001 0.000006 1.084928 4 1 0 1.989385 2.090629 -0.889031 5 1 0 1.417631 2.462490 0.758790 6 1 0 0.236038 2.196205 -0.514788 7 16 0 2.309998 -0.664574 -0.293400 8 1 0 -0.299961 0.842096 1.714823 9 1 0 0.299951 -0.842080 1.714835 10 6 0 -1.219226 -1.872754 -0.148183 11 6 0 -1.185036 -0.414458 0.209819 12 1 0 -1.989270 -2.090603 -0.889153 13 1 0 -1.417834 -2.462448 0.758772 14 1 0 -0.235989 -2.196277 -0.514605 15 16 0 -2.309997 0.664571 -0.293402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8355724 1.1126916 0.8840950 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.304015593419 3.538993216511 -0.280022997216 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 2.304015593419 3.538993216511 -0.280022997216 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 2.304015593419 3.538993216511 -0.280022997216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.304015593419 3.538993216511 -0.280022997216 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.239396354767 0.783211885481 0.396500241501 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 2.239396354767 0.783211885481 0.396500241501 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 2.239396354767 0.783211885481 0.396500241501 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.239396354767 0.783211885481 0.396500241501 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.000001998992 0.000010584852 2.050216232016 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 -0.000001998992 0.000010584852 2.050216232016 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 -0.000001998992 0.000010584852 2.050216232016 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.000001998992 0.000010584852 2.050216232016 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.759392932694 3.950715800603 -1.680025104159 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.759392932694 3.950715800603 -1.680025104159 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 2.678934266537 4.653431623429 1.433905939054 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 2.678934266537 4.653431623429 1.433905939054 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.446047527982 4.150225193585 -0.972807798556 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.446047527982 4.150225193585 -0.972807798556 0.1612777588D+00 0.1000000000D+01 Atom S7 Shell 19 S 6 bf 52 - 52 4.365262914698 -1.255863218022 -0.554446573149 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 S7 Shell 20 SP 6 bf 53 - 56 4.365262914698 -1.255863218022 -0.554446573149 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 S7 Shell 21 SP 3 bf 57 - 60 4.365262914698 -1.255863218022 -0.554446573149 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 S7 Shell 22 SP 1 bf 61 - 64 4.365262914698 -1.255863218022 -0.554446573149 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S7 Shell 23 D 1 bf 65 - 70 4.365262914698 -1.255863218022 -0.554446573149 0.6500000000D+00 0.1000000000D+01 Atom H8 Shell 24 S 3 bf 71 - 71 -0.566843848757 1.591330361043 3.240545817809 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 25 S 1 bf 72 - 72 -0.566843848757 1.591330361043 3.240545817809 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 26 S 3 bf 73 - 73 0.566824308403 -1.591301317178 3.240567606705 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 27 S 1 bf 74 - 74 0.566824308403 -1.591301317178 3.240567606705 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 28 S 6 bf 75 - 75 -2.304002898449 -3.538992806676 -0.280024420756 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 C10 Shell 29 SP 3 bf 76 - 79 -2.304002898449 -3.538992806676 -0.280024420756 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 C10 Shell 30 SP 1 bf 80 - 83 -2.304002898449 -3.538992806676 -0.280024420756 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 31 D 1 bf 84 - 89 -2.304002898449 -3.538992806676 -0.280024420756 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 32 S 6 bf 90 - 90 -2.239393171025 -0.783211672400 0.396499540874 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 C11 Shell 33 SP 3 bf 91 - 94 -2.239393171025 -0.783211672400 0.396499540874 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 C11 Shell 34 SP 1 bf 95 - 98 -2.239393171025 -0.783211672400 0.396499540874 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 35 D 1 bf 99 - 104 -2.239393171025 -0.783211672400 0.396499540874 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 36 S 3 bf 105 - 105 -3.759174656993 -3.950667973260 -1.680255943160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 37 S 1 bf 106 - 106 -3.759174656993 -3.950667973260 -1.680255943160 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 38 S 3 bf 107 - 107 -2.679317877898 -4.653352944569 1.433870692549 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 39 S 1 bf 108 - 108 -2.679317877898 -4.653352944569 1.433870692549 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 40 S 3 bf 109 - 109 -0.445953912037 -4.150361441756 -0.972461839585 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 41 S 1 bf 110 - 110 -0.445953912037 -4.150361441756 -0.972461839585 0.1612777588D+00 0.1000000000D+01 Atom S15 Shell 42 S 6 bf 111 - 111 -4.365262415838 1.255857808740 -0.554450361173 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 S15 Shell 43 SP 6 bf 112 - 115 -4.365262415838 1.255857808740 -0.554450361173 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 S15 Shell 44 SP 3 bf 116 - 119 -4.365262415838 1.255857808740 -0.554450361173 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 S15 Shell 45 SP 1 bf 120 - 123 -4.365262415838 1.255857808740 -0.554450361173 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S15 Shell 46 D 1 bf 124 - 129 -4.365262415838 1.255857808740 -0.554450361173 0.6500000000D+00 0.1000000000D+01 There are 129 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. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 410.3349073191 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 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) 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) 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) = -991.700805198 A.U. after 14 cycles Convg = 0.4575D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 129 NOA= 35 NOB= 35 NVA= 94 NVB= 94 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. 28 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.44D-15 Conv= 1.00D-12. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 87.29 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.86788 -88.86788 -10.28049 -10.28048 -10.22353 Alpha occ. eigenvalues -- -10.20302 -10.20302 -7.93032 -7.93032 -5.89380 Alpha occ. eigenvalues -- -5.89380 -5.89331 -5.89330 -5.88495 -5.88495 Alpha occ. eigenvalues -- -0.86634 -0.81583 -0.72077 -0.71789 -0.70971 Alpha occ. eigenvalues -- -0.55802 -0.52629 -0.47261 -0.46625 -0.45489 Alpha occ. eigenvalues -- -0.43346 -0.42966 -0.40798 -0.37504 -0.37453 Alpha occ. eigenvalues -- -0.36289 -0.29859 -0.29694 -0.23088 -0.22691 Alpha virt. eigenvalues -- -0.09969 -0.06524 0.07413 0.08544 0.10449 Alpha virt. eigenvalues -- 0.11152 0.13828 0.14229 0.15121 0.15151 Alpha virt. eigenvalues -- 0.17132 0.17507 0.20380 0.21554 0.23253 Alpha virt. eigenvalues -- 0.24329 0.30664 0.34531 0.36697 0.39248 Alpha virt. eigenvalues -- 0.41413 0.42375 0.42630 0.44402 0.48989 Alpha virt. eigenvalues -- 0.51812 0.51935 0.53944 0.56041 0.58719 Alpha virt. eigenvalues -- 0.64229 0.64601 0.64629 0.66462 0.68306 Alpha virt. eigenvalues -- 0.71984 0.73264 0.75389 0.77494 0.78489 Alpha virt. eigenvalues -- 0.79078 0.79718 0.81699 0.84436 0.86995 Alpha virt. eigenvalues -- 0.87641 0.89332 0.90212 0.91731 0.94242 Alpha virt. eigenvalues -- 0.94256 0.97842 0.98010 0.99835 1.05837 Alpha virt. eigenvalues -- 1.09224 1.09751 1.20937 1.21617 1.30329 Alpha virt. eigenvalues -- 1.35167 1.37560 1.52611 1.56038 1.60019 Alpha virt. eigenvalues -- 1.76237 1.79059 1.82393 1.84818 1.91582 Alpha virt. eigenvalues -- 1.96646 1.97151 2.05920 2.07266 2.10471 Alpha virt. eigenvalues -- 2.13242 2.16021 2.17388 2.24842 2.32104 Alpha virt. eigenvalues -- 2.33152 2.45083 2.49165 2.56581 2.59071 Alpha virt. eigenvalues -- 2.63506 2.69038 3.93011 3.94259 4.08536 Alpha virt. eigenvalues -- 4.17414 4.32471 4.41581 4.43319 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.86788 -88.86788 -10.28049 -10.28048 -10.22353 1 1 C 1S 0.00000 0.00000 0.00110 0.00109 -0.00035 2 2S 0.00003 -0.00001 -0.00016 -0.00006 -0.00043 3 2PX -0.00001 -0.00001 -0.00001 0.00001 0.00008 4 2PY 0.00001 -0.00002 0.00013 0.00020 0.00005 5 2PZ 0.00000 0.00001 0.00001 -0.00003 -0.00012 6 3S 0.00002 0.00019 0.00336 0.00227 0.00216 7 3PX -0.00004 -0.00016 -0.00043 0.00026 -0.00019 8 3PY 0.00008 0.00013 -0.00153 -0.00102 -0.00073 9 3PZ 0.00007 -0.00002 0.00020 0.00005 0.00066 10 4XX -0.00001 0.00000 -0.00007 -0.00009 -0.00010 11 4YY -0.00004 -0.00002 -0.00035 -0.00034 -0.00005 12 4ZZ 0.00000 0.00001 -0.00011 -0.00009 -0.00017 13 4XY 0.00003 0.00002 0.00008 -0.00005 -0.00001 14 4XZ -0.00001 0.00000 0.00003 0.00002 -0.00004 15 4YZ -0.00002 -0.00001 0.00007 0.00008 -0.00002 16 2 C 1S 0.00002 0.00002 0.70827 0.69602 -0.00202 17 2S 0.00014 0.00010 0.03521 0.03384 -0.00017 18 2PX 0.00003 -0.00002 -0.00023 0.00008 0.00005 19 2PY 0.00000 0.00000 -0.00014 -0.00010 0.00005 20 2PZ 0.00000 -0.00001 -0.00003 -0.00001 -0.00011 21 3S 0.00003 -0.00036 -0.01304 -0.00856 0.00388 22 3PX 0.00009 0.00033 0.00167 -0.00113 -0.00234 23 3PY -0.00017 0.00004 -0.00041 -0.00034 -0.00190 24 3PZ -0.00008 -0.00014 -0.00030 0.00043 0.00174 25 4XX -0.00007 -0.00001 -0.00626 -0.00624 -0.00017 26 4YY -0.00006 0.00001 -0.00613 -0.00631 -0.00008 27 4ZZ -0.00001 0.00003 -0.00626 -0.00648 -0.00021 28 4XY 0.00011 0.00004 -0.00013 -0.00002 -0.00007 29 4XZ 0.00002 0.00002 -0.00005 -0.00012 0.00012 30 4YZ -0.00007 -0.00001 0.00003 0.00000 0.00006 31 3 C 1S -0.00001 -0.00002 0.00002 0.00270 0.99305 32 2S -0.00003 -0.00006 0.00000 0.00042 0.05066 33 2PX -0.00002 0.00001 -0.00011 0.00000 0.00000 34 2PY 0.00001 0.00000 -0.00003 0.00000 0.00000 35 2PZ 0.00001 0.00001 0.00000 0.00010 -0.00035 36 3S 0.00036 0.00078 0.00001 0.00128 -0.02118 37 3PX -0.00023 0.00011 0.00266 -0.00002 0.00000 38 3PY 0.00008 -0.00003 0.00137 -0.00001 0.00000 39 3PZ -0.00006 -0.00013 0.00000 0.00052 0.00239 40 4XX -0.00004 -0.00008 0.00000 -0.00047 -0.00905 41 4YY -0.00001 -0.00003 0.00000 -0.00006 -0.00881 42 4ZZ -0.00002 -0.00005 0.00000 -0.00031 -0.00897 43 4XY 0.00002 0.00004 0.00000 -0.00020 -0.00004 44 4XZ 0.00003 -0.00001 0.00023 0.00000 0.00000 45 4YZ -0.00002 0.00001 0.00006 0.00000 0.00000 46 4 H 1S 0.00002 0.00000 -0.00006 -0.00005 -0.00005 47 2S -0.00009 -0.00004 -0.00019 -0.00031 0.00030 48 5 H 1S 0.00001 -0.00001 -0.00013 -0.00011 -0.00009 49 2S -0.00008 -0.00002 0.00022 0.00023 -0.00055 50 6 H 1S -0.00001 0.00002 -0.00017 -0.00007 -0.00013 51 2S 0.00005 -0.00033 -0.00003 0.00004 -0.00008 52 7 S 1S 0.93392 0.34646 -0.00001 -0.00001 0.00000 53 2S 0.01394 0.00517 0.00000 0.00001 -0.00004 54 2PX -0.00005 -0.00002 -0.00001 -0.00003 -0.00002 55 2PY 0.00004 0.00002 0.00003 0.00001 -0.00002 56 2PZ 0.00002 0.00001 0.00001 0.00001 0.00002 57 3S -0.02270 -0.00842 0.00011 0.00003 -0.00002 58 3PX 0.00011 0.00003 -0.00003 0.00012 0.00019 59 3PY -0.00005 -0.00003 -0.00006 0.00002 0.00007 60 3PZ -0.00003 0.00000 -0.00003 -0.00004 -0.00013 61 4S 0.00271 0.00098 0.00187 0.00234 0.00015 62 4PX -0.00013 -0.00006 -0.00096 -0.00100 -0.00002 63 4PY 0.00004 -0.00001 0.00070 0.00106 0.00020 64 4PZ 0.00004 0.00000 0.00035 0.00047 -0.00006 65 5XX 0.00798 0.00297 -0.00010 -0.00021 -0.00014 66 5YY 0.00798 0.00294 -0.00025 -0.00011 0.00005 67 5ZZ 0.00797 0.00295 -0.00009 -0.00008 -0.00014 68 5XY -0.00001 0.00000 0.00012 0.00009 0.00001 69 5XZ -0.00001 0.00000 0.00009 0.00009 0.00002 70 5YZ 0.00001 0.00000 -0.00006 -0.00002 -0.00004 71 8 H 1S -0.00003 0.00000 -0.00003 -0.00006 0.00011 72 2S -0.00002 -0.00015 -0.00008 -0.00028 0.00261 73 9 H 1S 0.00002 -0.00003 0.00003 -0.00006 0.00011 74 2S -0.00010 -0.00011 0.00007 -0.00028 0.00261 75 10 C 1S 0.00000 0.00000 -0.00108 0.00111 -0.00035 76 2S -0.00002 0.00002 