Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/515459/Gau-32626.inp" -scrdir="/scratch/webmo-13362/515459/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32627. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------- C14H12 trans stilbene --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 20 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.34854 B2 1.46607 B3 1.40765 B4 1.39334 B5 1.39521 B6 1.39844 B7 1.39103 B8 1.08599 B9 1.08698 B10 1.08654 B11 1.08686 B12 1.08778 B13 1.08917 B14 1.46607 B15 1.40765 B16 1.39334 B17 1.39521 B18 1.39844 B19 1.40919 B20 1.08599 B21 1.08698 B22 1.08654 B23 1.08686 B24 1.08778 B25 1.08917 A1 127.2155 A2 118.63753 A3 121.39849 A4 120.077 A5 119.36998 A6 120.50569 A7 119.08921 A8 119.96104 A9 120.3712 A10 119.73519 A11 118.96606 A12 118.72881 A13 127.2155 A14 118.63753 A15 121.39849 A16 120.077 A17 119.36998 A18 117.68466 A19 119.9466 A20 119.53327 A21 120.25882 A22 120.18781 A23 118.96606 A24 118.72881 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 180. D14 180. D15 0. D16 0. D17 0. D18 180. D19 180. D20 180. D21 180. D22 180. D23 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.348541 3 6 0 1.167531 0.000000 2.235243 4 6 0 0.957572 0.000000 3.627148 5 6 0 2.025302 0.000000 4.522332 6 6 0 3.336817 0.000000 4.046365 7 6 0 3.565783 0.000000 2.666794 8 6 0 2.499088 0.000000 1.773976 9 1 0 2.703326 0.000000 0.707365 10 1 0 4.583681 0.000000 2.285456 11 1 0 4.173018 0.000000 4.740156 12 1 0 1.832066 0.000000 5.591872 13 1 0 -0.062062 0.000000 4.006105 14 1 0 -0.955100 0.000000 1.872067 15 6 0 -1.167531 0.000000 -0.886702 16 6 0 -0.957572 0.000000 -2.278607 17 6 0 -2.025302 0.000000 -3.173791 18 6 0 -3.336817 0.000000 -2.697824 19 6 0 -3.565783 0.000000 -1.318253 20 6 0 -2.499088 0.000000 -0.425435 21 1 0 -2.703326 0.000000 0.641176 22 1 0 -4.583681 0.000000 -0.936915 23 1 0 -4.173018 0.000000 -3.391615 24 1 0 -1.832066 0.000000 -4.243331 25 1 0 0.062062 0.000000 -2.657564 26 1 0 0.955100 0.000000 -0.523526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348541 0.000000 3 C 2.521793 1.466073 0.000000 4 C 3.751419 2.471638 1.407651 0.000000 5 C 4.955132 3.764943 2.442652 1.393342 0.000000 6 C 5.244751 4.290991 2.825945 2.415895 1.395212 7 C 4.452707 3.801658 2.436770 2.779396 2.411661 8 C 3.064708 2.535042 1.409189 2.410501 2.788895 9 H 2.794340 2.778323 2.166351 3.401880 3.874750 10 H 5.121859 4.678455 3.416519 3.866368 3.398370 11 H 6.315311 5.377465 3.912485 3.402628 2.158734 12 H 5.884344 4.621939 3.421778 2.150553 1.086856 13 H 4.006586 2.658289 2.155887 1.087779 2.150251 14 H 2.101631 1.089172 2.153476 2.595886 3.988320 15 C 1.466073 2.521793 3.898597 4.989079 6.281070 16 C 2.471638 3.751419 4.989079 6.208520 7.426326 17 C 3.764943 4.955132 6.281070 7.426326 8.696994 18 C 4.290991 5.244751 6.680142 7.645067 8.993496 19 C 3.801658 4.452707 5.918750 6.702069 8.085336 20 C 2.535042 3.064708 4.530266 5.326531 6.704514 21 H 2.778323 2.794340 4.186237 4.724215 6.117458 22 H 4.678455 5.121859 6.568031 7.178869 8.572166 23 H 5.377465 6.315311 7.757770 8.694020 10.052349 24 H 4.621939 5.884344 7.139293 8.350241 9.576854 25 H 2.658289 4.006586 5.016137 6.348192 7.443468 26 H 1.089172 2.101631 2.766936 4.150675 5.158102 6 7 8 9 10 6 C 0.000000 7 C 1.398443 0.000000 8 C 2.421888 1.391029 0.000000 9 H 3.398563 2.140839 1.085989 0.000000 10 H 2.157655 1.086984 2.146425 2.454813 0.000000 11 H 1.086544 2.160455 3.405916 4.292249 2.488814 12 H 2.157050 3.400274 3.875725 4.961603 4.301602 13 H 3.399117 3.867172 3.397336 4.304539 4.954146 14 H 4.811249 4.590204 3.455581 3.839350 5.554186 15 C 6.680142 5.918750 4.530266 4.186237 6.568031 16 C 7.645067 6.702069 5.326531 4.724215 7.178869 17 C 8.993496 8.085336 6.704514 6.117458 8.572166 18 C 9.487965 8.742140 7.352196 6.933876 9.357744 19 C 8.742140 8.169445 6.807683 6.588236 8.910695 20 C 7.352196 6.807683 5.460694 5.324317 7.583835 21 H 6.933876 6.588236 5.324317 5.407057 7.470216 22 H 9.357744 8.910695 7.583835 7.470216 9.717212 23 H 10.569823 9.828192 8.438029 8.005357 10.435943 24 H 9.769156 8.768500 7.413965 6.714102 9.153517 25 H 7.461011 6.373763 5.057435 4.277736 6.699141 26 H 5.153298 4.122355 2.768107 2.138080 4.588789 11 12 13 14 15 11 H 0.000000 12 H 2.491080 0.000000 13 H 4.298224 2.470299 0.000000 14 H 5.875672 4.648144 2.313360 0.000000 15 C 7.757770 7.139293 5.016137 2.766936 0.000000 16 C 8.694020 8.350241 6.348192 4.150675 1.407651 17 C 10.052349 9.576854 7.443468 5.158102 2.442652 18 C 10.569823 9.769156 7.461011 5.153298 2.825945 19 C 9.828192 8.768500 6.373763 4.122355 2.436770 20 C 8.438029 7.413965 5.057435 2.768107 1.409189 21 H 8.005357 6.714102 4.277736 2.138080 2.166351 22 H 10.435943 9.153517 6.699141 4.588789 3.416519 23 H 11.652554 10.805742 8.463228 6.169388 3.912485 24 H 10.805742 10.495574 8.437186 6.177958 3.421778 25 H 8.463228 8.437186 6.664825 4.642432 2.155887 26 H 6.169388 6.177958 4.642432 3.063940 2.153476 16 17 18 19 20 16 C 0.000000 17 C 1.393342 0.000000 18 C 2.415895 1.395212 0.000000 19 C 2.779396 2.411661 1.398443 0.000000 20 C 2.410501 2.788895 2.421888 1.391029 0.000000 21 H 3.401880 3.874750 3.398563 2.140839 1.085989 22 H 3.866368 3.398370 2.157655 1.086984 2.146425 23 H 3.402628 2.158734 1.086544 2.160455 3.405916 24 H 2.150553 1.086856 2.157050 3.400274 3.875725 25 H 1.087779 2.150251 3.399117 3.867172 3.397336 26 H 2.595886 3.988320 4.811249 4.590204 3.455581 21 22 23 24 25 21 H 0.000000 22 H 2.454813 0.000000 23 H 4.292249 2.488814 0.000000 24 H 4.961603 4.301602 2.491080 0.000000 25 H 4.304539 4.954146 4.298224 2.470299 0.000000 26 H 3.839350 5.554186 5.875672 4.648144 2.313360 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2H[SGH(C14H12)] Deg. of freedom 25 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100571 0.666728 0.000000 2 6 0 -0.100571 -0.666728 0.000000 3 6 0 -1.387298 -1.369368 -0.000000 4 6 0 -1.387298 -2.777019 -0.000000 5 6 0 -2.576605 -3.502932 -0.000000 6 6 0 -3.802456 -2.836670 -0.000000 7 6 0 -3.823091 -1.438379 -0.000000 8 6 0 -2.635160 -0.714652 -0.000000 9 1 0 -2.678022 0.370491 -0.000000 10 1 0 -4.772724 -0.909482 -0.000000 11 1 0 -4.732786 -3.397976 -0.000000 12 1 0 -2.545058 -4.589330 -0.000000 13 1 0 -0.435593 -3.303821 -0.000000 14 1 0 0.765758 -1.326856 0.000000 15 6 0 1.387298 1.369368 -0.000000 16 6 0 1.387298 2.777019 -0.000000 17 6 0 2.576605 3.502932 -0.000000 18 6 0 3.802456 2.836670 -0.000000 19 6 0 3.823091 1.438379 -0.000000 20 6 0 2.635160 0.714652 -0.000000 21 1 0 2.678022 -0.370491 -0.000000 22 1 0 4.772724 0.909482 -0.000000 23 1 0 4.732786 3.397976 -0.000000 24 1 0 2.545058 4.589330 -0.000000 25 1 0 0.435593 3.303821 -0.000000 26 1 0 -0.765758 1.326856 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7152801 0.2613229 0.2383808 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 28 symmetry adapted cartesian basis functions of BG symmetry. There are 28 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 89 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of BG symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 89 symmetry adapted basis functions of BU symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 730.5127728623 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.50D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BG) (AU) (AU) Virtual (BG) (BG) (AU) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BG) (BU) (AU) (AU) (BG) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (BG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. 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(RB3LYP) = -540.709978482 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BG) (AU) (AU) Virtual (BG) (BG) (AU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BU) (BG) (AU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19876 -10.19876 -10.19199 -10.19120 -10.18991 Alpha occ. eigenvalues -- -10.18991 -10.18947 -10.18947 -10.18892 -10.18892 Alpha occ. eigenvalues -- -10.18869 -10.18869 -10.18855 -10.18855 -0.85834 Alpha occ. eigenvalues -- -0.85211 -0.79659 -0.75705 -0.74348 -0.74327 Alpha occ. eigenvalues -- -0.70747 -0.63418 -0.60566 -0.60440 -0.58672 Alpha occ. eigenvalues -- -0.55100 -0.51308 -0.51222 -0.46967 -0.46199 Alpha occ. eigenvalues -- -0.45396 -0.43633 -0.42699 -0.41876 -0.41496 Alpha occ. eigenvalues -- -0.41007 -0.37613 -0.37282 -0.36555 -0.35356 Alpha occ. eigenvalues -- -0.34205 -0.33929 -0.33223 -0.30740 -0.26137 Alpha occ. eigenvalues -- -0.24963 -0.24950 -0.20234 Alpha virt. eigenvalues -- -0.04985 0.00133 0.00195 0.01784 0.07742 Alpha virt. eigenvalues -- 0.09413 0.09526 0.09817 0.13333 0.14421 Alpha virt. eigenvalues -- 0.15773 0.16261 0.16754 0.16948 0.18460 Alpha virt. eigenvalues -- 0.18498 0.18546 0.22269 0.22985 0.26218 Alpha virt. eigenvalues -- 0.28173 0.28486 0.30218 0.30604 0.33370 Alpha virt. eigenvalues -- 0.33507 0.35196 0.37112 0.39806 0.45365 Alpha virt. eigenvalues -- 0.46674 0.49941 0.50972 0.52623 0.54788 Alpha virt. eigenvalues -- 0.54978 0.55366 0.55967 0.56242 0.57057 Alpha virt. eigenvalues -- 0.57077 0.58350 0.58864 0.59428 0.59921 Alpha virt. eigenvalues -- 0.60098 0.60316 0.60441 0.60709 0.61761 Alpha virt. eigenvalues -- 0.61819 0.62772 0.62791 0.63797 0.64590 Alpha virt. eigenvalues -- 0.66609 0.66713 0.67995 0.72728 0.74947 Alpha virt. eigenvalues -- 0.77059 0.78911 0.81514 0.82118 0.83405 Alpha virt. eigenvalues -- 0.83834 0.83981 0.84104 0.85194 0.85842 Alpha virt. eigenvalues -- 0.89586 0.90400 0.91486 0.92601 0.93286 Alpha virt. eigenvalues -- 0.93751 0.94796 0.96215 0.97502 1.00900 Alpha virt. eigenvalues -- 1.01593 1.04365 1.05651 1.06263 1.10256 Alpha virt. eigenvalues -- 1.11296 1.15119 1.15136 1.18142 1.19102 Alpha virt. eigenvalues -- 1.20268 1.21557 1.25095 1.25790 1.29906 Alpha virt. eigenvalues -- 1.31713 1.33614 1.34316 1.42587 1.43042 Alpha virt. eigenvalues -- 1.43771 1.45587 1.46295 1.46554 1.47619 Alpha virt. eigenvalues -- 1.48410 1.49362 1.49433 1.51395 1.51468 Alpha virt. eigenvalues -- 1.51721 1.58343 1.65338 1.73595 1.77748 Alpha virt. eigenvalues -- 1.81434 1.81479 1.82027 1.82665 1.85436 Alpha virt. eigenvalues -- 1.89858 1.89934 1.90985 1.93137 1.96569 Alpha virt. eigenvalues -- 1.97758 1.97955 1.98111 2.03311 2.05181 Alpha virt. eigenvalues -- 2.05299 2.11903 2.12192 2.12655 2.14413 Alpha virt. eigenvalues -- 2.15431 2.16208 2.16631 2.22045 2.23344 Alpha virt. eigenvalues -- 2.23516 2.25652 2.29630 2.31125 2.31338 Alpha virt. eigenvalues -- 2.31366 2.31955 2.43523 2.43818 2.52132 Alpha virt. eigenvalues -- 2.53124 2.53898 2.59088 2.59550 2.61518 Alpha virt. eigenvalues -- 2.65124 2.67248 2.68962 2.71693 2.73826 Alpha virt. eigenvalues -- 2.74861 2.75849 2.76077 2.77065 2.81004 Alpha virt. eigenvalues -- 2.89994 2.97321 2.98495 3.18718 3.19514 Alpha virt. eigenvalues -- 3.41075 3.44116 4.07525 4.08816 4.09948 Alpha virt. eigenvalues -- 4.11088 4.11844 4.12212 4.18904 4.24489 Alpha virt. eigenvalues -- 4.32968 4.33224 4.39095 4.46509 4.69245 Alpha virt. eigenvalues -- 4.74355 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.19876 -10.19876 -10.19199 -10.19120 -10.18991 1 1 C 1S 0.01662 -0.01506 0.70165 0.70203 -0.00064 2 2S 0.00058 -0.00049 0.03470 0.03559 0.00004 3 2PX -0.00019 0.00027 0.00017 0.00009 0.00004 4 2PY -0.00010 0.00008 0.00028 -0.00034 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00247 -0.00450 -0.00777 -0.01780 -0.00038 7 3PX 0.00119 -0.00129 -0.00249 -0.00074 -0.00047 8 3PY 0.00064 0.00053 -0.00078 0.00386 -0.00018 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00049 0.00050 -0.00677 -0.00644 -0.00004 11 4YY -0.00033 0.00042 -0.00663 -0.00616 0.00002 12 4ZZ -0.00030 0.00027 -0.00683 -0.00663 0.00002 13 4XY -0.00015 0.00010 0.00011 0.00004 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01662 0.01506 0.70165 -0.70203 0.00064 17 2S 0.00058 0.00049 0.03470 -0.03559 -0.00004 18 2PX 0.00019 0.00027 -0.00017 0.00009 0.00004 19 2PY 0.00010 0.00008 -0.00028 -0.00034 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00247 0.00450 -0.00777 0.01780 0.00038 22 3PX -0.00119 -0.00129 0.00249 -0.00074 -0.00047 23 3PY -0.00064 0.00053 0.00078 0.00386 -0.00018 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00049 -0.00050 -0.00677 0.00644 0.00004 26 4YY -0.00033 -0.00042 -0.00663 0.00616 -0.00002 27 4ZZ -0.00030 -0.00027 -0.00683 0.00663 -0.00002 28 4XY -0.00015 -0.00010 0.00011 -0.00004 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70141 0.70145 -0.01679 0.01525 -0.00503 32 2S 0.03510 0.03515 -0.00118 0.00103 -0.00030 33 2PX 0.00001 0.00001 -0.00019 0.00021 0.00009 34 2PY -0.00002 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0.75457 152 2PZ 0.56627 153 3S 0.53017 154 3PX 0.21876 155 3PY 0.22221 156 3PZ 0.43891 157 4XX 0.01006 158 4YY 0.00309 159 4ZZ -0.02447 160 4XY 0.01313 161 4XZ 0.00294 162 4YZ 0.00500 163 17 C 1S 1.99190 164 2S 0.71085 165 2PX 0.76307 166 2PY 0.75129 167 2PZ 0.56289 168 3S 0.51626 169 3PX 0.16753 170 3PY 0.22992 171 3PZ 0.42631 172 4XX 0.00045 173 4YY 0.01463 174 4ZZ -0.02446 175 4XY 0.01065 176 4XZ 0.00635 177 4YZ 0.00195 178 18 C 1S 1.99188 179 2S 0.71111 180 2PX 0.75396 181 2PY 0.75765 182 2PZ 0.56413 183 3S 0.51407 184 3PX 0.21022 185 3PY 0.18850 186 3PZ 0.42840 187 4XX 0.00940 188 4YY 0.00257 189 4ZZ -0.02429 190 4XY 0.01376 191 4XZ 0.00310 192 4YZ 0.00493 193 19 C 1S 1.99189 194 2S 0.71105 195 2PX 0.75419 196 2PY 0.75965 197 2PZ 0.56214 198 3S 0.51732 199 3PX 0.22487 200 3PY 0.17276 201 3PZ 0.42716 202 4XX 0.00980 203 4YY 0.00230 204 4ZZ -0.02446 205 4XY 0.01363 206 4XZ 0.00303 207 4YZ 0.00535 208 20 C 1S 1.99189 209 2S 0.70904 210 2PX 0.76033 211 2PY 0.74977 212 2PZ 0.56974 213 3S 0.52433 214 3PX 0.20905 215 3PY 0.22612 216 3PZ 0.43021 217 4XX 0.00159 218 4YY 0.01438 219 4ZZ -0.02445 220 4XY 0.01037 221 4XZ 0.00600 222 4YZ 0.00188 223 21 H 1S 0.53575 224 2S 0.33463 225 22 H 1S 0.53362 226 2S 0.33616 227 23 H 1S 0.53331 228 2S 0.33687 229 24 H 1S 0.53346 230 2S 0.33622 231 25 H 1S 0.53402 232 2S 0.33880 233 26 H 1S 0.53639 234 2S 0.33667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114223 0.525285 -0.004532 0.007788 -0.000316 0.000024 2 C 0.525285 5.114223 0.384749 -0.039975 0.006437 0.000442 3 C -0.004532 0.384749 4.584714 0.507572 -0.010926 -0.033944 4 C 0.007788 -0.039975 0.507572 5.044019 0.507747 -0.034586 5 C -0.000316 0.006437 -0.010926 0.507747 4.873960 0.547768 6 C 0.000024 0.000442 -0.033944 -0.034586 0.547768 4.860967 7 C 0.000061 0.007407 -0.009117 -0.046903 -0.024622 0.542242 8 C -0.016331 -0.065755 0.524278 -0.063573 -0.043368 -0.036088 9 H 0.005311 -0.015036 -0.036392 0.006511 0.000246 0.004874 10 H 0.000004 -0.000188 0.003142 0.000877 0.004574 -0.042978 11 H -0.000000 0.000005 0.000669 0.004674 -0.042920 0.358890 12 H 0.000002 -0.000170 0.003335 -0.038632 0.357218 -0.043048 13 H 0.000245 -0.011068 -0.044148 0.352916 -0.046567 0.004833 14 H -0.058612 0.348381 -0.043382 -0.010590 0.000349 -0.000009 15 C 0.384749 -0.004532 0.003093 -0.000211 0.000001 0.000000 16 C -0.039975 0.007788 -0.000211 0.000000 0.000000 -0.000000 17 C 0.006437 -0.000316 0.000001 0.000000 0.000000 -0.000000 18 C 0.000442 0.000024 0.000000 -0.000000 -0.000000 0.000000 19 C 0.007407 0.000061 -0.000005 0.000000 0.000000 -0.000000 20 C -0.065755 -0.016331 0.000559 0.000012 -0.000000 0.000000 21 H -0.015036 0.005311 0.000209 -0.000019 -0.000000 0.000000 22 H -0.000188 0.000004 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000005 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 24 H -0.000170 0.000002 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.011068 0.000245 -0.000000 0.000000 -0.000000 0.000000 26 H 0.348381 -0.058612 -0.011611 0.000145 0.000006 -0.000006 7 8 9 10 11 12 1 C 0.000061 -0.016331 0.005311 0.000004 -0.000000 0.000002 2 C 0.007407 -0.065755 -0.015036 -0.000188 0.000005 -0.000170 3 C -0.009117 0.524278 -0.036392 0.003142 0.000669 0.003335 4 C -0.046903 -0.063573 0.006511 0.000877 0.004674 -0.038632 5 C -0.024622 -0.043368 0.000246 0.004574 -0.042920 0.357218 6 C 0.542242 -0.036088 0.004874 -0.042978 0.358890 -0.043048 7 C 4.872246 0.519364 -0.049253 0.357324 -0.042904 0.004612 8 C 0.519364 5.028047 0.350281 -0.038839 0.004737 0.000814 9 H -0.049253 0.350281 0.604523 -0.005584 -0.000179 0.000017 10 H 0.357324 -0.038839 -0.005584 0.597031 -0.005421 -0.000189 11 H -0.042904 0.004737 -0.000179 -0.005421 0.598275 -0.005466 12 H 0.004612 0.000814 0.000017 -0.000189 -0.005466 0.596880 13 H 0.000315 0.006322 -0.000173 0.000018 -0.000180 -0.005683 14 H -0.000154 0.006519 -0.000070 0.000003 -0.000000 -0.000010 15 C -0.000005 0.000559 0.000209 0.000000 -0.000000 -0.000000 16 C 0.000000 0.000012 -0.000019 -0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 -0.000017 0.000005 -0.000000 0.000000 -0.000000 21 H -0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 -0.000003 0.000004 0.000000 