Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509377/Gau-5516.inp" -scrdir="/scratch/webmo-13362/509377/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5517. 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 24-Jul-2020 ****************************************** ------------------------------------------------------------------ #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; --------------------------------------------- C7H13(+1) 1-methylcyclohexene tertiary cation --------------------------------------------- Symbolic Z-matrix: Charge = 1 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 C 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 9 B10 5 A9 6 D8 0 H 9 B11 5 A10 6 D9 0 H 5 B12 6 A11 1 D10 0 H 4 B13 5 A12 6 D11 0 H 3 B14 4 A13 5 D12 0 H 3 B15 4 A14 5 D13 0 H 2 B16 1 A15 6 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.52669 B2 1.59924 B3 1.45834 B4 1.42034 B5 1.51953 B6 1.09431 B7 1.09535 B8 1.52299 B9 1.09436 B10 1.09486 B11 1.0933 B12 1.09294 B13 1.09328 B14 1.09281 B15 1.09378 B16 1.0934 B17 1.09479 B18 1.09812 B19 1.09602 A1 108.50062 A2 103.85327 A3 123.03184 A4 110.74638 A5 112.8738 A6 114.28388 A7 110.62196 A8 109.81526 A9 111.88223 A10 110.44005 A11 103.59502 A12 117.3347 A13 112.54199 A14 112.19777 A15 113.28081 A16 111.16514 A17 109.6161 A18 110.8817 D1 -50.12647 D2 75.90686 D3 52.59714 D4 62.78596 D5 -173.59773 D6 -175.37672 D7 178.7804 D8 -60.84132 D9 60.06448 D10 -52.68181 D11 90.26889 D12 -166.43434 D13 -40.62334 D14 171.06932 D15 -67.34496 D16 172.03574 D17 -70.31216 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 1.526695 3 6 0 1.516591 0.000000 2.034157 4 6 0 2.135765 -1.086665 1.284129 5 6 0 2.492896 -0.976439 -0.086157 6 6 0 0.863135 -1.128817 -0.538265 7 1 0 0.491681 -2.119197 -0.257747 8 1 0 0.993968 -1.116632 -1.625701 9 6 0 3.335071 -2.063410 -0.740927 10 1 0 4.385062 -1.939929 -0.458283 11 1 0 3.012565 -3.065756 -0.440896 12 1 0 3.272001 -1.991197 -1.830020 13 1 0 2.752310 0.038325 -0.398357 14 1 0 2.118066 -2.089490 1.719209 15 1 0 1.529583 -0.174862 3.112805 16 1 0 1.956258 0.971924 1.792453 17 1 0 -0.478818 0.882895 1.958848 18 1 0 -0.509578 -0.884678 1.921978 19 1 0 -1.024410 -0.143320 -0.368656 20 1 0 0.344990 0.964165 -0.390663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526695 0.000000 3 C 2.537291 1.599239 0.000000 4 C 2.718698 2.408562 1.458341 0.000000 5 C 2.678691 3.125581 2.530284 1.420344 0.000000 6 C 1.519526 2.506649 2.884196 2.223169 1.698158 7 H 2.190703 2.813712 3.285462 2.479217 2.310888 8 H 2.208561 3.488902 3.861938 3.125973 2.153285 9 C 3.991157 4.530173 3.907125 2.548179 1.522987 10 H 4.816857 5.189627 4.266581 2.970420 2.155709 11 H 4.320740 4.727136 4.214580 2.767903 2.182004 12 H 4.244977 5.092974 4.688090 3.436151 2.162821 13 H 2.781252 3.358944 2.728662 2.115772 1.092936 14 H 3.436255 2.981481 2.197028 1.093282 2.153771 15 H 3.472716 2.210418 1.092807 2.131408 3.435675 16 H 2.825680 2.200502 1.093785 2.128005 2.759217 17 H 2.201331 1.093401 2.183307 3.342223 4.058356 18 H 2.176310 1.094794 2.213730 2.728642 3.613292 19 H 1.098118 2.159239 3.500105 3.688943 3.625650 20 H 1.096015 2.173682 2.860422 3.196514 2.910699 6 7 8 9 10 6 C 0.000000 7 H 1.094313 0.000000 8 H 1.095346 1.768821 0.000000 9 C 2.650472 2.884692 2.675813 0.000000 10 H 3.615006 3.902662 3.679701 1.094356 0.000000 11 H 2.895041 2.698958 3.045912 1.094863 1.775256 12 H 2.866176 3.196656 2.448682 1.093305 1.767256 13 H 2.225034 3.128117 2.435583 2.207772 2.565728 14 H 2.755709 2.560150 3.660392 2.744823 3.146921 15 H 3.832035 4.027195 4.860787 4.655927 4.901214 16 H 3.322691 3.987899 4.119690 4.187171 4.409512 17 H 3.476118 3.855868 4.360757 5.524061 6.121126 18 H 2.827851 2.697732 3.860114 4.823049 5.544069 19 H 2.136071 