0.00016 -0.00007 -0.00043 77 2PX 0.00000 0.00001 -0.00001 -0.00001 -0.00008 78 2PY 0.00002 0.00000 0.00013 -0.00020 -0.00005 79 2PZ 0.00000 0.00000 -0.00001 -0.00003 -0.00012 80 3S 0.00013 0.00014 -0.00333 0.00233 0.00216 81 3PX 0.00009 0.00014 -0.00043 -0.00025 0.00019 82 3PY -0.00005 -0.00015 -0.00151 0.00105 0.00073 83 3PZ -0.00006 0.00004 -0.00019 0.00006 0.00066 84 4XX 0.00001 -0.00001 0.00007 -0.00009 -0.00010 85 4YY 0.00001 -0.00004 0.00034 -0.00034 -0.00005 86 4ZZ 0.00001 0.00000 0.00010 -0.00009 -0.00017 87 4XY -0.00001 0.00003 -0.00008 -0.00005 -0.00001 88 4XZ 0.00000 0.00001 0.00003 -0.00002 0.00004 89 4YZ -0.00001 0.00002 0.00007 -0.00008 0.00002 90 11 C 1S 0.00000 0.00003 -0.69619 0.70810 -0.00202 91 2S -0.00002 0.00017 -0.03462 0.03444 -0.00017 92 2PX 0.00003 -0.00001 -0.00023 -0.00007 -0.00005 93 2PY 0.00000 0.00000 -0.00013 0.00011 -0.00005 94 2PZ -0.00001 0.00000 0.00003 -0.00001 -0.00011 95 3S -0.00029 -0.00022 0.01289 -0.00878 0.00388 96 3PX -0.00019 -0.00028 0.00169 0.00110 0.00234 97 3PY -0.00014 0.00010 -0.00041 0.00035 0.00190 98 3PZ -0.00005 -0.00015 0.00030 0.00042 0.00174 99 4XX 0.00004 -0.00006 0.00616 -0.00635 -0.00017 100 4YY 0.00005 -0.00003 0.00602 -0.00641 -0.00008 101 4ZZ 0.00003 0.00001 0.00615 -0.00659 -0.00021 102 4XY -0.00004 0.00011 0.00013 -0.00003 -0.00007 103 4XZ 0.00000 -0.00003 -0.00005 0.00012 -0.00012 104 4YZ -0.00003 0.00006 0.00003 0.00000 -0.00006 105 12 H 1S -0.00001 0.00002 0.00006 -0.00005 -0.00005 106 2S 0.00003 -0.00009 0.00019 -0.00032 0.00030 107 13 H 1S -0.00002 0.00000 0.00013 -0.00011 -0.00009 108 2S 0.00004 -0.00007 -0.00021 0.00023 -0.00055 109 14 H 1S 0.00002 0.00001 0.00017 -0.00007 -0.00013 110 2S -0.00028 -0.00018 0.00003 0.00004 -0.00007 111 15 S 1S -0.34646 0.93392 0.00001 -0.00001 0.00000 112 2S -0.00517 0.01394 0.00000 0.00001 -0.00004 113 2PX -0.00002 0.00005 -0.00001 0.00003 0.00002 114 2PY 0.00001 -0.00004 0.00003 -0.00001 0.00002 115 2PZ -0.00001 0.00002 -0.00001 0.00001 0.00002 116 3S 0.00842 -0.02269 -0.00011 0.00003 -0.00002 117 3PX 0.00005 -0.00010 -0.00003 -0.00011 -0.00019 118 3PY -0.00001 0.00006 -0.00006 -0.00002 -0.00007 119 3PZ 0.00002 -0.00003 0.00003 -0.00004 -0.00013 120 4S -0.00102 0.00270 -0.00183 0.00238 0.00015 121 4PX -0.00004 0.00014 -0.00094 0.00102 0.00002 122 4PY 0.00004 -0.00003 0.00068 -0.00107 -0.00020 123 4PZ -0.00003 0.00003 -0.00034 0.00048 -0.00006 124 5XX -0.00295 0.00798 0.00010 -0.00021 -0.00014 125 5YY -0.00297 0.00797 0.00025 -0.00012 0.00005 126 5ZZ -0.00296 0.00797 0.00009 -0.00008 -0.00014 127 5XY 0.00000 -0.00001 -0.00011 0.00010 0.00001 128 5XZ 0.00000 0.00001 0.00008 -0.00009 -0.00002 129 5YZ 0.00000 -0.00001 -0.00006 0.00002 0.00004 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.20302 -10.20302 -7.93032 -7.93032 -5.89380 1 1 C 1S 0.83375 -0.53920 -0.00005 0.00003 0.00001 2 2S 0.04224 -0.02731 -0.00032 0.00005 0.00015 3 2PX -0.00009 0.00006 -0.00003 -0.00005 0.00003 4 2PY -0.00012 0.00007 0.00007 0.00018 -0.00003 5 2PZ 0.00017 -0.00010 -0.00001 0.00002 0.00008 6 3S -0.01523 0.00976 -0.00021 -0.00180 0.00258 7 3PX 0.00018 -0.00031 0.00053 0.00169 -0.00224 8 3PY 0.00111 -0.00065 0.00002 -0.00110 -0.00059 9 3PZ -0.00057 0.00030 -0.00068 -0.00035 0.00120 10 4XX -0.00767 0.00496 -0.00005 0.00002 -0.00002 11 4YY -0.00775 0.00502 0.00008 0.00021 -0.00021 12 4ZZ -0.00766 0.00496 -0.00010 -0.00004 0.00003 13 4XY 0.00002 0.00001 -0.00018 -0.00015 0.00029 14 4XZ -0.00001 0.00002 -0.00007 -0.00005 0.00007 15 4YZ 0.00000 -0.00001 0.00008 0.00004 -0.00016 16 2 C 1S -0.00149 0.00099 -0.00016 -0.00016 0.00016 17 2S -0.00014 0.00019 0.00004 -0.00017 -0.00083 18 2PX 0.00003 0.00000 -0.00036 -0.00003 0.00039 19 2PY -0.00018 0.00013 0.00011 0.00013 -0.00017 20 2PZ 0.00007 -0.00005 0.00006 0.00011 -0.00009 21 3S 0.00285 -0.00268 -0.00015 0.00129 0.00382 22 3PX 0.00081 0.00014 -0.00150 -0.00220 0.00572 23 3PY 0.00257 -0.00130 0.00299 0.00052 -0.00746 24 3PZ -0.00099 0.00040 0.00060 0.00105 -0.00235 25 4XX -0.00016 0.00006 -0.00027 -0.00029 0.00045 26 4YY -0.00035 0.00021 -0.00027 -0.00032 0.00046 27 4ZZ -0.00009 0.00012 -0.00003 -0.00010 -0.00013 28 4XY -0.00004 -0.00002 0.00021 0.00015 -0.00066 29 4XZ 0.00001 0.00000 0.00025 0.00009 -0.00046 30 4YZ 0.00008 -0.00004 0.00000 -0.00010 0.00019 31 3 C 1S 0.00024 0.00005 0.00001 0.00003 0.00000 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0.00752 30 4YZ 0.00869 31 3 C 1S 1.99219 32 2S 0.68596 33 2PX 0.68758 34 2PY 0.74234 35 2PZ 0.69157 36 3S 0.62193 37 3PX 0.24057 38 3PY 0.35738 39 3PZ 0.29100 40 4XX -0.00481 41 4YY 0.00519 42 4ZZ -0.00143 43 4XY 0.00606 44 4XZ 0.00984 45 4YZ 0.01220 46 4 H 1S 0.52267 47 2S 0.28876 48 5 H 1S 0.51759 49 2S 0.30291 50 6 H 1S 0.51529 51 2S 0.28364 52 7 S 1S 1.99863 53 2S 1.98844 54 2PX 1.98872 55 2PY 1.98984 56 2PZ 1.98916 57 3S 1.42348 58 3PX 0.94956 59 3PY 1.07348 60 3PZ 0.94854 61 4S 0.55124 62 4PX 0.34106 63 4PY 0.42321 64 4PZ 0.45477 65 5XX -0.00678 66 5YY -0.01365 67 5ZZ -0.01516 68 5XY 0.01975 69 5XZ 0.00789 70 5YZ 0.00842 71 8 H 1S 0.52460 72 2S 0.28835 73 9 H 1S 0.52460 74 2S 0.28835 75 10 C 1S 1.99191 76 2S 0.68103 77 2PX 0.73865 78 2PY 0.68156 79 2PZ 0.72235 80 3S 0.64000 81 3PX 0.37829 82 3PY 0.25988 83 3PZ 0.36200 84 4XX 0.00686 85 4YY -0.00244 86 4ZZ 0.00409 87 4XY 0.00439 88 4XZ 0.00745 89 4YZ 0.00778 90 11 C 1S 1.99223 91 2S 0.73764 92 2PX 0.64096 93 2PY 0.74026 94 2PZ 0.54139 95 3S 0.57403 96 3PX 0.23016 97 3PY 0.19884 98 3PZ 0.31283 99 4XX -0.00169 100 4YY 0.00505 101 4ZZ -0.01550 102 4XY 0.01059 103 4XZ 0.00752 104 4YZ 0.00869 105 12 H 1S 0.52266 106 2S 0.28876 107 13 H 1S 0.51759 108 2S 0.30290 109 14 H 1S 0.51530 110 2S 0.28364 111 15 S 1S 1.99863 112 2S 1.98844 113 2PX 1.98872 114 2PY 1.98984 115 2PZ 1.98916 116 3S 1.42348 117 3PX 0.94956 118 3PY 1.07348 119 3PZ 0.94855 120 4S 0.55124 121 4PX 0.34106 122 4PY 0.42321 123 4PZ 0.45477 124 5XX -0.00678 125 5YY -0.01365 126 5ZZ -0.01516 127 5XY 0.01975 128 5XZ 0.00789 129 5YZ 0.00842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203940 0.357863 -0.070099 0.371936 0.357881 0.356489 2 C 0.357863 5.002587 0.326170 -0.030891 -0.028289 -0.029885 3 C -0.070099 0.326170 5.277133 0.004674 -0.002300 -0.002205 4 H 0.371936 -0.030891 0.004674 0.509903 -0.024379 -0.022749 5 H 0.357881 -0.028289 -0.002300 -0.024379 0.539281 -0.025512 6 H 0.356489 -0.029885 -0.002205 -0.022749 -0.025512 0.506992 7 S -0.085870 0.487499 -0.083273 0.002830 0.001224 0.002725 8 H -0.003929 -0.028705 0.357250 0.000153 0.002313 -0.000136 9 H 0.004513 -0.030677 0.357249 -0.000133 -0.000136 0.000133 10 C -0.000076 -0.005272 -0.070096 0.000010 -0.000007 0.000155 11 C -0.005272 -0.034158 0.326170 0.000020 0.000300 0.001228 12 H 0.000010 0.000020 0.004674 -0.000001 0.000000 -0.000004 13 H -0.000007 0.000300 -0.002299 0.000000 0.000001 -0.000002 14 H 0.000155 0.001228 -0.002205 -0.000004 -0.000002 -0.000054 15 S -0.003760 -0.004780 -0.083274 0.000059 0.000125 0.011757 7 8 9 10 11 12 1 C -0.085870 -0.003929 0.004513 -0.000076 -0.005272 0.000010 2 C 0.487499 -0.028705 -0.030677 -0.005272 -0.034158 0.000020 3 C -0.083273 0.357250 0.357249 -0.070096 0.326170 0.004674 4 H 0.002830 0.000153 -0.000133 0.000010 0.000020 -0.000001 5 H 0.001224 0.002313 -0.000136 -0.000007 0.000300 0.000000 6 H 0.002725 -0.000136 0.000133 0.000155 0.001228 -0.000004 7 S 15.787825 0.004641 -0.000788 -0.003761 -0.004780 0.000059 8 H 0.004641 0.541726 -0.033270 0.004513 -0.030678 -0.000133 9 H -0.000788 -0.033270 0.541726 -0.003928 -0.028706 0.000153 10 C -0.003761 0.004513 -0.003928 5.203946 0.357859 0.371936 11 C -0.004780 -0.030678 -0.028706 0.357859 5.002589 -0.030891 12 H 0.000059 -0.000133 0.000153 0.371936 -0.030891 0.509902 13 H 0.000125 -0.000136 0.002313 0.357881 -0.028290 -0.024379 14 H 0.011759 0.000133 -0.000136 0.356489 -0.029885 -0.022749 15 S 0.000399 -0.000788 0.004641 -0.085870 0.487498 0.002830 13 14 15 1 C -0.000007 0.000155 -0.003760 2 C 0.000300 0.001228 -0.004780 3 C -0.002299 -0.002205 -0.083274 4 H 0.000000 -0.000004 0.000059 5 H 0.000001 -0.000002 0.000125 6 H -0.000002 -0.000054 0.011757 7 S 0.000125 0.011759 0.000399 8 H -0.000136 0.000133 -0.000788 9 H 0.002313 -0.000136 0.004641 10 C 0.357881 0.356489 -0.085870 11 C -0.028290 -0.029885 0.487498 12 H -0.024379 -0.022749 0.002830 13 H 0.539278 -0.025511 0.001223 14 H -0.025511 0.506992 0.002726 15 S 0.001223 0.002726 15.787830 Mulliken atomic charges: 1 1 C -0.483776 2 C 0.016992 3 C -0.337568 4 H 0.188571 5 H 0.179499 6 H 0.201066 7 S -0.120614 8 H 0.187046 9 H 0.187047 10 C -0.483780 11 C 0.016994 12 H 0.188572 13 H 0.179503 14 H 0.201065 15 S -0.120617 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.085361 2 C 0.016992 3 C 0.036524 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.120614 8 H 0.000000 9 H 0.000000 10 C 0.085360 11 C 0.016994 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S -0.120617 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.096773 2 C 0.530875 3 C -0.252438 4 H 0.022167 5 H 0.016411 6 H 0.062704 7 S -0.417124 8 H 0.007958 9 H 0.007959 10 C -0.096774 11 C 0.530881 12 H 0.022166 13 H 0.016413 14 H 0.062703 15 S -0.417127 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004508 2 C 0.530875 3 C -0.236520 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.417124 8 H 0.000000 9 H 0.000000 10 C 0.004508 11 C 0.530881 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S -0.417127 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1301.5523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.5259 Tot= 1.5259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1895 YY= -53.8186 ZZ= -55.9108 XY= 5.5624 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2166 YY= 5.1544 ZZ= 3.0622 XY= 5.5624 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0000 ZZZ= 3.2763 XYY= -0.0001 XXY= -0.0003 XXZ= 5.1691 XZZ= -0.0003 YZZ= 0.0000 YYZ= -0.4329 XYZ= 1.6705 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.9866 YYYY= -489.1985 ZZZZ= -155.7496 XXXY= 2.9822 XXXZ= -0.0010 YYYX= 18.2957 YYYZ= 0.0001 ZZZX= 0.0002 ZZZY= 0.0002 XXYY= -262.0516 XXZZ= -218.2336 YYZZ= -101.6095 XXYZ= -0.0008 YYXZ= -0.0004 ZZXY= 2.4105 N-N= 4.103349073191D+02 E-N=-3.164489961764D+03 KE= 9.870839453188D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.86788 120.97862 2 (A)--O -88.86788 120.97867 3 (A)--O -10.28049 15.88944 4 (A)--O -10.28048 15.88619 5 (A)--O -10.22353 15.88375 6 (A)--O -10.20302 15.88129 7 (A)--O -10.20302 15.88123 8 (A)--O -7.93032 18.49978 9 (A)--O -7.93032 18.49988 10 (A)--O -5.89380 17.49618 11 (A)--O -5.89380 17.49678 12 (A)--O -5.89331 17.51711 13 (A)--O -5.89330 17.51821 14 (A)--O -5.88495 17.52044 15 (A)--O -5.88495 17.52134 16 (A)--O -0.86634 1.53018 17 (A)--O -0.81583 1.75759 18 (A)--O -0.72077 1.73576 19 (A)--O -0.71789 1.47212 20 (A)--O -0.70971 2.01933 21 (A)--O -0.55802 1.69360 22 (A)--O -0.52629 1.51345 23 (A)--O -0.47261 1.24818 24 (A)--O -0.46625 1.13086 25 (A)--O -0.45489 1.22225 26 (A)--O -0.43346 1.04237 27 (A)--O -0.42966 1.00742 28 (A)--O -0.40798 1.34141 29 (A)--O -0.37504 1.27533 30 (A)--O -0.37453 1.66753 31 (A)--O -0.36289 1.68868 32 (A)--O -0.29859 1.50425 33 (A)--O -0.29694 1.55029 34 (A)--O -0.23088 1.84964 35 (A)--O -0.22691 1.84282 36 (A)--V -0.09969 1.56916 37 (A)--V -0.06524 1.66196 38 (A)--V 0.07413 1.09167 39 (A)--V 0.08544 1.40112 40 (A)--V 0.10449 1.52721 41 (A)--V 0.11152 0.98192 42 (A)--V 0.13828 1.13814 43 (A)--V 0.14229 1.26517 44 (A)--V 0.15121 1.04604 45 (A)--V 0.15151 1.06586 46 (A)--V 0.17132 1.11973 47 (A)--V 0.17507 1.18681 48 (A)--V 0.20380 1.42369 49 (A)--V 0.21554 1.44153 50 (A)--V 0.23253 1.47432 51 (A)--V 0.24329 1.37330 52 (A)--V 0.30664 1.83962 53 (A)--V 0.34531 2.04926 54 (A)--V 0.36697 2.03110 55 (A)--V 0.39248 2.29007 56 (A)--V 0.41413 2.80289 57 (A)--V 0.42375 2.33391 58 (A)--V 0.42630 2.74216 59 (A)--V 0.44402 2.43678 60 (A)--V 0.48989 1.89228 61 (A)--V 0.51812 2.04462 62 (A)--V 0.51935 1.83194 63 (A)--V 0.53944 2.04549 64 (A)--V 0.56041 1.71212 65 (A)--V 0.58719 2.29549 66 (A)--V 0.64229 2.50395 67 (A)--V 0.64601 2.24633 68 (A)--V 0.64629 2.33210 69 (A)--V 0.66462 2.46589 70 (A)--V 0.68306 2.28574 71 (A)--V 0.71984 2.41742 72 (A)--V 0.73264 2.24525 73 (A)--V 0.75389 2.38175 74 (A)--V 0.77494 2.41145 75 (A)--V 0.78489 2.25961 76 (A)--V 0.79078 2.29998 77 (A)--V 0.79718 2.26640 78 (A)--V 0.81699 2.24597 79 (A)--V 0.84436 2.54076 80 (A)--V 0.86995 2.34427 81 (A)--V 0.87641 2.47172 82 (A)--V 0.89332 2.33851 83 (A)--V 0.90212 2.52809 84 (A)--V 0.91731 2.43910 85 (A)--V 0.94242 2.32139 86 (A)--V 0.94256 2.47069 87 (A)--V 0.97842 2.59323 88 (A)--V 0.98010 2.64573 89 (A)--V 0.99835 2.29276 90 (A)--V 1.05837 2.41661 91 (A)--V 1.09224 2.80071 92 (A)--V 1.09751 2.98852 93 (A)--V 1.20937 2.38032 94 (A)--V 1.21617 2.42756 95 (A)--V 1.30329 2.66151 96 (A)--V 1.35167 2.40300 97 (A)--V 1.37560 2.55697 98 (A)--V 1.52611 2.74421 99 (A)--V 1.56038 2.82257 100 (A)--V 1.60019 2.80841 101 (A)--V 1.76237 3.04158 102 (A)--V 1.79059 3.10402 103 (A)--V 1.82393 3.32456 104 (A)--V 1.84818 3.43131 105 (A)--V 1.91582 3.36052 106 (A)--V 1.96646 3.36458 107 (A)--V 1.97151 3.39505 108 (A)--V 2.05920 3.46523 109 (A)--V 2.07266 3.35569 110 (A)--V 2.10471 3.41969 111 (A)--V 2.13242 3.69278 112 (A)--V 2.16021 3.60853 113 (A)--V 2.17388 3.56801 114 (A)--V 2.24842 3.64070 115 (A)--V 2.32104 3.76757 116 (A)--V 2.33152 3.82712 117 (A)--V 2.45083 3.93131 118 (A)--V 2.49165 4.19220 119 (A)--V 2.56581 4.25810 120 (A)--V 2.59071 4.26930 121 (A)--V 2.63506 4.37677 122 (A)--V 2.69038 4.34416 123 (A)--V 3.93011 12.39850 124 (A)--V 3.94259 12.77276 125 (A)--V 4.08536 10.69558 126 (A)--V 4.17414 10.45026 127 (A)--V 4.32471 10.47448 128 (A)--V 4.41581 10.40113 129 (A)--V 4.43319 10.18100 Total kinetic energy from orbitals= 9.870839453188D+02 Exact polarizability: 111.937 -18.168 90.729 0.000 0.000 59.215 Approx polarizability: 179.640 -57.787 151.219 0.000 0.000 95.044 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004085 0.000009949 0.000013375 2 6 0.000010287 0.000001485 -0.000032196 3 6 0.000005451 -0.000006961 0.000003326 4 1 0.000002333 -0.000000247 -0.000001006 5 1 0.000001162 -0.000004037 -0.000000952 6 1 0.000006133 -0.000000509 -0.000002084 7 16 -0.000006024 0.000000999 0.000006330 8 1 0.000006696 0.000003478 0.000000410 9 1 -0.000006289 -0.000004903 -0.000000642 10 6 -0.000001054 0.000001945 -0.000015593 11 6 -0.000016405 0.000003963 0.000028835 12 1 -0.000001152 -0.000001933 0.000001397 13 1 0.000001816 -0.000002203 0.000003773 14 1 -0.000002768 -0.000004893 0.000002465 15 16 0.000003899 0.000003867 -0.000007438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032196 RMS 0.000008578 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000004( 1) 0.000010( 16) 0.000013( 31) 2 C 0.000010( 2) 0.000001( 17) -0.000032( 32) 3 C 0.000005( 3) -0.000007( 18) 0.000003( 33) 4 H 0.000002( 4) 0.000000( 19) -0.000001( 34) 5 H 0.000001( 5) -0.000004( 20) -0.000001( 35) 6 H 0.000006( 6) -0.000001( 21) -0.000002( 36) 7 S -0.000006( 7) 0.000001( 22) 0.000006( 37) 8 H 0.000007( 8) 0.000003( 23) 0.000000( 38) 9 H -0.000006( 9) -0.000005( 24) -0.000001( 39) 10 C -0.000001( 10) 0.000002( 25) -0.000016( 40) 11 C -0.000016( 11) 0.000004( 26) 0.000029( 41) 12 H -0.000001( 12) -0.000002( 27) 0.000001( 42) 13 H 0.000002( 13) -0.000002( 28) 0.000004( 43) 14 H -0.000003( 14) -0.000005( 29) 0.000002( 44) 15 S 0.000004( 15) 0.000004( 30) -0.000007( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000032196 RMS 0.000008578 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. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 410.3349073191 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 410.3349073191 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) = -991.701005158 A.U. after 11 cycles Convg = 0.5780D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 129 NOA= 35 NOB= 35 NVA= 94 NVB= 94 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= 6.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 87.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87117 -88.86465 -10.28378 -10.27719 -10.22355 Alpha occ. eigenvalues -- -10.20657 -10.19949 -7.93371 -7.92699 -5.89721 Alpha occ. eigenvalues -- -5.89661 -5.89044 -5.89004 -5.88838 -5.88157 Alpha occ. eigenvalues -- -0.86650 -0.81573 -0.72200 -0.71758 -0.70880 Alpha occ. eigenvalues -- -0.55818 -0.52619 -0.47273 -0.46655 -0.45506 Alpha occ. eigenvalues -- -0.43358 -0.42922 -0.40796 -0.37649 -0.37361 Alpha occ. eigenvalues -- -0.36217 -0.30116 -0.29440 -0.23313 -0.22465 Alpha virt. eigenvalues -- -0.10001 -0.06493 0.07309 0.08592 0.10435 Alpha virt. eigenvalues -- 0.11178 0.13815 0.14230 0.15011 0.15204 Alpha virt. eigenvalues -- 0.17088 0.17627 0.20383 0.21519 0.23262 Alpha virt. eigenvalues -- 0.24368 0.30608 0.34575 0.36643 0.39292 Alpha virt. eigenvalues -- 0.41300 0.42198 0.42878 0.44459 0.48974 Alpha virt. eigenvalues -- 0.51786 0.51967 0.53935 0.56041 0.58725 Alpha virt. eigenvalues -- 0.64192 0.64549 0.64720 0.66427 0.68340 Alpha virt. eigenvalues -- 0.71974 0.73277 0.75380 0.77439 0.78525 Alpha virt. eigenvalues -- 0.79042 0.79745 0.81721 0.84434 0.86922 Alpha virt. eigenvalues -- 0.87712 0.89253 0.90256 0.91756 0.94090 Alpha virt. eigenvalues -- 0.94420 0.97740 0.98121 0.99828 1.05846 Alpha virt. eigenvalues -- 1.09081 1.09893 1.20936 1.21618 1.30329 Alpha virt. eigenvalues -- 1.35162 1.37565 1.52598 1.56050 1.60019 Alpha virt. eigenvalues -- 1.76236 1.79046 1.82404 1.84811 1.91585 Alpha virt. eigenvalues -- 1.96592 1.97205 2.05920 2.07238 2.10499 Alpha virt. eigenvalues -- 2.13211 2.16044 2.17389 2.24841 2.32080 Alpha virt. eigenvalues -- 2.33177 2.45078 2.49169 2.56565 2.59084 Alpha virt. eigenvalues -- 2.63505 2.69044 3.92917 3.94349 4.08525 Alpha virt. eigenvalues -- 4.17421 4.32466 4.41558 4.43346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203874 0.359225 -0.068769 0.370822 0.357414 0.356462 2 C 0.359225 4.996672 0.330850 -0.031424 -0.028204 -0.029512 3 C -0.068769 0.330850 5.277394 0.004694 -0.002366 -0.002513 4 H 0.370822 -0.031424 0.004694 0.517934 -0.025179 -0.022601 5 H 0.357414 -0.028204 -0.002366 -0.025179 0.542100 -0.024955 6 H 0.356462 -0.029512 -0.002513 -0.022601 -0.024955 0.499481 7 S -0.086760 0.484536 -0.082779 0.002925 0.001260 0.002834 8 H -0.004086 -0.029234 0.358278 0.000160 0.002243 -0.000076 9 H 0.004551 -0.031198 0.356199 -0.000135 -0.000133 0.000145 10 C -0.000075 -0.005344 -0.071421 0.000011 -0.000007 0.000165 11 C -0.005222 -0.034170 0.321254 0.000015 0.000302 0.001463 12 H 0.000009 0.000025 0.004652 -0.000001 0.000000 -0.000004 13 H -0.000007 0.000298 -0.002233 0.000000 0.000001 -0.000002 14 H 0.000145 0.001005 -0.001902 -0.000004 -0.000002 -0.000054 15 S -0.004126 -0.005141 -0.083764 0.000076 0.000117 0.012736 7 8 9 10 11 12 1 C -0.086760 -0.004086 0.004551 -0.000075 -0.005222 0.000009 2 C 0.484536 -0.029234 -0.031198 -0.005344 -0.034170 0.000025 3 C -0.082779 0.358278 0.356199 -0.071421 0.321254 0.004652 4 H 0.002925 0.000160 -0.000135 0.000011 0.000015 -0.000001 5 H 0.001260 0.002243 -0.000133 -0.000007 0.000302 0.000000 6 H 0.002834 -0.000076 0.000145 0.000165 0.001463 -0.000004 7 S 15.810782 0.004658 -0.000956 -0.003387 -0.004435 0.000043 8 H 0.004658 0.539062 -0.033275 0.004475 -0.030158 -0.000131 9 H -0.000956 -0.033275 0.544393 -0.003774 -0.028157 0.000146 10 C -0.003387 0.004475 -0.003774 5.204200 0.356517 0.372961 11 C -0.004435 -0.030158 -0.028157 0.356517 5.009086 -0.030369 12 H 0.000043 -0.000131 0.000146 0.372961 -0.030369 0.502011 13 H 0.000130 -0.000139 0.002384 0.358354 -0.028375 -0.023596 14 H 0.010808 0.000122 -0.000197 0.356348 -0.030293 -0.022882 15 S 0.000400 -0.000636 0.004623 -0.084981 0.490232 0.002730 13 14 15 1 C -0.000007 0.000145 -0.004126 2 C 0.000298 0.001005 -0.005141 3 C -0.002233 -0.001902 -0.083764 4 H 0.000000 -0.000004 0.000076 5 H 0.000001 -0.000002 0.000117 6 H -0.000002 -0.000054 0.012736 7 S 0.000130 0.010808 0.000400 8 H -0.000139 0.000122 -0.000636 9 H 0.002384 -0.000197 0.004623 10 C 0.358354 0.356348 -0.084981 11 C -0.028375 -0.030293 0.490232 12 H -0.023596 -0.022882 0.002730 13 H 0.536465 -0.026070 0.001191 14 H -0.026070 0.514709 0.002618 15 S 0.001191 0.002618 15.765041 Mulliken atomic charges: 1 1 C -0.483457 2 C 0.021613 3 C -0.337573 4 H 0.182706 5 H 0.177410 6 H 0.206430 7 S -0.140058 8 H 0.188738 9 H 0.185383 10 C -0.484042 11 C 0.012310 12 H 0.194406 13 H 0.181600 14 H 0.195648 15 S -0.101115 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.083089 2 C 0.021613 3 C 0.036548 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.140058 8 H 0.000000 9 H 0.000000 10 C 0.087612 11 C 0.012310 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S -0.101115 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.097033 2 C 0.537495 3 C -0.253535 4 H 0.017729 5 H 0.015137 6 H 0.069343 7 S -0.438238 8 H 0.008801 9 H 0.007337 10 C -0.096319 11 C 0.525644 12 H 0.026566 13 H 0.017680 14 H 0.056202 15 S -0.396808 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005175 2 C 0.537495 3 C -0.237397 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.438238 8 H 0.000000 9 H 0.000000 10 C 0.004129 11 C 0.525644 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S -0.396808 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1301.5546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5381 Y= 0.0872 Z= 1.5261 Tot= 1.6205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1912 YY= -53.8195 ZZ= -55.9112 XY= 5.5624 XZ= 0.1538 YZ= -0.0145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2172 YY= 5.1545 ZZ= 3.0627 XY= 5.5624 XZ= 0.1538 YZ= -0.0145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0526 YYY= 0.1130 ZZZ= 3.2775 XYY= -1.0222 XXY= 0.4183 XXZ= 5.1669 XZZ= -0.6121 YZZ= 0.0613 YYZ= -0.4306 XYZ= 1.6689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1197.0322 YYYY= -489.2067 ZZZZ= -155.7508 XXXY= 2.9864 XXXZ= 1.5079 YYYX= 18.2974 YYYZ= -0.0501 ZZZX= 0.4099 ZZZY= -0.0042 XXYY= -262.0577 XXZZ= -218.2365 YYZZ= -101.6123 XXYZ= 0.0726 YYXZ= 0.3466 ZZXY= 2.4109 N-N= 4.103349073191D+02 E-N=-3.164489207437D+03 KE= 9.870837634357D+02 Exact polarizability: 112.164 -18.156 90.732 -0.073 -0.048 59.217 Approx polarizability: 180.110 -57.823 151.219 0.179 -0.244 95.048 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129946 -0.000163400 -0.000173439 2 6 -0.001736436 0.000575158 0.001324247 3 6 0.001507963 0.000576210 0.000026927 4 1 0.000012334 0.000030634 -0.000140458 5 1 -0.000176493 -0.000025027 0.000048875 6 1 -0.000098551 -0.000081574 0.000095250 7 16 0.001172965 -0.000558847 -0.000428239 8 1 -0.000059919 -0.000056267 -0.000030866 9 1 -0.000044591 -0.000056333 0.000027355 10 6 0.000130225 -0.000128364 0.000180785 11 6 -0.001699542 0.000502564 -0.001341923 12 1 0.000005033 0.000024855 0.000136816 13 1 -0.000179481 -0.000031813 -0.000043655 14 1 -0.000063493 -0.000086359 -0.000093440 15 16 0.001100042 -0.000521437 0.000411765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001736436 RMS 0.000605158 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. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 410.3349073191 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 410.3349073191 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) = -991.701005134 A.U. after 11 cycles Convg = 0.5780D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 129 NOA= 35 NOB= 35 NVA= 94 NVB= 94 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= 6.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 87.