0.000000 0.000000 26 H 0.000076 0.003259 0.005109 0.000006 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000245 -0.058612 0.384749 -0.039975 0.006437 0.000442 2 C -0.011068 0.348381 -0.004532 0.007788 -0.000316 0.000024 3 C -0.044148 -0.043382 0.003093 -0.000211 0.000001 0.000000 4 C 0.352916 -0.010590 -0.000211 0.000000 0.000000 -0.000000 5 C -0.046567 0.000349 0.000001 0.000000 0.000000 -0.000000 6 C 0.004833 -0.000009 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000315 -0.000154 -0.000005 0.000000 0.000000 -0.000000 8 C 0.006322 0.006519 0.000559 0.000012 -0.000000 0.000000 9 H -0.000173 -0.000070 0.000209 -0.000019 -0.000000 0.000000 10 H 0.000018 0.000003 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000180 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H -0.005683 -0.000010 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.607699 0.008284 -0.000000 0.000000 -0.000000 0.000000 14 H 0.008284 0.618960 -0.011611 0.000145 0.000006 -0.000006 15 C -0.000000 -0.011611 4.584714 0.507572 -0.010926 -0.033944 16 C 0.000000 0.000145 0.507572 5.044019 0.507747 -0.034586 17 C -0.000000 0.000006 -0.010926 0.507747 4.873960 0.547768 18 C 0.000000 -0.000006 -0.033944 -0.034586 0.547768 4.860967 19 C -0.000000 0.000076 -0.009117 -0.046903 -0.024622 0.542242 20 C -0.000003 0.003259 0.524278 -0.063573 -0.043368 -0.036088 21 H 0.000004 0.005109 -0.036392 0.006511 0.000246 0.004874 22 H 0.000000 0.000006 0.003142 0.000877 0.004574 -0.042978 23 H 0.000000 -0.000000 0.000669 0.004674 -0.042920 0.358890 24 H 0.000000 0.000000 0.003335 -0.038632 0.357218 -0.043048 25 H 0.000000 0.000008 -0.044148 0.352916 -0.046567 0.004833 26 H 0.000008 0.006401 -0.043382 -0.010590 0.000349 -0.000009 19 20 21 22 23 24 1 C 0.007407 -0.065755 -0.015036 -0.000188 0.000005 -0.000170 2 C 0.000061 -0.016331 0.005311 0.000004 -0.000000 0.000002 3 C -0.000005 0.000559 0.000209 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000012 -0.000019 -0.000000 -0.000000 0.000000 5 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 6 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 C -0.000000 -0.000017 0.000005 -0.000000 0.000000 -0.000000 9 H -0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 -0.000003 0.000004 0.000000 0.000000 0.000000 14 H 0.000076 0.003259 0.005109 0.000006 -0.000000 0.000000 15 C -0.009117 0.524278 -0.036392 0.003142 0.000669 0.003335 16 C -0.046903 -0.063573 0.006511 0.000877 0.004674 -0.038632 17 C -0.024622 -0.043368 0.000246 0.004574 -0.042920 0.357218 18 C 0.542242 -0.036088 0.004874 -0.042978 0.358890 -0.043048 19 C 4.872246 0.519364 -0.049253 0.357324 -0.042904 0.004612 20 C 0.519364 5.028047 0.350281 -0.038839 0.004737 0.000814 21 H -0.049253 0.350281 0.604523 -0.005584 -0.000179 0.000017 22 H 0.357324 -0.038839 -0.005584 0.597031 -0.005421 -0.000189 23 H -0.042904 0.004737 -0.000179 -0.005421 0.598275 -0.005466 24 H 0.004612 0.000814 0.000017 -0.000189 -0.005466 0.596880 25 H 0.000315 0.006322 -0.000173 0.000018 -0.000180 -0.005683 26 H -0.000154 0.006519 -0.000070 0.000003 -0.000000 -0.000010 25 26 1 C -0.011068 0.348381 2 C 0.000245 -0.058612 3 C -0.000000 -0.011611 4 C 0.000000 0.000145 5 C -0.000000 0.000006 6 C 0.000000 -0.000006 7 C -0.000000 0.000076 8 C -0.000003 0.003259 9 H 0.000004 0.005109 10 H 0.000000 0.000006 11 H 0.000000 -0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000008 14 H 0.000008 0.006401 15 C -0.044148 -0.043382 16 C 0.352916 -0.010590 17 C -0.046567 0.000349 18 C 0.004833 -0.000009 19 C 0.000315 -0.000154 20 C 0.006322 0.006519 21 H -0.000173 -0.000070 22 H 0.000018 0.000003 23 H -0.000180 -0.000000 24 H -0.005683 -0.000010 25 H 0.607699 0.008284 26 H 0.008284 0.618960 Mulliken charges: 1 1 C -0.188384 2 C -0.188384 3 C 0.181948 4 C -0.197775 5 C -0.129588 6 C -0.129382 7 C -0.130689 8 C -0.180222 9 H 0.129617 10 H 0.130220 11 H 0.129819 12 H 0.130320 13 H 0.127179 14 H 0.126939 15 C 0.181948 16 C -0.197775 17 C -0.129588 18 C -0.129382 19 C -0.130689 20 C -0.180222 21 H 0.129617 22 H 0.130220 23 H 0.129819 24 H 0.130320 25 H 0.127179 26 H 0.126939 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061445 2 C -0.061445 3 C 0.181948 4 C -0.070596 5 C 0.000732 6 C 0.000437 7 C -0.000470 8 C -0.050605 15 C 0.181948 16 C -0.070596 17 C 0.000732 18 C 0.000437 19 C -0.000470 20 C -0.050605 Electronic spatial extent (au): = 4331.7788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.1253 YY= -71.3932 ZZ= -87.9075 XY= 0.5093 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6834 YY= 5.4154 ZZ= -11.0988 XY= 0.5093 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3088.7643 YYYY= -2253.1256 ZZZZ= -91.1940 XXXY= -1019.9824 XXXZ= -0.0000 YYYX= -1023.7986 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -886.6276 XXZZ= -646.8955 YYZZ= -472.8508 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -421.1078 N-N= 7.305127728623D+02 E-N=-2.712264389769D+03 KE= 5.353674660264D+02 Symmetry AG KE= 2.619822268637D+02 Symmetry BG KE= 6.316569136370D+00 Symmetry AU KE= 8.561979292204D+00 Symmetry BU KE= 2.585066907341D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.198757 15.880795 2 (BU)--O -10.198757 15.880997 3 (AG)--O -10.191988 15.874078 4 (BU)--O -10.191204 15.887074 5 (BU)--O -10.189911 15.874442 6 (AG)--O -10.189911 15.874377 7 (BU)--O -10.189470 15.875000 8 (AG)--O -10.189470 15.874999 9 (BU)--O -10.188921 15.882146 10 (AG)--O -10.188921 15.882100 11 (BU)--O -10.188690 15.883966 12 (AG)--O -10.188690 15.883970 13 (AG)--O -10.188546 15.887025 14 (BU)--O -10.188546 15.887068 15 (AG)--O -0.858344 1.481556 16 (BU)--O -0.852107 1.488672 17 (AG)--O -0.796585 1.538576 18 (BU)--O -0.757047 1.595648 19 (BU)--O -0.743483 1.592872 20 (AG)--O -0.743267 1.596556 21 (AG)--O -0.707466 1.664008 22 (BU)--O -0.634184 1.491987 23 (BU)--O -0.605658 1.415715 24 (AG)--O -0.604404 1.440263 25 (AG)--O -0.586715 1.506268 26 (BU)--O -0.550996 1.320606 27 (BU)--O -0.513077 1.044373 28 (AG)--O -0.512221 1.051595 29 (BU)--O -0.469672 1.333139 30 (AG)--O -0.461987 1.390438 31 (AG)--O -0.453962 1.290354 32 (BU)--O -0.436334 1.364242 33 (BU)--O -0.426986 1.328660 34 (AG)--O -0.418758 1.219813 35 (BU)--O -0.414958 1.269136 36 (AG)--O -0.410069 1.442320 37 (AU)--O -0.376132 0.916377 38 (AG)--O -0.372822 1.293643 39 (BG)--O -0.365547 0.933117 40 (BU)--O -0.353555 1.452740 41 (BU)--O -0.342046 1.384864 42 (AG)--O -0.339294 1.509496 43 (AG)--O -0.332226 1.408881 44 (AU)--O -0.307395 1.022696 45 (BG)--O -0.261375 1.105471 46 (BG)--O -0.249628 1.119696 47 (AU)--O -0.249496 1.120267 48 (AU)--O -0.202338 1.221650 49 (BG)--V -0.049850 1.310074 50 (BG)--V 0.001325 1.346657 51 (AU)--V 0.001952 1.352550 52 (AU)--V 0.017843 1.442470 53 (BG)--V 0.077418 1.506527 54 (BU)--V 0.094129 0.966465 55 (AG)--V 0.095256 0.951390 56 (BU)--V 0.098170 0.934945 57 (AG)--V 0.133326 1.091073 58 (AG)--V 0.144208 0.971332 59 (BU)--V 0.157733 1.066391 60 (BU)--V 0.162614 1.060117 61 (AU)--V 0.167543 1.690956 62 (AG)--V 0.169478 1.199197 63 (AG)--V 0.184602 1.193874 64 (BU)--V 0.184977 1.168893 65 (BG)--V 0.185464 1.707896 66 (BU)--V 0.222690 1.639842 67 (AG)--V 0.229852 1.272991 68 (BU)--V 0.262178 1.603363 69 (BU)--V 0.281730 1.728242 70 (AG)--V 0.284858 1.714792 71 (AG)--V 0.302182 1.441454 72 (BU)--V 0.306039 1.515361 73 (AG)--V 0.333704 1.714538 74 (BU)--V 0.335066 1.744254 75 (BU)--V 0.351963 1.996423 76 (AG)--V 0.371120 1.766617 77 (AG)--V 0.398063 1.503236 78 (BU)--V 0.453649 1.738620 79 (AG)--V 0.466738 2.296861 80 (BU)--V 0.499415 1.893325 81 (AU)--V 0.509721 1.986947 82 (BG)--V 0.526225 2.000310 83 (BU)--V 0.547876 2.213294 84 (AG)--V 0.549781 2.353031 85 (AU)--V 0.553655 2.020280 86 (BU)--V 0.559665 2.503300 87 (AG)--V 0.562418 2.054764 88 (AG)--V 0.570575 2.031138 89 (BU)--V 0.570769 1.891109 90 (BG)--V 0.583502 2.100074 91 (AG)--V 0.588640 1.868947 92 (BU)--V 0.594280 2.103319 93 (AU)--V 0.599207 2.036896 94 (AG)--V 0.600981 2.114000 95 (AG)--V 0.603156 2.433650 96 (BG)--V 0.604413 2.062365 97 (BU)--V 0.607092 2.401907 98 (BU)--V 0.617612 2.070470 99 (AG)--V 0.618188 2.075185 100 (BU)--V 0.627721 2.005372 101 (AG)--V 0.627915 1.988699 102 (BG)--V 0.637973 2.166937 103 (AU)--V 0.645895 2.137140 104 (AU)--V 0.666094 2.201804 105 (BU)--V 0.667126 2.319350 106 (BG)--V 0.679946 2.211082 107 (AU)--V 0.727283 2.214006 108 (BG)--V 0.749468 2.234452 109 (BG)--V 0.770592 2.230351 110 (AU)--V 0.789107 2.238064 111 (AG)--V 0.815139 2.701220 112 (BU)--V 0.821182 2.688754 113 (BU)--V 0.834055 2.879318 114 (AG)--V 0.838339 2.707590 115 (BU)--V 0.839814 2.731419 116 (AG)--V 0.841035 2.753661 117 (BU)--V 0.851937 2.670273 118 (AG)--V 0.858421 2.469753 119 (AG)--V 0.895863 2.500884 120 (AG)--V 0.903997 2.720257 121 (BU)--V 0.914856 2.593993 122 (AG)--V 0.926013 2.589418 123 (BU)--V 0.932858 2.611753 124 (BU)--V 0.937509 2.592106 125 (AG)--V 0.947957 2.643457 126 (BU)--V 0.962151 2.472828 127 (AG)--V 0.975017 2.688824 128 (BU)--V 1.009004 2.553800 129 (AG)--V 1.015928 2.287884 130 (AG)--V 1.043647 2.268203 131 (BU)--V 1.056513 2.223236 132 (BU)--V 1.062630 2.355101 133 (AG)--V 1.102560 2.235726 134 (BU)--V 1.112963 2.250626 135 (AG)--V 1.151193 2.308845 136 (BU)--V 1.151363 2.349057 137 (BU)--V 1.181415 2.471402 138 (AG)--V 1.191021 2.349130 139 (BU)--V 1.202680 2.637906 140 (AG)--V 1.215569 2.450335 141 (AU)--V 1.250954 2.388614 142 (BG)--V 1.257901 2.396307 143 (AU)--V 1.299064 2.443857 144 (AG)--V 1.317129 2.545017 145 (BG)--V 1.336143 2.469620 146 (BU)--V 1.343158 2.613984 147 (BU)--V 1.425873 2.528225 148 (AU)--V 1.430423 2.579839 149 (BG)--V 1.437711 2.597337 150 (AG)--V 1.455870 2.615639 151 (BU)--V 1.462951 2.571213 152 (AG)--V 1.465535 2.578237 153 (AU)--V 1.476191 2.647642 154 (BG)--V 1.484103 2.663245 155 (AU)--V 1.493622 2.672909 156 (BG)--V 1.494332 2.672916 157 (AU)--V 1.513951 2.690788 158 (BG)--V 1.514682 2.691627 159 (AG)--V 1.517209 2.666491 160 (AU)--V 1.583435 2.772275 161 (BU)--V 1.653379 2.918406 162 (AG)--V 1.735952 2.929646 163 (BU)--V 1.777475 3.192507 164 (BU)--V 1.814336 3.270044 165 (AG)--V 1.814790 3.203959 166 (BU)--V 1.820269 3.126367 167 (AG)--V 1.826646 3.242438 168 (BG)--V 1.854356 2.973053 169 (AG)--V 1.898581 3.166092 170 (BU)--V 1.899336 3.089608 171 (BU)--V 1.909848 3.373140 172 (AG)--V 1.931375 3.330093 173 (AU)--V 1.965688 3.125027 174 (AG)--V 1.977576 3.483622 175 (AG)--V 1.979551 3.456089 176 (BU)--V 1.981107 3.498751 177 (BU)--V 2.033114 3.561601 178 (AG)--V 2.051806 3.617393 179 (BU)--V 2.052992 3.624497 180 (BG)--V 2.119033 3.318937 181 (BU)--V 2.121917 3.519819 182 (AG)--V 2.126551 3.550581 183 (AU)--V 2.144128 3.331359 184 (BG)--V 2.154311 3.349839 185 (AG)--V 2.162081 3.570426 186 (BU)--V 2.166309 3.561182 187 (AG)--V 2.220453 3.644489 188 (BU)--V 2.233442 3.672744 189 (AU)--V 2.235162 3.439825 190 (BG)--V 2.256522 3.477714 191 (AU)--V 2.296298 3.548645 192 (BG)--V 2.311252 3.553003 193 (AG)--V 2.313380 3.665132 194 (AU)--V 2.313660 3.563208 195 (BG)--V 2.319552 3.570381 196 (BU)--V 2.435229 3.846019 197 (AU)--V 2.438181 3.696026 198 (AG)--V 2.521320 4.000204 199 (BG)--V 2.531240 3.798964 200 (BU)--V 2.538977 4.258550 201 (BU)--V 2.590879 4.044625 202 (AG)--V 2.595504 4.043440 203 (AG)--V 2.615177 4.350631 204 (AU)--V 2.651244 3.924872 205 (BG)--V 2.672475 3.952562 206 (BU)--V 2.689622 4.306128 207 (BU)--V 2.716929 4.358727 208 (AG)--V 2.738261 4.373174 209 (AG)--V 2.748606 4.542459 210 (BU)--V 2.758487 4.539046 211 (AG)--V 2.760772 4.475699 212 (BU)--V 2.770651 4.576345 213 (AG)--V 2.810044 4.512502 214 (BU)--V 2.899941 4.687755 215 (AG)--V 2.973210 4.795390 216 (BU)--V 2.984947 4.713542 217 (AG)--V 3.187178 5.040540 218 (BU)--V 3.195141 5.150857 219 (BU)--V 3.410752 5.240512 220 (AG)--V 3.441160 5.285559 221 (AG)--V 4.075254 10.185715 222 (BU)--V 4.088163 10.216160 223 (AG)--V 4.099479 10.203178 224 (BU)--V 4.110877 10.206314 225 (AG)--V 4.118443 10.192066 226 (BU)--V 4.122122 10.190814 227 (AG)--V 4.189042 10.151199 228 (BU)--V 4.244888 10.118298 229 (AG)--V 4.329682 10.134197 230 (BU)--V 4.332241 10.131542 231 (AG)--V 4.390945 10.137703 232 (BU)--V 4.465087 10.166359 233 (AG)--V 4.692449 10.408891 234 (BU)--V 4.743554 10.386530 Total kinetic energy from orbitals= 5.353674660264D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/515459/Gau-32627.EIn" output file "/scratch/webmo-13362/515459/Gau-32627.EOu" message file "/scratch/webmo-13362/515459/Gau-32627.EMs" fchk file "/scratch/webmo-13362/515459/Gau-32627.EFC" mat. el file "/scratch/webmo-13362/515459/Gau-32627.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/515459/Gau-32627.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 80 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 80 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 80 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 202 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 202 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 202 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 240 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 26 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 54 to matrix element file. Write BOND TYPES from file 0 offset 0 length 54 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 26 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 26 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 104 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 26 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 26 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 26 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 26 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 26 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 26 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 26 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 78 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 78 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 27495 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 27495 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 27495 length 27495 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 27495 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 54756 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 82485 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 234 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 54756 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 27495 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 27495 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 27495 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 27495 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C14H12 trans stilbene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.19157 2 C 1 s Val( 2s) 0.95009 -0.07749 3 C 1 s Ryd( 3s) 0.00103 1.23660 4 C 1 s Ryd( 4s) 0.00006 4.05262 5 C 1 px Val( 2p) 1.11553 -0.02362 6 C 1 px Ryd( 3p) 0.00374 1.03059 7 C 1 py Val( 2p) 1.12457 -0.00120 8 C 1 py Ryd( 3p) 0.00382 0.98608 9 C 1 pz Val( 2p) 1.00087 -0.10082 10 C 1 pz Ryd( 3p) 0.00064 0.63064 11 C 1 dxy Ryd( 3d) 0.00108 2.43173 12 C 1 dxz Ryd( 3d) 0.00025 1.82737 13 C 1 dyz Ryd( 3d) 0.00069 1.92290 14 C 1 dx2y2 Ryd( 3d) 0.00073 2.42348 15 C 1 dz2 Ryd( 3d) 0.00071 2.26289 16 C 2 s Cor( 1s) 2.00000 -10.19157 17 C 2 s Val( 2s) 0.95009 -0.07749 18 C 2 s Ryd( 3s) 0.00103 1.23660 19 C 2 s Ryd( 4s) 0.00006 4.05262 20 C 2 px Val( 2p) 1.11553 -0.02362 21 C 2 px Ryd( 3p) 0.00374 1.03059 22 C 2 py Val( 2p) 1.12457 -0.00120 23 C 2 py Ryd( 3p) 0.00382 0.98608 24 C 2 pz Val( 2p) 1.00087 -0.10082 25 C 2 pz Ryd( 3p) 0.00064 0.63064 26 C 2 dxy Ryd( 3d) 0.00108 2.43173 27 C 2 dxz Ryd( 3d) 0.00025 1.82737 28 C 2 dyz Ryd( 3d) 0.00069 1.92290 29 C 2 dx2y2 Ryd( 3d) 0.00073 2.42348 30 C 2 dz2 Ryd( 3d) 0.00071 2.26289 31 C 3 s Cor( 1s) 2.00000 -10.19871 32 C 3 s Val( 2s) 0.88631 -0.05085 33 C 3 s Ryd( 3s) 0.00025 1.06083 34 C 3 s Ryd( 4s) 0.00008 4.26789 35 C 3 px Val( 2p) 1.08273 -0.00242 36 C 3 px Ryd( 3p) 0.00457 1.19845 37 C 3 py Val( 2p) 1.08657 -0.00541 38 C 3 py Ryd( 3p) 0.00569 1.14585 39 C 3 pz Val( 2p) 1.00212 -0.09292 40 C 3 pz Ryd( 3p) 0.00038 0.69986 41 C 3 dxy Ryd( 3d) 0.00076 2.47024 42 C 3 dxz Ryd( 3d) 0.00059 1.92569 43 C 3 dyz Ryd( 3d) 0.00059 1.92747 44 C 3 dx2y2 Ryd( 3d) 0.00078 2.51528 45 C 3 dz2 Ryd( 3d) 0.00051 2.32456 46 C 4 s Cor( 1s) 2.00000 -10.18867 47 C 4 s Val( 2s) 0.95735 -0.08239 48 C 4 s Ryd( 3s) 0.00048 1.24613 49 C 4 s Ryd( 4s) 0.00007 4.05823 50 C 4 px Val( 2p) 1.16502 -0.03028 51 C 4 px Ryd( 3p) 0.00439 1.08540 52 C 4 py Val( 2p) 1.07995 0.00101 53 C 4 py Ryd( 3p) 0.00360 0.82475 54 C 4 pz Val( 2p) 0.99891 -0.10025 55 C 4 pz Ryd( 3p) 0.00059 0.62850 56 C 4 dxy Ryd( 3d) 0.00096 2.41446 57 C 4 dxz Ryd( 3d) 0.00038 1.83517 58 C 4 dyz Ryd( 3d) 0.00045 1.91490 59 C 4 dx2y2 Ryd( 3d) 0.00089 2.37544 60 C 4 dz2 Ryd( 3d) 0.00073 2.26105 61 C 5 s Cor( 1s) 2.00000 -10.18920 62 C 5 s Val( 2s) 