2.492974 2.569309 4.778118 5.700721 20 H 2.161211 3.089709 2.505236 4.269600 4.975994 11 12 13 14 15 11 H 0.000000 12 H 1.775288 0.000000 13 H 3.115262 2.537458 0.000000 14 H 2.533630 3.733397 3.068216 0.000000 15 H 4.815111 5.546766 3.724080 2.440127 0.000000 16 H 4.733550 4.861438 2.510967 3.066562 1.800139 17 H 5.791405 6.056778 4.087775 3.954276 2.546397 18 H 4.769252 5.440791 4.108017 2.897792 2.465783 19 H 4.984277 4.899937 3.781202 4.245222 4.317922 20 H 4.833088 4.401511 2.579230 4.113413 3.869746 16 17 18 19 20 16 H 0.000000 17 H 2.442377 0.000000 18 H 3.089352 1.768225 0.000000 19 H 3.846887 2.601550 2.462046 0.000000 20 H 2.713345 2.491078 3.081691 1.761324 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199522 1.215640 -0.229654 2 6 0 1.956221 -0.030012 0.224829 3 6 0 1.122238 -1.320450 -0.218801 4 6 0 -0.227291 -1.045954 0.260973 5 6 0 -1.107857 -0.136357 -0.382932 6 6 0 -0.240401 1.177166 0.254186 7 1 0 -0.322730 1.181477 1.345389 8 1 0 -0.867033 1.988588 -0.131443 9 6 0 -2.569936 -0.068444 0.038022 10 1 0 -3.120630 -0.908126 -0.397047 11 1 0 -2.683515 -0.108116 1.126255 12 1 0 -3.029070 0.855257 -0.324315 13 1 0 -0.949041 -0.050529 -1.460856 14 1 0 -0.492336 -1.371945 1.270303 15 1 0 1.561539 -2.204769 0.249410 16 1 0 1.165902 -1.395502 -1.309134 17 1 0 2.947488 -0.122443 -0.227247 18 1 0 2.081639 -0.041501 1.312355 19 1 0 1.679515 2.111090 0.187047 20 1 0 1.233303 1.316982 -1.320451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6630788 2.0972396 1.6098257 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 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 **** 8 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 **** 9 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 **** 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 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 **** 16 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 **** 17 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 **** 18 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 **** 19 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 **** 20 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 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2963945618 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 131 RedAO= T EigKep= 3.43D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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. Keep R1 ints in memory in canonical form, NReq=38532487. 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) = -274.283126855 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.46785 -10.41124 -10.40619 -10.38833 -10.38051 Alpha occ. eigenvalues -- -10.36456 -10.34959 -1.06170 -0.96375 -0.94268 Alpha occ. eigenvalues -- -0.86796 -0.80576 -0.77911 -0.76191 -0.67359 Alpha occ. eigenvalues -- -0.66022 -0.63759 -0.61573 -0.59493 -0.59122 Alpha occ. eigenvalues -- -0.56441 -0.55900 -0.54346 -0.52916 -0.51875 Alpha occ. eigenvalues -- -0.51553 -0.50466 Alpha virt. eigenvalues -- -0.28856 -0.08726 -0.07847 -0.06281 -0.05606 Alpha virt. eigenvalues -- -0.03612 -0.01944 -0.01253 -0.00719 -0.00072 Alpha virt. eigenvalues -- 0.00990 0.01654 0.02315 0.02716 0.03256 Alpha virt. eigenvalues -- 0.04379 0.07162 0.07923 0.09840 0.11806 Alpha virt. eigenvalues -- 0.14419 0.30173 0.30671 0.31910 0.33135 Alpha virt. eigenvalues -- 0.37355 0.37960 0.39106 0.40055 0.43528 Alpha virt. eigenvalues -- 0.46076 0.46844 0.49342 0.51876 0.54750 Alpha virt. eigenvalues -- 0.56557 0.59788 0.60247 0.63159 0.65081 Alpha virt. eigenvalues -- 0.65396 0.67975 0.69331 0.71612 0.72139 Alpha virt. eigenvalues -- 0.72970 0.74648 0.75479 0.75974 0.76638 Alpha virt. eigenvalues -- 0.78083 0.79472 0.81632 0.88537 0.97948 Alpha virt. eigenvalues -- 1.01113 1.08233 