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87117 -88.86465 -10.28378 -10.27719 -10.22355 Alpha occ. eigenvalues -- -10.20657 -10.19949 -7.93371 -7.92699 -5.89721 Alpha occ. eigenvalues -- -5.89661 -5.89044 -5.89005 -5.88838 -5.88157 Alpha occ. eigenvalues -- -0.86650 -0.81573 -0.72200 -0.71758 -0.70880 Alpha occ. eigenvalues -- -0.55818 -0.52619 -0.47273 -0.46655 -0.45506 Alpha occ. eigenvalues -- -0.43358 -0.42922 -0.40796 -0.37649 -0.37362 Alpha occ. eigenvalues -- -0.36217 -0.30116 -0.29440 -0.23313 -0.22465 Alpha virt. eigenvalues -- -0.10001 -0.06493 0.07309 0.08592 0.10435 Alpha virt. eigenvalues -- 0.11178 0.13815 0.14231 0.15011 0.15205 Alpha virt. eigenvalues -- 0.17088 0.17627 0.20383 0.21519 0.23262 Alpha virt. eigenvalues -- 0.24368 0.30608 0.34575 0.36643 0.39291 Alpha virt. eigenvalues -- 0.41300 0.42198 0.42878 0.44459 0.48974 Alpha virt. eigenvalues -- 0.51786 0.51967 0.53935 0.56041 0.58725 Alpha virt. eigenvalues -- 0.64192 0.64548 0.64721 0.66427 0.68340 Alpha virt. eigenvalues -- 0.71974 0.73277 0.75380 0.77439 0.78525 Alpha virt. eigenvalues -- 0.79042 0.79745 0.81721 0.84434 0.86922 Alpha virt. eigenvalues -- 0.87713 0.89253 0.90256 0.91756 0.94090 Alpha virt. eigenvalues -- 0.94420 0.97741 0.98121 0.99828 1.05846 Alpha virt. eigenvalues -- 1.09082 1.09892 1.20936 1.21618 1.30329 Alpha virt. eigenvalues -- 1.35162 1.37565 1.52598 1.56050 1.60019 Alpha virt. eigenvalues -- 1.76236 1.79046 1.82404 1.84811 1.91585 Alpha virt. eigenvalues -- 1.96592 1.97205 2.05920 2.07238 2.10499 Alpha virt. eigenvalues -- 2.13211 2.16044 2.17389 2.24841 2.32080 Alpha virt. eigenvalues -- 2.33177 2.45078 2.49169 2.56565 2.59084 Alpha virt. eigenvalues -- 2.63505 2.69044 3.92917 3.94349 4.08525 Alpha virt. eigenvalues -- 4.17421 4.32466 4.41558 4.43346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204194 0.356520 -0.071424 0.372961 0.358354 0.356348 2 C 0.356520 5.009085 0.321253 -0.030369 -0.028374 -0.030293 3 C -0.071424 0.321253 5.277394 0.004652 -0.002234 -0.001901 4 H 0.372961 -0.030369 0.004652 0.502011 -0.023597 -0.022881 5 H 0.358354 -0.028374 -0.002234 -0.023597 0.536470 -0.026071 6 H 0.356348 -0.030293 -0.001901 -0.022881 -0.026071 0.514709 7 S -0.084982 0.490232 -0.083763 0.002730 0.001192 0.002617 8 H -0.003774 -0.028157 0.356200 0.000146 0.002384 -0.000197 9 H 0.004475 -0.030157 0.358277 -0.000131 -0.000139 0.000121 10 C -0.000075 -0.005223 -0.068766 0.000009 -0.000007 0.000145 11 C -0.005343 -0.034169 0.330851 0.000026 0.000298 0.001006 12 H 0.000011 0.000015 0.004693 -0.000001 0.000000 -0.000004 13 H -0.000007 0.000302 -0.002366 0.000000 0.000001 -0.000002 14 H 0.000165 0.001463 -0.002514 -0.000004 -0.000002 -0.000054 15 S -0.003386 -0.004436 -0.082780 0.000043 0.000130 0.010807 7 8 9 10 11 12 1 C -0.084982 -0.003774 0.004475 -0.000075 -0.005343 0.000011 2 C 0.490232 -0.028157 -0.030157 -0.005223 -0.034169 0.000015 3 C -0.083763 0.356200 0.358277 -0.068766 0.330851 0.004693 4 H 0.002730 0.000146 -0.000131 0.000009 0.000026 -0.000001 5 H 0.001192 0.002384 -0.000139 -0.000007 0.000298 0.000000 6 H 0.002617 -0.000197 0.000121 0.000145 0.001006 -0.000004 7 S 15.765036 0.004623 -0.000637 -0.004127 -0.005140 0.000076 8 H 0.004623 0.544393 -0.033275 0.004551 -0.031199 -0.000135 9 H -0.000637 -0.033275 0.539063 -0.004086 -0.029234 0.000160 10 C -0.004127 0.004551 -0.004086 5.203880 0.359222 0.370822 11 C -0.005140 -0.031199 -0.029234 0.359222 4.996674 -0.031424 12 H 0.000076 -0.000135 0.000160 0.370822 -0.031424 0.517932 13 H 0.000117 -0.000133 0.002243 0.357413 -0.028205 -0.025178 14 H 0.012738 0.000145 -0.000076 0.356462 -0.029511 -0.022601 15 S 0.000400 -0.000956 0.004658 -0.086759 0.484536 0.002925 13 14 15 1 C -0.000007 0.000165 -0.003386 2 C 0.000302 0.001463 -0.004436 3 C -0.002366 -0.002514 -0.082780 4 H 0.000000 -0.000004 0.000043 5 H 0.000001 -0.000002 0.000130 6 H -0.000002 -0.000054 0.010807 7 S 0.000117 0.012738 0.000400 8 H -0.000133 0.000145 -0.000956 9 H 0.002243 -0.000076 0.004658 10 C 0.357413 0.356462 -0.086759 11 C -0.028205 -0.029511 0.484536 12 H -0.025178 -0.022601 0.002925 13 H 0.542099 -0.024955 0.001259 14 H -0.024955 0.499480 0.002835 15 S 0.001259 0.002835 15.810786 Mulliken atomic charges: 1 1 C -0.484038 2 C 0.012309 3 C -0.337573 4 H 0.194405 5 H 0.181595 6 H 0.195650 7 S -0.101113 8 H 0.185383 9 H 0.188738 10 C -0.483461 11 C 0.021615 12 H 0.182708 13 H 0.177412 14 H 0.206429 15 S -0.140060 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.087612 2 C 0.012309 3 C 0.036548 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.101113 8 H 0.000000 9 H 0.000000 10 C 0.083088 11 C 0.021615 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S -0.140060 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.096316 2 C 0.525638 3 C -0.253534 4 H 0.026567 5 H 0.017676 6 H 0.056202 7 S -0.396804 8 H 0.007336 9 H 0.008802 10 C -0.097035 11 C 0.537500 12 H 0.017728 13 H 0.015139 14 H 0.069342 15 S -0.438241 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004129 2 C 0.525638 3 C -0.237396 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.396804 8 H 0.000000 9 H 0.000000 10 C 0.005175 11 C 0.537500 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S -0.438241 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1301.5546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5380 Y= -0.0873 Z= 1.5261 Tot= 1.6205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1911 YY= -53.8195 ZZ= -55.9112 XY= 5.5624 XZ= -0.1539 YZ= 0.0144 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2172 YY= 5.1545 ZZ= 3.0627 XY= 5.5624 XZ= -0.1539 YZ= 0.0144 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0531 YYY= -0.1130 ZZZ= 3.2775 XYY= 1.0220 XXY= -0.4190 XXZ= 5.1669 XZZ= 0.6116 YZZ= -0.0613 YYZ= -0.4306 XYZ= 1.6689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1197.0319 YYYY= -489.2068 ZZZZ= -155.7509 XXXY= 2.9865 XXXZ= -1.5099 YYYX= 18.2973 YYYZ= 0.0503 ZZZX= -0.4094 ZZZY= 0.0046 XXYY= -262.0576 XXZZ= -218.2365 YYZZ= -101.6124 XXYZ= -0.0743 YYXZ= -0.3473 ZZXY= 2.4109 N-N= 4.103349073191D+02 E-N=-3.164489205885D+03 KE= 9.870837635329D+02 Exact polarizability: 112.164 -18.156 90.732 0.073 0.048 59.217 Approx polarizability: 180.110 -57.823 151.219 -0.179 0.243 95.048 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132426 0.000127874 0.000178876 2 6 0.001701813 -0.000501152 -0.001339058 3 6 -0.001509717 -0.000578765 0.000026957 4 1 -0.000004859 -0.000024717 0.000136754 5 1 0.000180304 0.000030516 -0.000043469 6 1 0.000063669 0.000087353 -0.000093361 7 16 -0.001100894 0.000521415 0.000411870 8 1 0.000045048 0.000056847 0.000027577 9 1 0.000060379 0.000056771 -0.000031085 10 6 -0.000132064 0.000162875 -0.000171646 11 6 0.001738704 -0.000573682 0.001321421 12 1 -0.000012112 -0.000030480 -0.000140393 13 1 0.000177284 0.000023713 0.000048809 14 1 0.000098688 0.000082596 0.000095093 15 16 -0.001173816 0.000558836 -0.000428346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738704 RMS 0.000605343 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. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 410.3349073191 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 410.3349073191 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) = -991.700967219 A.U. after 10 cycles Convg = 0.6358D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 129 NOA= 35 NOB= 35 NVA= 94 NVB= 94 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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 87.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86819 -88.86760 -10.28077 -10.28020 -10.22354 Alpha occ. eigenvalues -- -10.20712 -10.19895 -7.93054 -7.93013 -5.89401 Alpha occ. eigenvalues -- -5.89362 -5.89358 -5.89305 -5.88512 -5.88480 Alpha occ. eigenvalues -- -0.86637 -0.81586 -0.72189 -0.71704 -0.70944 Alpha occ. eigenvalues -- -0.55808 -0.52627 -0.47264 -0.46650 -0.45517 Alpha occ. eigenvalues -- -0.43386 -0.42912 -0.40783 -0.37567 -0.37370 Alpha occ. eigenvalues -- -0.36285 -0.29867 -0.29685 -0.23089 -0.22692 Alpha virt. eigenvalues -- -0.09970 -0.06524 0.07388 0.08543 0.10271 Alpha virt. eigenvalues -- 0.11317 0.13727 0.14256 0.14948 0.15289 Alpha virt. eigenvalues -- 0.17161 0.17590 0.20389 0.21530 0.23260 Alpha virt. eigenvalues -- 0.24356 0.30661 0.34528 0.36694 0.39248 Alpha virt. eigenvalues -- 0.41411 0.42373 0.42630 0.44410 0.48973 Alpha virt. eigenvalues -- 0.51788 0.51959 0.53938 0.56045 0.58724 Alpha virt. eigenvalues -- 0.64228 0.64605 0.64626 0.66441 0.68332 Alpha virt. eigenvalues -- 0.71973 0.73276 0.75386 0.77494 0.78487 Alpha virt. eigenvalues -- 0.79079 0.79718 0.81697 0.84429 0.86868 Alpha virt. eigenvalues -- 0.87755 0.89245 0.90281 0.91754 0.94155 Alpha virt. eigenvalues -- 0.94354 0.97567 0.98270 0.99857 1.05840 Alpha virt. eigenvalues -- 1.09224 1.09751 1.20934 1.21617 1.30329 Alpha virt. eigenvalues -- 1.35163 1.37563 1.52606 1.56042 1.60020 Alpha virt. eigenvalues -- 1.76235 1.79053 1.82397 1.84814 1.91583 Alpha virt. eigenvalues -- 1.96612 1.97186 2.05919 2.07252 2.10484 Alpha virt. eigenvalues -- 2.13219 2.16034 2.17384 2.24844 2.32086 Alpha virt. eigenvalues -- 2.33175 2.45081 2.49167 2.56576 2.59073 Alpha virt. eigenvalues -- 2.63508 2.69039 3.93010 3.94258 4.08531 Alpha virt. eigenvalues -- 4.17413 4.32470 4.41579 4.43324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211117 0.356292 -0.071492 0.370678 0.356521 0.355087 2 C 0.356292 5.005550 0.325873 -0.030519 -0.028509 -0.029637 3 C -0.071492 0.325873 5.277238 0.004709 -0.002141 -0.002132 4 H 0.370678 -0.030519 0.004709 0.514978 -0.025000 -0.023016 5 H 0.356521 -0.028509 -0.002141 -0.025000 0.548765 -0.026246 6 H 0.355087 -0.029637 -0.002132 -0.023016 -0.026246 0.512011 7 S -0.087243 0.489559 -0.082464 0.003373 0.001232 0.002750 8 H -0.004048 -0.029251 0.356278 0.000157 0.002353 -0.000128 9 H 0.004537 -0.030265 0.358145 -0.000132 -0.000133 0.000133 10 C -0.000075 -0.005280 -0.068741 0.000010 -0.000007 0.000154 11 C -0.005261 -0.034166 0.326443 0.000015 0.000293 0.001349 12 H 0.000010 0.000024 0.004640 -0.000001 0.000000 -0.000004 13 H -0.000007 0.000306 -0.002449 0.000000 0.000001 -0.000002 14 H 0.000155 0.001105 -0.002276 -0.000004 -0.000002 -0.000054 15 S -0.004168 -0.004795 -0.084089 0.000070 0.000149 0.012342 7 8 9 10 11 12 1 C -0.087243 -0.004048 0.004537 -0.000075 -0.005261 0.000010 2 C 0.489559 -0.029251 -0.030265 -0.005280 -0.034166 0.000024 3 C -0.082464 0.356278 0.358145 -0.068741 0.326443 0.004640 4 H 0.003373 0.000157 -0.000132 0.000010 0.000015 -0.000001 5 H 0.001232 0.002353 -0.000133 -0.000007 0.000293 0.000000 6 H 0.002750 -0.000128 0.000133 0.000154 0.001349 -0.000004 7 S 15.773341 0.004591 -0.000903 -0.003366 -0.004760 0.000049 8 H 0.004591 0.549111 -0.033269 0.004488 -0.031092 -0.000133 9 H -0.000903 -0.033269 0.534449 -0.003811 -0.028168 0.000149 10 C -0.003366 0.004488 -0.003811 5.197541 0.359106 0.373090 11 C -0.004760 -0.031092 -0.028168 0.359106 5.000058 -0.031234 12 H 0.000049 -0.000133 0.000149 0.373090 -0.031234 0.504896 13 H 0.000103 -0.000139 0.002274 0.359077 -0.028064 -0.023763 14 H 0.011202 0.000132 -0.000144 0.357764 -0.030113 -0.022478 15 S 0.000399 -0.000667 0.004689 -0.084528 0.485325 0.002304 13 14 15 1 C -0.000007 0.000155 -0.004168 2 C 0.000306 0.001105 -0.004795 3 C -0.002449 -0.002276 -0.084089 4 H 0.000000 -0.000004 0.000070 5 H 0.000001 -0.000002 0.000149 6 H -0.000002 -0.000054 0.012342 7 S 0.000103 0.011202 0.000399 8 H -0.000139 0.000132 -0.000667 9 H 0.002274 -0.000144 0.004689 10 C 0.359077 0.357764 -0.084528 11 C -0.028064 -0.030113 0.485325 12 H -0.023763 -0.022478 0.002304 13 H 0.529974 -0.024786 0.001217 14 H -0.024786 0.502059 0.002704 15 S 0.001217 0.002704 15.802399 Mulliken atomic charges: 1 1 C -0.482103 2 C 0.013711 3 C -0.337541 4 H 0.184681 5 H 0.172722 6 H 0.197392 7 S -0.107863 8 H 0.181617 9 H 0.192448 10 C -0.485424 11 C 0.020268 12 H 0.192450 13 H 0.186259 14 H 0.204735 15 S -0.133352 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072691 2 C 0.013711 3 C 0.036524 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.107863 8 H 0.000000 9 H 0.000000 10 C 0.098020 11 C 0.020268 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S -0.133352 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.088674 2 C 0.521688 3 C -0.252408 4 H 0.018371 5 H 0.008383 6 H 0.059311 7 S -0.402345 8 H 0.004167 9 H 0.011708 10 C -0.105016 11 C 0.540202 12 H 0.025969 13 H 0.024486 14 H 0.066105 15 S -0.431946 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002610 2 C 0.521688 3 C -0.236532 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.402345 8 H 0.000000 9 H 0.000000 10 C 0.011544 11 C 0.540202 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S -0.431946 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1301.5542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0873 Y= -0.4358 Z= 1.5258 Tot= 1.5892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1900 YY= -53.8198 ZZ= -55.9116 XY= 5.5628 XZ= -0.0572 YZ= -0.0156 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2162 YY= 5.1540 ZZ= 3.0622 XY= 5.5628 XZ= -0.0572 YZ= -0.0156 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2247 YYY= -2.5028 ZZZ= 3.2757 XYY= -0.3372 XXY= -1.5437 XXZ= 5.1690 XZZ= 0.0919 YZZ= -0.5101 YYZ= -0.4333 XYZ= 1.6702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.9979 YYYY= -489.2171 ZZZZ= -155.7538 XXXY= 2.9852 XXXZ= -0.2260 YYYX= 18.2953 YYYZ= -0.0787 ZZZX= -0.1244 ZZZY= -0.1680 XXYY= -262.0584 XXZZ= -218.2363 YYZZ= -101.6136 XXYZ= 0.2347 YYXZ= -0.1722 ZZXY= 2.4104 N-N= 4.103349073191D+02 E-N=-3.164489526904D+03 KE= 9.870838513951D+02 Exact polarizability: 111.945 -18.165 90.745 -0.048 0.039 59.217 Approx polarizability: 179.639 -57.782 151.247 -0.193 0.148 95.046 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206369 0.000566120 0.000055628 2 6 0.000502195 -0.001229426 -0.000073323 3 6 0.000105067 0.000056879 0.000004797 4 1 0.000083277 -0.000089594 -0.000081245 5 1 0.000066716 0.000017250 0.000098877 6 1 -0.000074733 -0.000115082 -0.000085087 7 16 -0.000377676 0.000810608 0.000129001 8 1 -0.000063010 0.000035710 0.000089878 9 1 -0.000046060 0.000026010 -0.000083461 10 6 -0.000207600 0.000618721 -0.000082523 11 6 0.000524872 -0.001321808 0.000068394 12 1 0.000079764 -0.000097718 0.000081190 13 1 0.000063431 -0.000011881 -0.000074831 14 1 -0.000053404 -0.000131356 0.000093094 15 16 -0.000396472 0.000865567 -0.000140390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321808 RMS 0.000380011 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. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 410.3349073191 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 410.3349073191 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) = -991.700967199 A.U. after 10 cycles Convg = 0.6358D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 129 NOA= 35 NOB= 35 NVA= 94 NVB= 94 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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 9.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 87.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86818 -88.86760 -10.28077 -10.28020 -10.22354 Alpha occ. eigenvalues -- -10.20712 -10.19895 -7.93054 -7.93013 -5.89401 Alpha occ. eigenvalues -- -5.89362 -5.89358 -5.89305 -5.88512 -5.88480 Alpha occ. eigenvalues -- -0.86637 -0.81586 -0.72189 -0.71704 -0.70944 Alpha occ. eigenvalues -- -0.55808 -0.52627 -0.47264 -0.46650 -0.45517 Alpha occ. eigenvalues -- -0.43386 -0.42912 -0.40783 -0.37567 -0.37371 Alpha occ. eigenvalues -- -0.36285 -0.29867 -0.29685 -0.23089 -0.22692 Alpha virt. eigenvalues -- -0.09970 -0.06524 0.07388 0.08543 0.10271 Alpha virt. eigenvalues -- 0.11317 0.13727 0.14256 0.14948 0.15289 Alpha virt. eigenvalues -- 0.17161 0.17590 0.20389 0.21530 0.23260 Alpha virt. eigenvalues -- 0.24356 0.30661 0.34528 0.36694 0.39248 Alpha virt. eigenvalues -- 0.41411 0.42373 0.42630 0.44410 0.48973 Alpha virt. eigenvalues -- 0.51788 0.51959 0.53938 0.56045 0.58724 Alpha virt. eigenvalues -- 0.64228 0.64605 0.64626 0.66441 0.68331 Alpha virt. eigenvalues -- 0.71973 0.73276 0.75386 0.77494 0.78487 Alpha virt. eigenvalues -- 0.79079 0.79718 0.81697 0.84428 0.86868 Alpha virt. eigenvalues -- 0.87756 0.89245 0.90280 0.91754 0.94155 Alpha virt. eigenvalues -- 0.94353 0.97567 0.98270 0.99857 1.05840 Alpha virt. eigenvalues -- 1.09224 1.09751 1.20934 1.21617 1.30329 Alpha virt. eigenvalues -- 1.35163 1.37563 1.52606 1.56042 1.60020 Alpha virt. eigenvalues -- 1.76235 1.79053 1.82397 1.84814 1.91584 Alpha virt. eigenvalues -- 1.96612 1.97186 2.05919 2.07252 2.10484 Alpha virt. eigenvalues -- 2.13219 2.16034 2.17384 2.24844 2.32086 Alpha virt. eigenvalues -- 2.33175 2.45081 2.49167 2.56576 2.59073 Alpha virt. eigenvalues -- 2.63508 2.69039 3.93010 3.94258 4.08531 Alpha virt. eigenvalues -- 4.17413 4.32470 4.41580 4.43324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197536 0.359110 -0.068744 0.373090 0.359079 0.357764 2 C 0.359110 5.000056 0.326442 -0.031234 -0.028063 -0.030114 3 C -0.068744 0.326442 5.277238 0.004640 -0.002450 -0.002276 4 H 0.373090 -0.031234 0.004640 0.504896 -0.023764 -0.022477 5 H 0.359079 -0.028063 -0.002450 -0.023764 0.529976 -0.024787 6 H 0.357764 -0.030114 -0.002276 -0.022477 -0.024787 0.502060 7 S -0.084528 0.485325 -0.084088 0.002305 0.001218 0.002703 8 H -0.003812 -0.028168 0.358146 0.000149 0.002274 -0.000144 9 H 0.004488 -0.031091 0.356277 -0.000133 -0.000139 0.000132 10 C -0.000075 -0.005262 -0.071489 0.000010 -0.000007 0.000155 11 C -0.005279 -0.034166 0.325873 0.000024 0.000306 0.001106 12 H 0.000010 0.000015 0.004709 -0.000001 0.000000 -0.000004 13 H -0.000007 0.000293 -0.002140 0.000000 0.000001 -0.000002 14 H 0.000154 0.001349 -0.002132 -0.000004 -0.000002 -0.000054 15 S -0.003366 -0.004760 -0.082464 0.000049 0.000102 0.011201 7 8 9 10 11 12 1 C -0.084528 -0.003812 0.004488 -0.000075 -0.005279 0.000010 2 C 0.485325 -0.028168 -0.031091 -0.005262 -0.034166 0.000015 3 C -0.084088 0.358146 0.356277 -0.071489 0.325873 0.004709 4 H 0.002305 0.000149 -0.000133 0.000010 0.000024 -0.000001 5 H 0.001218 0.002274 -0.000139 -0.000007 0.000306 0.000000 6 H 0.002703 -0.000144 0.000132 0.000155 0.001106 -0.000004 7 S 15.802394 0.004689 -0.000667 -0.004169 -0.004794 0.000070 8 H 0.004689 0.534448 -0.033269 0.004537 -0.030266 -0.000132 9 H -0.000667 -0.033269 0.549111 -0.004048 -0.029251 0.000157 10 C -0.004169 0.004537 -0.004048 5.211123 0.356289 0.370679 11 C -0.004794 -0.030266 -0.029251 0.356289 5.005551 -0.030519 12 H 0.000070 -0.000132 0.000157 0.370679 -0.030519 0.514977 13 H 0.000149 -0.000133 0.002352 0.356521 -0.028510 -0.024999 14 H 0.012343 0.000133 -0.000128 0.355086 -0.029636 -0.023017 15 S 0.000399 -0.000903 0.004592 -0.087243 0.489559 0.003372 13 14 15 1 C -0.000007 0.000154 -0.003366 2 C 0.000293 0.001349 -0.004760 3 C -0.002140 -0.002132 -0.082464 4 H 0.000000 -0.000004 0.000049 5 H 0.000001 -0.000002 0.000102 6 H -0.000002 -0.000054 0.011201 7 S 0.000149 0.012343 0.000399 8 H -0.000133 0.000133 -0.000903 9 H 0.002352 -0.000128 0.004592 10 C 0.356521 0.355086 -0.087243 11 C -0.028510 -0.029636 0.489559 12 H -0.024999 -0.023017 0.003372 13 H 0.548762 -0.026245 0.001231 14 H -0.026245 0.512010 0.002751 15 S 0.001231 0.002751 15.773346 Mulliken atomic charges: 1 1 C -0.485420 2 C 0.020267 3 C -0.337541 4 H 0.192449 5 H 0.186256 6 H 0.204736 7 S -0.133350 8 H 0.192448 9 H 0.181617 10 C -0.482107 11 C 0.013712 12 H 0.184682 13 H 0.172726 14 H 0.197390 15 S -0.107865 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.098021 2 C 0.020267 3 C 0.036524 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.133350 8 H 0.000000 9 H 0.000000 10 C 0.072691 11 C 0.013712 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S -0.107865 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.105014 2 C 0.540196 3 C -0.252408 4 H 0.025970 5 H 0.024483 6 H 0.066105 7 S -0.431944 8 H 0.011707 9 H 0.004168 10 C -0.088676 11 C 0.521693 12 H 0.018370 13 H 0.008386 14 H 0.059311 15 S -0.402348 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011545 2 C 0.540196 3 C -0.236532 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.431944 8 H 0.000000 9 H 0.000000 10 C -0.002610 11 C 0.521693 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S -0.402348 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1301.5542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0873 Y= 0.4358 Z= 1.5258 Tot= 1.5892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1900 YY= -53.8198 ZZ= -55.9116 XY= 5.5628 XZ= 0.0570 YZ= 0.0155 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2162 YY= 5.1540 ZZ= 3.0622 XY= 5.5628 XZ= 0.0570 YZ= 0.0155 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2242 YYY= 2.5028 ZZZ= 3.2757 XYY= 0.3369 XXY= 1.5431 XXZ= 5.1689 XZZ= -0.0924 YZZ= 0.5100 YYZ= -0.4333 XYZ= 1.6702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.9978 YYYY= -489.2170 ZZZZ= -155.7538 XXXY= 2.9852 XXXZ= 0.2240 YYYX= 18.2953 YYYZ= 0.0789 ZZZX= 0.1249 ZZZY= 0.1685 XXYY= -262.0585 XXZZ= -218.2364 YYZZ= -101.6136 XXYZ= -0.2364 YYXZ= 0.1715 ZZXY= 2.4103 N-N= 4.103349073191D+02 E-N=-3.164489526944D+03 KE= 9.870838515022D+02 Exact polarizability: 111.945 -18.165 90.745 0.048 -0.039 59.217 Approx polarizability: 179.639 -57.783 151.247 0.193 -0.149 95.046 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205579 -0.000619178 -0.000084251 2 6 -0.000522637 0.001323222 0.000071203 3 6 -0.000106823 -0.000059437 0.000004810 4 1 -0.000079612 0.000097857 0.000081096 5 1 -0.000062625 0.000010563 -0.000074742 6 1 0.000053513 0.000132356 0.000093179 7 16 0.000395613 -0.000865574 -0.000140278 8 1 0.000046517 -0.000025506 -0.000083238 9 1 0.000063470 -0.000035194 0.000089660 10 6 0.000204084 -0.000566678 0.000057602 11 6 -0.000499894 0.001230900 -0.000076204 12 1 -0.000083037 0.000089747 -0.000081211 13 1 -0.000065913 -0.000018542 0.000098712 14 1 0.000074935 0.000116097 -0.000085239 15 16 0.000376830 -0.000810632 0.000128901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323222 RMS 0.000380101 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. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 410.3349073191 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 410.3349073191 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) = -991.699776520 A.U. after 9 cycles Convg = 0.5539D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 129 NOA= 35 NOB= 35 NVA= 94 NVB= 94 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 5.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 87.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86773 -88.86773 -10.28030 -10.28029 -10.22533 Alpha occ. eigenvalues -- -10.20252 -10.20252 -7.93014 -7.93014 -5.89362 Alpha occ. eigenvalues -- -5.89361 -5.89315 -5.89314 -5.88475 -5.88474 Alpha occ. eigenvalues -- -0.86669 -0.81562 -0.72047 -0.71844 -0.70953 Alpha occ. eigenvalues -- -0.55800 -0.52709 -0.47371 -0.46606 -0.45482 Alpha occ. eigenvalues -- -0.43313 -0.42926 -0.40788 -0.37514 -0.37413 Alpha occ. eigenvalues -- -0.36316 -0.29857 -0.29667 -0.23054 -0.22656 Alpha virt. eigenvalues -- -0.09968 -0.06514 0.07412 0.08519 0.10371 Alpha virt. eigenvalues -- 0.11008 0.13845 0.14101 0.14923 0.15263 Alpha virt. eigenvalues -- 0.17271 0.17644 0.20314 0.21604 0.23137 Alpha virt. eigenvalues -- 0.24310 0.30647 0.34473 0.36869 0.39366 Alpha virt. eigenvalues -- 0.41467 0.42439 0.42671 0.44445 0.48998 Alpha virt. eigenvalues -- 0.51694 0.51820 0.53956 0.56129 0.58753 Alpha virt. eigenvalues -- 0.64150 0.64635 0.64676 0.66454 0.68297 Alpha virt. eigenvalues -- 0.71954 0.73269 0.75355 0.77429 0.78493 Alpha virt. eigenvalues -- 0.79086 0.79719 0.81706 0.84359 0.86961 Alpha virt. eigenvalues -- 0.87530 0.89339 0.90310 0.91648 0.94180 Alpha virt. eigenvalues -- 0.94207 0.97893 0.98048 0.99923 1.05873 Alpha virt. eigenvalues -- 1.09220 1.09777 1.20904 1.21604 1.30272 Alpha virt. eigenvalues -- 1.35199 1.37507 1.52639 1.56026 1.59948 Alpha virt. eigenvalues -- 1.76229 1.79042 1.82362 1.84782 1.91585 Alpha virt. eigenvalues -- 1.96656 1.97084 2.05879 2.07277 2.10490 Alpha virt. eigenvalues -- 2.13254 2.16029 2.17396 2.24850 2.32062 Alpha virt. eigenvalues -- 2.33155 2.45042 2.49148 2.56565 2.59054 Alpha virt. eigenvalues -- 2.63494 2.68970 3.93028 3.94286 4.08530 Alpha virt. eigenvalues -- 4.17452 4.32447 4.41603 4.43230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203804 0.357026 -0.070860 0.372959 0.356501 0.357256 2 C 0.357026 5.005558 0.325969 -0.030602 -0.028819 -0.029998 3 C -0.070860 0.325969 5.282720 0.004638 -0.002354 -0.002067 4 H 0.372959 -0.030602 0.004638 0.502466 -0.024525 -0.022012 5 H 0.356501 -0.028819 -0.002354 -0.024525 0.548868 -0.025904 6 H 0.357256 -0.029998 -0.002067 -0.022012 -0.025904 0.503188 7 S -0.085116 0.488160 -0.084043 0.002744 0.001112 0.002709 8 H -0.003979 -0.028568 0.355145 0.000150 0.002409 -0.000137 9 H 0.004610 -0.030720 0.355145 -0.000133 -0.000143 0.000134 10 C -0.000076 -0.005258 -0.070857 0.000010 -0.000007 0.000152 11 C -0.005257 -0.034784 0.325970 0.000021 0.000304 0.001235 12 H 0.000010 0.000021 0.004638 -0.000001 0.000000 -0.000004 13 H -0.000007 0.000304 -0.002354 0.000000 0.000001 -0.000002 14 H 0.000152 0.001235 -0.002067 -0.000004 -0.000002 -0.000053 15 S -0.003634 -0.004831 -0.084044 0.000063 0.000120 0.011610 7 8 9 10 11 12 1 C -0.085116 -0.003979 0.004610 -0.000076 -0.005257 0.000010 2 C 0.488160 -0.028568 -0.030720 -0.005258 -0.034784 0.000021 3 C -0.084043 0.355145 0.355145 -0.070857 0.325970 0.004638 4 H 0.002744 0.000150 -0.000133 0.000010 0.000021 -0.000001 5 H 0.001112 0.002409 -0.000143 -0.000007 0.000304 0.000000 6 H 0.002709 -0.000137 0.000134 0.000152 0.001235 -0.000004 7 S 15.781816 0.004679 -0.000604 -0.003635 -0.004830 0.000063 8 H 0.004679 0.551039 -0.034335 0.004610 -0.030720 -0.000133 9 H -0.000604 -0.034335 0.551039 -0.003979 -0.028568 0.000150 10 C -0.003635 0.004610 -0.003979 5.203810 0.357022 0.372960 11 C -0.004830 -0.030720 -0.028568 0.357022 5.005559 -0.030602 12 H 0.000063 -0.000133 0.000150 0.372960 -0.030602 0.502464 13 H 0.000120 -0.000144 0.002408 0.356500 -0.028820 -0.024524 14 H 0.011611 0.000134 -0.000137 0.357256 -0.029998 -0.022013 15 S 0.000353 -0.000604 0.004679 -0.085116 0.488159 0.002744 13 14 15 1 C -0.000007 0.000152 -0.003634 2 C 0.000304 0.001235 -0.004831 3 C -0.002354 -0.002067 -0.084044 4 H 0.000000 -0.000004 0.000063 5 H 0.000001 -0.000002 0.000120 6 H -0.000002 -0.000053 0.011610 7 S 0.000120 0.011611 0.000353 8 H -0.000144 0.000134 -0.000604 9 H 0.002408 -0.000137 0.004679 10 C 0.356500 0.357256 -0.085116 11 C -0.028820 -0.029998 0.488159 12 H -0.024524 -0.022013 0.002744 13 H 0.548865 -0.025903 0.001111 14 H -0.025903 0.503189 0.002710 15 S 0.001111 0.002710 15.781821 Mulliken atomic charges: 1 1 C -0.483387 2 C 0.015307 3 C -0.335580 4 H 0.194226 5 H 0.172440 6 H 0.203891 7 S -0.115140 8 H 0.180454 9 H 0.180454 10 C -0.483391 11 C 0.015308 12 H 0.194228 13 H 0.172444 14 H 0.203889 15 S -0.115142 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.087170 2 C 0.015307 3 C 0.025328 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.115140 8 H 0.000000 9 H 0.000000 10 C 0.087169 11 C 0.015308 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S -0.115142 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.095720 2 C 0.527032 3 C -0.247856 4 H 0.026269 5 H 0.010720 6 H 0.064271 7 S -0.411277 8 H 0.002634 9 H 0.002634 10 C -0.095722 11 C 0.527037 12 H 0.026268 13 H 0.010722 14 H 0.064269 15 S -0.411280 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005538 2 C 0.527032 3 C -0.242588 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.411277 8 H 0.000000 9 H 0.000000 10 C 0.005538 11 C 0.527037 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S -0.411280 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1301.4460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.2413 Tot= 1.2413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9506 YY= -53.8418 ZZ= -55.9834 XY= 5.5024 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0254 YY= 5.0835 ZZ= 2.9419 XY= 5.5024 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0000 ZZZ= 2.4878 XYY= -0.0001 XXY= -0.0003 XXZ= 4.2669 XZZ= -0.0003 YZZ= 0.0000 YYZ= -1.1475 XYZ= 1.5098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1194.2399 YYYY= -489.6684 ZZZZ= -156.3511 XXXY= 2.7791 XXXZ= -0.0010 YYYX= 17.9283 YYYZ= 0.0001 ZZZX= 0.0003 ZZZY= 0.0003 XXYY= -261.6827 XXZZ= -217.7319 YYZZ= -101.7450 XXYZ= -0.0008 YYXZ= -0.0003 ZZXY= 2.3710 N-N= 4.103349073191D+02 E-N=-3.164491334368D+03 KE= 9.870848492760D+02 Exact polarizability: 111.872 -18.217 90.771 0.000 0.000 59.286 Approx polarizability: 179.703 -57.991 151.388 0.000 0.000 95.167 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060850 -0.000069469 -0.000185489 2 6 0.000528797 -0.000086254 -0.000014370 3 6 -0.000000875 -0.000001284 -0.000129256 4 1 -0.000142750 -0.000003727 -0.000044934 5 1 0.000011687 0.000070321 0.000093860 6 1 0.000089305 0.000032948 -0.000149466 7 16 -0.000161658 0.000116291 0.000380339 8 1 -0.000037867 0.000126230 -0.000014570 9 1 0.000038323 -0.000125719 -0.000014789 10 6 0.000058700 0.000068926 -0.000183633 11 6 -0.000526521 0.000087720 -0.000017219 12 1 0.000142948 0.000003869 -0.000044835 13 1 -0.000010936 -0.000071619 0.000093713 14 1 -0.000089109 -0.000031923 -0.000149594 15 16 0.000160806 -0.000116310 0.000380242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528797 RMS 0.000164177 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. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 410.3349073191 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 410.3349073191 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) = -991.702045342 A.U. after 9 cycles Convg = 0.5516D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 129 NOA= 35 NOB= 35 NVA= 94 NVB= 94 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 5.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 87.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86805 -88.86804 -10.28069 -10.28068 -10.22175 Alpha occ. eigenvalues -- -10.20354 -10.20354 -7.93052 -7.93052 -5.89401 Alpha occ. eigenvalues -- -5.89401 -5.89348 -5.89348 -5.88517 -5.88517 Alpha occ. eigenvalues -- -0.86601 -0.81606 -0.72108 -0.71740 -0.70986 Alpha occ. eigenvalues -- -0.55806 -0.52552 -0.47157 -0.46644 -0.45497 Alpha occ. eigenvalues -- -0.43383 -0.43008 -0.40806 -0.37497 -0.37494 Alpha occ. eigenvalues -- -0.36257 -0.29863 -0.29721 -0.23122 -0.22728 Alpha virt. eigenvalues -- -0.09971 -0.06535 0.07400 0.08553 0.10517 Alpha virt. eigenvalues -- 0.11292 0.13800 0.14330 0.15066 0.15321 Alpha virt. eigenvalues -- 0.17010 0.17374 0.20449 0.21506 0.23370 Alpha virt. eigenvalues -- 0.24352 0.30674 0.34579 0.36532 0.39133 Alpha virt. eigenvalues -- 0.41356 0.42314 0.42588 0.44358 0.48979 Alpha virt. eigenvalues -- 0.51931 0.52045 0.53934 0.55953 0.58684 Alpha virt. eigenvalues -- 0.64308 0.64526 0.64622 0.66469 0.68315 Alpha virt. eigenvalues -- 0.72013 0.73258 0.75417 0.77555 0.78483 Alpha virt. eigenvalues -- 0.79070 0.79719 0.81690 0.84512 0.87023 Alpha virt. eigenvalues -- 0.87752 0.89310 0.90119 0.91814 0.94276 Alpha virt. eigenvalues -- 0.94346 0.97791 0.97977 0.99748 1.05800 Alpha virt. eigenvalues -- 1.09226 1.09724 1.20970 1.21628 1.30384 Alpha virt. eigenvalues -- 1.35135 1.37612 1.52582 1.56049 1.60089 Alpha virt. eigenvalues -- 1.76244 1.79074 1.82423 1.84852 1.91579 Alpha virt. eigenvalues -- 1.96635 1.97217 2.05960 2.07253 2.10450 Alpha virt. eigenvalues -- 2.13229 2.16010 2.17380 2.24831 2.32146 Alpha virt. eigenvalues -- 2.33148 2.45124 2.49181 2.56596 2.59088 Alpha virt. eigenvalues -- 2.63518 2.69105 3.92993 3.94230 4.08539 Alpha virt. eigenvalues -- 4.17375 4.32492 4.41556 4.43409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204264 0.358679 -0.069331 0.370836 0.359143 0.355710 2 C 0.358679 4.999802 0.326235 -0.031181 -0.027760 -0.029771 3 C -0.069331 0.326235 5.272109 0.004710 -0.002248 -0.002344 4 H 0.370836 -0.031181 0.004710 0.517447 -0.024230 -0.023495 5 H 0.359143 -0.027760 -0.002248 -0.024230 0.529842 -0.025119 6 H 0.355710 -0.029771 -0.002344 -0.023495 -0.025119 0.510814 7 S -0.086636 0.486770 -0.082527 0.002918 0.001335 0.002741 8 H -0.003880 -0.028830 0.359201 0.000156 0.002221 -0.000136 9 H 0.004419 -0.030626 0.359201 -0.000132 -0.000129 0.000132 10 C -0.000075 -0.005289 -0.069328 0.000010 -0.000007 0.000157 11 C -0.005289 -0.033522 0.326236 0.000019 0.000296 0.001222 12 H 0.000010 0.000019 0.004710 -0.000001 0.000000 -0.000004 13 H -0.000007 0.000296 -0.002247 0.000000 0.000001 -0.000002 14 H 0.000157 0.001222 -0.002344 -0.000004 -0.000002 -0.000054 15 S -0.003886 -0.004729 -0.082528 0.000056 0.000130 0.011904 7 8 9 10 11 12 1 C -0.086636 -0.003880 0.004419 -0.000075 -0.005289 0.000010 2 C 0.486770 -0.028830 -0.030626 -0.005289 -0.033522 0.000019 3 C -0.082527 0.359201 0.359201 -0.069328 0.326236 0.004710 4 H 0.002918 0.000156 -0.000132 0.000010 0.000019 -0.000001 5 H 0.001335 0.002221 -0.000129 -0.000007 0.000296 0.000000 6 H 0.002741 -0.000136 0.000132 0.000157 0.001222 -0.000004 7 S 15.793915 0.004603 -0.000964 -0.003887 -0.004728 0.000056 8 H 0.004603 0.532594 -0.032220 0.004419 -0.030627 -0.000132 9 H -0.000964 -0.032220 0.532594 -0.003879 -0.028831 0.000156 10 C -0.003887 0.004419 -0.003879 5.204270 0.358675 0.370836 11 C -0.004728 -0.030627 -0.028831 0.358675 4.999803 -0.031181 12 H 0.000056 -0.000132 0.000156 0.370836 -0.031181 0.517448 13 H 0.000130 -0.000129 0.002220 0.359142 -0.027761 -0.024230 14 H 0.011905 0.000132 -0.000136 0.355710 -0.029771 -0.023496 15 S 0.000445 -0.000964 0.004603 -0.086635 0.486770 0.002917 13 14 15 1 C -0.000007 0.000157 -0.003886 2 C 0.000296 0.001222 -0.004729 3 C -0.002247 -0.002344 -0.082528 4 H 0.000000 -0.000004 0.000056 5 H 0.000001 -0.000002 0.000130 6 H -0.000002 -0.000054 0.011904 7 S 0.000130 0.011905 0.000445 8 H -0.000129 0.000132 -0.000964 9 H 0.002220 -0.000136 0.004603 10 C 0.359142 0.355710 -0.086635 11 C -0.027761 -0.029771 0.486770 12 H -0.024230 -0.023496 0.002917 13 H 0.529840 -0.025118 0.001334 14 H -0.025118 0.510812 0.002742 15 S 0.001334 0.002742 15.793919 Mulliken atomic charges: 1 1 C -0.484116 2 C 0.018686 3 C -0.339503 4 H 0.182892 5 H 0.186527 6 H 0.198246 7 S -0.126075 8 H 0.193592 9 H 0.193592 10 C -0.484120 11 C 0.018688 12 H 0.182892 13 H 0.186531 14 H 0.198246 15 S -0.126078 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.083549 2 C 0.018686 3 C 0.047681 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.126075 8 H 0.000000 9 H 0.000000 10 C 0.083549 11 C 0.018688 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S -0.126078 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.097780 2 C 0.534842 3 C -0.257042 4 H 0.018044 5 H 0.022093 6 H 0.061078 7 S -0.422997 8 H 0.013240 9 H 0.013241 10 C -0.097782 11 C 0.534848 12 H 0.018042 13 H 0.022096 14 H 0.061078 15 S -0.423000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003434 2 C 0.534842 3 C -0.230562 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.422997 8 H 0.000000 9 H 0.000000 10 C 0.003434 11 C 0.534848 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S -0.423000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1301.6617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8101 Tot= 1.8101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.4287 YY= -53.7968 ZZ= -55.8403 XY= 5.6215 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4068 YY= 5.2252 ZZ= 3.1816 XY= 5.6215 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0000 ZZZ= 4.0626 XYY= -0.0001 XXY= -0.0004 XXZ= 6.0715 XZZ= -0.0002 YZZ= 0.0000 YYZ= 0.2796 XYZ= 1.8313 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1199.7403 YYYY= -488.7453 ZZZZ= -155.1617 XXXY= 3.1792 XXXZ= -0.0010 YYYX= 18.6554 YYYZ= 0.0001 ZZZX= 0.0002 ZZZY= 0.0002 XXYY= -262.4276 XXZZ= -218.7419 YYZZ= -101.4818 XXYZ= -0.0009 YYXZ= -0.0004 ZZXY= 2.4480 N-N= 4.103349073191D+02 E-N=-3.164487813477D+03 KE= 9.870828953588D+02 Exact polarizability: 112.018 -18.121 90.694 0.000 0.000 59.149 Approx polarizability: 179.582 -57.582 151.055 0.000 0.000 94.930 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048048 0.000033793 0.000165028 2 6 -0.000539717 0.000152820 0.000017418 3 6 -0.000000884 -0.000001274 0.000138429 4 1 0.000143422 0.000008809 0.000036123 5 1 -0.000006663 -0.000062608 -0.000070091 6 1 -0.000099376 -0.000025057 0.000151824 7 16 0.000171109 -0.000133347 -0.000400891 8 1 0.000018830 -0.000117233 0.000032132 9 1 -0.000018368 0.000117741 0.000031910 10 6 -0.000050207 -0.000034262 0.000166880 11 6 0.000541983 -0.000151404 0.000014577 12 1 -0.000143228 -0.000008659 0.000036148 13 1 0.000007524 0.000061296 -0.000070199 14 1 0.000099489 0.000026049 0.000151717 15 16 -0.000171962 0.000133336 -0.000401006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541983 RMS 0.000169189 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= 2 J= 1 Difference= 3.6939122304D-03 Isotropic polarizability= 87.32 Bohr**3. 