0.96601 -0.08802 63 C 5 s Ryd( 3s) 0.00050 1.32701 64 C 5 s Ryd( 4s) 0.00005 3.94997 65 C 5 px Val( 2p) 1.06054 0.00891 66 C 5 px Ryd( 3p) 0.00412 0.70105 67 C 5 py Val( 2p) 1.19686 -0.03834 68 C 5 py Ryd( 3p) 0.00514 1.13155 69 C 5 pz Val( 2p) 0.99614 -0.09859 70 C 5 pz Ryd( 3p) 0.00058 0.62498 71 C 5 dxy Ryd( 3d) 0.00079 2.39011 72 C 5 dxz Ryd( 3d) 0.00056 1.95056 73 C 5 dyz Ryd( 3d) 0.00034 1.80020 74 C 5 dx2y2 Ryd( 3d) 0.00106 2.35829 75 C 5 dz2 Ryd( 3d) 0.00073 2.25390 76 C 6 s Cor( 1s) 2.00000 -10.18906 77 C 6 s Val( 2s) 0.96914 -0.09088 78 C 6 s Ryd( 3s) 0.00043 1.30713 79 C 6 s Ryd( 4s) 0.00005 3.96526 80 C 6 px Val( 2p) 1.15888 -0.02530 81 C 6 px Ryd( 3p) 0.00467 1.01218 82 C 6 py Val( 2p) 1.09400 -0.00418 83 C 6 py Ryd( 3p) 0.00421 0.81053 84 C 6 pz Val( 2p) 0.99923 -0.09901 85 C 6 pz Ryd( 3p) 0.00082 0.62547 86 C 6 dxy Ryd( 3d) 0.00100 2.36087 87 C 6 dxz Ryd( 3d) 0.00039 1.84107 88 C 6 dyz Ryd( 3d) 0.00047 1.90748 89 C 6 dx2y2 Ryd( 3d) 0.00085 2.38116 90 C 6 dz2 Ryd( 3d) 0.00073 2.24403 91 C 7 s Cor( 1s) 2.00000 -10.18971 92 C 7 s Val( 2s) 0.96642 -0.08879 93 C 7 s Ryd( 3s) 0.00052 1.30575 94 C 7 s Ryd( 4s) 0.00005 3.97276 95 C 7 px Val( 2p) 1.16382 -0.02654 96 C 7 px Ryd( 3p) 0.00488 1.02409 97 C 7 py Val( 2p) 1.09222 -0.00290 98 C 7 py Ryd( 3p) 0.00439 0.81151 99 C 7 pz Val( 2p) 0.99553 -0.09890 100 C 7 pz Ryd( 3p) 0.00056 0.62526 101 C 7 dxy Ryd( 3d) 0.00099 2.37266 102 C 7 dxz Ryd( 3d) 0.00040 1.83626 103 C 7 dyz Ryd( 3d) 0.00051 1.91427 104 C 7 dx2y2 Ryd( 3d) 0.00086 2.37776 105 C 7 dz2 Ryd( 3d) 0.00073 2.24945 106 C 8 s Cor( 1s) 2.00000 -10.18876 107 C 8 s Val( 2s) 0.95429 -0.07927 108 C 8 s Ryd( 3s) 0.00046 1.26619 109 C 8 s Ryd( 4s) 0.00006 4.04200 110 C 8 px Val( 2p) 1.05661 0.01199 111 C 8 px Ryd( 3p) 0.00307 0.78466 112 C 8 py Val( 2p) 1.19198 -0.03818 113 C 8 py Ryd( 3p) 0.00457 1.16242 114 C 8 pz Val( 2p) 0.99670 -0.09953 115 C 8 pz Ryd( 3p) 0.00048 0.63344 116 C 8 dxy Ryd( 3d) 0.00077 2.42511 117 C 8 dxz Ryd( 3d) 0.00050 1.94942 118 C 8 dyz Ryd( 3d) 0.00032 1.80336 119 C 8 dx2y2 Ryd( 3d) 0.00107 2.38238 120 C 8 dz2 Ryd( 3d) 0.00072 2.27181 121 H 9 s Val( 1s) 0.76717 0.10706 122 H 9 s Ryd( 2s) 0.00095 0.65219 123 H 10 s Val( 1s) 0.76092 0.10935 124 H 10 s Ryd( 2s) 0.00083 0.57767 125 H 11 s Val( 1s) 0.76153 0.10966 126 H 11 s Ryd( 2s) 0.00080 0.57681 127 H 12 s Val( 1s) 0.76059 0.10947 128 H 12 s Ryd( 2s) 0.00083 0.57738 129 H 13 s Val( 1s) 0.76575 0.10422 130 H 13 s Ryd( 2s) 0.00106 0.60058 131 H 14 s Val( 1s) 0.77697 0.09673 132 H 14 s Ryd( 2s) 0.00128 0.70215 133 C 15 s Cor( 1s) 2.00000 -10.19871 134 C 15 s Val( 2s) 0.88631 -0.05085 135 C 15 s Ryd( 3s) 0.00025 1.06083 136 C 15 s Ryd( 4s) 0.00008 4.26789 137 C 15 px Val( 2p) 1.08273 -0.00242 138 C 15 px Ryd( 3p) 0.00457 1.19845 139 C 15 py Val( 2p) 1.08657 -0.00541 140 C 15 py Ryd( 3p) 0.00569 1.14585 141 C 15 pz Val( 2p) 1.00212 -0.09292 142 C 15 pz Ryd( 3p) 0.00038 0.69986 143 C 15 dxy Ryd( 3d) 0.00076 2.47024 144 C 15 dxz Ryd( 3d) 0.00059 1.92569 145 C 15 dyz Ryd( 3d) 0.00059 1.92747 146 C 15 dx2y2 Ryd( 3d) 0.00078 2.51528 147 C 15 dz2 Ryd( 3d) 0.00051 2.32456 148 C 16 s Cor( 1s) 2.00000 -10.18867 149 C 16 s Val( 2s) 0.95735 -0.08239 150 C 16 s Ryd( 3s) 0.00048 1.24613 151 C 16 s Ryd( 4s) 0.00007 4.05823 152 C 16 px Val( 2p) 1.16502 -0.03028 153 C 16 px Ryd( 3p) 0.00439 1.08540 154 C 16 py Val( 2p) 1.07995 0.00101 155 C 16 py Ryd( 3p) 0.00360 0.82475 156 C 16 pz Val( 2p) 0.99891 -0.10025 157 C 16 pz Ryd( 3p) 0.00059 0.62850 158 C 16 dxy Ryd( 3d) 0.00096 2.41446 159 C 16 dxz Ryd( 3d) 0.00038 1.83517 160 C 16 dyz Ryd( 3d) 0.00045 1.91490 161 C 16 dx2y2 Ryd( 3d) 0.00089 2.37544 162 C 16 dz2 Ryd( 3d) 0.00073 2.26105 163 C 17 s Cor( 1s) 2.00000 -10.18920 164 C 17 s Val( 2s) 0.96601 -0.08802 165 C 17 s Ryd( 3s) 0.00050 1.32701 166 C 17 s Ryd( 4s) 0.00005 3.94997 167 C 17 px Val( 2p) 1.06054 0.00891 168 C 17 px Ryd( 3p) 0.00412 0.70105 169 C 17 py Val( 2p) 1.19686 -0.03834 170 C 17 py Ryd( 3p) 0.00514 1.13155 171 C 17 pz Val( 2p) 0.99614 -0.09859 172 C 17 pz Ryd( 3p) 0.00058 0.62498 173 C 17 dxy Ryd( 3d) 0.00079 2.39011 174 C 17 dxz Ryd( 3d) 0.00056 1.95056 175 C 17 dyz Ryd( 3d) 0.00034 1.80020 176 C 17 dx2y2 Ryd( 3d) 0.00106 2.35829 177 C 17 dz2 Ryd( 3d) 0.00073 2.25390 178 C 18 s Cor( 1s) 2.00000 -10.18906 179 C 18 s Val( 2s) 0.96914 -0.09088 180 C 18 s Ryd( 3s) 0.00043 1.30713 181 C 18 s Ryd( 4s) 0.00005 3.96526 182 C 18 px Val( 2p) 1.15888 -0.02530 183 C 18 px Ryd( 3p) 0.00467 1.01218 184 C 18 py Val( 2p) 1.09400 -0.00418 185 C 18 py Ryd( 3p) 0.00421 0.81053 186 C 18 pz Val( 2p) 0.99923 -0.09901 187 C 18 pz Ryd( 3p) 0.00082 0.62547 188 C 18 dxy Ryd( 3d) 0.00100 2.36087 189 C 18 dxz Ryd( 3d) 0.00039 1.84107 190 C 18 dyz Ryd( 3d) 0.00047 1.90748 191 C 18 dx2y2 Ryd( 3d) 0.00085 2.38116 192 C 18 dz2 Ryd( 3d) 0.00073 2.24403 193 C 19 s Cor( 1s) 2.00000 -10.18971 194 C 19 s Val( 2s) 0.96642 -0.08879 195 C 19 s Ryd( 3s) 0.00052 1.30575 196 C 19 s Ryd( 4s) 0.00005 3.97276 197 C 19 px Val( 2p) 1.16382 -0.02654 198 C 19 px Ryd( 3p) 0.00488 1.02409 199 C 19 py Val( 2p) 1.09222 -0.00290 200 C 19 py Ryd( 3p) 0.00439 0.81151 201 C 19 pz Val( 2p) 0.99553 -0.09890 202 C 19 pz Ryd( 3p) 0.00056 0.62526 203 C 19 dxy Ryd( 3d) 0.00099 2.37266 204 C 19 dxz Ryd( 3d) 0.00040 1.83626 205 C 19 dyz Ryd( 3d) 0.00051 1.91427 206 C 19 dx2y2 Ryd( 3d) 0.00086 2.37776 207 C 19 dz2 Ryd( 3d) 0.00073 2.24945 208 C 20 s Cor( 1s) 2.00000 -10.18876 209 C 20 s Val( 2s) 0.95429 -0.07927 210 C 20 s Ryd( 3s) 0.00046 1.26619 211 C 20 s Ryd( 4s) 0.00006 4.04200 212 C 20 px Val( 2p) 1.05661 0.01199 213 C 20 px Ryd( 3p) 0.00307 0.78466 214 C 20 py Val( 2p) 1.19198 -0.03818 215 C 20 py Ryd( 3p) 0.00457 1.16242 216 C 20 pz Val( 2p) 0.99670 -0.09953 217 C 20 pz Ryd( 3p) 0.00048 0.63344 218 C 20 dxy Ryd( 3d) 0.00077 2.42511 219 C 20 dxz Ryd( 3d) 0.00050 1.94942 220 C 20 dyz Ryd( 3d) 0.00032 1.80336 221 C 20 dx2y2 Ryd( 3d) 0.00107 2.38238 222 C 20 dz2 Ryd( 3d) 0.00072 2.27181 223 H 21 s Val( 1s) 0.76717 0.10706 224 H 21 s Ryd( 2s) 0.00095 0.65219 225 H 22 s Val( 1s) 0.76092 0.10935 226 H 22 s Ryd( 2s) 0.00083 0.57767 227 H 23 s Val( 1s) 0.76153 0.10966 228 H 23 s Ryd( 2s) 0.00080 0.57681 229 H 24 s Val( 1s) 0.76059 0.10947 230 H 24 s Ryd( 2s) 0.00083 0.57738 231 H 25 s Val( 1s) 0.76575 0.10422 232 H 25 s Ryd( 2s) 0.00106 0.60058 233 H 26 s Val( 1s) 0.77697 0.09673 234 H 26 s Ryd( 2s) 0.00128 0.70215 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.20380 2.00000 4.19105 0.01275 6.20380 C 2 -0.20380 2.00000 4.19105 0.01275 6.20380 C 3 -0.07193 2.00000 4.05773 0.01420 6.07193 C 4 -0.21377 2.00000 4.20123 0.01254 6.21377 C 5 -0.23342 2.00000 4.21955 0.01388 6.23342 C 6 -0.23487 2.00000 4.22124 0.01364 6.23487 C 7 -0.23189 2.00000 4.21799 0.01390 6.23189 C 8 -0.21161 2.00000 4.19958 0.01204 6.21161 H 9 0.23188 0.00000 0.76717 0.00095 0.76812 H 10 0.23824 0.00000 0.76092 0.00083 0.76176 H 11 0.23767 0.00000 0.76153 0.00080 0.76233 H 12 0.23858 0.00000 0.76059 0.00083 0.76142 H 13 0.23318 0.00000 0.76575 0.00106 0.76682 H 14 0.22174 0.00000 0.77697 0.00128 0.77826 C 15 -0.07193 2.00000 4.05773 0.01420 6.07193 C 16 -0.21377 2.00000 4.20123 0.01254 6.21377 C 17 -0.23342 2.00000 4.21955 0.01388 6.23342 C 18 -0.23487 2.00000 4.22124 0.01364 6.23487 C 19 -0.23189 2.00000 4.21799 0.01390 6.23189 C 20 -0.21161 2.00000 4.19958 0.01204 6.21161 H 21 0.23188 0.00000 0.76717 0.00095 0.76812 H 22 0.23824 0.00000 0.76092 0.00083 0.76176 H 23 0.23767 0.00000 0.76153 0.00080 0.76233 H 24 0.23858 0.00000 0.76059 0.00083 0.76142 H 25 0.23318 0.00000 0.76575 0.00106 0.76682 H 26 0.22174 0.00000 0.77697 0.00128 0.77826 ==================================================================== * Total * 0.00000 27.99995 67.80263 0.19742 96.00000 Natural Population --------------------------------------------------------- Core 27.99995 ( 99.9998% of 28) Valence 67.80263 ( 99.7098% of 68) Natural Minimal Basis 95.80258 ( 99.7944% of 96) Natural Rydberg Basis 0.19742 ( 0.2056% of 96) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 2 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 3 [core]2s( 0.89)2p( 3.17)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 8 [core]2s( 0.95)2p( 3.25)3p( 0.01) H 9 1s( 0.77) H 10 1s( 0.76) H 11 1s( 0.76) H 12 1s( 0.76) H 13 1s( 0.77) H 14 1s( 0.78) C 15 [core]2s( 0.89)2p( 3.17)3p( 0.01) C 16 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 17 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 18 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 19 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 20 [core]2s( 0.95)2p( 3.25)3p( 0.01) H 21 1s( 0.77) H 22 1s( 0.76) H 23 1s( 0.76) H 24 1s( 0.76) H 25 1s( 0.77) H 26 1s( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 88.47925 7.52075 14 27 0 7 7 7 2 2 1.86 89.34272 6.65728 14 28 0 6 6 7 3 2 1.68 90.71603 5.28397 14 30 0 4 4 7 4 2 1.67 92.05803 3.94197 14 32 0 2 2 7 5 2 1.66 92.05803 3.94197 14 32 0 2 2 7 6 2 1.64 92.05803 3.94197 14 32 0 2 2 7 7 2 1.62 93.28279 2.71721 14 34 0 0 0 7 8 2 1.61 93.28279 2.71721 14 34 0 0 0 7 9 2 1.62 93.28279 2.71721 14 34 0 0 0 7 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 27.99995 (100.000% of 28) Valence Lewis 65.28284 ( 96.004% of 68) ================== ============================= Total Lewis 93.28279 ( 97.170% of 96) ----------------------------------------------------- Valence non-Lewis 2.58033 ( 2.688% of 96) Rydberg non-Lewis 0.13689 ( 0.143% of 96) ================== ============================= Total non-Lewis 2.71721 ( 2.830% of 96) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) C 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) C 19 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1) C 20 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.98281) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 38.51%)p 1.60( 61.43%)d 0.00( 0.06%) 0.0000 0.6203 -0.0178 0.0003 -0.1098 -0.0087 -0.7758 -0.0167 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0197 -0.0146 ( 50.00%) 0.7071* C 2 s( 38.51%)p 1.60( 61.43%)d 0.00( 0.06%) 0.0000 0.6203 -0.0178 0.0003 0.1098 0.0087 0.7758 0.0167 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0197 -0.0146 16. (1.86683) BD ( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0082 0.0000 0.0007 -0.0234 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0082 0.0000 -0.0007 0.0234 0.0000 0.0000 17. (1.97647) BD ( 1) C 1- C 15 ( 49.01%) 0.7001* C 1 s( 34.25%)p 1.92( 65.69%)d 0.00( 0.06%) 0.0000 0.5852 -0.0032 -0.0016 0.7234 -0.0036 0.3655 0.0080 0.0000 0.0000 0.0145 0.0000 0.0000 0.0119 -0.0150 ( 50.99%) 0.7141* C 15 s( 32.54%)p 2.07( 67.41%)d 0.00( 0.05%) 0.0000 0.5705 0.0004 0.0008 -0.7077 0.0038 -0.4162 0.0092 0.0000 0.0000 0.0143 0.0000 0.0000 0.0095 -0.0132 18. (1.97753) BD ( 1) C 1- H 26 ( 61.21%) 0.7824* C 1 s( 27.23%)p 2.67( 72.69%)d 0.00( 0.08%) 0.0000 0.5215 0.0180 0.0012 -0.6809 0.0071 0.5130 -0.0066 0.0000 0.0000 -0.0223 0.0000 0.0000 0.0059 -0.0168 ( 38.79%) 0.6228* H 26 s(100.00%) 1.0000 0.0022 19. (1.97647) BD ( 1) C 2- C 3 ( 49.01%) 0.7001* C 2 s( 34.25%)p 1.92( 65.69%)d 0.00( 0.06%) 0.0000 0.5852 -0.0032 -0.0016 -0.7234 0.0036 -0.3655 -0.0080 0.0000 0.0000 0.0145 0.0000 0.0000 0.0119 -0.0150 ( 50.99%) 0.7141* C 3 s( 32.54%)p 2.07( 67.41%)d 0.00( 0.05%) 0.0000 0.5705 0.0004 0.0008 0.7077 -0.0038 0.4162 -0.0092 0.0000 0.0000 0.0143 0.0000 0.0000 0.0095 -0.0132 20. (1.97753) BD ( 1) C 2- H 14 ( 61.21%) 0.7824* C 2 s( 27.23%)p 2.67( 72.69%)d 0.00( 0.08%) 0.0000 0.5215 0.0180 0.0012 0.6809 -0.0071 -0.5130 0.0066 0.0000 0.0000 -0.0223 0.0000 0.0000 0.0059 -0.0168 ( 38.79%) 0.6228* H 14 s(100.00%) 1.0000 0.0022 21. (1.97603) BD ( 1) C 3- C 4 ( 51.10%) 0.7148* C 3 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0007 -0.0001 0.0131 0.0137 -0.8152 -0.0026 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0173 -0.0142 ( 48.90%) 0.6993* C 4 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.07%) 0.0000 0.5948 -0.0037 -0.0030 0.0144 0.0185 0.8030 0.0076 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.0201 -0.0163 22. (1.62361) BD ( 2) C 3- C 4 ( 50.12%) 0.7079* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0018 0.0000 -0.0044 -0.0162 0.0000 0.0000 ( 49.88%) 0.7063* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0068 0.0000 -0.0102 0.0165 0.0000 0.0000 23. (1.97515) BD ( 1) C 3- C 8 ( 51.07%) 0.7147* C 3 s( 33.93%)p 1.95( 66.02%)d 0.00( 0.05%) 0.0000 0.5825 -0.0012 -0.0008 -0.7059 0.0040 0.4021 0.0147 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0098 -0.0137 ( 48.93%) 0.6995* C 8 s( 35.12%)p 1.85( 64.82%)d 0.00( 0.07%) 0.0000 0.5926 -0.0041 -0.0030 0.7225 0.0142 -0.3547 0.0143 0.0000 0.0000 -0.0172 0.0000 0.0000 0.0106 -0.0161 24. (1.98120) BD ( 1) C 4- C 5 ( 50.16%) 0.7082* C 4 s( 35.90%)p 1.78( 64.04%)d 0.00( 0.06%) 0.0000 0.5991 -0.0117 0.0002 -0.6730 0.0032 -0.4314 -0.0357 0.0000 0.0000 0.0164 0.0000 0.0000 0.0107 -0.0154 ( 49.84%) 0.7060* C 5 s( 35.49%)p 1.82( 64.45%)d 0.00( 0.07%) 0.0000 0.5957 -0.0086 -0.0004 0.6951 0.0308 0.4001 -0.0190 0.0000 0.0000 0.0186 0.0000 0.0000 0.0074 -0.0161 25. (1.98288) BD ( 1) C 4- H 13 ( 61.78%) 0.7860* C 4 s( 28.64%)p 2.49( 71.29%)d 0.00( 0.08%) 0.0000 0.5350 0.0125 0.0024 0.7384 -0.0147 -0.4092 -0.0011 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0122 -0.0158 ( 38.22%) 0.6182* H 13 s(100.00%) 1.0000 0.0020 26. (1.98128) BD ( 1) C 5- C 6 ( 50.09%) 0.7077* C 5 s( 35.41%)p 1.82( 64.53%)d 0.00( 0.06%) 0.0000 0.5950 -0.0079 -0.0007 -0.7168 -0.0300 0.3607 -0.0205 0.0000 0.0000 -0.0174 0.0000 0.0000 0.0093 -0.0157 ( 49.91%) 0.7065* C 6 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 -0.0081 -0.0006 0.6921 -0.0006 -0.4065 -0.0365 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0122 -0.0159 27. (1.66179) BD ( 2) C 5- C 6 ( 49.88%) 0.7063* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 -0.0103 0.0179 0.0000 0.0000 ( 50.12%) 0.7079* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0141 0.0000 0.0207 0.0009 0.0000 0.0000 28. (1.98329) BD ( 1) C 5- H 12 ( 62.03%) 0.7876* C 5 s( 29.04%)p 2.44( 70.88%)d 0.00( 0.07%) 0.0000 0.5387 0.0136 0.0009 0.0232 -0.0011 -0.8415 0.0156 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.0225 -0.0156 ( 37.97%) 0.6162* H 12 s(100.00%) 1.0000 0.0015 29. (1.98134) BD ( 1) C 6- C 7 ( 49.92%) 0.7065* C 6 s( 35.25%)p 1.84( 64.69%)d 0.00( 0.06%) 0.0000 0.5936 -0.0079 -0.0006 -0.0381 -0.0326 0.8026 0.0163 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0199 -0.0159 ( 50.08%) 0.7077* C 7 s( 35.34%)p 1.83( 64.59%)d 0.00( 0.06%) 0.0000 0.5944 -0.0079 -0.0008 -0.0117 -0.0319 -0.8028 -0.0169 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0196 -0.0156 30. (1.98387) BD ( 1) C 6- H 11 ( 61.99%) 0.7873* C 6 s( 29.30%)p 2.41( 70.63%)d 0.00( 0.07%) 0.0000 0.5411 0.0129 0.0010 -0.7195 0.0125 -0.4340 0.0074 0.0000 0.0000 0.0199 0.0000 0.0000 0.0105 -0.0155 ( 38.01%) 0.6165* H 11 s(100.00%) 1.0000 0.0014 31. (1.98082) BD ( 1) C 7- C 8 ( 49.82%) 0.7058* C 7 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.07%) 0.0000 0.5968 -0.0086 -0.0005 0.6750 -0.0027 0.4315 0.0360 0.0000 0.0000 0.0168 0.0000 0.0000 0.0109 -0.0160 ( 50.18%) 0.7084* C 8 s( 36.01%)p 1.78( 63.93%)d 0.00( 0.06%) 0.0000 0.6000 -0.0112 0.0003 -0.6898 -0.0299 -0.4029 0.0184 0.0000 0.0000 0.0181 0.0000 0.0000 0.0068 -0.0154 32. (1.68595) BD ( 2) C 7- C 8 ( 49.96%) 0.7068* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 0.0208 0.0009 0.0000 0.0000 ( 50.04%) 0.7074* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0068 0.0000 -0.0103 -0.0179 0.0000 0.0000 33. (1.98334) BD ( 1) C 7- H 10 ( 62.01%) 0.7875* C 7 s( 28.97%)p 2.45( 70.96%)d 0.00( 0.08%) 0.0000 0.5381 0.0135 0.0011 -0.7364 0.0134 0.4087 -0.0080 0.0000 0.0000 -0.0192 0.0000 0.0000 0.0118 -0.0156 ( 37.99%) 0.6164* H 10 s(100.00%) 1.0000 0.0015 34. (1.98205) BD ( 1) C 8- H 9 ( 61.71%) 0.7855* C 8 s( 28.80%)p 2.47( 71.13%)d 0.00( 0.08%) 0.0000 0.5365 0.0123 0.0022 -0.0258 -0.0071 0.8429 -0.0128 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0225 -0.0157 ( 38.29%) 0.6188* H 9 s(100.00%) 1.0000 0.0017 35. (1.97603) BD ( 1) C 15- C 16 ( 51.10%) 0.7148* C 15 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0007 -0.0001 -0.0131 -0.0137 0.8152 0.0026 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0173 -0.0142 ( 48.90%) 0.6993* C 16 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.07%) 0.0000 0.5948 -0.0037 -0.0030 -0.0144 -0.0185 -0.8030 -0.0076 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.0201 -0.0163 36. (1.62361) BD ( 2) C 15- C 16 ( 50.12%) 0.7079* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0018 0.0000 0.0044 0.0162 0.0000 0.0000 ( 49.88%) 0.7063* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0068 0.0000 0.0102 -0.0165 0.0000 0.0000 37. (1.97515) BD ( 1) C 15- C 20 ( 51.07%) 0.7147* C 15 s( 33.93%)p 1.95( 66.02%)d 0.00( 0.05%) 0.0000 0.5825 -0.0012 -0.0008 0.7059 -0.0040 -0.4021 -0.0147 