1.11530 1.12589 1.19163 Alpha virt. eigenvalues -- 1.26548 1.32387 1.34851 1.40191 1.49086 Alpha virt. eigenvalues -- 1.52170 1.55481 1.56271 1.61234 1.64528 Alpha virt. eigenvalues -- 1.67799 1.72112 1.75435 1.78978 1.81136 Alpha virt. eigenvalues -- 1.82708 1.83194 1.84868 1.91713 1.95357 Alpha virt. eigenvalues -- 1.98284 2.01106 2.07630 2.11706 2.12682 Alpha virt. eigenvalues -- 2.15477 2.16807 2.21162 2.24481 2.28877 Alpha virt. eigenvalues -- 2.30292 2.38646 2.43703 2.53649 2.55013 Alpha virt. eigenvalues -- 2.56892 2.64598 3.93957 4.01564 4.05004 Alpha virt. eigenvalues -- 4.13713 4.32592 4.35012 4.38825 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.46785 -10.41124 -10.40619 -10.38833 -10.38051 1 1 C 1S 0.00004 -0.00011 0.00264 -0.00018 0.00681 2 2S 0.00019 -0.00021 -0.00021 -0.00035 0.00009 3 2PX 0.00007 0.00015 0.00006 -0.00007 0.00000 4 2PY 0.00004 0.00001 0.00003 0.00016 0.00005 5 2PZ 0.00001 -0.00002 -0.00002 0.00005 -0.00003 6 3S -0.00240 0.00123 0.00497 0.00140 0.00455 7 3PX 0.00049 -0.00016 -0.00260 -0.00036 0.00135 8 3PY 0.00087 -0.00026 -0.00023 -0.00075 -0.00208 9 3PZ -0.00102 0.00053 0.00037 -0.00021 0.00049 10 4XX 0.00007 -0.00012 -0.00039 -0.00008 -0.00032 11 4YY 0.00005 -0.00004 -0.00020 -0.00003 -0.00035 12 4ZZ -0.00001 -0.00008 -0.00017 -0.00012 -0.00018 13 4XY -0.00004 0.00001 0.00006 0.00005 0.00012 14 4XZ 0.00003 -0.00003 0.00010 0.00002 -0.00005 15 4YZ 0.00007 0.00002 -0.00000 -0.00001 0.00009 16 2 C 1S -0.00012 0.00012 -0.00025 0.00858 0.99303 17 2S -0.00051 0.00030 -0.00038 0.00012 0.05022 18 2PX 0.00011 -0.00000 0.00010 -0.00002 -0.00041 19 2PY 0.00013 0.00004 -0.00013 -0.00007 -0.00026 20 2PZ -0.00008 0.00009 -0.00004 0.00000 -0.00006 21 3S 0.00222 -0.00202 0.00143 0.00494 -0.02001 22 3PX -0.00146 0.00094 -0.00068 -0.00124 0.00215 23 3PY -0.00003 -0.00004 0.00009 -0.00214 0.00022 24 3PZ 0.00064 -0.00039 0.00020 -0.00049 0.00062 25 4XX 0.00002 0.00002 -0.00002 -0.00030 -0.00887 26 4YY -0.00010 0.00009 -0.00008 -0.00040 -0.00899 27 4ZZ -0.00016 0.00008 -0.00013 -0.00023 -0.00876 28 4XY 0.00005 -0.00001 -0.00001 -0.00006 -0.00006 29 4XZ 0.00001 -0.00004 -0.00001 -0.00003 -0.00012 30 4YZ -0.00001 0.00000 -0.00001 -0.00006 -0.00001 31 3 C 1S 0.00212 -0.00036 0.00011 0.99302 -0.00883 32 2S -0.00014 -0.00047 0.00024 0.05075 -0.00068 33 2PX 0.00014 0.00010 0.00002 -0.00038 0.00006 34 2PY -0.00004 -0.00006 0.00001 0.00036 -0.00002 35 2PZ -0.00003 0.00001 -0.00005 0.00019 -0.00002 36 3S 0.00473 0.00284 -0.00192 -0.02157 0.00472 37 3PX -0.00247 -0.00085 0.00045 0.00140 0.00129 38 3PY 0.00059 0.00064 -0.00088 -0.00238 0.00198 39 3PZ -0.00008 0.00065 -0.00017 -0.00116 0.00054 40 4XX -0.00042 -0.00009 0.00009 -0.00892 -0.00020 41 4YY -0.00017 -0.00010 0.00003 -0.00902 -0.00024 42 4ZZ -0.00015 -0.00010 0.00003 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-0.00041 0.00025 63 2PX -0.00013 0.00053 0.00002 -0.00016 0.00008 64 2PY 0.00018 0.00007 0.00011 0.00003 0.00000 65 2PZ -0.00004 0.00055 0.00003 0.00000 -0.00001 66 3S 0.00362 -0.02463 0.00340 0.00173 -0.00158 67 3PX 0.00183 -0.00168 0.00109 0.00148 -0.00136 68 3PY -0.00207 -0.00030 0.00189 -0.00000 0.00002 69 3PZ -0.00018 -0.00377 0.00014 0.00048 -0.00024 70 4XX -0.00018 -0.00868 -0.00012 -0.00012 0.00005 71 4YY -0.00027 -0.00882 -0.00016 -0.00010 0.00011 72 4ZZ -0.00013 -0.00858 -0.00008 -0.00008 0.00006 73 4XY 0.00006 -0.00020 -0.00001 -0.00002 -0.00002 74 4XZ -0.00016 -0.00003 -0.00007 0.00006 -0.00004 75 4YZ 0.00011 -0.00013 -0.00006 -0.00006 -0.00001 76 6 C 1S -0.00011 0.00756 0.99309 -0.00000 0.00008 77 2S -0.00071 -0.00001 0.05027 0.00030 -0.00036 78 2PX -0.00003 -0.00012 -0.00018 0.00002 -0.00017 79 2PY 0.00009 -0.00017 -0.00062 0.00004 0.00004 80 2PZ -0.00007 -0.00001 -0.00010 0.00006 -0.00003 81 