1 2 3 1 0.112018D+03 2 -0.181674D+02 0.907375D+02 3 -0.145667D-03 -0.631873D-04 0.592164D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.1731890605D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 45 D= 5.0792501608D-03 Max difference in off-diagonal hyperpolarizabilities= 1.2079434306D-01 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.138881D-01 K= 2 block: 1 2 1 -0.341146D-02 2 -0.298350D-03 0.307096D-02 K= 3 block: 1 2 3 1 -0.387744D+02 2 -0.252892D+02 0.204734D+02 3 -0.503060D-02 -0.275169D-03 0.362374D+02 Full mass-weighted force constant matrix: Low frequencies --- -20.4516 -12.5969 -9.8415 -0.0046 -0.0042 -0.0040 Low frequencies --- 42.5154 90.2678 148.6400 Diagonal vibrational polarizability: 24.1189033 9.0608138 61.2470974 Diagonal vibrational hyperpolarizability: 0.0149783 0.0045695 733.1325932 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 -- 42.5061 90.1791 148.6399 Red. masses -- 6.1232 4.2684 2.8447 Frc consts -- 0.0065 0.0205 0.0370 IR Inten -- 3.9933 6.5227 0.0051 Raman Activ -- 3.4253 1.0161 0.6024 Depolar (P) -- 0.7446 0.7500 0.7403 Depolar (U) -- 0.8536 0.8571 0.8508 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.26 -0.23 -0.06 -0.07 0.16 0.04 0.09 2 6 -0.03 0.04 0.07 -0.04 -0.05 -0.02 0.07 0.01 -0.04 3 6 0.00 0.00 0.08 0.03 -0.19 0.00 0.00 0.00 -0.12 4 1 0.05 0.15 0.30 -0.30 0.01 -0.12 0.38 0.11 0.33 5 1 0.05 -0.04 0.34 -0.23 -0.01 -0.10 -0.13 -0.03 0.19 6 1 0.05 0.16 0.29 -0.29 -0.17 0.00 0.26 0.04 -0.18 7 16 -0.14 0.03 -0.17 0.12 0.09 0.02 0.11 0.03 0.00 8 1 -0.03 -0.01 0.08 0.08 -0.28 0.15 0.01 0.00 -0.11 9 1 0.03 0.01 0.08 0.08 -0.28 -0.15 -0.01 0.00 -0.11 10 6 -0.04 -0.08 0.26 -0.23 -0.06 0.07 -0.16 -0.04 0.09 11 6 0.03 -0.04 0.07 -0.04 -0.05 0.02 -0.07 -0.01 -0.04 12 1 -0.05 -0.15 0.30 -0.30 0.01 0.12 -0.38 -0.11 0.33 13 1 -0.05 0.04 0.34 -0.23 -0.01 0.10 0.13 0.03 0.19 14 1 -0.05 -0.16 0.29 -0.29 -0.17 0.00 -0.26 -0.04 -0.18 15 16 0.14 -0.03 -0.17 0.12 0.09 -0.02 -0.11 -0.03 0.00 4 5 6 A A A Frequencies -- 171.3784 173.0549 289.4222 Red. masses -- 1.0258 1.1776 4.5804 Frc consts -- 0.0178 0.0208 0.2261 IR Inten -- 0.4981 0.7749 0.6175 Raman Activ -- 0.5457 1.1217 11.1178 Depolar (P) -- 0.7500 0.5856 0.4614 Depolar (U) -- 0.8571 0.7386 0.6314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 -0.01 -0.03 0.16 0.15 -0.11 2 6 -0.01 0.00 -0.01 -0.01 0.01 0.02 -0.05 0.16 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.08 4 1 -0.24 -0.06 -0.26 0.19 0.04 0.22 0.22 -0.03 -0.10 5 1 0.43 -0.06 -0.04 -0.46 0.08 0.00 0.27 0.16 -0.13 6 1 -0.09 0.14 0.39 0.05 -0.16 -0.40 0.23 0.32 -0.14 7 16 0.00 0.00 0.01 -0.04 -0.01 0.00 -0.13 0.04 0.09 8 1 0.00 0.01 0.00 -0.01 0.00 0.03 -0.17 -0.06 -0.08 9 1 0.00 0.01 0.00 0.01 0.00 0.03 0.17 0.06 -0.08 10 6 0.00 0.00 -0.01 0.04 0.01 -0.03 -0.16 -0.15 -0.11 11 6 -0.01 0.00 0.01 0.01 -0.01 0.02 0.05 -0.16 -0.05 12 1 -0.24 -0.06 0.26 -0.19 -0.04 0.22 -0.22 0.03 -0.10 13 1 0.43 -0.06 0.04 0.46 -0.08 0.00 -0.27 -0.16 -0.13 14 1 -0.09 0.14 -0.39 -0.05 0.16 -0.40 -0.23 -0.32 -0.14 15 16 0.00 0.00 -0.01 0.04 0.01 0.00 0.13 -0.04 0.09 7 8 9 A A A Frequencies -- 364.5609 384.4456 415.8654 Red. masses -- 3.4718 3.3787 2.0324 Frc consts -- 0.2719 0.2942 0.2071 IR Inten -- 0.0235 1.1618 0.7363 Raman Activ -- 2.4230 0.3669 0.2851 Depolar (P) -- 0.7076 0.7500 0.7500 Depolar (U) -- 0.8288 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.09 -0.09 -0.14 0.11 0.05 -0.05 -0.05 0.05 2 6 0.02 -0.02 0.16 0.14 0.08 0.01 -0.01 -0.06 -0.02 3 6 0.00 0.00 0.21 0.16 0.08 0.00 -0.10 0.19 0.00 4 1 0.16 -0.37 -0.14 -0.27 0.36 -0.02 -0.07 0.06 0.06 5 1 0.19 0.12 -0.24 -0.23 0.13 0.06 -0.08 -0.12 0.10 6 1 0.18 -0.07 -0.19 -0.26 -0.14 0.16 -0.07 -0.07 0.09 7 16 0.02 0.08 -0.06 -0.01 -0.10 0.02 0.06 0.00 -0.03 8 1 0.02 0.01 0.21 0.14 0.06 0.02 -0.18 0.45 -0.40 9 1 -0.02 -0.01 0.21 0.14 0.06 -0.02 -0.18 0.45 0.40 10 6 -0.13 0.09 -0.09 -0.14 0.11 -0.05 -0.05 -0.05 -0.05 11 6 -0.02 0.02 0.16 0.14 0.08 -0.01 -0.01 -0.06 0.02 12 1 -0.16 0.37 -0.14 -0.27 0.36 0.02 -0.07 0.06 -0.06 13 1 -0.19 -0.12 -0.24 -0.23 0.13 -0.06 -0.08 -0.12 -0.10 14 1 -0.18 0.07 -0.19 -0.26 -0.14 -0.16 -0.07 -0.07 -0.09 15 16 -0.02 -0.08 -0.06 -0.01 -0.10 -0.02 0.06 0.00 0.03 10 11 12 A A A Frequencies -- 459.8560 550.9566 728.5332 Red. masses -- 3.2002 3.6860 3.8375 Frc consts -- 0.3987 0.6592 1.2001 IR Inten -- 12.2641 1.8485 2.3499 Raman Activ -- 3.5380 11.2801 20.3169 Depolar (P) -- 0.7500 0.1199 0.1706 Depolar (U) -- 0.8571 0.2142 0.2915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.02 0.00 0.16 -0.02 -0.03 0.16 -0.05 2 6 0.11 0.01 0.27 0.20 0.12 0.14 -0.11 -0.01 -0.08 3 6 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.33 4 1 -0.13 -0.23 -0.20 -0.17 0.19 -0.20 0.13 0.13 0.09 5 1 0.03 0.26 -0.25 -0.05 0.43 -0.19 0.05 -0.07 0.08 6 1 -0.08 -0.30 -0.02 -0.14 -0.19 0.02 0.10 0.47 -0.10 7 16 -0.02 0.03 -0.04 0.03 -0.08 -0.03 0.07 -0.06 -0.02 8 1 -0.24 0.01 -0.09 -0.05 -0.03 0.03 -0.06 0.00 0.30 9 1 -0.24 0.01 0.09 0.05 0.03 0.03 0.06 -0.01 0.30 10 6 0.00 -0.07 0.02 0.00 -0.16 -0.02 0.03 -0.16 -0.05 11 6 0.11 0.01 -0.27 -0.20 -0.12 0.14 0.11 0.01 -0.08 12 1 -0.13 -0.23 0.20 0.17 -0.19 -0.20 -0.13 -0.13 0.09 13 1 0.03 0.26 0.25 0.05 -0.43 -0.19 -0.05 0.07 0.08 14 1 -0.08 -0.30 0.02 0.14 0.19 0.02 -0.10 -0.47 -0.10 15 16 -0.02 0.03 0.04 -0.03 0.08 -0.03 -0.07 0.06 -0.02 13 14 15 A A A Frequencies -- 735.2274 930.1949 964.5225 Red. masses -- 4.2754 1.6675 1.7048 Frc consts -- 1.3617 0.8501 0.9344 IR Inten -- 1.0883 4.3828 0.0052 Raman Activ -- 1.7539 1.9292 4.6925 Depolar (P) -- 0.7500 0.7500 0.7408 Depolar (U) -- 0.8571 0.8571 0.8511 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.21 0.04 0.03 -0.07 -0.01 0.06 -0.06 -0.06 2 6 0.05 -0.02 -0.04 0.02 0.05 -0.02 0.09 0.04 -0.05 3 6 0.31 0.09 0.00 -0.13 0.14 0.00 0.00 0.00 0.11 4 1 -0.01 -0.06 0.06 -0.05 0.14 -0.02 -0.03 0.44 -0.01 5 1 -0.06 -0.31 0.12 -0.08 -0.13 0.06 -0.13 -0.34 0.17 6 1 -0.04 -0.25 0.12 -0.06 -0.20 0.12 -0.08 -0.18 0.21 7 16 -0.09 0.08 0.04 0.01 -0.01 -0.01 -0.02 0.02 0.01 8 1 0.37 0.18 -0.08 0.01 -0.22 0.56 -0.14 -0.05 0.12 9 1 0.37 0.18 0.08 0.01 -0.22 -0.56 0.14 0.05 0.12 10 6 0.01 -0.21 -0.04 0.03 -0.07 0.01 -0.06 0.06 -0.06 11 6 0.05 -0.02 0.04 0.02 0.05 0.02 -0.09 -0.04 -0.05 12 1 -0.01 -0.06 -0.06 -0.05 0.14 0.02 0.03 -0.44 -0.01 13 1 -0.06 -0.31 -0.12 -0.08 -0.13 -0.06 0.13 0.34 0.17 14 1 -0.04 -0.25 -0.12 -0.06 -0.20 -0.12 0.08 0.18 0.21 15 16 -0.09 0.08 -0.04 0.01 -0.01 0.01 0.02 -0.02 0.01 16 17 18 A A A Frequencies -- 974.5927 1009.2525 1042.1668 Red. masses -- 2.1948 1.4566 1.7159 Frc consts -- 1.2283 0.8742 1.0980 IR Inten -- 74.0431 5.2628 0.1625 Raman Activ -- 2.2076 0.8696 8.9334 Depolar (P) -- 0.7500 0.7500 0.5929 Depolar (U) -- 0.8571 0.8571 0.7444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.04 -0.01 -0.10 0.08 0.02 0.07 2 6 -0.10 0.02 0.09 0.07 0.02 0.05 -0.06 -0.04 -0.11 3 6 0.13 0.16 0.00 -0.02 -0.04 0.00 0.00 0.00 0.07 4 1 0.13 -0.37 0.14 0.13 0.22 0.14 -0.18 0.04 -0.20 5 1 0.13 -0.06 0.00 0.03 -0.46 0.19 -0.11 0.39 -0.14 6 1 0.09 0.38 -0.13 0.02 0.32 0.07 -0.06 -0.44 0.01 7 16 0.03 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.01 0.01 8 1 0.13 -0.04 0.27 -0.18 -0.04 -0.07 0.04 0.03 0.05 9 1 0.13 -0.04 -0.27 -0.18 -0.04 0.07 -0.04 -0.03 0.05 10 6 -0.09 -0.01 -0.02 -0.04 -0.01 0.10 -0.08 -0.02 0.07 11 6 -0.10 0.02 -0.09 0.07 0.02 -0.05 0.06 0.04 -0.11 12 1 0.13 -0.37 -0.14 0.13 0.22 -0.14 0.18 -0.04 -0.20 13 1 0.13 -0.06 0.00 0.03 -0.46 -0.19 0.11 -0.39 -0.14 14 1 0.09 0.38 0.13 0.02 0.32 -0.07 0.06 0.44 0.01 15 16 0.03 -0.03 0.02 -0.01 0.01 0.00 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 1086.3234 1173.3292 1224.9987 Red. masses -- 1.7944 2.7207 2.6779 Frc consts -- 1.2477 2.2068 2.3676 IR Inten -- 3.3127 107.6398 4.1197 Raman Activ -- 18.5528 1.1344 2.3258 Depolar (P) -- 0.4651 0.7500 0.5328 Depolar (U) -- 0.6349 0.8571 0.6952 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.04 0.09 0.07 -0.07 -0.07 -0.04 0.07 2 6 0.06 -0.14 0.02 -0.13 -0.15 0.12 0.16 0.09 -0.15 3 6 0.00 0.00 -0.01 0.10 0.06 0.00 0.00 0.00 0.11 4 1 0.00 0.25 -0.01 -0.09 0.55 -0.11 0.06 -0.44 0.08 5 1 0.00 -0.01 0.02 -0.19 -0.02 0.05 0.18 0.04 -0.05 6 1 0.00 0.10 -0.01 -0.06 -0.08 0.17 0.06 0.05 -0.18 7 16 -0.03 0.03 0.01 0.01 0.00 0.00 -0.02 0.01 0.01 8 1 0.60 0.20 0.01 0.13 0.01 0.09 0.34 0.11 0.13 9 1 -0.60 -0.20 0.01 0.13 0.01 -0.09 -0.34 -0.11 0.13 10 6 -0.01 -0.08 -0.04 0.09 0.07 0.07 0.07 0.04 0.07 11 6 -0.06 0.14 0.02 -0.13 -0.15 -0.12 -0.16 -0.09 -0.15 12 1 0.00 -0.25 -0.01 -0.09 0.55 0.11 -0.06 0.44 0.08 13 1 0.00 0.01 0.02 -0.19 -0.02 -0.05 -0.18 -0.04 -0.05 14 1 0.00 -0.10 -0.01 -0.06 -0.09 -0.17 -0.06 -0.05 -0.18 15 16 0.03 -0.03 0.01 0.01 0.00 0.00 0.02 -0.01 0.01 22 23 24 A A A Frequencies -- 1276.8226 1300.4454 1348.2152 Red. masses -- 2.2428 1.7357 1.9168 Frc consts -- 2.1542 1.7295 2.0528 IR Inten -- 186.5430 69.7685 7.5547 Raman Activ -- 5.2400 3.4080 14.9561 Depolar (P) -- 0.7500 0.7500 0.1999 Depolar (U) -- 0.8571 0.8571 0.3331 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.00 0.02 -0.04 -0.02 0.04 -0.03 -0.02 2 6 -0.12 0.15 -0.01 -0.05 0.12 0.06 -0.10 0.15 0.03 3 6 0.14 -0.04 0.00 -0.09 -0.10 0.00 0.00 0.00 -0.02 4 1 -0.05 0.02 -0.07 0.03 0.05 0.02 0.03 -0.02 -0.01 5 1 -0.16 -0.07 0.06 -0.07 -0.06 0.02 -0.14 -0.09 0.07 6 1 -0.04 -0.15 0.13 -0.03 -0.02 0.12 -0.07 -0.10 0.18 7 16 0.02 -0.02 -0.01 0.02 -0.02 -0.01 0.02 -0.02 -0.01 8 1 -0.55 -0.13 -0.20 0.59 0.26 -0.15 0.59 0.18 0.02 9 1 -0.55 -0.13 0.20 0.59 0.26 0.15 -0.59 -0.18 0.02 10 6 0.05 -0.05 0.00 0.02 -0.04 0.02 -0.04 0.03 -0.02 11 6 -0.12 0.15 0.01 -0.05 0.12 -0.06 0.10 -0.15 0.03 12 1 -0.05 0.02 0.07 0.03 0.05 -0.02 -0.03 0.02 -0.01 13 1 -0.16 -0.07 -0.06 -0.07 -0.06 -0.02 0.14 0.09 0.07 14 1 -0.04 -0.15 -0.13 -0.03 -0.02 -0.12 0.07 0.10 0.18 15 16 0.02 -0.02 0.01 0.02 -0.02 0.01 -0.02 0.02 -0.01 25 26 27 A A A Frequencies -- 1418.9095 1420.2759 1495.3002 Red. masses -- 1.2360 1.2198 1.0577 Frc consts -- 1.4662 1.4497 1.3934 IR Inten -- 0.5623 33.8193 2.4673 Raman Activ -- 32.7487 0.1492 40.9878 Depolar (P) -- 0.5788 0.7500 0.7130 Depolar (U) -- 0.7332 0.8571 0.8325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.01 0.00 0.10 -0.02 -0.03 -0.01 -0.01 2 6 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.02 0.01 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 4 1 -0.08 0.30 0.05 0.08 -0.30 -0.05 0.22 0.23 0.31 5 1 -0.13 0.35 -0.23 0.11 -0.35 0.24 0.38 0.09 -0.16 6 1 0.13 0.42 0.09 -0.14 -0.42 -0.08 -0.09 -0.22 0.00 7 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.01 0.00 0.04 0.01 0.00 -0.02 0.16 -0.21 9 1 -0.03 -0.01 0.00 0.04 0.01 0.00 0.02 -0.16 -0.21 10 6 0.00 0.10 0.01 0.00 0.10 0.02 0.03 0.01 -0.01 11 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.00 12 1 0.08 -0.30 0.05 0.08 -0.30 0.05 -0.22 -0.23 0.31 13 1 0.13 -0.35 -0.23 0.11 -0.35 -0.24 -0.38 -0.09 -0.16 14 1 -0.13 -0.42 0.09 -0.14 -0.42 0.08 0.09 0.22 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1497.4571 1502.5962 1503.7421 Red. masses -- 1.0483 1.0773 1.0772 Frc consts -- 1.3850 1.4331 1.4352 IR Inten -- 0.9209 19.3168 1.5926 Raman Activ -- 3.0600 4.7011 9.3179 Depolar (P) -- 0.7500 0.4924 0.7500 Depolar (U) -- 0.8571 0.6599 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.00 -0.01 0.03 -0.02 -0.02 0.04 2 6 0.02 0.00 0.01 -0.01 0.03 0.02 -0.02 0.02 0.01 3 6 -0.01 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 0.00 4 1 -0.30 -0.16 -0.36 -0.28 0.16 -0.21 -0.20 0.31 -0.07 5 1 -0.32 -0.14 0.18 0.09 -0.15 0.09 0.34 -0.11 0.01 6 1 0.15 0.22 -0.14 0.17 0.02 -0.38 0.14 -0.10 -0.44 7 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.01 0.01 -0.02 0.22 -0.29 0.01 0.01 -0.02 9 1 0.04 0.01 -0.01 0.02 -0.22 -0.29 0.01 0.01 0.02 10 6 0.03 0.01 -0.02 0.00 0.01 0.03 -0.02 -0.02 -0.04 11 6 0.02 0.00 -0.01 0.01 -0.03 0.02 -0.02 0.02 -0.01 12 1 -0.30 -0.16 0.36 0.28 -0.16 -0.21 -0.20 0.31 0.07 13 1 -0.32 -0.14 -0.18 -0.09 0.15 0.09 0.34 -0.11 -0.01 14 1 0.15 0.22 0.14 -0.17 -0.02 -0.38 0.15 -0.10 0.45 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1515.6914 3031.4888 3032.1885 Red. masses -- 1.0930 1.0420 1.0425 Frc consts -- 1.4794 5.6420 5.6475 IR Inten -- 0.1384 5.5580 1.2768 Raman Activ -- 11.4356 21.3293 263.5711 Depolar (P) -- 0.7411 0.7500 0.0365 Depolar (U) -- 0.8513 0.8571 0.0704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.01 -0.04 -0.01 -0.01 0.04 0.02 2 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.08 0.22 0.01 0.15 0.04 -0.15 -0.15 -0.04 0.15 5 1 0.25 -0.04 -0.03 