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0098 -0.0137 ( 48.93%) 0.6995* C 20 s( 35.12%)p 1.85( 64.82%)d 0.00( 0.07%) 0.0000 0.5926 -0.0041 -0.0030 -0.7225 -0.0142 0.3547 -0.0143 0.0000 0.0000 -0.0172 0.0000 0.0000 0.0106 -0.0161 38. (1.98120) BD ( 1) C 16- C 17 ( 50.16%) 0.7082* C 16 s( 35.90%)p 1.78( 64.04%)d 0.00( 0.06%) 0.0000 0.5991 -0.0117 0.0002 0.6730 -0.0032 0.4314 0.0357 0.0000 0.0000 0.0164 0.0000 0.0000 0.0107 -0.0154 ( 49.84%) 0.7060* C 17 s( 35.49%)p 1.82( 64.45%)d 0.00( 0.07%) 0.0000 0.5957 -0.0086 -0.0004 -0.6951 -0.0308 -0.4001 0.0190 0.0000 0.0000 0.0186 0.0000 0.0000 0.0074 -0.0161 39. (1.98288) BD ( 1) C 16- H 25 ( 61.78%) 0.7860* C 16 s( 28.64%)p 2.49( 71.29%)d 0.00( 0.08%) 0.0000 0.5350 0.0125 0.0024 -0.7384 0.0147 0.4092 0.0011 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0122 -0.0158 ( 38.22%) 0.6182* H 25 s(100.00%) 1.0000 0.0020 40. (1.98128) BD ( 1) C 17- C 18 ( 50.09%) 0.7077* C 17 s( 35.41%)p 1.82( 64.53%)d 0.00( 0.06%) 0.0000 0.5950 -0.0079 -0.0007 0.7168 0.0300 -0.3607 0.0205 0.0000 0.0000 -0.0174 0.0000 0.0000 0.0093 -0.0157 ( 49.91%) 0.7065* C 18 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 -0.0081 -0.0006 -0.6921 0.0006 0.4065 0.0365 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0122 -0.0159 41. (1.66179) BD ( 2) C 17- C 18 ( 49.88%) 0.7063* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 0.0103 -0.0179 0.0000 0.0000 ( 50.12%) 0.7079* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0141 0.0000 -0.0207 -0.0009 0.0000 0.0000 42. (1.98329) BD ( 1) C 17- H 24 ( 62.03%) 0.7876* C 17 s( 29.04%)p 2.44( 70.88%)d 0.00( 0.07%) 0.0000 0.5387 0.0136 0.0009 -0.0232 0.0011 0.8415 -0.0156 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.0225 -0.0156 ( 37.97%) 0.6162* H 24 s(100.00%) 1.0000 0.0015 43. (1.98134) BD ( 1) C 18- C 19 ( 49.92%) 0.7065* C 18 s( 35.25%)p 1.84( 64.69%)d 0.00( 0.06%) 0.0000 0.5936 -0.0079 -0.0006 0.0381 0.0326 -0.8026 -0.0163 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0199 -0.0159 ( 50.08%) 0.7077* C 19 s( 35.34%)p 1.83( 64.59%)d 0.00( 0.06%) 0.0000 0.5944 -0.0079 -0.0008 0.0117 0.0319 0.8028 0.0169 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0196 -0.0156 44. (1.98387) BD ( 1) C 18- H 23 ( 61.99%) 0.7873* C 18 s( 29.30%)p 2.41( 70.63%)d 0.00( 0.07%) 0.0000 0.5411 0.0129 0.0010 0.7195 -0.0125 0.4340 -0.0074 0.0000 0.0000 0.0199 0.0000 0.0000 0.0105 -0.0155 ( 38.01%) 0.6165* H 23 s(100.00%) 1.0000 0.0014 45. (1.98082) BD ( 1) C 19- C 20 ( 49.82%) 0.7058* C 19 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.07%) 0.0000 0.5968 -0.0086 -0.0005 -0.6750 0.0027 -0.4315 -0.0360 0.0000 0.0000 0.0168 0.0000 0.0000 0.0109 -0.0160 ( 50.18%) 0.7084* C 20 s( 36.01%)p 1.78( 63.93%)d 0.00( 0.06%) 0.0000 0.6000 -0.0112 0.0003 0.6898 0.0299 0.4029 -0.0184 0.0000 0.0000 0.0181 0.0000 0.0000 0.0068 -0.0154 46. (1.68595) BD ( 2) C 19- C 20 ( 49.96%) 0.7068* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 -0.0208 -0.0009 0.0000 0.0000 ( 50.04%) 0.7074* C 20 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0068 0.0000 0.0103 0.0179 0.0000 0.0000 47. (1.98334) BD ( 1) C 19- H 22 ( 62.01%) 0.7875* C 19 s( 28.97%)p 2.45( 70.96%)d 0.00( 0.08%) 0.0000 0.5381 0.0135 0.0011 0.7364 -0.0134 -0.4087 0.0080 0.0000 0.0000 -0.0192 0.0000 0.0000 0.0118 -0.0156 ( 37.99%) 0.6164* H 22 s(100.00%) 1.0000 0.0015 48. (1.98205) BD ( 1) C 20- H 21 ( 61.71%) 0.7855* C 20 s( 28.80%)p 2.47( 71.13%)d 0.00( 0.08%) 0.0000 0.5365 0.0123 0.0022 0.0258 0.0071 -0.8429 0.0128 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0225 -0.0157 ( 38.29%) 0.6188* H 21 s(100.00%) 1.0000 0.0017 ---------------- non-Lewis ---------------------------------------------------- 49. (0.01143) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 38.51%)p 1.60( 61.43%)d 0.00( 0.06%) 0.0000 0.6203 -0.0178 0.0003 -0.1098 -0.0087 -0.7758 -0.0167 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0197 -0.0146 ( 50.00%) -0.7071* C 2 s( 38.51%)p 1.60( 61.43%)d 0.00( 0.06%) 0.0000 0.6203 -0.0178 0.0003 0.1098 0.0087 0.7758 0.0167 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0197 -0.0146 50. (0.13577) BD*( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0082 0.0000 -0.0007 0.0234 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0082 0.0000 0.0007 -0.0234 0.0000 0.0000 51. (0.02110) BD*( 1) C 1- C 15 ( 50.99%) 0.7141* C 1 s( 34.25%)p 1.92( 65.69%)d 0.00( 0.06%) 0.0000 0.5852 -0.0032 -0.0016 0.7234 -0.0036 0.3655 0.0080 0.0000 0.0000 0.0145 0.0000 0.0000 0.0119 -0.0150 ( 49.01%) -0.7001* C 15 s( 32.54%)p 2.07( 67.41%)d 0.00( 0.05%) 0.0000 0.5705 0.0004 0.0008 -0.7077 0.0038 -0.4162 0.0092 0.0000 0.0000 0.0143 0.0000 0.0000 0.0095 -0.0132 52. (0.01619) BD*( 1) C 1- H 26 ( 38.79%) 0.6228* C 1 s( 27.23%)p 2.67( 72.69%)d 0.00( 0.08%) 0.0000 -0.5215 -0.0180 -0.0012 0.6809 -0.0071 -0.5130 0.0066 0.0000 0.0000 0.0223 0.0000 0.0000 -0.0059 0.0168 ( 61.21%) -0.7824* H 26 s(100.00%) -1.0000 -0.0022 53. (0.02110) BD*( 1) C 2- C 3 ( 50.99%) 0.7141* C 2 s( 34.25%)p 1.92( 65.69%)d 0.00( 0.06%) 0.0000 0.5852 -0.0032 -0.0016 -0.7234 0.0036 -0.3655 -0.0080 0.0000 0.0000 0.0145 0.0000 0.0000 0.0119 -0.0150 ( 49.01%) -0.7001* C 3 s( 32.54%)p 2.07( 67.41%)d 0.00( 0.05%) 0.0000 0.5705 0.0004 0.0008 0.7077 -0.0038 0.4162 -0.0092 0.0000 0.0000 0.0143 0.0000 0.0000 0.0095 -0.0132 54. (0.01619) BD*( 1) C 2- H 14 ( 38.79%) 0.6228* C 2 s( 27.23%)p 2.67( 72.69%)d 0.00( 0.08%) 0.0000 -0.5215 -0.0180 -0.0012 -0.6809 0.0071 0.5130 -0.0066 0.0000 0.0000 0.0223 0.0000 0.0000 -0.0059 0.0168 ( 61.21%) -0.7824* H 14 s(100.00%) -1.0000 -0.0022 55. (0.01941) BD*( 1) C 3- C 4 ( 48.90%) 0.6993* C 3 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 -0.5785 0.0007 0.0001 -0.0131 -0.0137 0.8152 0.0026 0.0000 0.0000 0.0007 0.0000 0.0000 0.0173 0.0142 ( 51.10%) -0.7148* C 4 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.07%) 0.0000 -0.5948 0.0037 0.0030 -0.0144 -0.0185 -0.8030 -0.0076 0.0000 0.0000 0.0014 0.0000 0.0000 0.0201 0.0163 56. (0.37763) BD*( 2) C 3- C 4 ( 49.88%) 0.7063* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0018 0.0000 0.0044 0.0162 0.0000 0.0000 ( 50.12%) -0.7079* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0068 0.0000 0.0102 -0.0165 0.0000 0.0000 57. (0.02318) BD*( 1) C 3- C 8 ( 48.93%) 0.6995* C 3 s( 33.93%)p 1.95( 66.02%)d 0.00( 0.05%) 0.0000 -0.5825 0.0012 0.0008 0.7059 -0.0040 -0.4021 -0.0147 0.0000 0.0000 0.0145 0.0000 0.0000 -0.0098 0.0137 ( 51.07%) -0.7147* C 8 s( 35.12%)p 1.85( 64.82%)d 0.00( 0.07%) 0.0000 -0.5926 0.0041 0.0030 -0.7225 -0.0142 0.3547 -0.0143 0.0000 0.0000 0.0172 0.0000 0.0000 -0.0106 0.0161 58. (0.01301) BD*( 1) C 4- C 5 ( 49.84%) 0.7060* C 4 s( 35.90%)p 1.78( 64.04%)d 0.00( 0.06%) 0.0000 0.5991 -0.0117 0.0002 -0.6730 0.0032 -0.4314 -0.0357 0.0000 0.0000 0.0164 0.0000 0.0000 0.0107 -0.0154 ( 50.16%) -0.7082* C 5 s( 35.49%)p 1.82( 64.45%)d 0.00( 0.07%) 0.0000 0.5957 -0.0086 -0.0004 0.6951 0.0308 0.4001 -0.0190 0.0000 0.0000 0.0186 0.0000 0.0000 0.0074 -0.0161 59. (0.01280) BD*( 1) C 4- H 13 ( 38.22%) 0.6182* C 4 s( 28.64%)p 2.49( 71.29%)d 0.00( 0.08%) 0.0000 -0.5350 -0.0125 -0.0024 -0.7384 0.0147 0.4092 0.0011 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0122 0.0158 ( 61.78%) -0.7860* H 13 s(100.00%) -1.0000 -0.0020 60. (0.01457) BD*( 1) C 5- C 6 ( 49.91%) 0.7065* C 5 s( 35.41%)p 1.82( 64.53%)d 0.00( 0.06%) 0.0000 -0.5950 0.0079 0.0007 0.7168 0.0300 -0.3607 0.0205 0.0000 0.0000 0.0174 0.0000 0.0000 -0.0093 0.0157 ( 50.09%) -0.7077* C 6 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 -0.5948 0.0081 0.0006 -0.6921 0.0006 0.4065 0.0365 0.0000 0.0000 0.0157 0.0000 0.0000 -0.0122 0.0159 61. (0.33450) BD*( 2) C 5- C 6 ( 50.12%) 0.7079* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 -0.0103 0.0179 0.0000 0.0000 ( 49.88%) -0.7063* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0141 0.0000 0.0207 0.0009 0.0000 0.0000 62. (0.01209) BD*( 1) C 5- H 12 ( 37.97%) 0.6162* C 5 s( 29.04%)p 2.44( 70.88%)d 0.00( 0.07%) 0.0000 -0.5387 -0.0136 -0.0009 -0.0232 0.0011 0.8415 -0.0156 0.0000 0.0000 0.0014 0.0000 0.0000 0.0225 0.0156 ( 62.03%) -0.7876* H 12 s(100.00%) -1.0000 -0.0015 63. (0.01477) BD*( 1) C 6- C 7 ( 50.08%) 0.7077* C 6 s( 35.25%)p 1.84( 64.69%)d 0.00( 0.06%) 0.0000 0.5936 -0.0079 -0.0006 -0.0381 -0.0326 0.8026 0.0163 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0199 -0.0159 ( 49.92%) -0.7065* C 7 s( 35.34%)p 1.83( 64.59%)d 0.00( 0.06%) 0.0000 0.5944 -0.0079 -0.0008 -0.0117 -0.0319 -0.8028 -0.0169 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0196 -0.0156 64. (0.01200) BD*( 1) C 6- H 11 ( 38.01%) 0.6165* C 6 s( 29.30%)p 2.41( 70.63%)d 0.00( 0.07%) 0.0000 -0.5411 -0.0129 -0.0010 0.7195 -0.0125 0.4340 -0.0074 0.0000 0.0000 -0.0199 0.0000 0.0000 -0.0105 0.0155 ( 61.99%) -0.7873* H 11 s(100.00%) -1.0000 -0.0014 65. (0.01295) BD*( 1) C 7- C 8 ( 50.18%) 0.7084* C 7 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.07%) 0.0000 -0.5968 0.0086 0.0005 -0.6750 0.0027 -0.4315 -0.0360 0.0000 0.0000 -0.0168 0.0000 0.0000 -0.0109 0.0160 ( 49.82%) -0.7058* C 8 s( 36.01%)p 1.78( 63.93%)d 0.00( 0.06%) 0.0000 -0.6000 0.0112 -0.0003 0.6898 0.0299 0.4029 -0.0184 0.0000 0.0000 -0.0181 0.0000 0.0000 -0.0068 0.0154 66. (0.30699) BD*( 2) C 7- C 8 ( 50.04%) 0.7074* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 0.0208 0.0009 0.0000 0.0000 ( 49.96%) -0.7068* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0068 0.0000 -0.0103 -0.0179 0.0000 0.0000 67. (0.01205) BD*( 1) C 7- H 10 ( 37.99%) 0.6164* C 7 s( 28.97%)p 2.45( 70.96%)d 0.00( 0.08%) 0.0000 -0.5381 -0.0135 -0.0011 0.7364 -0.0134 -0.4087 0.0080 0.0000 0.0000 0.0192 0.0000 0.0000 -0.0118 0.0156 ( 62.01%) -0.7875* H 10 s(100.00%) -1.0000 -0.0015 68. (0.01332) BD*( 1) C 8- H 9 ( 38.29%) 0.6188* C 8 s( 28.80%)p 2.47( 71.13%)d 0.00( 0.08%) 0.0000 -0.5365 -0.0123 -0.0022 0.0258 0.0071 -0.8429 0.0128 0.0000 0.0000 0.0017 0.0000 0.0000 0.0225 0.0157 ( 61.71%) -0.7855* H 9 s(100.00%) -1.0000 -0.0017 69. (0.01941) BD*( 1) C 15- C 16 ( 48.90%) 0.6993* C 15 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 -0.5785 0.0007 0.0001 0.0131 0.0137 -0.8152 -0.0026 0.0000 0.0000 0.0007 0.0000 0.0000 0.0173 0.0142 ( 51.10%) -0.7148* C 16 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.07%) 0.0000 -0.5948 0.0037 0.0030 0.0144 0.0185 0.8030 0.0076 0.0000 0.0000 0.0014 0.0000 0.0000 0.0201 0.0163 70. (0.37763) BD*( 2) C 15- C 16 ( 49.88%) 0.7063* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0018 0.0000 -0.0044 -0.0162 0.0000 0.0000 ( 50.12%) -0.7079* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0068 0.0000 -0.0102 0.0165 0.0000 0.0000 71. (0.02318) BD*( 1) C 15- C 20 ( 48.93%) 0.6995* C 15 s( 33.93%)p 1.95( 66.02%)d 0.00( 0.05%) 0.0000 -0.5825 0.0012 0.0008 -0.7059 0.0040 0.4021 0.0147 0.0000 0.0000 0.0145 0.0000 0.0000 -0.0098 0.0137 ( 51.07%) -0.7147* C 20 s( 35.12%)p 1.85( 64.82%)d 0.00( 0.07%) 0.0000 -0.5926 0.0041 0.0030 0.7225 0.0142 -0.3547 0.0143 0.0000 0.0000 0.0172 0.0000 0.0000 -0.0106 0.0161 72. (0.01301) BD*( 1) C 16- C 17 ( 49.84%) 0.7060* C 16 s( 35.90%)p 1.78( 64.04%)d 0.00( 0.06%) 0.0000 0.5991 -0.0117 0.0002 0.6730 -0.0032 0.4314 0.0357 0.0000 0.0000 0.0164 0.0000 0.0000 0.0107 -0.0154 ( 50.16%) -0.7082* C 17 s( 35.49%)p 1.82( 64.45%)d 0.00( 0.07%) 0.0000 0.5957 -0.0086 -0.0004 -0.6951 -0.0308 -0.4001 0.0190 0.0000 0.0000 0.0186 0.0000 0.0000 0.0074 -0.0161 73. (0.01280) BD*( 1) C 16- H 25 ( 38.22%) 0.6182* C 16 s( 28.64%)p 2.49( 71.29%)d 0.00( 0.08%) 0.0000 -0.5350 -0.0125 -0.0024 0.7384 -0.0147 -0.4092 -0.0011 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0122 0.0158 ( 61.78%) -0.7860* H 25 s(100.00%) -1.0000 -0.0020 74. (0.01457) BD*( 1) C 17- C 18 ( 49.91%) 0.7065* C 17 s( 35.41%)p 1.82( 64.53%)d 0.00( 0.06%) 0.0000 -0.5950 0.0079 0.0007 -0.7168 -0.0300 0.3607 -0.0205 0.0000 0.0000 0.0174 0.0000 0.0000 -0.0093 0.0157 ( 50.09%) -0.7077* C 18 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 -0.5948 0.0081 0.0006 0.6921 -0.0006 -0.4065 -0.0365 0.0000 0.0000 0.0157 0.0000 0.0000 -0.0122 0.0159 75. (0.33450) BD*( 2) C 17- C 18 ( 50.12%) 0.7079* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 0.0103 -0.0179 0.0000 0.0000 ( 49.88%) -0.7063* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0141 0.0000 -0.0207 -0.0009 0.0000 0.0000 76. (0.01209) BD*( 1) C 17- H 24 ( 37.97%) 0.6162* C 17 s( 29.04%)p 2.44( 70.88%)d 0.00( 0.07%) 0.0000 -0.5387 -0.0136 -0.0009 0.0232 -0.0011 -0.8415 0.0156 0.0000 0.0000 0.0014 0.0000 0.0000 0.0225 0.0156 ( 62.03%) -0.7876* H 24 s(100.00%) -1.0000 -0.0015 77. (0.01477) BD*( 1) C 18- C 19 ( 50.08%) 0.7077* C 18 s( 35.25%)p 1.84( 64.69%)d 0.00( 0.06%) 0.0000 0.5936 -0.0079 -0.0006 0.0381 0.0326 -0.8026 -0.0163 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0199 -0.0159 ( 49.92%) -0.7065* C 19 s( 35.34%)p 1.83( 64.59%)d 0.00( 0.06%) 0.0000 0.5944 -0.0079 -0.0008 0.0117 0.0319 0.8028 0.0169 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0196 -0.0156 78. (0.01200) BD*( 1) C 18- H 23 ( 38.01%) 0.6165* C 18 s( 29.30%)p 2.41( 70.63%)d 0.00( 0.07%) 0.0000 -0.5411 -0.0129 -0.0010 -0.7195 0.0125 -0.4340 0.0074 0.0000 0.0000 -0.0199 0.0000 0.0000 -0.0105 0.0155 ( 61.99%) -0.7873* H 23 s(100.00%) -1.0000 -0.0014 79. (0.01295) BD*( 1) C 19- C 20 ( 50.18%) 0.7084* C 19 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.07%) 0.0000 -0.5968 0.0086 0.0005 0.6750 -0.0027 0.4315 0.0360 0.0000 0.0000 -0.0168 0.0000 0.0000 -0.0109 0.0160 ( 49.82%) -0.7058* C 20 s( 36.01%)p 1.78( 63.93%)d 0.00( 0.06%) 0.0000 -0.6000 0.0112 -0.0003 -0.6898 -0.0299 -0.4029 0.0184 0.0000 0.0000 -0.0181 0.0000 0.0000 -0.0068 0.0154 80. (0.30699) BD*( 2) C 19- C 20 ( 50.04%) 0.7074* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 -0.0208 -0.0009 0.0000 0.0000 ( 49.96%) -0.7068* C 20 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0068 0.0000 0.0103 0.0179 0.0000 0.0000 81. (0.01205) BD*( 1) C 19- H 22 ( 37.99%) 0.6164* C 19 s( 28.97%)p 2.45( 70.96%)d 0.00( 0.08%) 0.0000 -0.5381 -0.0135 -0.0011 -0.7364 0.0134 0.4087 -0.0080 0.0000 0.0000 0.0192 0.0000 0.0000 -0.0118 0.0156 ( 62.01%) -0.7875* H 22 s(100.00%) -1.0000 -0.0015 82. (0.01332) BD*( 1) C 20- H 21 ( 38.29%) 0.6188* C 20 s( 28.80%)p 2.47( 71.13%)d 0.00( 0.08%) 0.0000 -0.5365 -0.0123 -0.0022 -0.0258 -0.0071 0.8429 -0.0128 0.0000 0.0000 0.0017 0.0000 0.0000 0.0225 0.0157 ( 61.71%) -0.7855* H 21 s(100.00%) -1.0000 -0.0017 83. (0.00516) RY ( 1) C 1 s( 0.78%)p99.99( 94.19%)d 6.47( 5.04%) 0.0000 -0.0029 0.0864 -0.0177 0.0183 0.7242 -0.0043 -0.6457 0.0000 0.0000 -0.2089 0.0000 0.0000 0.0818 -0.0064 84. (0.00243) RY ( 2) C 1 s( 1.98%)p47.36( 93.77%)d 2.15( 4.25%) 0.0000 0.0092 0.1404 0.0004 0.0013 0.6228 -0.0158 0.7413 0.0000 0.0000 -0.1349 0.0000 0.0000 -0.1559 -0.0037 85. (0.00085) RY ( 3) C 1 s( 0.00%)p 1.00( 50.65%)d 0.97( 49.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.7115 0.0000 0.4640 0.5274 0.0000 0.0000 86. (0.00030) RY ( 4) C 1 s( 88.20%)p 0.03( 2.69%)d 0.10( 9.11%) 0.0000 0.0036 0.9383 -0.0402 0.0104 -0.1615 -0.0265 0.0061 0.0000 0.0000 -0.0713 0.0000 0.0000 0.2932 0.0074 87. (0.00029) RY ( 5) C 1 s( 0.00%)p 1.00( 49.17%)d 1.03( 50.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7012 0.0000 -0.4196 -0.5764 0.0000 0.0000 88. (0.00007) RY ( 6) C 1 s( 63.11%)p 0.03( 1.67%)d 0.56( 35.22%) 89. (0.00003) RY ( 7) C 1 s( 7.06%)p 0.70( 4.95%)d12.46( 87.99%) 90. (0.00001) RY ( 8) C 1 s( 36.67%)p 0.08( 2.90%)d 1.65( 60.43%) 91. (0.00001) RY ( 9) C 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 92. (0.00000) RY (10) C 1 s( 2.22%)p 0.01( 0.01%)d44.03( 97.77%) 93. (0.00516) RY ( 1) C 2 s( 0.78%)p99.99( 94.19%)d 6.47( 5.04%) 0.0000 -0.0029 0.0864 -0.0177 -0.0183 -0.7242 0.0043 0.6457 0.0000 0.0000 -0.2089 0.0000 0.0000 0.0818 -0.0064 94. (0.00243) RY ( 2) C 2 s( 1.98%)p47.36( 93.77%)d 2.15( 4.25%) 0.0000 0.0092 0.1404 0.0004 -0.0013 -0.6228 0.0158 -0.7413 0.0000 0.0000 -0.1349 0.0000 0.0000 -0.1559 -0.0037 95. (0.00085) RY ( 3) C 2 s( 0.00%)p 1.00( 50.65%)d 0.97( 49.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.7115 0.0000 -0.4640 -0.5274 0.0000 0.0000 96. (0.00030) RY ( 4) C 2 s( 88.20%)p 0.03( 2.69%)d 0.10( 9.11%) 0.0000 0.0036 0.9383 -0.0402 -0.0104 0.1615 0.0265 -0.0061 0.0000 0.0000 -0.0713 0.0000 0.0000 0.2932 0.0074 97. (0.00029) RY ( 5) C 2 s( 0.00%)p 1.00( 49.17%)d 1.03( 50.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7012 0.0000 0.4196 0.5764 0.0000 0.0000 98. (0.00007) RY ( 6) C 2 s( 63.11%)p 0.03( 1.67%)d 0.56( 35.22%) 99. (0.00003) RY ( 7) C 2 s( 7.06%)p 0.70( 4.95%)d12.46( 87.99%) 100. (0.00001) RY ( 8) C 2 s( 36.67%)p 0.08( 2.90%)d 1.65( 60.43%) 101. (0.00001) RY ( 9) C 2 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 102. (0.00000) RY (10) C 2 s( 2.22%)p 0.01( 0.01%)d44.03( 97.77%) 103. (0.00568) RY ( 1) C 3 s( 0.27%)p99.99( 95.89%)d14.11( 3.83%) 0.0000 -0.0008 0.0521 0.0015 0.0156 -0.0850 -0.0008 0.9754 0.0000 0.0000 0.0119 0.0000 0.0000 -0.1955 -0.0005 104. (0.00472) RY ( 2) C 3 s( 1.01%)p91.89( 92.86%)d 6.07( 6.13%) 0.0000 -0.0074 0.0992 -0.0145 0.0111 0.9609 0.0118 0.0700 0.0000 0.0000 -0.2405 0.0000 0.0000 -0.0558 0.0199 105. (0.00073) RY ( 3) C 3 s( 0.00%)p 1.00( 13.54%)d 6.38( 86.