3S 0.00337 0.00532 -0.01985 -0.00205 0.00143 82 3PX 0.00108 -0.00211 -0.00076 -0.00037 0.00051 83 3PY -0.00224 -0.00192 0.00200 0.00090 -0.00056 84 3PZ 0.00061 -0.00108 0.00086 0.00016 0.00001 85 4XX -0.00015 -0.00022 -0.00886 0.00008 -0.00005 86 4YY 0.00011 -0.00029 -0.00895 -0.00001 -0.00007 87 4ZZ -0.00018 -0.00023 -0.00874 0.00003 -0.00011 88 4XY -0.00001 0.00003 -0.00012 0.00003 -0.00003 89 4XZ -0.00005 -0.00002 0.00001 0.00002 -0.00001 90 4YZ -0.00001 -0.00004 -0.00015 -0.00005 -0.00000 91 7 H 1S -0.00034 -0.00022 0.00012 0.00015 -0.00010 92 2S -0.00034 -0.00006 0.00285 0.00006 -0.00023 93 8 H 1S 0.00005 -0.00023 0.00004 0.00003 -0.00004 94 2S 0.00093 -0.00053 0.00231 -0.00013 0.00036 95 9 C 1S -0.00004 0.00173 -0.00011 -0.00006 0.00001 96 2S -0.00016 -0.00022 -0.00019 -0.00015 0.00002 97 2PX -0.00001 0.00003 -0.00009 -0.00003 -0.00001 98 2PY 0.00003 -0.00000 -0.00007 0.00003 0.00000 99 2PZ -0.00002 0.00002 -0.00005 -0.00000 -0.00001 100 3S 0.00099 0.00538 0.00065 0.00090 -0.00043 101 3PX 0.00040 0.00246 0.00020 0.00046 -0.00013 102 3PY 0.00017 0.00005 0.00018 -0.00029 0.00003 103 3PZ 0.00011 0.00018 0.00032 -0.00024 0.00025 104 4XX 0.00002 -0.00029 -0.00006 -0.00000 0.00000 105 4YY -0.00005 -0.00013 -0.00007 -0.00005 -0.00000 106 4ZZ -0.00003 -0.00014 -0.00008 -0.00004 0.00001 107 4XY 0.00001 0.00003 0.00000 -0.00002 0.00000 108 4XZ 0.00002 0.00021 0.00001 -0.00003 0.00003 109 4YZ -0.00007 -0.00001 0.00006 0.00001 -0.00000 110 10 H 1S -0.00000 -0.00016 -0.00004 -0.00006 0.00002 111 2S -0.00003 0.00011 0.00035 -0.00011 0.00004 112 11 H 1S -0.00004 -0.00021 -0.00006 -0.00005 -0.00002 113 2S -0.00022 -0.00047 -0.00033 0.00013 -0.00005 114 12 H 1S -0.00004 -0.00016 0.00001 -0.00002 0.00003 115 2S 0.00004 -0.00006 -0.00035 0.00012 -0.00001 116 13 H 1S -0.00021 0.00007 -0.00025 -0.00012 0.00014 117 2S -0.00026 0.00219 -0.00016 -0.00006 0.00003 118 14 H 1S -0.00022 -0.00020 -0.00014 -0.00017 -0.00005 119 2S 0.00208 -0.00017 -0.00042 0.00002 -0.00021 120 15 H 1S -0.00006 -0.00010 0.00002 0.00007 -0.00016 121 2S 0.00018 0.00019 -0.00011 0.00240 -0.00007 122 16 H 1S -0.00026 -0.00010 0.00014 0.00016 -0.00024 123 2S -0.00021 -0.00004 -0.00000 0.00276 0.00005 124 17 H 1S 0.00001 -0.00000 -0.00004 -0.00017 0.00004 125 2S 0.00065 -0.00018 0.00034 -0.00019 0.00237 126 18 H 1S -0.00023 0.00017 -0.00009 -0.00024 0.00011 127 2S -0.00041 0.00037 -0.00036 -0.00005 0.00290 128 19 H 1S 0.00006 -0.00010 -0.00013 -0.00003 -0.00013 129 2S 0.00014 0.00016 0.00008 0.00044 -0.00003 130 20 H 1S 0.00007 0.00001 -0.00025 -0.00010 -0.00022 131 2S -0.00039 -0.00005 -0.00009 -0.00033 0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -10.36456 -10.34959 -1.06170 -0.96375 -0.94268 1 1 C 1S 0.99304 0.00004 -0.05535 0.07322 -0.11876 2 2S 0.05051 -0.00019 0.10313 -0.13888 0.22763 3 2PX -0.00023 0.00000 -0.02186 -0.02958 -0.04339 4 2PY -0.00022 -0.00000 -0.02720 0.03921 0.00569 5 2PZ 0.00013 -0.00001 0.01240 -0.01340 0.02041 6 3S -0.02110 0.00145 0.06825 -0.11056 0.18520 7 3PX 0.00124 -0.00059 -0.00287 -0.00472 -0.00732 8 3PY 0.00167 -0.00017 -0.00430 0.00738 0.00469 9 3PZ -0.00105 0.00024 0.00108 -0.00005 0.00144 10 4XX -0.00895 0.00001 0.00165 0.00388 0.00261 11 4YY -0.00890 -0.00005 0.00082 -0.00377 -0.00358 12 4ZZ -0.00882 -0.00006 -0.00168 0.00108 -0.00069 13 4XY 0.00003 0.00001 0.00028 0.00274 0.00123 14 4XZ 0.00005 -0.00002 -0.00102 -0.00186 -0.00203 15 4YZ 0.00009 -0.00001 -0.00108 0.00167 0.00094 16 2 C 1S -0.00706 0.00000 -0.05603 0.11204 -0.02475 17 2S -0.00062 0.00006 0.10471 -0.21204 0.04716 18 2PX 0.00005 0.00004 -0.03757 0.03042 -0.00553 19 2PY -0.00001 0.00000 -0.00698 0.00576 0.08119 20 2PZ 0.00002 0.00001 -0.00931 0.01488 -0.00396 21 3S 0.00515 -0.00071 0.07415 -0.18165 0.04511 22 3PX -0.00138 0.00019 -0.00513 0.01237 -0.00451 23 3PY 0.00209 0.00007 -0.00066 0.00221 0.01519 24 3PZ -0.00037 0.00003 -0.00143 -0.00099 -0.00134 25 4XX -0.00013 0.00000 0.00228 -0.00040 -0.00062 26 4YY -0.00030 0.00000 0.00124 -0.00038 -0.00021 27 4ZZ -0.00007 0.00000 -0.00179 0.00169 -0.00022 28 4XY 0.00009 -0.00001 0.00114 -0.00054 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-0.05875 49 2PY -0.00004 -0.00001 0.05328 0.05484 0.03961 50 2PZ 0.00006 -0.00006 -0.03191 -0.00936 0.00969 51 3S -0.00207 -0.00002 0.17995 0.03022 -0.15313 52 3PX -0.00025 -0.00134 0.00693 -0.02145 -0.00810 53 3PY -0.00071 0.00046 0.01317 0.00715 0.00837 54 3PZ 0.00039 0.00041 -0.00041 0.00103 -0.00881 55 4XX 0.00008 -0.00005 0.00005 -0.00576 -0.00263 56 4YY 0.00003 -0.00002 -0.00359 0.00311 0.01006 57 4ZZ 0.00001 -0.00002 -0.00449 0.00094 0.00034 58 4XY -0.00001 -0.00002 -0.00530 -0.00551 0.00309 59 4XZ 0.00001 0.00002 -0.00186 0.00548 0.00520 60 4YZ 0.00002 -0.00009 -0.00616 -0.00410 0.00224 61 5 C 1S 0.00004 -0.00193 -0.10963 -0.11092 -0.00622 62 2S -0.00015 -0.00012 0.20648 0.21426 0.01002 63 2PX -0.00016 0.00018 0.05731 -0.02206 -0.01683 64 2PY -0.00011 -0.00001 -0.02175 -0.01029 0.07417 65 2PZ 0.00001 -0.00003 0.03870 0.02891 -0.00507 66 3S 0.00064 0.00326 0.14926 0.18463 0.01011 67 3PX 0.00144 -0.00225 0.01171 -0.00185 -0.00557 68 3PY -0.00022 0.00024 0.00366 0.00439 0.01778 69 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0.04697 57 4ZZ -0.71581 -1.04848 0.82640 1.07923 -0.03448 58 4XY 0.03890 0.04387 -0.04282 -0.15916 -0.00847 59 4XZ -0.10244 0.02647 -0.02691 -0.01644 0.01276 60 4YZ 0.04481 0.00549 0.05499 -0.02375 -0.02378 61 5 C 1S 0.14520 -0.18267 0.08301 -0.14896 -0.13537 62 2S -0.63277 0.80207 -0.45736 0.90720 0.75424 63 2PX 0.09247 0.00708 -0.10399 -0.03479 0.04044 64 2PY -0.05678 -0.06739 0.05685 0.05899 0.03459 65 2PZ 0.05190 0.00431 0.01115 -0.08182 -0.02745 66 3S -1.06997 0.89128 -0.31544 1.33596 1.10116 67 3PX -0.19271 0.02188 0.35818 -0.00049 -0.19364 68 3PY 0.21311 0.18685 -0.08369 -0.21951 0.20652 69 3PZ -0.22335 0.33058 -0.08935 0.00809 0.11541 70 4XX 0.48003 -0.52015 0.47524 -0.70773 -0.57537 71 4YY 0.54457 -0.58564 0.20706 -0.66258 -0.51886 72 4ZZ 0.54585 -0.64221 0.28827 -0.63362 -0.50730 73 4XY -0.09099 -0.06806 -0.00429 0.10868 -0.00398 74 4XZ 0.05624 0.02077 -0.15257 -0.06327 -0.02652 75 4YZ -0.07686 -0.05876 0.02605 0.11510 -0.01932 76 6 C 1S 0.24251 0.09830 0.23184 -0.11575 0.26998 77 2S -1.24903 -0.39484 -1.24948 0.27043 -1.34236 78 2PX 0.02819 -0.05234 0.00679 -0.03328 0.07174 79 2PY -0.03941 -0.00138 -0.03861 0.02905 -0.02944 80 2PZ -0.00750 0.01776 -0.01004 -0.00331 -0.03819 81 3S -1.18262 -0.64073 -1.14455 1.41021 -2.52710 82 3PX -0.23725 0.31008 0.13122 0.40430 -0.24140 83 3PY 0.14056 0.28436 -0.10092 -0.38918 0.22454 84 3PZ -0.06420 -0.08884 0.00550 0.09515 0.15180 85 4XX 0.90171 0.24478 0.88838 -0.45224 1.17205 86 4YY 0.83520 0.32556 0.89527 -0.26352 0.97907 87 4ZZ 0.92388 0.34830 0.88457 -0.36413 0.97219 88 4XY -0.00593 -0.00369 -0.00522 -0.01243 0.02550 89 4XZ -0.00382 0.06793 -0.02599 0.02518 -0.07388 90 4YZ -0.01549 0.02113 -0.02027 0.02192 -0.00448 91 7 H 1S -0.05656 0.01082 -0.06715 -0.07665 0.02649 92 2S 0.27709 0.15962 0.31841 -0.18875 0.29106 93 8 H 1S -0.07314 -0.02239 -0.03010 0.01133 -0.00668 94 2S 0.10507 0.08573 0.32430 0.04730 0.28016 95 9 C 1S 0.19210 -0.20946 -0.35690 0.09294 0.05323 96 2S -1.11279 1.21454 1.93611 -0.52318 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0.34032 13 4XY -0.06227 14 4XZ 0.06430 15 4YZ -0.04675 16 2 C 1S -0.25662 17 2S 1.05169 18 2PX 0.06540 19 2PY -0.02529 20 2PZ -0.00066 21 3S 2.58933 22 3PX -0.50743 23 3PY -0.06249 24 3PZ 0.01868 25 4XX -0.87257 26 4YY -1.00449 27 4ZZ -0.88058 28 4XY 0.00028 29 4XZ -0.00995 30 4YZ -0.00453 31 3 C 1S 