0.11 0.29 0.46 -0.11 -0.30 -0.47 6 1 0.07 -0.09 -0.26 -0.34 0.10 -0.14 0.33 -0.10 0.13 7 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.12 -0.31 0.43 0.00 -0.01 -0.01 -0.01 0.04 0.03 9 1 -0.12 0.31 0.43 0.00 -0.01 0.01 0.01 -0.04 0.03 10 6 0.01 0.02 0.02 0.01 -0.04 0.01 0.01 -0.04 0.02 11 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 -0.22 0.01 0.15 0.04 0.15 0.15 0.04 0.15 13 1 -0.25 0.04 -0.03 0.11 0.29 -0.46 0.11 0.29 -0.46 14 1 -0.07 0.09 -0.26 -0.34 0.10 0.14 -0.33 0.10 0.13 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3079.6737 3083.9887 3085.3834 Red. masses -- 1.0566 1.0956 1.0948 Frc consts -- 5.9043 6.1396 6.1405 IR Inten -- 4.6568 0.2129 6.2021 Raman Activ -- 80.2915 59.8158 81.0544 Depolar (P) -- 0.1946 0.7500 0.6452 Depolar (U) -- 0.3257 0.8571 0.7843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 -0.05 -0.04 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 -0.01 -0.07 -0.02 0.05 -0.07 -0.02 0.05 5 1 0.00 0.01 0.02 0.07 0.23 0.34 0.06 0.22 0.33 6 1 -0.04 0.01 -0.02 0.51 -0.17 0.18 0.51 -0.17 0.18 7 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.20 0.55 0.39 0.00 -0.01 -0.01 -0.01 0.02 0.01 9 1 0.20 -0.55 0.39 0.00 -0.01 0.01 0.01 -0.02 0.01 10 6 0.00 0.00 0.00 -0.04 0.00 0.05 0.04 0.00 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 -0.07 -0.02 -0.05 0.07 0.02 0.05 13 1 0.00 -0.01 0.02 0.07 0.22 -0.34 -0.06 -0.22 0.33 14 1 0.04 -0.01 -0.02 0.50 -0.17 -0.18 -0.51 0.17 0.19 15 16 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 -- 3138.1726 3172.1844 3172.3907 Red. masses -- 1.1083 1.1000 1.0998 Frc consts -- 6.4307 6.5214 6.5216 IR Inten -- 5.6244 6.4282 4.0855 Raman Activ -- 45.8362 69.8786 38.1091 Depolar (P) -- 0.7500 0.7500 0.4963 Depolar (U) -- 0.8571 0.8571 0.6634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 0.04 -0.05 0.00 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.01 -0.02 0.47 0.13 -0.45 0.48 0.13 -0.46 5 1 0.00 0.01 0.01 -0.03 -0.06 -0.09 -0.03 -0.06 -0.10 6 1 0.01 0.00 0.00 0.16 -0.05 0.07 0.17 -0.05 0.07 7 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.20 0.54 0.40 0.01 -0.02 -0.02 0.00 0.00 0.00 9 1 -0.20 0.54 -0.40 0.01 -0.02 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.05 0.00 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.01 0.02 0.48 0.13 0.46 -0.47 -0.13 -0.45 13 1 0.00 0.01 -0.01 -0.03 -0.06 0.10 0.03 0.06 -0.09 14 1 0.01 0.00 0.00 0.16 -0.05 -0.07 -0.16 0.05 0.07 15 16 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 16 and mass 31.97207 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Molecular mass: 132.00674 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 636.464511621.959902041.34312 X 0.99839 0.05670 0.00000 Y -0.05670 0.99839 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13609 0.05340 0.04243 Rotational constants (GHZ): 2.83557 1.11269 0.88409 Zero-point vibrational energy 311238.0 (Joules/Mol) 74.38767 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.16 129.75 213.86 246.57 248.99 (Kelvin) 416.41 524.52 553.13 598.34 661.63 792.70 1048.20 1057.83 1338.34 1387.73 1402.22 1452.09 1499.44 1562.98 1688.16 1762.50 1837.06 1871.05 1939.78 2041.49 2043.46 2151.40 2154.50 2161.90 2163.55 2180.74 4361.63 4362.64 4430.96 4437.17 4439.17 4515.12 4564.06 4564.36 Zero-point correction= 0.118544 (Hartree/Particle) Thermal correction to Energy= 0.127210 Thermal correction to Enthalpy= 0.128154 Thermal correction to Gibbs Free Energy= 0.083887 Sum of electronic and zero-point Energies= -991.582261 Sum of electronic and thermal Energies= -991.573595 Sum of electronic and thermal Enthalpies= -991.572651 Sum of electronic and thermal Free Energies= -991.616918 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.826 29.441 93.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.546 Rotational 0.889 2.981 29.134 Vibrational 78.048 23.479 23.489 Vibration 1 0.595 1.980 5.139 Vibration 2 0.602 1.956 3.656 Vibration 3 0.618 1.904 2.690 Vibration 4 0.626 1.878 2.420 Vibration 5 0.627 1.876 2.402 Vibration 6 0.686 1.693 1.477 Vibration 7 0.738 1.545 1.103 Vibration 8 0.753 1.503 1.022 Vibration 9 0.779 1.436 0.906 Vibration 10 0.818 1.339 0.767 Vibration 11 0.906 1.138 0.542 Q Log10(Q) Ln(Q) Total Bot 0.259895D-38 -38.585201 -88.845710 Total V=0 0.873528D+16 15.941277 36.706147 Vib (Bot) 0.838953D-52 -52.076262 -119.910025 Vib (Bot) 1 0.486665D+01 0.687230 1.582405 Vib (Bot) 2 0.227989D+01 0.357915 0.824129 Vib (Bot) 3 0.136470D+01 0.135036 0.310931 Vib (Bot) 4 0.117538D+01 0.070179 0.161593 Vib (Bot) 5 0.116335D+01 0.065710 0.151304 Vib (Bot) 6 0.660950D+00 -0.179832 -0.414078 Vib (Bot) 7 0.501238D+00 -0.299956 -0.690675 Vib (Bot) 8 0.468835D+00 -0.328980 -0.757504 Vib (Bot) 9 0.423557D+00 -0.373088 -0.859067 Vib (Bot) 10 0.369917D+00 -0.431896 -0.994478 Vib (Bot) 11 0.284575D+00 -0.545804 -1.256759 Vib (V=0) 0.281979D+03 2.450216 5.641831 Vib (V=0) 1 0.539226D+01 0.731771 1.684965 Vib (V=0) 2 0.283408D+01 0.452412 1.041716 Vib (V=0) 3 0.195341D+01 0.290793 0.669575 Vib (V=0) 4 0.177731D+01 0.249763 0.575101 Vib (V=0) 5 0.176625D+01 0.247052 0.568857 Vib (V=0) 6 0.132877D+01 0.123449 0.284251 Vib (V=0) 7 0.120798D+01 0.082061 0.188952 Vib (V=0) 8 0.118542D+01 0.073874 0.170101 Vib (V=0) 9 0.115529D+01 0.062690 0.144348 Vib (V=0) 10 0.112196D+01 0.049979 0.115080 Vib (V=0) 11 0.107531D+01 0.031534 0.072610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596141D+08 7.775349 17.903403 Rotational 0.519651D+06 5.715712 13.160912 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004085 0.000009949 0.000013375 2 6 0.000010287 0.000001485 -0.000032196 3 6 0.000005451 -0.000006961 0.000003326 4 1 0.000002333 -0.000000247 -0.000001006 5 1 0.000001162 -0.000004037 -0.000000952 6 1 0.000006133 -0.000000509 -0.000002084 7 16 -0.000006024 0.000000999 0.000006330 8 1 0.000006696 0.000003478 0.000000410 9 1 -0.000006289 -0.000004903 -0.000000642 10 6 -0.000001054 0.000001945 -0.000015593 11 6 -0.000016405 0.000003963 0.000028835 12 1 -0.000001152 -0.000001933 0.000001397 13 1 0.000001816 -0.000002203 0.000003773 14 1 -0.000002768 -0.000004893 0.000002465 15 16 0.000003899 0.000003867 -0.000007438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032196 RMS 0.000008578 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000004( 1) 0.000010( 16) 0.000013( 31) 2 C 0.000010( 2) 0.000001( 17) -0.000032( 32) 3 C 0.000005( 3) -0.000007( 18) 0.000003( 33) 4 H 0.000002( 4) 0.000000( 19) -0.000001( 34) 5 H 0.000001( 5) -0.000004( 20) -0.000001( 35) 6 H 0.000006( 6) -0.000001( 21) -0.000002( 36) 7 S -0.000006( 7) 0.000001( 22) 0.000006( 37) 8 H 0.000007( 8) 0.000003( 23) 0.000000( 38) 9 H -0.000006( 9) -0.000005( 24) -0.000001( 39) 10 C -0.000001( 10) 0.000002( 25) -0.000016( 40) 11 C -0.000016( 11) 0.000004( 26) 0.000029( 41) 12 H -0.000001( 12) -0.000002( 27) 0.000001( 42) 13 H 0.000002( 13) -0.000002( 28) 0.000004( 43) 14 H -0.000003( 14) -0.000005( 29) 0.000002( 44) 15 S 0.000004( 15) 0.000004( 30) -0.000007( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000032196 RMS 0.000008578 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 --- 0.00058 0.00108 0.00126 0.00183 0.00695 Eigenvalues --- 0.01284 0.01466 0.02757 0.03567 0.03717 Eigenvalues --- 0.03819 0.05383 0.05802 0.06578 0.07126 Eigenvalues --- 0.09804 0.10086 0.10482 0.10723 0.14188 Eigenvalues --- 0.14766 0.14923 0.16298 0.20415 0.22492 Eigenvalues --- 0.25307 0.30970 0.41054 0.48863 0.64132 Eigenvalues --- 0.65763 0.72131 0.74693 0.76882 0.80089 Eigenvalues --- 0.85445 0.85983 0.87122 0.90222 Angle between quadratic step and forces= 82.49 degrees. Linear search not attempted -- first point. TrRot= -0.000222 0.000341 -0.000090 0.000005 0.000001 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.48527 0.00000 0.00000 0.00050 0.00029 -1.48498 Y1 -1.58165 0.00001 0.00000 -0.00078 -0.00045 -1.58210 Z1 -3.63369 0.00001 0.00000 -0.00027 -0.00036 -3.63405 X2 -1.52644 0.00001 0.00000 0.00025 0.00004 -1.52640 Y2 -1.67922 0.00000 0.00000 0.00021 0.00054 -1.67868 Z2 -0.79733 -0.00003 0.00000 -0.00031 -0.00040 -0.79772 X3 1.08411 0.00001 0.00000 0.00010 -0.00010 1.08401 Y3 -1.68178 -0.00001 0.00000 -0.00013 0.00022 -1.68156 Z3 0.44689 0.00000 0.00000 0.00004 -0.00005 0.44683 X4 -3.36984 0.00000 0.00000 0.00084 0.00063 -3.36921 Y4 -1.29829 0.00000 0.00000 0.00078 0.00109 -1.29720 Z4 -4.41841 0.00000 0.00000 -0.00051 -0.00060 -4.41901 X5 -0.70811 0.00000 0.00000 -0.00136 -0.00156 -0.70967 Y5 -3.36474 0.00000 0.00000 -0.00195 -0.00162 -3.36636 Z5 -4.36627 0.00000 0.00000 0.00053 0.00044 -4.36582 X6 -0.20404 0.00001 0.00000 0.00215 0.00193 -0.20212 Y6 -0.08301 0.00000 0.00000 -0.00241 -0.00208 -0.08508 Z6 -4.28032 0.00000 0.00000 -0.00080 -0.00089 -4.28121 X7 -4.13449 -0.00001 0.00000 0.00012 -0.00008 -4.13457 Y7 -1.75862 0.00000 0.00000 0.00168 0.00198 -1.75664 Z7 0.86798 0.00001 0.00000 -0.00035 -0.00044 0.86754 X8 2.44697 0.00001 0.00000 0.00041 0.00021 2.44718 Y8 -2.58937 0.00000 0.00000 0.00014 0.00050 -2.58886 Z8 -0.81383 0.00000 0.00000 0.00017 0.00008 -0.81375 X9 0.98013 -0.00001 0.00000 -0.00023 -0.00042 0.97971 Y9 -2.72704 0.00000 0.00000 -0.00036 -0.00001 -2.72704 Z9 2.22653 0.00000 0.00000 -0.00011 -0.00020 2.22632 X10 1.18912 0.00000 0.00000 0.00040 0.00016 1.18928 Y10 2.04104 0.00000 0.00000 -0.00060 -0.00025 2.04079 Z10 3.51162 -0.00002 0.00000 0.00064 0.00055 3.51217 X11 1.94576 -0.00002 0.00000 -0.00037 -0.00060 1.94516 Y11 1.02872 0.00000 0.00000 -0.00001 0.00035 1.02908 Z11 0.97018 0.00003 0.00000 0.00025 0.00016 0.97034 X12 1.59282 0.00000 0.00000 -0.00090 -0.00116 1.59166 Y12 4.05457 0.00000 0.00000 -0.00033 0.00002 4.05460 Z12 3.68589 0.00000 0.00000 0.00050 0.00041 3.68630 X13 2.22486 0.00000 0.00000 0.00213 0.00190 2.22676 Y13 1.01253 0.00000 0.00000 0.00010 0.00046 1.01299 Z13 4.99131 0.00000 0.00000 -0.00005 -0.00014 4.99117 X14 -0.82467 0.00000 0.00000 0.00088 0.00065 -0.82402 Y14 1.67867 0.00000 0.00000 -0.00214 -0.00180 1.67686 Z14 3.85643 0.00000 0.00000 0.00190 0.00181 3.85824 X15 3.54812 0.00000 0.00000 -0.00164 -0.00189 3.54623 Y15 2.66824 0.00000 0.00000 0.00066 0.00104 2.66928 Z15 -1.10968 -0.00001 0.00000 -0.00027 -0.00037 -1.11005 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002075 0.001800 NO RMS Displacement 0.000938 0.001200 YES Predicted change in Energy=-2.457164D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H8S2|PCUSER|15-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||2,4-Pentanedithione||0,1|C,-0.785 9731367,-0.8369711571,-1.9228678959|C,-0.8077593496,-0.888603025,-0.42 19273644|C,0.5736885021,-0.8899584346,0.2364817245|H,-1.7832406809,-0. 687023931,-2.3381207006|H,-0.3747142603,-1.7805460625,-2.3105285185|H, -0.1079753464,-0.0439250887,-2.2650489824|S,-2.1878764679,-0.930622928 6,0.459313987|H,1.2948789547,-1.3702330523,-0.4306617396|H,0.518662149 7,-1.4430862599,1.1782269461|C,0.6292564223,1.0800728864,1.8582673056| C,1.0296533058,0.5443766184,0.5133976323|H,0.8428826878,2.1455876894,1 .9504901154|H,1.1773446748,0.5358066625,2.6412894709|H,-0.436398541,0. 8883117504,2.0407347662|S,1.8775868366,1.4119733639,-0.5872195976||Ver sion=x86-Win32-G03RevB.04|State=1-A|HF=-991.7008052|RMSD=4.575e-009|RM SF=8.578e-006|Dipole=0.3174441,-0.4924388,0.1308618|DipoleDeriv=-0.110 8043,-0.0656543,0.1575907,-0.0062222,0.1035668,-0.036172,0.0860066,-0. 0100543,-0.2830803,1.1701819,0.3882463,-0.229808,-0.0240814,-0.1826945 ,0.0095718,-0.190409,0.092433,0.6051369,-0.484494,-0.3753333,-0.065429 6,-0.4295472,-0.2256515,-0.0735157,-0.2694929,-0.2050615,-0.0471694,-0 .049524,0.0096484,-0.0783938,0.0113779,0.0825477,0.0085361,-0.032824,- 0.009054,0.0334764,0.0618199,0.0687806,-0.0043649,0.0609565,-0.0256428 ,-0.0440145,0.0328887,-0.0059208,0.0130547,0.0897648,-0.0375068,0.0134 557,-0.0386185,0.0337359,0.0574126,0.0567677,0.0110361,0.0646103,-0.70 21256,-0.1647912,0.1956493,-0.0162712,-0.167816,0.0096905,0.2387125,0. 0347747,-0.3814306,-0.0088722,0.026819,0.0466339,0.0265336,0.021289,-0 .0235859,0.0575415,-0.0386963,0.0114585,0.0371771,-0.0093976,0.0103692 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File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 10:03:44 2010.