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0162 0.3677 0.0000 0.3524 0.8604 0.0000 0.0000 106. (0.00061) RY ( 4) C 3 s( 0.00%)p 1.00( 10.16%)d 8.85( 89.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 0.3187 0.0000 0.8216 -0.4726 0.0000 0.0000 107. (0.00028) RY ( 5) C 3 s( 0.00%)p 1.00( 76.33%)d 0.31( 23.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 0.8737 0.0000 -0.4480 -0.1898 0.0000 0.0000 108. (0.00021) RY ( 6) C 3 s( 76.19%)p 0.03( 2.57%)d 0.28( 21.24%) 0.0000 0.0021 0.8586 0.1570 0.0054 -0.1600 -0.0081 0.0019 0.0000 0.0000 -0.3589 0.0000 0.0000 0.2878 0.0273 109. (0.00014) RY ( 7) C 3 s( 40.84%)p 0.05( 1.94%)d 1.40( 57.23%) 0.0000 0.0029 0.4894 -0.4109 -0.0141 0.0751 0.0106 -0.1158 0.0000 0.0000 0.6038 0.0000 0.0000 -0.4480 0.0837 110. (0.00007) RY ( 8) C 3 s( 61.17%)p 0.03( 1.61%)d 0.61( 37.22%) 111. (0.00002) RY ( 9) C 3 s( 16.96%)p 0.31( 5.21%)d 4.59( 77.83%) 112. (0.00000) RY (10) C 3 s( 3.62%)p 0.00( 0.00%)d26.60( 96.37%) 113. (0.00471) RY ( 1) C 4 s( 0.01%)p99.99( 93.05%)d99.99( 6.94%) 0.0000 0.0107 -0.0014 0.0034 -0.0266 -0.8719 0.0115 0.4117 0.0000 0.0000 -0.2225 0.0000 0.0000 0.1394 -0.0211 114. (0.00198) RY ( 2) C 4 s( 0.15%)p99.99( 96.76%)d20.48( 3.09%) 0.0000 0.0130 -0.0240 0.0276 -0.0129 0.4207 -0.0239 0.8887 0.0000 0.0000 0.0923 0.0000 0.0000 0.1490 -0.0140 115. (0.00064) RY ( 3) C 4 s( 0.00%)p 1.00( 9.76%)d 9.24( 90.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 0.3124 0.0000 0.4178 0.8531 0.0000 0.0000 116. (0.00050) RY ( 4) C 4 s( 0.00%)p 1.00( 84.71%)d 0.18( 15.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.9204 0.0000 -0.3555 -0.1629 0.0000 0.0000 117. (0.00017) RY ( 5) C 4 s( 89.71%)p 0.01( 0.74%)d 0.11( 9.56%) 0.0000 0.0068 0.8920 -0.3183 -0.0188 0.0230 -0.0073 0.0802 0.0000 0.0000 -0.1222 0.0000 0.0000 -0.2565 0.1217 118. (0.00008) RY ( 6) C 4 s( 13.96%)p 0.16( 2.29%)d 6.00( 83.75%) 119. (0.00004) RY ( 7) C 4 s( 83.65%)p 0.01( 1.16%)d 0.18( 15.19%) 120. (0.00002) RY ( 8) C 4 s( 0.00%)p 1.00( 5.56%)d16.97( 94.44%) 121. (0.00000) RY ( 9) C 4 s( 10.83%)p 0.52( 5.68%)d 7.71( 83.48%) 122. (0.00000) RY (10) C 4 s( 1.76%)p 0.26( 0.45%)d55.43( 97.78%) 123. (0.00468) RY ( 1) C 5 s( 0.07%)p99.99( 92.72%)d99.99( 7.21%) 0.0000 -0.0133 0.0194 -0.0122 -0.0001 0.0497 -0.0337 -0.9610 0.0000 0.0000 0.0137 0.0000 0.0000 0.2672 0.0228 124. (0.00243) RY ( 2) C 5 s( 0.39%)p99.99( 98.57%)d 2.66( 1.04%) 0.0000 -0.0004 0.0624 -0.0044 0.0401 -0.9910 0.0017 -0.0458 0.0000 0.0000 0.1014 0.0000 0.0000 0.0095 0.0052 125. (0.00066) RY ( 3) C 5 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0473 0.0000 0.9988 -0.0065 0.0000 0.0000 126. (0.00039) RY ( 4) C 5 s( 0.00%)p 1.00( 89.39%)d 0.12( 10.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 0.9455 0.0000 0.0468 0.3223 0.0000 0.0000 127. (0.00014) RY ( 5) C 5 s( 96.73%)p 0.00( 0.26%)d 0.03( 3.02%) 0.0000 0.0046 0.9609 -0.2094 0.0016 0.0464 0.0186 0.0082 0.0000 0.0000 -0.1434 0.0000 0.0000 -0.0556 0.0806 128. (0.00012) RY ( 6) C 5 s( 1.87%)p 0.66( 1.22%)d51.90( 96.91%) 0.0000 0.0011 0.1220 -0.0616 -0.0296 0.1065 0.0012 0.0055 0.0000 0.0000 0.9820 0.0000 0.0000 -0.0642 0.0267 129. (0.00004) RY ( 7) C 5 s( 98.35%)p 0.00( 0.03%)d 0.02( 1.62%) 130. (0.00000) RY ( 8) C 5 s( 0.26%)p27.27( 7.05%)d99.99( 92.69%) 131. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 10.42%)d 8.60( 89.58%) 132. (0.00000) RY (10) C 5 s( 2.40%)p 0.12( 0.29%)d40.49( 97.31%) 133. (0.00454) RY ( 1) C 6 s( 0.16%)p99.99( 92.21%)d46.70( 7.62%) 0.0000 -0.0132 0.0352 -0.0147 -0.0278 -0.8203 -0.0168 -0.4982 0.0000 0.0000 -0.2428 0.0000 0.0000 -0.1289 0.0263 134. (0.00218) RY ( 2) C 6 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 -0.0001 0.0044 -0.0014 -0.0209 0.5159 0.0350 -0.8492 0.0000 0.0000 0.0495 0.0000 0.0000 -0.0929 -0.0002 135. (0.00063) RY ( 3) C 6 s( 0.00%)p 1.00( 19.21%)d 4.20( 80.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 -0.4383 0.0000 -0.5767 0.6894 0.0000 0.0000 136. (0.00056) RY ( 4) C 6 s( 0.00%)p 1.00( 72.17%)d 0.39( 27.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.8494 0.0000 -0.0151 0.5273 0.0000 0.0000 137. (0.00012) RY ( 5) C 6 s( 10.09%)p 0.11( 1.09%)d 8.80( 88.82%) 0.0000 0.0018 0.3026 -0.0968 0.0196 -0.0447 -0.0215 0.0899 0.0000 0.0000 0.4564 0.0000 0.0000 -0.8238 0.0331 138. (0.00011) RY ( 6) C 6 s( 88.29%)p 0.00( 0.16%)d 0.13( 11.55%) 0.0000 0.0050 0.8911 -0.2979 0.0096 0.0327 0.0167 -0.0141 0.0000 0.0000 -0.0917 0.0000 0.0000 0.3120 0.0989 139. (0.00004) RY ( 7) C 6 s( 98.31%)p 0.00( 0.01%)d 0.02( 1.69%) 140. (0.00000) RY ( 8) C 6 s( 0.09%)p82.91( 7.43%)d99.99( 92.48%) 141. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 8.66%)d10.55( 91.34%) 142. (0.00000) RY (10) C 6 s( 3.13%)p 0.11( 0.34%)d30.86( 96.53%) 143. (0.00474) RY ( 1) C 7 s( 0.09%)p99.99( 92.80%)d75.35( 7.10%) 0.0000 -0.0134 0.0251 -0.0116 -0.0298 -0.8295 0.0154 0.4888 0.0000 0.0000 0.2233 0.0000 0.0000 -0.1435 0.0235 144. (0.00242) RY ( 2) C 7 s( 0.44%)p99.99( 98.51%)d 2.42( 1.05%) 0.0000 -0.0002 0.0659 -0.0034 0.0199 -0.4986 0.0346 -0.8573 0.0000 0.0000 0.0664 0.0000 0.0000 0.0779 0.0058 145. (0.00068) RY ( 3) C 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 -0.0491 0.0000 0.4799 0.8759 0.0000 0.0000 146. (0.00036) RY ( 4) C 7 s( 0.00%)p 1.00( 88.91%)d 0.12( 11.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.9429 0.0000 0.3115 -0.1177 0.0000 0.0000 147. (0.00017) RY ( 5) C 7 s( 96.51%)p 0.00( 0.29%)d 0.03( 3.20%) 0.0000 0.0049 0.9581 -0.2172 0.0172 0.0357 -0.0071 0.0360 0.0000 0.0000 -0.1295 0.0000 0.0000 -0.0916 0.0825 148. (0.00012) RY ( 6) C 7 s( 2.13%)p 0.58( 1.24%)d45.46( 96.63%) 0.0000 0.0011 0.1220 -0.0798 -0.0124 0.0512 -0.0267 0.0945 0.0000 0.0000 0.5038 0.0000 0.0000 0.8433 0.0367 149. (0.00004) RY ( 7) C 7 s( 97.71%)p 0.00( 0.05%)d 0.02( 2.24%) 150. (0.00000) RY ( 8) C 7 s( 0.40%)p17.93( 7.10%)d99.99( 92.50%) 151. (0.00000) RY ( 9) C 7 s( 0.00%)p 1.00( 10.88%)d 8.19( 89.12%) 152. (0.00000) RY (10) C 7 s( 2.79%)p 0.05( 0.14%)d34.76( 97.07%) 153. (0.00435) RY ( 1) C 8 s( 0.02%)p99.99( 92.62%)d99.99( 7.37%) 0.0000 0.0118 -0.0006 0.0068 -0.0028 0.0572 -0.0294 -0.9602 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.2704 -0.0236 154. (0.00204) RY ( 2) C 8 s( 0.18%)p99.99( 97.35%)d14.05( 2.48%) 0.0000 -0.0122 0.0322 -0.0240 0.0264 -0.9845 -0.0013 -0.0594 0.0000 0.0000 -0.1572 0.0000 0.0000 0.0014 0.0062 155. (0.00059) RY ( 3) C 8 s( 0.00%)p 1.00( 7.02%)d13.24( 92.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0117 0.2648 0.0000 0.9642 -0.0071 0.0000 0.0000 156. (0.00043) RY ( 4) C 8 s( 0.00%)p 1.00( 85.45%)d 0.17( 14.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9244 0.0000 -0.2559 -0.2828 0.0000 0.0000 157. (0.00016) RY ( 5) C 8 s( 95.62%)p 0.01( 0.48%)d 0.04( 3.90%) 0.0000 0.0056 0.9300 -0.3021 -0.0113 0.0664 -0.0142 -0.0084 0.0000 0.0000 -0.1748 0.0000 0.0000 0.0295 0.0873 158. (0.00009) RY ( 6) C 8 s( 10.92%)p 0.18( 1.95%)d 7.98( 87.13%) 159. (0.00004) RY ( 7) C 8 s( 72.78%)p 0.03( 1.97%)d 0.35( 25.25%) 160. (0.00002) RY ( 8) C 8 s( 18.94%)p 0.30( 5.75%)d 3.97( 75.30%) 161. (0.00001) RY ( 9) C 8 s( 0.00%)p 1.00( 7.56%)d12.22( 92.44%) 162. (0.00000) RY (10) C 8 s( 1.62%)p 0.00( 0.00%)d60.75( 98.38%) 163. (0.00095) RY ( 1) H 9 s(100.00%) -0.0017 1.0000 164. (0.00083) RY ( 1) H 10 s(100.00%) -0.0015 1.0000 165. (0.00080) RY ( 1) H 11 s(100.00%) -0.0014 1.0000 166. (0.00083) RY ( 1) H 12 s(100.00%) -0.0015 1.0000 167. (0.00107) RY ( 1) H 13 s(100.00%) -0.0020 1.0000 168. (0.00128) RY ( 1) H 14 s(100.00%) -0.0022 1.0000 169. (0.00568) RY ( 1) C 15 s( 0.27%)p99.99( 95.89%)d14.11( 3.83%) 0.0000 -0.0008 0.0521 0.0015 -0.0156 0.0850 0.0008 -0.9754 0.0000 0.0000 0.0119 0.0000 0.0000 -0.1955 -0.0005 170. (0.00472) RY ( 2) C 15 s( 1.01%)p91.89( 92.86%)d 6.07( 6.13%) 0.0000 -0.0074 0.0992 -0.0145 -0.0111 -0.9609 -0.0118 -0.0700 0.0000 0.0000 -0.2405 0.0000 0.0000 -0.0558 0.0199 171. (0.00073) RY ( 3) C 15 s( 0.00%)p 1.00( 13.54%)d 6.38( 86.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.3677 0.0000 0.3524 0.8604 0.0000 0.0000 172. (0.00061) RY ( 4) C 15 s( 0.00%)p 1.00( 10.16%)d 8.85( 89.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 -0.3187 0.0000 0.8216 -0.4726 0.0000 0.0000 173. (0.00028) RY ( 5) C 15 s( 0.00%)p 1.00( 76.33%)d 0.31( 23.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 0.8737 0.0000 0.4480 0.1898 0.0000 0.0000 174. (0.00021) RY ( 6) C 15 s( 76.19%)p 0.03( 2.57%)d 0.28( 21.24%) 0.0000 0.0021 0.8586 0.1570 -0.0054 0.1600 0.0081 -0.0019 0.0000 0.0000 -0.3589 0.0000 0.0000 0.2878 0.0273 175. (0.00014) RY ( 7) C 15 s( 40.84%)p 0.05( 1.94%)d 1.40( 57.23%) 0.0000 0.0029 0.4894 -0.4109 0.0141 -0.0751 -0.0106 0.1158 0.0000 0.0000 0.6038 0.0000 0.0000 -0.4480 0.0837 176. (0.00007) RY ( 8) C 15 s( 61.17%)p 0.03( 1.61%)d 0.61( 37.22%) 177. (0.00002) RY ( 9) C 15 s( 16.96%)p 0.31( 5.21%)d 4.59( 77.83%) 178. (0.00000) RY (10) C 15 s( 3.62%)p 0.00( 0.00%)d26.60( 96.37%) 179. (0.00471) RY ( 1) C 16 s( 0.01%)p99.99( 93.05%)d99.99( 6.94%) 0.0000 0.0107 -0.0014 0.0034 0.0266 0.8719 -0.0115 -0.4117 0.0000 0.0000 -0.2225 0.0000 0.0000 0.1394 -0.0211 180. (0.00198) RY ( 2) C 16 s( 0.15%)p99.99( 96.76%)d20.48( 3.09%) 0.0000 0.0130 -0.0240 0.0276 0.0129 -0.4207 0.0239 -0.8887 0.0000 0.0000 0.0923 0.0000 0.0000 0.1490 -0.0140 181. (0.00064) RY ( 3) C 16 s( 0.00%)p 1.00( 9.76%)d 9.24( 90.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 -0.3124 0.0000 0.4178 0.8531 0.0000 0.0000 182. (0.00050) RY ( 4) C 16 s( 0.00%)p 1.00( 84.71%)d 0.18( 15.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.9204 0.0000 0.3555 0.1629 0.0000 0.0000 183. (0.00017) RY ( 5) C 16 s( 89.71%)p 0.01( 0.74%)d 0.11( 9.56%) 0.0000 0.0068 0.8920 -0.3183 0.0188 -0.0230 0.0073 -0.0802 0.0000 0.0000 -0.1222 0.0000 0.0000 -0.2565 0.1217 184. (0.00008) RY ( 6) C 16 s( 13.96%)p 0.16( 2.29%)d 6.00( 83.75%) 185. (0.00004) RY ( 7) C 16 s( 83.65%)p 0.01( 1.16%)d 0.18( 15.19%) 186. (0.00002) RY ( 8) C 16 s( 0.00%)p 1.00( 5.56%)d16.97( 94.44%) 187. (0.00000) RY ( 9) C 16 s( 10.83%)p 0.52( 5.68%)d 7.71( 83.48%) 188. (0.00000) RY (10) C 16 s( 1.76%)p 0.26( 0.45%)d55.43( 97.78%) 189. (0.00468) RY ( 1) C 17 s( 0.07%)p99.99( 92.72%)d99.99( 7.21%) 0.0000 -0.0133 0.0194 -0.0122 0.0001 -0.0497 0.0337 0.9610 0.0000 0.0000 0.0137 0.0000 0.0000 0.2672 0.0228 190. (0.00243) RY ( 2) C 17 s( 0.39%)p99.99( 98.57%)d 2.66( 1.04%) 0.0000 -0.0004 0.0624 -0.0044 -0.0401 0.9910 -0.0017 0.0458 0.0000 0.0000 0.1014 0.0000 0.0000 0.0095 0.0052 191. (0.00066) RY ( 3) C 17 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0473 0.0000 0.9988 -0.0065 0.0000 0.0000 192. (0.00039) RY ( 4) C 17 s( 0.00%)p 1.00( 89.39%)d 0.12( 10.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 0.9455 0.0000 -0.0468 -0.3223 0.0000 0.0000 193. (0.00014) RY ( 5) C 17 s( 96.73%)p 0.00( 0.26%)d 0.03( 3.02%) 0.0000 0.0046 0.9609 -0.2094 -0.0016 -0.0464 -0.0186 -0.0082 0.0000 0.0000 -0.1434 0.0000 0.0000 -0.0556 0.0806 194. (0.00012) RY ( 6) C 17 s( 1.87%)p 0.66( 1.22%)d51.90( 96.91%) 0.0000 0.0011 0.1220 -0.0616 0.0296 -0.1065 -0.0012 -0.0055 0.0000 0.0000 0.9820 0.0000 0.0000 -0.0642 0.0267 195. (0.00004) RY ( 7) C 17 s( 98.35%)p 0.00( 0.03%)d 0.02( 1.62%) 196. (0.00000) RY ( 8) C 17 s( 0.26%)p27.27( 7.05%)d99.99( 92.69%) 197. (0.00000) RY ( 9) C 17 s( 0.00%)p 1.00( 10.42%)d 8.60( 89.58%) 198. (0.00000) RY (10) C 17 s( 2.40%)p 0.12( 0.29%)d40.49( 97.31%) 199. (0.00454) RY ( 1) C 18 s( 0.16%)p99.99( 92.21%)d46.70( 7.62%) 0.0000 -0.0132 0.0352 -0.0147 0.0278 0.8203 0.0168 0.4982 0.0000 0.0000 -0.2428 0.0000 0.0000 -0.1289 0.0263 200. (0.00218) RY ( 2) C 18 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 -0.0001 0.0044 -0.0014 0.0209 -0.5159 -0.0350 0.8492 0.0000 0.0000 0.0495 0.0000 0.0000 -0.0929 -0.0002 201. (0.00063) RY ( 3) C 18 s( 0.00%)p 1.00( 19.21%)d 4.20( 80.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.4383 0.0000 -0.5767 0.6894 0.0000 0.0000 202. (0.00056) RY ( 4) C 18 s( 0.00%)p 1.00( 72.17%)d 0.39( 27.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.8494 0.0000 0.0151 -0.5273 0.0000 0.0000 203. (0.00012) RY ( 5) C 18 s( 10.09%)p 0.11( 1.09%)d 8.80( 88.82%) 0.0000 0.0018 0.3026 -0.0968 -0.0196 0.0447 0.0215 -0.0899 0.0000 0.0000 0.4564 0.0000 0.0000 -0.8238 0.0331 204. (0.00011) RY ( 6) C 18 s( 88.29%)p 0.00( 0.16%)d 0.13( 11.55%) 0.0000 0.0050 0.8911 -0.2979 -0.0096 -0.0327 -0.0167 0.0141 0.0000 0.0000 -0.0917 0.0000 0.0000 0.3120 0.0989 205. (0.00004) RY ( 7) C 18 s( 98.31%)p 0.00( 0.01%)d 0.02( 1.69%) 206. (0.00000) RY ( 8) C 18 s( 0.09%)p82.91( 7.43%)d99.99( 92.48%) 207. (0.00000) RY ( 9) C 18 s( 0.00%)p 1.00( 8.66%)d10.55( 91.34%) 208. (0.00000) RY (10) C 18 s( 3.13%)p 0.11( 0.34%)d30.86( 96.53%) 209. (0.00474) RY ( 1) C 19 s( 0.09%)p99.99( 92.80%)d75.35( 7.10%) 0.0000 -0.0134 0.0251 -0.0116 0.0298 0.8295 -0.0154 -0.4888 0.0000 0.0000 0.2233 0.0000 0.0000 -0.1435 0.0235 210. (0.00242) RY ( 2) C 19 s( 0.44%)p99.99( 98.51%)d 2.42( 1.05%) 0.0000 -0.0002 0.0659 -0.0034 -0.0199 0.4986 -0.0346 0.8573 0.0000 0.0000 0.0664 0.0000 0.0000 0.0779 0.0058 211. (0.00068) RY ( 3) C 19 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0115 0.0491 0.0000 0.4799 0.8759 0.0000 0.0000 212. (0.00036) RY ( 4) C 19 s( 0.00%)p 1.00( 88.91%)d 0.12( 11.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.9429 0.0000 -0.3115 0.1177 0.0000 0.0000 213. (0.00017) RY ( 5) C 19 s( 96.51%)p 0.00( 0.29%)d 0.03( 3.20%) 0.0000 0.0049 0.9581 -0.2172 -0.0172 -0.0357 0.0071 -0.0360 0.0000 0.0000 -0.1295 0.0000 0.0000 -0.0916 0.0825 214. (0.00012) RY ( 6) C 19 s( 2.13%)p 0.58( 1.24%)d45.46( 96.63%) 0.0000 0.0011 0.1220 -0.0798 0.0124 -0.0512 0.0267 -0.0945 0.0000 0.0000 0.5038 0.0000 0.0000 0.8433 0.0367 215. (0.00004) RY ( 7) C 19 s( 97.71%)p 0.00( 0.05%)d 0.02( 2.24%) 216. (0.00000) RY ( 8) C 19 s( 0.40%)p17.93( 7.10%)d99.99( 92.50%) 217. (0.00000) RY ( 9) C 19 s( 0.00%)p 1.00( 10.88%)d 8.19( 89.12%) 218. (0.00000) RY (10) C 19 s( 2.79%)p 0.05( 0.14%)d34.76( 97.07%) 219. (0.00435) RY ( 1) C 20 s( 0.02%)p99.99( 92.62%)d99.99( 7.37%) 0.0000 0.0118 -0.0006 0.0068 0.0028 -0.0572 0.0294 0.9602 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.2704 -0.0236 220. (0.00204) RY ( 2) C 20 s( 0.18%)p99.99( 97.35%)d14.05( 2.48%) 0.0000 -0.0122 0.0322 -0.0240 -0.0264 0.9845 0.0013 0.0594 0.0000 0.0000 -0.1572 0.0000 0.0000 0.0014 0.0062 221. (0.00059) RY ( 3) C 20 s( 0.00%)p 1.00( 7.02%)d13.24( 92.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.2648 0.0000 0.9642 -0.0071 0.0000 0.0000 222. (0.00043) RY ( 4) C 20 s( 0.00%)p 1.00( 85.45%)d 0.17( 14.