0.19789 32 2S -0.75882 33 2PX -0.03564 34 2PY 0.04289 35 2PZ 0.00799 36 3S -2.10223 37 3PX 0.06558 38 3PY -0.41141 39 3PZ -0.19926 40 4XX 0.70021 41 4YY 0.72281 42 4ZZ 0.64059 43 4XY 0.06204 44 4XZ 0.04627 45 4YZ 0.02610 46 4 C 1S 0.05366 47 2S -0.29404 48 2PX -0.06937 49 2PY 0.08678 50 2PZ -0.04849 51 3S -0.84938 52 3PX 0.56828 53 3PY -0.41463 54 3PZ 0.13942 55 4XX 0.20230 56 4YY 0.31276 57 4ZZ 0.23931 58 4XY -0.09048 59 4XZ 0.13109 60 4YZ -0.10850 61 5 C 1S -0.40729 62 2S 1.69900 63 2PX -0.05709 64 2PY 0.04059 65 2PZ -0.09889 66 3S 3.83601 67 3PX 0.58389 68 3PY 0.11152 69 3PZ 0.48472 70 4XX -1.56239 71 4YY -1.47289 72 4ZZ -1.41169 73 4XY 0.06757 74 4XZ 0.00213 75 4YZ 0.01762 76 6 C 1S 0.16960 77 2S -0.63977 78 2PX 0.04699 79 2PY 0.00914 80 2PZ 0.00606 81 3S -1.82137 82 3PX 0.21260 83 3PY 0.42320 84 3PZ 0.19504 85 4XX 0.54468 86 4YY 0.60397 87 4ZZ 0.55732 88 4XY 0.03704 89 4XZ 0.03964 90 4YZ 0.02567 91 7 H 1S 0.03922 92 2S 0.18775 93 8 H 1S 0.02452 94 2S 0.17147 95 9 C 1S 0.09633 96 2S -0.58862 97 2PX 0.05420 98 2PY -0.00586 99 2PZ -0.02540 100 3S -1.04248 101 3PX -0.20957 102 3PY -0.00759 103 3PZ -0.05882 104 4XX 0.55142 105 4YY 0.34883 106 4ZZ 0.36201 107 4XY -0.01181 108 4XZ -0.11047 109 4YZ 0.00813 110 10 H 1S 0.00844 111 2S 0.10358 112 11 H 1S 0.01709 113 2S 0.15962 114 12 H 1S 0.01196 115 2S 0.09989 116 13 H 1S -0.03119 117 2S -0.40301 118 14 H 1S 0.00075 119 2S 0.05838 120 15 H 1S 0.01634 121 2S 0.16618 122 16 H 1S 0.04334 123 2S 0.19433 124 17 H 1S -0.00013 125 2S -0.17699 126 18 H 1S -0.06411 127 2S -0.37108 128 19 H 1S 0.01314 129 2S 0.11087 130 20 H 1S -0.00607 131 2S 0.08547 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05107 2 2S -0.05255 0.30238 3 2PX -0.00493 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15 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 2S 0.00002 -0.00000 0.00000 -0.00000 -0.00000 124 17 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 125 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 126 18 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 127 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 128 19 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 129 2S 0.00000 0.00000 0.00000 -0.00000 -0.00001 130 20 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 131 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 116 117 118 119 120 116 13 H 1S 0.21146 117 2S 0.08964 0.10500 118 14 H 1S 0.00000 0.00034 0.21176 119 2S 0.00036 0.00331 0.08198 0.08946 120 15 H 1S 0.00000 -0.00000 -0.00002 -0.00085 0.20925 121 2S 0.00000 -0.00005 -0.00069 -0.00270 0.08507 122 16 H 1S -0.00000 0.00032 0.00000 0.00032 -0.00046 123 2S 0.00026 0.00286 0.00032 0.00292 -0.00590 124 17 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 125 2S -0.00000 -0.00006 -0.00000 -0.00011 -0.00038 126 18 H 1S -0.00000 0.00000 -0.00000 0.00008 -0.00001 127 2S -0.00000 0.00006 0.00009 0.00106 -0.00060 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 129 2S 0.00001 0.00006 -0.00000 0.00001 -0.00000 130 20 H 1S -0.00000 0.00036 -0.00000 -0.00000 0.00000 131 2S 0.00023 0.00292 0.00000 0.00003 -0.00000 121 122 123 124 125 121 2S 0.09028 122 16 H 1S -0.00527 0.20996 123 2S -0.01312 0.08844 0.09991 124 17 H 1S -0.00032 -0.00001 -0.00087 0.21016 125 2S -0.00145 -0.00071 -0.00321 0.08716 0.09344 126 18 H 1S -0.00057 0.00000 0.00033 -0.00043 -0.00501 127 2S -0.00238 0.00031 0.00324 -0.00626 -0.01368 128 19 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00008 129 2S -0.00008 0.00000 0.00002 -0.00009 -0.00006 130 20 H 1S 0.00000 -0.00000 0.00023 -0.00001 -0.00060 131 2S -0.00005 0.00021 0.00247 -0.00064 -0.00266 126 127 128 129 130 126 18 H 1S 0.21170 127 2S 0.09657 0.11803 128 19 H 1S -0.00001 -0.00056 0.20856 129 2S -0.00068 -0.00248 0.08917 0.09896 