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9244 0.0000 0.2559 0.2828 0.0000 0.0000 223. (0.00016) RY ( 5) C 20 s( 95.62%)p 0.01( 0.48%)d 0.04( 3.90%) 0.0000 0.0056 0.9300 -0.3021 0.0113 -0.0664 0.0142 0.0084 0.0000 0.0000 -0.1748 0.0000 0.0000 0.0295 0.0873 224. (0.00009) RY ( 6) C 20 s( 10.92%)p 0.18( 1.95%)d 7.98( 87.13%) 225. (0.00004) RY ( 7) C 20 s( 72.78%)p 0.03( 1.97%)d 0.35( 25.25%) 226. (0.00002) RY ( 8) C 20 s( 18.94%)p 0.30( 5.75%)d 3.97( 75.30%) 227. (0.00001) RY ( 9) C 20 s( 0.00%)p 1.00( 7.56%)d12.22( 92.44%) 228. (0.00000) RY (10) C 20 s( 1.62%)p 0.00( 0.00%)d60.75( 98.38%) 229. (0.00095) RY ( 1) H 21 s(100.00%) -0.0017 1.0000 230. (0.00083) RY ( 1) H 22 s(100.00%) -0.0015 1.0000 231. (0.00080) RY ( 1) H 23 s(100.00%) -0.0014 1.0000 232. (0.00083) RY ( 1) H 24 s(100.00%) -0.0015 1.0000 233. (0.00107) RY ( 1) H 25 s(100.00%) -0.0020 1.0000 234. (0.00128) RY ( 1) H 26 s(100.00%) -0.0022 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 15. BD ( 1) C 1- C 2 90.0 261.4 90.0 262.5 1.1 90.0 82.5 1.1 16. BD ( 2) C 1- C 2 90.0 261.4 0.9 263.1 89.1 0.9 83.1 89.1 17. BD ( 1) C 1- C 15 90.0 28.6 90.0 26.4 2.2 -- -- -- 19. BD ( 1) C 2- C 3 90.0 208.6 90.0 206.4 2.2 -- -- -- 21. BD ( 1) C 3- C 4 90.0 270.0 90.0 271.4 1.4 -- -- -- 22. BD ( 2) C 3- C 4 90.0 270.0 0.7 256.5 89.4 0.6 112.0 89.4 23. BD ( 1) C 3- C 8 90.0 152.3 90.0 150.3 2.0 -- -- -- 24. BD ( 1) C 4- C 5 90.0 211.4 90.0 213.1 1.7 90.0 29.7 1.7 26. BD ( 1) C 5- C 6 90.0 151.5 90.0 153.4 1.9 90.0 329.5 2.0 27. BD ( 2) C 5- C 6 90.0 151.5 0.7 129.0 89.4 0.7 353.5 89.4 29. BD ( 1) C 6- C 7 90.0 90.8 90.0 92.8 1.9 90.0 269.0 1.9 31. BD ( 1) C 7- C 8 90.0 31.4 90.0 32.9 1.5 90.0 210.0 1.4 32. BD ( 2) C 7- C 8 90.0 31.4 0.7 11.9 89.3 0.7 230.0 89.3 35. BD ( 1) C 15- C 16 90.0 90.0 90.0 91.4 1.4 -- -- -- 36. BD ( 2) C 15- C 16 90.0 90.0 0.7 76.5 89.4 0.6 292.0 89.4 37. BD ( 1) C 15- C 20 90.0 332.3 90.0 330.3 2.0 -- -- -- 38. BD ( 1) C 16- C 17 90.0 31.4 90.0 33.1 1.7 90.0 209.7 1.7 40. BD ( 1) C 17- C 18 90.0 331.5 90.0 333.4 1.9 90.0 149.5 2.0 41. BD ( 2) C 17- C 18 90.0 331.5 0.7 309.0 89.4 0.7 173.5 89.4 43. BD ( 1) C 18- C 19 90.0 270.8 90.0 272.8 1.9 90.0 89.0 1.9 45. BD ( 1) C 19- C 20 90.0 211.4 90.0 212.9 1.5 90.0 30.0 1.4 46. BD ( 2) C 19- C 20 90.0 211.4 0.7 191.9 89.3 0.7 50.0 89.3 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 15. BD ( 1) C 1- C 2 51. BD*( 1) C 1- C 15 2.04 1.11 0.043 15. BD ( 1) C 1- C 2 52. BD*( 1) C 1- H 26 1.54 1.07 0.036 15. BD ( 1) C 1- C 2 53. BD*( 1) C 2- C 3 2.04 1.11 0.043 15. BD ( 1) C 1- C 2 54. BD*( 1) C 2- H 14 1.54 1.07 0.036 15. BD ( 1) C 1- C 2 55. BD*( 1) C 3- C 4 1.27 1.18 0.034 15. BD ( 1) C 1- C 2 69. BD*( 1) C 15- C 16 1.27 1.18 0.034 15. BD ( 1) C 1- C 2 103. RY ( 1) C 3 1.94 1.83 0.053 15. BD ( 1) C 1- C 2 104. RY ( 2) C 3 0.74 1.93 0.034 15. BD ( 1) C 1- C 2 169. RY ( 1) C 15 1.94 1.83 0.053 15. BD ( 1) C 1- C 2 170. RY ( 2) C 15 0.74 1.93 0.034 16. BD ( 2) C 1- C 2 56. BD*( 2) C 3- C 4 14.42 0.30 0.059 16. BD ( 2) C 1- C 2 70. BD*( 2) C 15- C 16 14.42 0.30 0.059 16. BD ( 2) C 1- C 2 105. RY ( 3) C 3 0.58 2.01 0.031 16. BD ( 2) C 1- C 2 171. RY ( 3) C 15 0.58 2.01 0.031 17. BD ( 1) C 1- C 15 49. BD*( 1) C 1- C 2 2.04 1.22 0.045 17. BD ( 1) C 1- C 15 53. BD*( 1) C 2- C 3 2.56 1.06 0.047 17. BD ( 1) C 1- C 15 69. BD*( 1) C 15- C 16 1.43 1.13 0.036 17. BD ( 1) C 1- C 15 71. BD*( 1) C 15- C 20 1.70 1.13 0.039 17. BD ( 1) C 1- C 15 72. BD*( 1) C 16- C 17 1.71 1.15 0.040 17. BD ( 1) C 1- C 15 79. BD*( 1) C 19- C 20 1.52 1.15 0.037 17. BD ( 1) C 1- C 15 93. RY ( 1) C 2 1.59 1.79 0.048 17. BD ( 1) C 1- C 15 179. RY ( 1) C 16 1.28 1.84 0.043 17. BD ( 1) C 1- C 15 219. RY ( 1) C 20 0.76 1.85 0.033 18. BD ( 1) C 1- H 26 49. BD*( 1) C 1- C 2 0.85 1.15 0.028 18. BD ( 1) C 1- H 26 54. BD*( 1) C 2- H 14 4.08 0.95 0.055 18. BD ( 1) C 1- H 26 71. BD*( 1) C 15- C 20 3.77 1.05 0.056 18. BD ( 1) C 1- H 26 94. RY ( 2) C 2 0.83 1.44 0.031 18. BD ( 1) C 1- H 26 169. RY ( 1) C 15 1.15 1.70 0.039 19. BD ( 1) C 2- C 3 49. BD*( 1) C 1- C 2 2.04 1.22 0.045 19. BD ( 1) C 2- C 3 51. BD*( 1) C 1- C 15 2.56 1.06 0.047 19. BD ( 1) C 2- C 3 55. BD*( 1) C 3- C 4 1.43 1.13 0.036 19. BD ( 1) C 2- C 3 57. BD*( 1) C 3- C 8 1.70 1.13 0.039 19. BD ( 1) C 2- C 3 58. BD*( 1) C 4- C 5 1.71 1.15 0.040 19. BD ( 1) C 2- C 3 65. BD*( 1) C 7- C 8 1.52 1.15 0.037 19. BD ( 1) C 2- C 3 83. RY ( 1) C 1 1.59 1.79 0.048 19. BD ( 1) C 2- C 3 113. RY ( 1) C 4 1.28 1.84 0.043 19. BD ( 1) C 2- C 3 153. RY ( 1) C 8 0.76 1.85 0.033 20. BD ( 1) C 2- H 14 49. BD*( 1) C 1- C 2 0.85 1.15 0.028 20. BD ( 1) C 2- H 14 52. BD*( 1) C 1- H 26 4.08 0.95 0.055 20. BD ( 1) C 2- H 14 57. BD*( 1) C 3- C 8 3.77 1.05 0.056 20. BD ( 1) C 2- H 14 84. RY ( 2) C 1 0.83 1.44 0.031 20. BD ( 1) C 2- H 14 103. RY ( 1) C 3 1.15 1.70 0.039 21. BD ( 1) C 3- C 4 49. BD*( 1) C 1- C 2 1.52 1.24 0.039 21. BD ( 1) C 3- C 4 53. BD*( 1) C 2- C 3 1.55 1.08 0.037 21. BD ( 1) C 3- C 4 57. BD*( 1) C 3- C 8 2.25 1.15 0.045 21. BD ( 1) C 3- C 4 58. BD*( 1) C 4- C 5 1.67 1.17 0.039 21. BD ( 1) C 3- C 4 59. BD*( 1) C 4- H 13 0.96 1.05 0.028 21. BD ( 1) C 3- C 4 62. BD*( 1) C 5- H 12 1.77 1.05 0.039 21. BD ( 1) C 3- C 4 68. BD*( 1) C 8- H 9 1.92 1.05 0.040 21. BD ( 1) C 3- C 4 93. RY ( 1) C 2 1.32 1.81 0.044 21. BD ( 1) C 3- C 4 123. RY ( 1) C 5 1.04 1.84 0.039 21. BD ( 1) C 3- C 4 124. RY ( 2) C 5 0.93 1.29 0.031 21. BD ( 1) C 3- C 4 153. RY ( 1) C 8 0.62 1.86 0.030 22. BD ( 2) C 3- C 4 50. BD*( 2) C 1- C 2 17.12 0.29 0.063 22. BD ( 2) C 3- C 4 61. BD*( 2) C 5- C 6 21.28 0.28 0.068 22. BD ( 2) C 3- C 4 66. BD*( 2) C 7- C 8 19.48 0.28 0.066 22. BD ( 2) C 3- C 4 95. RY ( 3) C 2 1.17 1.51 0.038 22. BD ( 2) C 3- C 4 116. RY ( 4) C 4 0.52 1.04 0.021 22. BD ( 2) C 3- C 4 126. RY ( 4) C 5 1.73 0.95 0.036 22. BD ( 2) C 3- C 4 155. RY ( 3) C 8 0.76 2.09 0.036 22. BD ( 2) C 3- C 4 156. RY ( 4) C 8 0.77 1.02 0.025 23. BD ( 1) C 3- C 8 53. BD*( 1) C 2- C 3 1.83 1.08 0.040 23. BD ( 1) C 3- C 8 54. BD*( 1) C 2- H 14 0.95 1.04 0.028 23. BD ( 1) C 3- C 8 55. BD*( 1) C 3- C 4 2.26 1.15 0.045 23. BD ( 1) C 3- C 8 59. BD*( 1) C 4- H 13 1.81 1.05 0.039 23. BD ( 1) C 3- C 8 65. BD*( 1) C 7- C 8 1.77 1.17 0.041 23. BD ( 1) C 3- C 8 67. BD*( 1) C 7- H 10 1.76 1.05 0.038 23. BD ( 1) C 3- C 8 68. BD*( 1) C 8- H 9 1.00 1.05 0.029 23. BD ( 1) C 3- C 8 93. RY ( 1) C 2 0.92 1.81 0.037 23. BD ( 1) C 3- C 8 113. RY ( 1) C 4 0.62 1.86 0.030 23. BD ( 1) C 3- C 8 143. RY ( 1) C 7 1.05 1.84 0.039 23. BD ( 1) C 3- C 8 144. RY ( 2) C 7 0.91 1.30 0.031 24. BD ( 1) C 4- C 5 53. BD*( 1) C 2- C 3 2.44 1.09 0.046 24. BD ( 1) C 4- C 5 55. BD*( 1) C 3- C 4 1.78 1.15 0.040 24. BD ( 1) C 4- C 5 59. BD*( 1) C 4- H 13 1.08 1.06 0.030 24. BD ( 1) C 4- C 5 60. BD*( 1) C 5- C 6 1.66 1.17 0.039 24. BD ( 1) C 4- C 5 62. BD*( 1) C 5- H 12 1.03 1.06 0.029 24. BD ( 1) C 4- C 5 64. BD*( 1) C 6- H 11 1.93 1.06 0.040 24. BD ( 1) C 4- C 5 104. RY ( 2) C 3 2.26 1.91 0.059 24. BD ( 1) C 4- C 5 133. RY ( 1) C 6 0.91 1.85 0.037 24. BD ( 1) C 4- C 5 134. RY ( 2) C 6 0.83 1.29 0.029 25. BD ( 1) C 4- H 13 57. BD*( 1) C 3- C 8 3.46 1.05 0.054 25. BD ( 1) C 4- H 13 60. BD*( 1) C 5- C 6 3.09 1.07 0.051 25. BD ( 1) C 4- H 13 104. RY ( 2) C 3 1.02 1.81 0.038 25. BD ( 1) C 4- H 13 123. RY ( 1) C 5 0.96 1.75 0.037 26. BD ( 1) C 5- C 6 58. BD*( 1) C 4- C 5 1.65 1.17 0.039 26. BD ( 1) C 5- C 6 59. BD*( 1) C 4- H 13 1.95 1.05 0.040 26. BD ( 1) C 5- C 6 62. BD*( 1) C 5- H 12 1.03 1.06 0.029 26. BD ( 1) C 5- C 6 63. BD*( 1) C 6- C 7 1.53 1.16 0.038 26. BD ( 1) C 5- C 6 64. BD*( 1) C 6- H 11 1.02 1.06 0.029 26. BD ( 1) C 5- C 6 67. BD*( 1) C 7- H 10 1.93 1.06 0.040 26. BD ( 1) C 5- C 6 113. RY ( 1) C 4 0.91 1.87 0.037 26. BD ( 1) C 5- C 6 114. RY ( 2) C 4 0.97 1.40 0.033 26. BD ( 1) C 5- C 6 143. RY ( 1) C 7 0.94 1.85 0.037 26. BD ( 1) C 5- C 6 144. RY ( 2) C 7 0.91 1.30 0.031 27. BD ( 2) C 5- C 6 56. BD*( 2) C 3- C 4 20.33 0.28 0.068 27. BD ( 2) C 5- C 6 66. BD*( 2) C 7- C 8 20.12 0.28 0.067 27. BD ( 2) C 5- C 6 116. RY ( 4) C 4 2.02 1.04 0.041 27. BD ( 2) C 5- C 6 136. RY ( 4) C 6 0.53 1.20 0.023 27. BD ( 2) C 5- C 6 145. RY ( 3) C 7 0.52 2.19 0.030 27. BD ( 2) C 5- C 6 146. RY ( 4) C 7 1.36 0.96 0.032 28. BD ( 1) C 5- H 12 55. BD*( 1) C 3- C 4 3.32 1.06 0.053 28. BD ( 1) C 5- H 12 63. BD*( 1) C 6- C 7 3.03 1.06 0.051 28. BD ( 1) C 5- H 12 113. RY ( 1) C 4 0.87 1.77 0.035 28. BD ( 1) C 5- H 12 133. RY ( 1) C 6 0.92 1.76 0.036 29. BD ( 1) C 6- C 7 60. BD*( 1) C 5- C 6 1.53 1.17 0.038 29. BD ( 1) C 6- C 7 62. BD*( 1) C 5- H 12 1.99 1.06 0.041 29. BD ( 1) C 6- C 7 64. BD*( 1) C 6- H 11 0.99 1.06 0.029 29. BD ( 1) C 6- C 7 65. BD*( 1) C 7- C 8 1.62 1.18 0.039 29. BD ( 1) C 6- C 7 67. BD*( 1) C 7- H 10 0.99 1.06 0.029 29. BD ( 1) C 6- C 7 68. BD*( 1) C 8- H 9 1.91 1.06 0.040 29. BD ( 1) C 6- C 7 123. RY ( 1) C 5 0.93 1.85 0.037 29. BD ( 1) C 6- C 7 124. RY ( 2) C 5 0.91 1.30 0.031 29. BD ( 1) C 6- C 7 153. RY ( 1) C 8 1.07 1.87 0.040 29. BD ( 1) C 6- C 7 154. RY ( 2) C 8 0.80 1.42 0.030 30. BD ( 1) C 6- H 11 58. BD*( 1) C 4- C 5 3.05 1.08 0.051 30. BD ( 1) C 6- H 11 65. BD*( 1) C 7- C 8 3.03 1.08 0.051 30. BD ( 1) C 6- H 11 123. RY ( 1) C 5 0.92 1.75 0.036 30. BD ( 1) C 6- H 11 143. RY ( 1) C 7 0.91 1.75 0.036 31. BD ( 1) C 7- C 8 53. BD*( 1) C 2- C 3 2.69 1.09 0.048 31. BD ( 1) C 7- C 8 57. BD*( 1) C 3- C 8 1.90 1.16 0.042 31. BD ( 1) C 7- C 8 63. BD*( 1) C 6- C 7 1.64 1.16 0.039 31. BD ( 1) C 7- C 8 64. BD*( 1) C 6- H 11 1.86 1.06 0.040 31. BD ( 1) C 7- C 8 67. BD*( 1) C 7- H 10 1.03 1.06 0.029 31. BD ( 1) C 7- C 8 68. BD*( 1) C 8- H 9 1.14 1.06 0.031 31. BD ( 1) C 7- C 8 103. RY ( 1) C 3 2.14 1.81 0.056 31. BD ( 1) C 7- C 8 133. RY ( 1) C 6 0.89 1.85 0.036 31. BD ( 1) C 7- C 8 134. RY ( 2) C 6 0.84 1.29 0.029 31. BD ( 1) C 7- C 8 163. RY ( 1) H 9 0.50 1.23 0.022 32. BD ( 2) C 7- C 8 56. BD*( 2) C 3- C 4 19.85 0.28 0.067 32. BD ( 2) C 7- C 8 61. BD*( 2) C 5- C 6 19.59 0.28 0.066 32. BD ( 2) C 7- C 8 107. RY ( 5) C 3 1.07 1.23 0.032 32. BD ( 2) C 7- C 8 136. RY ( 4) C 6 1.89 1.20 0.043 33. BD ( 1) C 7- H 10 57. BD*( 1) C 3- C 8 3.40 1.06 0.053 33. BD ( 1) C 7- H 10 60. BD*( 1) C 5- C 6 3.00 1.07 0.051 33. BD ( 1) C 7- H 10 65. BD*( 1) C 7- C 8 0.51 1.08 0.021 33. BD ( 1) C 7- H 10 133. RY ( 1) C 6 0.91 1.76 0.036 33. BD ( 1) C 7- H 10 153. RY ( 1) C 8 0.93 1.77 0.036 34. BD ( 1) C 8- H 9 55. BD*( 1) C 3- C 4 3.36 1.06 0.053 34. BD ( 1) C 8- H 9 57. BD*( 1) C 3- C 8 0.55 1.06 0.022 34. BD ( 1) C 8- H 9 63. BD*( 1) C 6- C 7 3.20 1.06 0.052 34. BD ( 1) C 8- H 9 104. RY ( 2) C 3 0.83 1.81 0.035 34. BD ( 1) C 8- H 9 143. RY ( 1) C 7 0.98 1.75 0.037 35. BD ( 1) C 15- C 16 49. BD*( 1) C 1- C 2 1.52 1.24 0.039 35. BD ( 1) C 15- C 16 51. BD*( 1) C 1- C 15 1.55 1.08 0.037 35. BD ( 1) C 15- C 16 71. BD*( 1) C 15- C 20 2.25 1.15 0.045 35. BD ( 1) C 15- C 16 72. BD*( 1) C 16- C 17 1.67 1.17 0.039 35. BD ( 1) C 15- C 16 73. BD*( 1) C 16- H 25 0.96 1.05 0.028 35. BD ( 1) C 15- C 16 76. BD*( 1) C 17- H 24 1.77 1.05 0.039 35. BD ( 1) C 15- C 16 82. BD*( 1) C 20- H 21 1.92 1.05 0.040 35. BD ( 1) C 15- C 16 83. RY ( 1) C 1 1.32 1.81 0.044 35. BD ( 1) C 15- C 16 189. RY ( 1) C 17 1.04 1.84 0.039 35. BD ( 1) C 15- C 16 190. RY ( 2) C 17 0.93 1.29 0.031 35. BD ( 1) C 15- C 16 219. RY ( 1) C 20 0.62 1.86 0.030 36. BD ( 2) C 15- C 16 50. BD*( 2) C 1- C 2 17.12 0.29 0.063 36. BD ( 2) C 15- C 16 75. BD*( 2) C 17- C 18 21.28 0.28 0.068 36. BD ( 2) C 15- C 16 80. BD*( 2) C 19- C 20 19.48 0.28 0.066 36. BD ( 2) C 15- C 16 85. RY ( 3) C 1 1.17 1.51 0.038 36. BD ( 2) C 15- C 16 182. RY ( 4) C 16 0.52 1.04 0.021 36. BD ( 2) C 15- C 16 192. RY ( 4) C 17 1.73 0.95 0.036 36. BD ( 2) C 15- C 16 221. RY ( 3) C 20 0.76 2.09 0.036 36. BD ( 2) C 15- C 16 222. RY ( 4) C 20 0.77 1.02 0.025 37. BD ( 1) C 15- C 20 51. BD*( 1) C 1- C 15 1.83 1.08 0.040 37. BD ( 1) C 15- C 20 52. BD*( 1) C 1- H 26 0.95 1.04 0.028 37. BD ( 1) C 15- C 20 69. BD*( 1) C 15- C 16 2.26 1.15 0.045 37. BD ( 1) C 15- C 20 73. BD*( 1) C 16- H 25 1.81 1.05 0.039 37. BD ( 1) C 15- C 20 79. BD*( 1) C 19- C 20 1.77 1.17 0.041 37. BD ( 1) C 15- C 20 81. BD*( 1) C 19- H 22 1.76 1.05 0.038 37. BD ( 1) C 15- C 20 82. BD*( 1) C 20- H 21 1.00 1.05 0.029 37. BD ( 1) C 15- C 20 83. RY ( 1) C 1 0.92 1.81 0.037 37. BD ( 1) C 15- C 20 179. RY ( 1) C 16 0.62 1.86 0.030 37. BD ( 1) C 15- C 20 209. RY ( 1) C 19 1.05 1.84 0.039 37. BD ( 1) C 15- C 20 210. RY ( 2) C 19 0.91 1.30 0.031 38. BD ( 1) C 16- C 17 51. BD*( 1) C 1- C 15 2.44 1.09 0.046 38. BD ( 1) C 16- C 17 69. BD*( 1) C 15- C 16 1.78 1.15 0.040 38. BD ( 1) C 16- C 17 73. BD*( 1) C 16- H 25 1.08 1.06 0.030 38. BD ( 1) C 16- C 17 74. BD*( 1) C 17- C 18 1.66 1.17 0.039 38. BD ( 1) C 16- C 17 76. BD*( 1) C 17- H 24 1.03 1.06 0.029 38. BD ( 1) C 16- C 17 78. BD*( 1) C 18- H 23 1.93 1.06 0.040 38. BD ( 1) C 16- C 17 170. RY ( 2) C 15 2.26 1.91 0.059 38. BD ( 1) C 16- C 17 199. RY ( 1) C 18 0.91 1.85 0.037 38. BD ( 1) C 16- C 17 200. RY ( 2) C 18 0.83 1.29 0.029 39. BD ( 1) C 16- H 25 71. BD*( 1) C 15- C 20 3.46 1.05 0.054 39. BD ( 1) C 16- H 25 74. BD*( 1) C 17- C 18 3.09 1.07 0.051 39. BD ( 1) C 16- H 25 170. RY ( 2) C 15 1.02 1.81 0.038 39. BD ( 1) C 16- H 25 189. RY ( 1) C 17 0.96 1.75 0.037 40. BD ( 1) C 17- C 18 72. BD*( 1) C 16- C 17 1.65 1.17 0.039 40. BD ( 1) C 17- C 18 73. BD*( 1) C 16- H 25 1.95 1.05 0.040 40. BD ( 1) C 17- C 18 76. BD*( 1) C 17- H 24 1.03 1.06 0.029 40. BD ( 1) C 17- C 18 77. BD*( 1) C 18- C 19 1.53 1.16 0.038 40. BD ( 1) C 17- C 18 78. BD*( 1) C 18- H 23 1.02 1.06 0.029 40. BD ( 1) C 17- C 18 81. BD*( 1) C 19- H 22 1.93 1.06 0.040 40. BD ( 1) C 17- C 18 179. RY ( 1) C 16 0.91 1.87 0.037 40. BD ( 1) C 17- C 18 180. RY ( 2) C 16 0.97 1.40 0.033 40. BD ( 1) C 17- C 18 209. RY ( 1) C 19 0.94 1.85 0.037 40. BD ( 1) C 17- C 18 210. RY ( 2) C 19 0.91 1.30 0.031 41. BD ( 2) C 17- C 18 70. BD*( 2) C 15- C 16 20.33 0.28 0.068 41. BD ( 2) C 17- C 18 80. BD*( 2) C 19- C 20 20.12 0.28 0.067 41. BD ( 2) C 17- C 18 182. RY ( 4) C 16 2.02 1.04 0.041 41. BD ( 2) C 17- C 18 202. RY ( 4) C 18 0.53 1.20 0.023 41. BD ( 2) C 17- C 18 211. RY ( 3) C 19 0.52 2.19 0.030 41. BD ( 2) C 17- C 18 212. RY ( 4) C 19 1.36 0.96 0.032 42. BD ( 1) C 17- H 24 69. BD*( 1) C 15- C 16 3.32 1.06 0.053 42. BD ( 1) C 17- H 24 77. BD*( 1) C 18- C 19 3.03 1.06 0.051 42. BD ( 1) C 17- H 24 179. RY ( 1) C 16 0.87 1.77 0.035 42. BD ( 1) C 17- H 24 199. RY ( 1) C 18 0.92 1.76 0.036 43. BD ( 1) C 18- C 19 74. BD*( 1) C 17- C 18 1.53 1.17 0.038 43. BD ( 1) C 18- C 19 76. BD*( 1) C 17- H 24 1.99 1.06 0.041 43. BD ( 1) C 18- C 19 78. BD*( 1) C 18- H 23 0.99 1.06 0.029 43. BD ( 1) C 18- C 19 79. BD*( 1) C 19- C 20 1.62 1.18 0.039 43. BD ( 1) C 18- C 19 81. BD*( 1) C 19- H 22 0.99 1.06 0.029 43. BD ( 1) C 18- C 19 82. BD*( 1) C 20- H 21 1.91 1.06 0.040 43. BD ( 1) C 18- C 19 189. RY ( 1) C 17 0.93 1.85 0.037 43. BD ( 1) C 18- C 19 190. RY ( 2) C 17 0.91 1.30 0.031 43. BD ( 1) C 18- C 19 219. RY ( 1) C 20 1.07 1.87 0.040 43. BD ( 1) C 18- C 19 220. RY ( 2) C 20 0.80 1.42 0.030 44. BD ( 1) C 18- H 23 72. BD*( 1) C 16- C 17 3.05 1.08 0.051 44. BD ( 1) C 18- H 23 79. BD*( 1) C 19- C 20 3.03 1.08 0.051 44. BD ( 1) C 18- H 23 189. RY ( 1) C 17 0.92 1.75 0.036 44. BD ( 1) C 18- H 23 209. RY ( 1) C 19 0.91 1.75 0.036 45. BD ( 1) C 19- C 20 51. BD*( 1) C 1- C 15 2.69 1.09 0.048 45. BD ( 1) C 19- C 20 71. BD*( 1) C 15- C 20 1.90 1.16 0.042 45. BD ( 1) C 19- C 20 77. BD*( 1) C 18- C 19 1.64 1.16 0.039 45. BD ( 1) C 19- C 20 78. BD*( 1) C 18- H 23 1.86 1.06 0.040 45. BD ( 1) C 19- C 20 81. BD*( 1) C 19- H 22 1.03 1.06 0.029 45. BD ( 1) C 19- C 20 82. BD*( 1) C 20- H 21 1.14 1.06 0.031 45. BD ( 1) C 19- C 20 169. RY ( 1) C 15 2.14 1.81 0.056 45. BD ( 1) C 19- C 20 199. RY ( 1) C 18 0.89 1.85 0.036 45. BD ( 1) C 19- C 20 200. RY ( 2) C 18 0.84 1.29 0.029 45. BD ( 1) C 19- C 20 229. RY ( 1) H 21 0.50 1.23 0.022 46. BD ( 2) C 19- C 20 70. BD*( 2) C 15- C 16 19.85 0.28 0.067 46. BD ( 2) C 19- C 20 75. BD*( 2) C 17- C 18 19.59 0.28 0.066 46. BD ( 2) C 19- C 20 173. RY ( 5) C 15 1.07 1.23 0.032 46. BD ( 2) C 19- C 20 202. RY ( 4) C 18 1.89 1.20 0.043 47. BD ( 1) C 19- H 22 71. BD*( 1) C 15- C 20 3.40 1.06 0.053 47. BD ( 1) C 19- H 22 74. BD*( 1) C 17- C 18 3.00 1.07 0.051 47. BD ( 1) C 19- H 22 79. BD*( 1) C 19- C 20 0.51 1.08 0.021 47. BD ( 1) C 19- H 22 199. RY ( 1) C 18 0.91 1.76 0.036 47. BD ( 1) C 19- H 22 219. RY ( 1) C 20 0.93 1.77 0.036 48. BD ( 1) C 20- H 21 69. BD*( 1) C 15- C 16 3.36 1.06 0.053 48. BD ( 1) C 20- H 21 71. BD*( 1) C 15- C 20 0.55 1.06 0.022 48. BD ( 1) C 20- H 21 77. BD*( 1) C 18- C 19 3.20 1.06 0.052 48. BD ( 1) C 20- H 21 170. RY ( 2) C 15 0.83 1.81 0.035 48. BD ( 1) C 20- H 21 209. RY ( 1) C 19 0.98 1.75 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C14H12) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.19157 2. CR ( 1) C 2 2.00000 -10.19157 3. CR ( 1) C 3 2.00000 -10.19871 4. CR ( 1) C 4 2.00000 -10.18867 5. CR ( 1) C 5 2.00000 -10.18920 6. CR ( 1) C 6 2.00000 -10.18906 7. CR ( 1) C 7 2.00000 -10.18971 8. CR ( 1) C 8 2.00000 -10.18876 9. CR ( 1) C 15 2.00000 -10.19871 10. CR ( 1) C 16 2.00000 -10.18867 11. CR ( 1) C 17 2.00000 -10.18920 12. CR ( 1) C 18 2.00000 -10.18906 13. CR ( 1) C 19 2.00000 -10.18971 14. CR ( 1) C 20 2.00000 -10.18876 15. BD ( 1) C 1- C 2 1.98281 -0.60361 51(g),53(g),103(v),169(v) 52(g),54(g),55(v),69(v) 104(v),170(v) 16. BD ( 2) C 1- C 2 1.86683 -0.25722 56(v),70(v),105(v),171(v) 17. BD ( 1) C 1- C 15 1.97647 -0.55324 53(v),49(g),72(v),71(g) 93(v),79(v),69(g),179(v) 219(v) 18. BD ( 1) C 1- H 26 1.97753 -0.47624 54(v),71(v),169(v),49(g) 94(v) 19. BD ( 1) C 2- C 3 1.97647 -0.55324 51(v),49(g),58(v),57(g) 83(v),65(v),55(g),113(v) 153(v) 20. BD ( 1) C 2- H 14 1.97753 -0.47624 52(v),57(v),103(v),49(g) 84(v) 21. BD ( 1) C 3- C 4 1.97603 -0.57301 57(g),68(v),62(v),58(g) 53(g),49(v),93(v),123(v) 59(g),124(v),153(v) 22. BD ( 2) C 3- C 4 1.62361 -0.23495 61(v),66(v),50(v),126(v) 95(v),156(v),155(v),116(g) 23. BD ( 1) C 3- C 8 1.97515 -0.57368 55(g),53(g),59(v),65(g) 67(v),143(v),68(g),54(v) 93(v),144(v),113(v) 24. BD ( 1) C 4- C 5 1.98120 -0.58003 53(v),104(v),64(v),55(g) 60(g),59(g),62(g),133(v) 134(v) 25. BD ( 1) C 4- H 13 1.98288 -0.48016 57(v),60(v),104(v),123(v) 26. BD ( 1) C 5- C 6 1.98128 -0.57908 59(v),67(v),58(g),63(g) 62(g),64(g),114(v),143(v) 144(v),113(v) 27. BD ( 2) C 5- C 6 1.66179 -0.23988 56(v),66(v),116(v),146(v) 136(g),145(v) 28. BD ( 1) C 5- H 12 1.98329 -0.48125 55(v),63(v),133(v),113(v) 29. BD ( 1) C 6- C 7 1.98134 -0.57802 62(v),68(v),65(g),60(g) 153(v),67(g),64(g),123(v) 124(v),154(v) 30. BD ( 1) C 6- H 11 1.98387 -0.48211 58(v),65(v),123(v),143(v) 31. BD ( 1) C 7- C 8 1.98082 -0.58071 53(v),103(v),57(g),64(v) 63(g),68(g),67(g),133(v) 134(v),163(v) 32. BD ( 2) C 7- C 8 1.68595 -0.24171 56(v),61(v),136(v),107(v) 33. BD ( 1) C 7- H 10 1.98334 -0.48109 57(v),60(v),153(v),133(v) 65(g) 34. BD ( 1) C 8- H 9 1.98205 -0.48113 55(v),63(v),143(v),104(v) 57(g) 35. BD ( 1) C 15- C 16 1.97603 -0.57301 71(g),82(v),76(v),72(g) 51(g),49(v),83(v),189(v) 73(g),190(v),219(v) 36. BD ( 2) C 15- C 16 1.62361 -0.23495 75(v),80(v),50(v),192(v) 85(v),222(v),221(v),182(g) 37. BD ( 1) C 15- C 20 1.97515 -0.57368 69(g),51(g),73(v),79(g) 81(v),209(v),82(g),52(v) 83(v),210(v),179(v) 38. BD ( 1) C 16- C 17 1.98120 -0.58003 51(v),170(v),78(v),69(g) 74(g),73(g),76(g),199(v) 200(v) 39. BD ( 1) C 16- H 25 1.98288 -0.48016 71(v),74(v),170(v),189(v) 40. BD ( 1) C 17- C 18 1.98128 -0.57908 73(v),81(v),72(g),77(g) 76(g),78(g),180(v),209(v) 210(v),179(v) 41. BD ( 2) C 17- C 18 1.66179 -0.23988 70(v),80(v),182(v),212(v) 202(g),211(v) 42. BD ( 1) C 17- H 24 1.98329 -0.48125 69(v),77(v),199(v),179(v) 43. BD ( 1) C 18- C 19 1.98134 -0.57802 76(v),82(v),79(g),74(g) 219(v),81(g),78(g),189(v) 190(v),220(v) 44. BD ( 1) C 18- H 23 1.98387 -0.48211 72(v),79(v),189(v),209(v) 45. BD ( 1) C 19- C 20 1.98082 -0.58071 51(v),169(v),71(g),78(v) 77(g),82(g),81(g),199(v) 200(v),229(v) 46. BD ( 2) C 19- C 20 1.68595 -0.24171 70(v),75(v),202(v),173(v) 47. BD ( 1) C 19- H 22 1.98334 -0.48109 71(v),74(v),219(v),199(v) 79(g) 48. BD ( 1) C 20- H 21 1.98205 -0.48113 69(v),77(v),209(v),170(v) 71(g) ------ non-Lewis ---------------------------------- 49. BD*( 1) C 1- C 2 0.01143 0.67121 50. BD*( 2) C 1- C 2 0.13577 0.05652 51. BD*( 1) C 1- C 15 0.02110 0.50629 52. BD*( 1) C 1- H 26 0.01619 0.46878 53. BD*( 1) C 2- C 3 0.02110 0.50629 54. BD*( 1) C 2- H 14 0.01619 0.46878 55. BD*( 1) C 3- C 4 0.01941 0.57424 56. BD*( 2) C 3- C 4 0.37763 0.04224 57. BD*( 1) C 3- C 8 0.02318 0.57459 58. BD*( 1) C 4- C 5 0.01301 0.59357 59. BD*( 1) C 4- H 13 0.01280 0.47511 60. BD*( 1) C 5- C 6 0.01457 0.58808 61. BD*( 2) C 5- C 6 0.33450 0.04096 62. BD*( 1) C 5- H 12 0.01209 0.48053 63. BD*( 1) C 6- C 7 0.01477 0.58345 64. BD*( 1) C 6- H 11 0.01200 0.48158 65. BD*( 1) C 7- C 8 0.01295 0.59773 66. BD*( 2) C 7- C 8 0.30699 0.04289 67. BD*( 1) C 7- H 10 0.01205 0.48038 68. BD*( 1) C 8- H 9 0.01332 0.48059 69. BD*( 1) C 15- C 16 0.01941 0.57424 70. BD*( 2) C 15- C 16 0.37763 0.04224 71. BD*( 1) C 15- C 20 0.02318 0.57459 72. BD*( 1) C 16- C 17 0.01301 0.59357 73. BD*( 1) C 16- H 25 0.01280 0.47511 74. BD*( 1) C 17- C 18 0.01457 0.58808 75. BD*( 2) C 17- C 18 0.33450 0.04096 76. BD*( 1) C 17- H 24 0.01209 0.48053 77. BD*( 1) C 18- C 19 0.01477 0.58345 78. BD*( 1) C 18- H 23 0.01200 0.48158 79. BD*( 1) C 19- C 20 0.01295 0.59773 80. BD*( 2) C 19- C 20 0.30699 0.04289 81. BD*( 1) C 19- H 22 0.01205 0.48038 82. BD*( 1) C 20- H 21 0.01332 0.48059 83. RY ( 1) C 1 0.00516 1.23993 84. RY ( 2) C 1 0.00243 0.96793 85. RY ( 3) C 1 0.00085 1.27698 86. RY ( 4) C 1 0.00030 1.30612 87. RY ( 5) C 1 0.00029 1.30830 88. RY ( 6) C 1 0.00007 3.25618 89. RY ( 7) C 1 0.00003 2.21023 90. RY ( 8) C 1 0.00001 3.12855 91. RY ( 9) C 1 0.00001 1.79516 92. RY (10) C 1 0.00000 2.29857 93. RY ( 1) C 2 0.00516 1.23993 94. RY ( 2) C 2 0.00243 0.96793 95. RY ( 3) C 2 0.00085 1.27698 96. RY ( 4) C 2 0.00030 1.30612 97. RY ( 5) C 2 0.00029 1.30830 98. RY ( 6) C 2 0.00007 3.25618 99. RY ( 7) C 2 0.00003 2.21023 100. RY ( 8) C 2 0.00001 3.12855 101. RY ( 9) C 2 0.00001 1.79516 102. RY (10) C 2 0.00000 2.29857 103. RY ( 1) C 3 0.00568 1.22863 104. RY ( 2) C 3 0.00472 1.32973 105. RY ( 3) C 3 0.00073 1.75732 106. RY ( 4) C 3 0.00061 1.80986 107. RY ( 5) C 3 0.00028 0.98548 108. RY ( 6) C 3 0.00021 1.44609 109. RY ( 7) C 3 0.00014 2.35096 110. RY ( 8) C 3 0.00007 3.56565 111. RY ( 9) C 3 0.00002 2.68458 112. RY (10) C 3 0.00000 2.37101 113. RY ( 1) C 4 0.00471 1.28719 114. RY ( 2) C 4 0.00198 0.81714 115. RY ( 3) C 4 0.00064 1.81667 116. RY ( 4) C 4 0.00050 0.80074 117. RY ( 5) C 4 0.00017 1.16218 118. RY ( 6) C 4 0.00008 2.40360 119. RY ( 7) C 4 0.00004 3.77871 120. RY ( 8) C 4 0.00002 1.76105 121. RY ( 9) C 4 0.00000 2.43664 122. RY (10) C 4 0.00000 2.36347 123. RY ( 1) C 5 0.00468 1.27000 124. RY ( 2) C 5 0.00243 0.71926 125. RY ( 3) C 5 0.00066 1.94712 126. RY ( 4) C 5 0.00039 0.71885 127. RY ( 5) C 5 0.00014 1.06068 128. RY ( 6) C 5 0.00012 2.33197 129. RY ( 7) C 5 0.00004 4.20791 130. RY ( 8) C 5 0.00000 2.16024 131. RY ( 9) C 5 0.00000 1.71038 132. RY (10) C 5 0.00000 2.34333 133. RY ( 1) C 6 0.00454 1.27412 134. RY ( 2) C 6 0.00218 0.71356 135. RY ( 3) C 6 0.00063 1.68398 136. RY ( 4) C 6 0.00056 0.96081 137. RY ( 5) C 6 0.00012 2.21728 138. RY ( 6) C 6 0.00011 1.13860 139. RY ( 7) C 6 0.00004 4.22607 140. RY ( 8) C 6 0.00000 2.15189 141. RY ( 9) C 6 0.00000 1.72993 142. RY (10) C 6 0.00000 2.34108 143. RY ( 1) C 7 0.00474 1.26891 144. RY ( 2) C 7 0.00242 0.72429 145. RY ( 3) C 7 0.00068 1.94856 146. RY ( 4) C 7 0.00036 0.72383 147. RY ( 5) C 7 0.00017 1.05262 148. RY ( 6) C 7 0.00012 2.32931 149. RY ( 7) C 7 0.00004 4.20950 150. RY ( 8) C 7 0.00000 2.17316 151. RY ( 9) C 7 0.00000 1.70403 152. RY (10) C 7 0.00000 2.33772 153. RY ( 1) C 8 0.00435 1.29191 154. RY ( 2) C 8 0.00204 0.84316 155. RY ( 3) C 8 0.00059 1.85386 156. RY ( 4) C 8 0.00043 0.78599 157. RY ( 5) C 8 0.00016 1.09107 158. RY ( 6) C 8 0.00009 2.49438 159. RY ( 7) C 8 0.00004 3.61088 160. RY ( 8) C 8 0.00002 2.65693 161. RY ( 9) C 8 0.00001 1.74612 162. RY (10) C 8 0.00000 2.33018 163. RY ( 1) H 9 0.00095 0.65128 164. RY ( 1) H 10 0.00083 0.57687 165. RY ( 1) H 11 0.00080 0.57603 166. RY ( 1) H 12 0.00083 0.57659 167. RY ( 1) H 13 0.00107 0.59953 168. RY ( 1) H 14 0.00128 0.70094 169. RY ( 1) C 15 0.00568 1.22863 170. RY ( 2) C 15 0.00472 1.32973 171. RY ( 3) C 15 0.00073 1.75732 172. RY ( 4) C 15 0.00061 1.80986 173. RY ( 5) C 15 0.00028 0.98548 174. RY ( 6) C 15 0.00021 1.44609 175. RY ( 7) C 15 0.00014 2.35096 176. RY ( 8) C 15 0.00007 3.56565 177. RY ( 9) C 15 0.00002 2.68458 178. RY (10) C 15 0.00000 2.37101 179. RY ( 1) C 16 0.00471 1.28719 180. RY ( 2) C 16 0.00198 0.81714 181. RY ( 3) C 16 0.00064 1.81667 182. RY ( 4) C 16 0.00050 0.80074 183. RY ( 5) C 16 0.00017 1.16218 184. RY ( 6) C 16 0.00008 2.40360 185. RY ( 7) C 16 0.00004 3.77871 186. RY ( 8) C 16 0.00002 1.76105 187. RY ( 9) C 16 0.00000 2.43664 188. RY (10) C 16 0.00000 2.36347 189. RY ( 1) C 17 0.00468 1.27000 190. RY ( 2) C 17 0.00243 0.71926 191. RY ( 3) C 17 0.00066 1.94712 192. RY ( 4) C 17 0.00039 0.71885 193. RY ( 5) C 17 0.00014 1.06068 194. RY ( 6) C 17 0.00012 2.33197 195. RY ( 7) C 17 0.00004 4.20791 196. RY ( 8) C 17 0.00000 2.16024 197. RY ( 9) C 17 0.00000 1.71038 198. RY (10) C 17 0.00000 2.34333 199. RY ( 1) C 18 0.00454 1.27412 200. RY ( 2) C 18 0.00218 0.71356 201. RY ( 3) C 18 0.00063 1.68398 202. RY ( 4) C 18 0.00056 0.96081 203. RY ( 5) C 18 0.00012 2.21728 204. RY ( 6) C 18 0.00011 1.13860 205. RY ( 7) C 18 0.00004 4.22607 206. RY ( 8) C 18 0.00000 2.15189 207. RY ( 9) C 18 0.00000 1.72993 208. RY (10) C 18 0.00000 2.34108 209. RY ( 1) C 19 0.00474 1.26891 210. RY ( 2) C 19 0.00242 0.72429 211. RY ( 3) C 19 0.00068 1.94856 212. RY ( 4) C 19 0.00036 0.72383 213. RY ( 5) C 19 0.00017 1.05262 214. RY ( 6) C 19 0.00012 2.32931 215. RY ( 7) C 19 0.00004 4.20950 216. RY ( 8) C 19 0.00000 2.17316 217. RY ( 9) C 19 0.00000 1.70403 218. RY (10) C 19 0.00000 2.33772 219. RY ( 1) C 20 0.00435 1.29191 220. RY ( 2) C 20 0.00204 0.84316 221. RY ( 3) C 20 0.00059 1.85386 222. RY ( 4) C 20 0.00043 0.78599 223. RY ( 5) C 20 0.00016 1.09107 224. RY ( 6) C 20 0.00009 2.49438 225. RY ( 7) C 20 0.00004 3.61088 226. RY ( 8) C 20 0.00002 2.65693 227. RY ( 9) C 20 0.00001 1.74612 228. RY (10) C 20 0.00000 2.33018 229. RY ( 1) H 21 0.00095 0.65128 230. RY ( 1) H 22 0.00083 0.57687 231. RY ( 1) H 23 0.00080 0.57603 232. RY ( 1) H 24 0.00083 0.57659 233. RY ( 1) H 25 0.00107 0.59953 234. RY ( 1) H 26 0.00128 0.70094 ------------------------------- Total Lewis 93.28279 ( 97.1696%) Valence non-Lewis 2.58033 ( 2.6878%) Rydberg non-Lewis 0.13689 ( 0.1426%) ------------------------------- Total unit 1 96.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND D 1 2 S 1 15 S 1 26 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2h symmetry, 4 symmetry operator(s), 2 unique atom permutation(s) 4 initial TOPO matrices: NLS = 1; NBI = 3; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 4/4 0.07336622 4 4 0 472 0 2.000 1.291 2 166/468 0.07134278 163 560 0 0 0 0.200 0.055 QPNRT(166/468): D(0)=0.10777891; D(w)=0.07134278; dbmax=0.200; dbrms=0.055 Timing(sec): search=21.57; Gram matrix=9.76; minimize=1.74; other=0.55 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 2. C 2 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 16. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 17. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 18. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 19. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 25. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 26. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 ---- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 0 1 2. C 0 0 0 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 0 0 5. C 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 15. C 0 0 1 0 0 0 0 0 0 16. C 0 0 0 0 0 0 0 1 0 17. C 2 0 0 0 0 0 1 0 0 18. C 0 1 0 0 0 1 0 0 0 19. C 1 0 2 0 1 0 0 0 0 20. C 0 2 0 1 0 0 0 0 0 21. H 0 0 1 0 0 0 0 0 0 22. H 0 1 0 0 0 0 0 0 0 23. H 1 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 6.63 2 6.61 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 6.61 ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20) 4 6.60 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20) 5 1.46 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 6 1.46 ( C 1- C 2), C 1- C 15, ( C 15- C 16), C 2 7 1.44 ( C 1- C 2), C 1- C 15, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 2 8 1.44 ( C 1- C 2), C 2- C 3, ( C 3- C 4), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 1 9 1.44 ( C 1- C 2), C 1- C 15, ( C 15- C 16), C 16 10 1.44 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 11 1.42 ( C 1- C 2), C 2- C 3, ( C 3- C 4), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 4 12 1.42 ( C 1- C 2), C 1- C 15, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 16 13 1.36 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1 14 1.36 ( C 1- C 2), C 1- C 15, ( C 15- C 16), C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 2 15 1.34 ( C 1- C 2), C 1- C 15, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 2 16 1.34 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 1 17 1.30 ( C 1- C 2), C 1- C 15, ( C 15- C 16), C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20 18 1.30 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 19 1.28 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 8 20 1.28 ( C 1- C 2), C 1- C 15, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20 21 0.68 C 1- C 2, ( C 1- H 26), ( C 2- H 14), H 14 22 0.68 C 1- C 2, ( C 1- H 26), ( C 2- H 14), H 26 23 0.66 C 1- C 2, ( C 1- H 26), ( C 2- H 14), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 14 24 0.66 C 1- C 2, ( C 1- H 26), ( C 2- H 14), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 26 25 0.66 C 1- C 2, ( C 1- H 26), ( C 2- H 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 26 26 0.66 C 1- C 2, ( C 1- H 26), ( C 2- H 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 14 27 0.65 ( C 18- C 19), C 19- C 20, ( C 20- H 21), C 18 28 0.65 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 29 0.64 C 1- C 2, ( C 1- H 26), ( C 2- H 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 26 30 0.64 C 1- C 2, ( C 1- H 26), ( C 2- H 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 14 31 0.63 C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7 32 0.63 C 17- C 18, ( C 17- H 24), ( C 18- C 19), C 19 33 0.63 ( C 6- C 7), C 7- C 8, ( C 8- H 9), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 6 34 0.63 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 18- C 19), C 19- C 20, ( C 20- H 21), C 18 35 0.62 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 17- C 18, ( C 17- H 24), ( C 18- C 19), C 19 36 0.62 C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 7 37 0.58 ( C 15- C 16), C 15- C 20, C 16- C 17, C 16- C 17, ( C 16- H 25), ( C 17- C 18), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 18 38 0.58 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 6 39 0.58 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), H 9 40 0.58 ( C 15- C 16), ( C 15- C 16), C 15- C 20, C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 20- H 21), H 21 41 0.57 ( C 1- C 2), C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4 42 0.57 ( C 1- C 2), C 1- C 15, ( C 15- C 16), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 16 43 0.57 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 6 44 0.57 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, C 16- C 17, ( C 16- H 25), ( C 17- C 18), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 18 45 0.56 C 15- C 16, ( C 15- C 20), ( C 16- H 25), H 25 46 0.56 C 3- C 4, ( C 3- C 8), ( C 4- H 13), H 13 47 0.56 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), ( C 15- C 16), C 15- C 20, C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 20- H 21), H 21 48 0.56 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 9 49 0.55 ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 19- C 20), ( C 19- H 22), C 17 50 0.55 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), C 5 51 0.55 ( C 1- C 2), C 1- C 15, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 16 52 0.55 ( C 1- C 2), C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 4 53 0.54 C 3- C 4, ( C 3- C 8), ( C 4- H 13), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 13 54 0.54 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- H 25), H 25 55 0.54 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 5 56 0.54 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 19- C 20), ( C 19- H 22), C 17 57 0.49 ( C 1- C 15), C 15- C 16, ( C 16- C 17), C 17 58 0.49 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 59 0.48 ( C 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7 60 0.48 ( C 1- C 15), ( C 15- C 16), C 15- C 20, C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 19- C 20), C 19 61 0.47 ( C 4- C 5), C 5- C 6, ( C 6- H 11), H 11 62 0.47 ( C 16- C 17), C 17- C 18, ( C 18- H 23), H 23 63 0.47 ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 5 64 0.47 ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 16- C 17), C 17 65 0.47 ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 18- H 23), ( C 19- C 20), ( C 19- C 20), H 23 66 0.47 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), H 11 67 0.47 ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 19- C 20), C 19 68 0.47 ( C 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 7 69 0.46 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 17), C 17- C 18, ( C 18- H 23), H 23 70 0.46 ( C 4- C 5), C 5- C 6, ( C 6- H 11), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 11 71 0.45 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 11 72 0.45 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 18- H 23), ( C 19- C 20), ( C 19- C 20), H 23 73 0.41 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), H 10 74 0.41 ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 19- C 20), ( C 19- H 22), H 22 75 0.40 ( C 1- C 15), ( C 15- C 20), C 15, C 20 76 0.40 ( C 2- C 3), ( C 3- C 8), C 3, C 8 77 0.39 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 19- C 20), ( C 19- H 22), H 22 78 0.39 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 10 79 0.38 ( C 2- C 3), ( C 3- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 3, C 8 80 0.38 ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 20), C 15, C 20 81 0.37 ( C 16- C 17), C 17- C 18, ( C 18- H 23), C 16 82 0.37 ( C 4- C 5), C 5- C 6, ( C 6- H 11), C 4 83 0.37 C 17- C 18, ( C 17- H 24), ( C 18- C 19), H 24 84 0.37 C 5- C 6, ( C 5- H 12), ( C 6- C 7), H 12 85 0.36 ( C 15- C 16), ( C 15- C 16), C 15- C 20, C 16- C 17, C 16- C 17, ( C 17- C 18), ( C 17- H 24), C 18- C 19, ( C 19- C 20), H 24 86 0.36 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), H 12 87 0.35 ( C 4- C 5), C 5- C 6, ( C 6- H 11), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 4 88 0.35 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 17), C 17- C 18, ( C 18- H 23), C 16 89 0.35 C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 12 90 0.35 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 17- C 18, ( C 17- H 24), ( C 18- C 19), H 24 91 0.34 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 12 92 0.34 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), ( C 15- C 16), C 15- C 20, C 16- C 17, C 16- C 17, ( C 17- C 18), ( C 17- H 24), C 18- C 19, ( C 19- C 20), H 24 93 0.34 ( C 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 2 94 0.34 ( C 1- C 15), ( C 15- C 16), C 15- C 20, C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 19- C 20), C 1 95 0.34 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), C 8 96 0.34 ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 18- H 23), ( C 19- C 20), ( C 19- C 20), C 20 97 0.34 C 15- C 16, ( C 15- C 20), ( C 16- H 25), C 20 98 0.34 C 3- C 4, ( C 3- C 8), ( C 4- H 13), C 8 99 0.33 ( C 15- C 20), C 19- C 20, ( C 19- H 22), C 15 100 0.33 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 101 0.32 ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 19- C 20), C 1 102 0.32 ( C 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 2 103 0.32 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 18- H 23), ( C 19- C 20), ( C 19- C 20), C 20 104 0.32 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 8 105 0.32 C 3- C 4, ( C 3- C 8), ( C 4- H 13), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 8 106 0.32 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- H 25), C 20 107 0.32 ( C 3- C 8), C 7- C 8, ( C 7- H 10), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 3 108 0.32 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 20), C 19- C 20, ( C 19- H 22), C 15 109 0.31 ( C 3- C 8), C 7- C 8, ( C 7- H 10), H 10 110 0.31 ( C 15- C 20), C 19- C 20, ( C 19- H 22), H 22 111 0.31 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 112 0.31 ( C 1- C 15), C 15- C 16, ( C 16- C 17), C 1 113 0.30 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 20), C 19- C 20, ( C 19- H 22), H 22 114 0.30 ( C 3- C 8), C 7- C 8, ( C 7- H 10), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 10 115 0.29 ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 15- C 16, ( C 16- C 17), C 1 116 0.29 ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 2 117 0.24 ( C 1- C 15), ( C 15- C 16), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 1, C 15 118 0.24 ( C 2- C 3), ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 2, C 3 119 0.24 ( C 15- C 16), C 15- C 20, C 16- C 17, C 16- C 17, ( C 16- H 25), ( C 17- C 18), ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 25 120 0.24 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 13 121 0.23 ( C 15- C 16), ( C 15- C 16), C 15- C 20, C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 20- H 21), C 16 122 0.23 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), C 4 123 0.23 ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 124 0.23 ( C 18- C 19), C 19- C 20, ( C 20- H 21), H 21 125 0.22 ( C 2- C 3), ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 2, C 3 126 0.22 ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 1, C 15 127 0.22 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 13 128 0.22 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, C 16- C 17, ( C 16- H 25), ( C 17- C 18), ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 25 129 0.21 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 4 130 0.21 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), ( C 15- C 16), C 15- C 20, C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 20- H 21), C 16 131 0.21 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 18- C 19), C 19- C 20, ( C 20- H 21), H 21 132 0.21 ( C 6- C 7), C 7- C 8, ( C 8- H 9), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), H 9 133 0.19 ( C 1- C 2), ( C 1- C 15), C 1, C 2 134 0.19 ( C 1- C 2), ( C 2- C 3), C 1, C 2 135 0.18 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), C 3 136 0.18 ( C 15- C 16), ( C 15- C 16), C 15- C 20, C 16- C 17, C 16- C 17, ( C 17- C 18), ( C 17- H 24), C 18- C 19, ( C 19- C 20), C 15 137 0.17 ( C 1- C 2), ( C 2- C 3), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1, C 2 138 0.17 ( C 1- C 2), ( C 1- C 15), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 1, C 2 139 0.17 ( C 1- C 2), ( C 2- C 3), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 1, C 2 140 0.17 ( C 1- C 2), ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1, C 2 141 0.17 ( C 1- C 15), ( C 15- C 20), C 1, C 15 142 0.17 ( C 2- C 3), ( C 3- C 8), C 2, C 3 143 0.16 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), ( C 15- C 16), C 15- C 20, C 16- C 17, C 16- C 17, ( C 17- C 18), ( C 17- H 24), C 18- C 19, ( C 19- C 20), C 15 144 0.16 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 3 145 0.16 ( C 1- C 2), ( C 2- C 3), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 1, C 2 146 0.16 ( C 1- C 2), ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 1, C 2 147 0.15 ( C 2- C 3), ( C 3- C 8), ( C 15- C 16), C 15- C 20, C 16- C 17, ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 2, C 3 148 0.15 ( C 1- C 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 15- C 20), C 1, C 15 others 0.92 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0911 1.7999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.7994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.7999 0.0911 1.0621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.7994 --- 1.0404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0005 --- 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0621 0.0290 1.4416 0.0000 0.0000 0.0000 1.4288 0.0000 c 0.0000 1.0404 --- 1.4035 0.0000 0.0000 0.0000 1.3918 0.0000 i 0.0000 0.0217 --- 0.0380 0.0000 0.0000 0.0000 0.0370 0.0000 4. C t 0.0000 0.0000 1.4416 0.0515 1.4864 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4035 --- 1.4604 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0380 --- 0.0260 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4864 0.0205 1.5092 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4604 --- 1.4764 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0260 --- 0.0328 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.5092 0.0243 1.4898 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4764 --- 1.4580 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0328 --- 0.0318 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4898 0.0220 1.5058 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4580 --- 1.4774 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0318 --- 0.0285 0.0000 8. C t 0.0000 0.0000 1.4288 0.0000 0.0000 0.0000 1.5058 0.0479 0.9670 c 0.0000 0.0000 1.3918 0.0000 0.0000 0.0000 1.4774 --- 0.7404 i 0.0000 0.0000 0.0370 0.0000 0.0000 0.0000 0.0285 --- 0.2266 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9670 0.0158 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7404 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2266 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9685 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7358 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2328 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9677 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7355 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2321 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9699 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7364 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2334 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9663 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7385 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2278 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 1.0621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.9461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0621 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.0404 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.9461 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7338 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2123 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9663 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7385 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2278 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0264 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0290 1.4416 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 1.4035 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0380 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4416 0.0515 1.4864 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4035 --- 1.4604 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0380 --- 0.0260 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4864 0.0205 1.5092 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4604 --- 1.4764 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 --- 0.0328 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5092 0.0243 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4764 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0328 --- 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4898 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4580 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0318 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4288 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3918 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0370 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9677 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7355 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2321 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9699 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7364 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2334 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9663 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7385 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2278 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9461 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7338 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2123 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 1.4288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9663 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7385 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2278 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9699 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7364 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2334 0.0000 0.0000 18. C t 1.4898 0.0000 0.0000 0.0000 0.9677 0.0000 0.0000 0.0000 c 1.4580 0.0000 0.0000 0.0000 0.7355 0.0000 0.0000 0.0000 i 0.0318 0.0000 0.0000 0.0000 0.2321 0.0000 0.0000 0.0000 19. C t 0.0220 1.5058 0.0000 0.9685 0.0000 0.0000 0.0000 0.0000 c --- 1.4774 0.0000 0.7358 0.0000 0.0000 0.0000 0.0000 i --- 0.0285 0.0000 0.2328 0.0000 0.0000 0.0000 0.0000 20. C t 1.5058 0.0479 0.9670 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4774 --- 0.7404 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0285 --- 0.2266 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.9670 0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7404 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2266 --- 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9685 0.0000 0.0000 0.0141 0.0000 0.0000 0.0000 0.0000 c 0.7358 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.2328 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0185 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0142 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0157 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0264 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8081 3.5737 0.2344 7.7985 2. C 3.8081 3.5737 0.2344 7.7985 3. C 3.9325 3.8358 0.0967 7.9230 4. C 3.8942 3.6024 0.2918 7.8914 5. C 3.9655 3.6732 0.2922 7.9719 6. C 3.9667 3.6699 0.2967 7.9820 7. C 3.9642 3.6712 0.2930 7.9723 8. C 3.9016 3.6096 0.2920 7.8990 9. H 0.9670 0.7404 0.2266 1.9655 10. H 0.9685 0.7358 0.2328 1.9653 11. H 0.9677 0.7355 0.2321 1.9723 12. H 0.9699 0.7364 0.2334 1.9681 13. H 0.9663 0.7385 0.2278 1.9639 14. H 0.9461 0.7338 0.2123 1.9450 15. C 3.9325 3.8358 0.0967 7.9230 16. C 3.8942 3.6024 0.2918 7.8914 17. C 3.9655 3.6732 0.2922 7.9719 18. C 3.9667 3.6699 0.2967 7.9820 19. C 3.9642 3.6712 0.2930 7.9723 20. C 3.9016 3.6096 0.2920 7.8990 21. H 0.9670 0.7404 0.2266 1.9655 22. H 0.9685 0.7358 0.2328 1.9653 23. H 0.9677 0.7355 0.2321 1.9723 24. H 0.9699 0.7364 0.2334 1.9681 25. H 0.9663 0.7385 0.2278 1.9639 26. H 0.9461 0.7338 0.2123 1.9450 $NRTSTR STR ! Wgt=6.63%; rhoNL=2.71721; D(0)=0.10778 BOND D 1 2 S 1 15 S 1 26 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=6.61%; rhoNL=2.76017; D(0)=0.10863 BOND D 1 2 S 1 15 S 1 26 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=6.61%; rhoNL=2.76017; D(0)=0.10863 BOND D 1 2 S 1 15 S 1 26 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=6.60%; rhoNL=2.80314; D(0)=0.10947 BOND D 1 2 S 1 15 S 1 26 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.46%; rhoNL=3.83544; D(0)=0.12804 LONE 1 1 END BOND S 1 2 S 1 15 S 1 26 D 2 3 S 2 14 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.46%; rhoNL=3.83544; D(0)=0.12804 LONE 2 1 END BOND S 1 2 D 1 15 S 1 26 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.44%; rhoNL=3.87840; D(0)=0.12876 LONE 2 1 END BOND S 1 2 D 1 15 S 1 26 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.44%; rhoNL=3.87840; D(0)=0.12876 LONE 1 1 END BOND S 1 2 S 1 15 S 1 26 D 2 3 S 2 14 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.44%; rhoNL=3.83748; D(0)=0.12808 LONE 16 1 END BOND S 1 2 D 1 15 S 1 26 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.44%; rhoNL=3.83748; D(0)=0.12808 LONE 4 1 END BOND S 1 2 S 1 15 S 1 26 D 2 3 S 2 14 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.42%; rhoNL=3.88044; D(0)=0.12879 LONE 4 1 END BOND S 1 2 S 1 15 S 1 26 D 2 3 S 2 14 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.42%; rhoNL=3.88044; D(0)=0.12879 LONE 16 1 END BOND S 1 2 D 1 15 S 1 26 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.36%; rhoNL=3.86618; D(0)=0.12856 LONE 1 1 END BOND S 1 2 S 1 15 S 1 26 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.36%; rhoNL=3.86618; D(0)=0.12856 LONE 2 1 END BOND S 1 2 D 1 15 S 1 26 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 S 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.34%; rhoNL=3.90914; D(0)=0.12927 LONE 2 1 END BOND S 1 2 D 1 15 S 1 26 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 15 16 S 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.34%; rhoNL=3.90914; D(0)=0.12927 LONE 1 1 END BOND S 1 2 S 1 15 S 1 26 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.30%; rhoNL=3.87044; D(0)=0.12863 LONE 20 1 END BOND S 1 2 D 1 15 S 1 26 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 S 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.30%; rhoNL=3.87044; D(0)=0.12863 LONE 8 1 END BOND S 1 2 S 1 15 S 1 26 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.28%; rhoNL=3.91341; D(0)=0.12934 LONE 8 1 END BOND S 1 2 S 1 15 S 1 26 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.28%; rhoNL=3.91341; D(0)=0.12934 LONE 20 1 END BOND S 1 2 D 1 15 S 1 26 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 15 16 S 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END $END NBO analysis completed in 35.49 CPU seconds (36 wall seconds) Maximum scratch memory used by NBO was 56240519 words (429.08 MB) Maximum scratch memory used by G16NBO was 92317 words (0.70 MB) Opening RunExU unformatted file "/scratch/webmo-13362/515459/Gau-32627.EUF" Read unf file /scratch/webmo-13362/515459/Gau-32627.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C14H12 trans stilbene NAtoms= 26 NBasis= 234 NBsUse= 234 ICharg= 0 Multip= 1 NE= 96 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 26 LenBuf= 4000 NRI=1 N= 26 Recovered energy= -540.709978482 dipole= -0.000000000000 -0.000000000000 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C14H12\BESSELMAN\10-Sep-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C14H12 trans stilbene\\0,1\C\C,1,1.348541067\C,2,1.466072762,1,127.21 55026\C,3,1.407651,2,118.6375265,1,180.,0\C,4,1.393341603,3,121.398487 5,2,180.,0\C,5,1.395211714,4,120.0770001,3,0.,0\C,6,1.39844325,5,119.3 699821,4,0.,0\C,7,1.391028695,6,120.5056905,5,0.,0\H,8,1.085989172,7,1 19.0892134,6,180.,0\H,7,1.086984301,6,119.9610394,5,180.,0\H,6,1.08654 4217,5,120.3711951,4,180.,0\H,5,1.086855937,4,119.7351908,3,180.,0\H,4 ,1.087778817,3,118.9660617,8,180.,0\H,2,1.089171664,1,118.7288096,3,18 0.,0\C,1,1.466072762,2,127.2155026,3,180.,0\C,15,1.407651,1,118.637526 5,2,180.,0\C,16,1.393341603,15,121.3984875,1,180.,0\C,17,1.395211714,1 6,120.0770001,15,0.,0\C,18,1.39844325,17,119.3699821,16,0.,0\C,15,1.40 9188636,16,117.6846574,17,0.,0\H,20,1.085989172,15,119.9466042,16,180. ,0\H,19,1.086984301,20,119.5332701,15,180.,0\H,18,1.086544217,19,120.2 588228,20,180.,0\H,17,1.086855937,18,120.1878091,19,180.,0\H,16,1.0877 78817,15,118.9660617,20,180.,0\H,1,1.089171664,2,118.7288096,3,0.,0\\V ersion=ES64L-G16RevC.01\State=1-AG\HF=-540.7099785\RMSD=3.477e-09\Dipo le=0.,0.,0.\Quadrupole=4.1093554,-8.2517053,4.1423499,0.,0.3911759,0.\ PG=C02H [SGH(C14H12)]\\@ The archive entry for this job was punched. GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 8 minutes 49.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.3 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 10 15:26:47 2020.