130 20 H 1S 0.00000 0.00037 -0.00039 -0.00516 0.21191 131 2S 0.00036 0.00372 -0.00576 -0.01361 0.09733 131 131 2S 0.11874 Gross orbital populations: 1 1 1 C 1S 1.99214 2 2S 0.67789 3 2PX 0.67941 4 2PY 0.71362 5 2PZ 0.73163 6 3S 0.60835 7 3PX 0.22847 8 3PY 0.29467 9 3PZ 0.33733 10 4XX -0.00334 11 4YY 0.00239 12 4ZZ 0.00811 13 4XY 0.00809 14 4XZ 0.00511 15 4YZ 0.00508 16 2 C 1S 1.99222 17 2S 0.68637 18 2PX 0.71070 19 2PY 0.62300 20 2PZ 0.73999 21 3S 0.64209 22 3PX 0.31763 23 3PY 0.21668 24 3PZ 0.34286 25 4XX 0.00517 26 4YY -0.00634 27 4ZZ 0.00840 28 4XY 0.00832 29 4XZ 0.00518 30 4YZ 0.00440 31 3 C 1S 1.99219 32 2S 0.68325 33 2PX 0.68099 34 2PY 0.70656 35 2PZ 0.74469 36 3S 0.62879 37 3PX 0.22404 38 3PY 0.30748 39 3PZ 0.34881 40 4XX -0.00370 41 4YY 0.00303 42 4ZZ 0.00947 43 4XY 0.00555 44 4XZ 0.00540 45 4YZ 0.00584 46 4 C 1S 1.99263 47 2S 0.75865 48 2PX 0.75111 49 2PY 0.43733 50 2PZ 0.73810 51 3S 0.59917 52 3PX 0.19323 53 3PY 0.18998 54 3PZ 0.27193 55 4XX -0.00228 56 4YY -0.01309 57 4ZZ 0.00474 58 4XY 0.00745 59 4XZ 0.00807 60 4YZ 0.00444 61 5 C 1S 1.99251 62 2S 0.69394 63 2PX 0.72033 64 2PY 0.62494 65 2PZ 0.73627 66 3S 0.59780 67 3PX 0.21580 68 3PY 0.25106 69 3PZ 0.30082 70 4XX 0.00005 71 4YY -0.01257 72 4ZZ 0.00946 73 4XY 0.01196 74 4XZ 0.00949 75 4YZ 0.00476 76 6 C 1S 1.99235 77 2S 0.69158 78 2PX 0.71114 79 2PY 0.58904 80 2PZ 0.74038 81 3S 0.67245 82 3PX 0.26258 83 3PY 0.30386 84 3PZ 0.34037 85 4XX -0.00120 86 4YY -0.00122 87 4ZZ 0.00836 88 4XY 0.00982 89 4XZ 0.00572 90 4YZ 0.00305 91 7 H 1S 0.52212 92 2S 0.26470 93 8 H 1S 0.51361 94 2S 0.24154 95 9 C 1S 1.99186 96 2S 0.67607 97 2PX 0.66608 98 2PY 0.74297 99 2PZ 0.73204 100 3S 0.65672 101 3PX 0.23898 102 3PY 0.38525 103 3PZ 0.35229 104 4XX -0.00225 105 4YY 0.00637 106 4ZZ 0.00753 107 4XY 0.00770 108 4XZ 0.00417 109 4YZ 0.00409 110 10 H 1S 0.51771 111 2S 0.26839 112 11 H 1S 0.52170 113 2S 0.29130 114 12 H 1S 0.52053 115 2S 0.27649 116 13 H 1S 0.52117 117 2S 0.25486 118 14 H 1S 0.52000 119 2S 0.23555 120 15 H 1S 0.51718 121 2S 0.24991 122 16 H 1S 0.51922 123 2S 0.25764 124 17 H 1S 0.51991 125 2S 0.25461 126 18 H 1S 0.52466 127 2S 0.27713 128 19 H 1S 0.51553 129 2S 0.26265 130 20 H 1S 0.52450 131 2S 0.28307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037804 0.371211 -0.044975 -0.029028 -0.030038 0.352588 2 C 0.371211 5.072883 0.300768 -0.027559 -0.015547 -0.058036 3 C -0.044975 0.300768 5.103315 0.391047 -0.038655 -0.025509 4 C -0.029028 -0.027559 0.391047 5.001132 0.414571 0.004716 5 C -0.030038 -0.015547 -0.038655 0.414571 5.032226 0.238665 6 C 0.352588 -0.058036 -0.025509 0.004716 0.238665 5.212811 7 H -0.034410 -0.002106 -0.000255 -0.008023 -0.031242 0.366989 8 H -0.022846 0.003891 0.000422 0.002018 -0.023388 0.365060 9 C 0.002665 0.000132 0.003492 -0.042477 0.359686 -0.033511 10 H -0.000103 -0.000009 -0.000072 -0.004142 -0.026028 0.002799 11 H 0.000054 -0.000009 0.000135 -0.005578 -0.035361 -0.002830 12 H 0.000135 0.000005 -0.000122 0.004297 -0.027015 -0.004968 13 H -0.002331 0.000221 -0.002729 -0.049843 0.381020 -0.024877 14 H 0.000158 0.001472 -0.036771 0.361745 -0.041341 -0.002105 15 H 0.003613 -0.019672 0.371950 -0.027599 0.003682 0.000508 16 H -0.003706 -0.025516 0.380680 -0.041694 -0.004783 0.000800 17 H -0.026401 0.378112 -0.026582 0.003709 0.000176 0.004416 18 H -0.037319 0.379580 -0.035740 -0.005327 -0.000056 -0.002717 19 H 0.369716 -0.026214 0.003656 0.002250 0.002544 -0.027285 20 H 0.382149 -0.036900 -0.001673 -0.002730 -0.002481 -0.039234 7 8 9 10 11 12 1 C -0.034410 -0.022846 0.002665 -0.000103 0.000054 0.000135 2 C -0.002106 0.003891 0.000132 -0.000009 -0.000009 0.000005 3 C -0.000255 0.000422 0.003492 -0.000072 0.000135 -0.000122 4 C -0.008023 0.002018 -0.042477 -0.004142 -0.005578 0.004297 5 C -0.031242 -0.023388 0.359686 -0.026028 -0.035361 -0.027015 6 C 0.366989 0.365060 -0.033511 0.002799 -0.002830 -0.004968 7 H 0.507954 -0.024961 0.000057 -0.000057 0.002804 -0.000116 8 H -0.024961 0.463724 -0.004095 0.000106 -0.000626 0.004721 9 C 0.000057 -0.004095 5.088491 0.375304 0.379322 0.375074 10 H -0.000057 0.000106 0.375304 0.485259 -0.023214 -0.022624 11 H 0.002804 -0.000626 0.379322 -0.023214 0.515368 -0.024765 12 H -0.000116 0.004721 0.375074 -0.022624 -0.024765 0.494618 13 H 0.003462 -0.004823 -0.030942 -0.001340 0.003694 -0.002208 14 H 0.001847 -0.000089 -0.003216 0.000200 0.004004 0.000001 15 H -0.000042 0.000004 -0.000119 0.000003 0.000001 0.000002 16 H 0.000112 -0.000078 0.000015 0.000020 0.000001 -0.000002 17 H -0.000079 -0.000123 0.000003 -0.000000 0.000000 -0.000000 18 H 0.003640 -0.000099 -0.000006 0.000000 -0.000004 -0.000000 19 H -0.003120 -0.000297 -0.000074 0.000001 0.000002 -0.000006 20 H 0.004367 -0.003366 0.000076 0.000001 0.000002 -0.000003 13 14 15 16 17 18 1 C -0.002331 0.000158 0.003613 -0.003706 -0.026401 -0.037319 2 C 0.000221 0.001472 -0.019672 -0.025516 0.378112 0.379580 3 C -0.002729 -0.036771 0.371950 0.380680 -0.026582 -0.035740 4 C -0.049843 0.361745 -0.027599 -0.041694 0.003709 -0.005327 5 C 0.381020 -0.041341 0.003682 -0.004783 0.000176 -0.000056 6 C -0.024877 -0.002105 0.000508 0.000800 0.004416 -0.002717 7 H 0.003462 0.001847 -0.000042 0.000112 -0.000079 0.003640 8 H -0.004823 -0.000089 0.000004 -0.000078 -0.000123 -0.000099 9 C -0.030942 -0.003216 -0.000119 0.000015 0.000003 -0.000006 10 H -0.001340 0.000200 0.000003 0.000020 -0.000000 0.000000 11 H 0.003694 0.004004 0.000001 0.000001 0.000000 -0.000004 12 H -0.002208 0.000001 0.000002 -0.000002 -0.000000 -0.000000 13 H 0.495742 0.004005 -0.000047 0.003439 -0.000059 0.000064 14 H 0.004005 0.465188 -0.004255 0.003557 -0.000114 0.001227 15 H -0.000047 -0.004255 0.469667 -0.024753 -0.002152 -0.003555 16 H 0.003439 0.003557 -0.024753 0.486743 -0.004804 0.003888 17 H -0.000059 -0.000114 -0.002152 -0.004804 0.477936 -0.025377 18 H 0.000064 0.001227 -0.003555 0.003888 -0.025377 0.522883 19 H 0.000072 0.000013 -0.000088 0.000026 -0.000232 -0.003740 20 H 0.003510 0.000027 -0.000048 0.002915 -0.003903 0.004447 19 20 1 C 0.369716 0.382149 2 C -0.026214 -0.036900 3 C 0.003656 -0.001673 4 C 0.002250 -0.002730 5 C 0.002544 -0.002481 6 C -0.027285 -0.039234 7 H -0.003120 0.004367 8 H -0.000297 -0.003366 9 C -0.000074 0.000076 10 H 0.000001 0.000001 11 H 0.000002 0.000002 12 H -0.000006 -0.000003 13 H 0.000072 0.003510 14 H 0.000013 0.000027 15 H -0.000088 -0.000048 16 H 0.000026 0.002915 17 H -0.000232 -0.003903 18 H -0.003740 0.004447 19 H 0.485865 -0.024915 20 H -0.024915 0.525329 Mulliken charges: 1 1 C -0.288934 2 C -0.296707 3 C -0.342381 4 C 0.058516 5 C -0.156634 6 C -0.328279 7 H 0.213179 8 H 0.244847 9 C -0.469878 10 H 0.213895 11 H 0.187002 12 H 0.202977 13 H 0.223970 14 H 0.244447 15 H 0.232903 16 H 0.223140 17 H 0.225475 18 H 0.198209 19 H 0.221826 20 H 0.192429 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.125321 2 C 0.126977 3 C 0.113661 4 C 0.302962 5 C 0.067336 6 C 0.129746 9 C 0.133995 Electronic spatial extent (au): = 817.1349 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0492 Y= -0.7400 Z= 0.3543 Tot= 0.8219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2442 YY= -34.4985 ZZ= -38.7684 XY= -0.7322 XZ= 0.0429 YZ= -0.8060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2595 YY= 0.0052 ZZ= -4.2647 XY= -0.7322 XZ= 0.0429 YZ= -0.8060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6873 YYY= -0.3476 ZZZ= 0.5386 XYY= 2.8468 XXY= -1.1841 XXZ= -1.4900 XZZ= -0.0328 YZZ= -1.5760 YYZ= 1.6086 XYZ= 1.0495 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -590.1022 YYYY= -266.8358 ZZZZ= -92.9898 XXXY= -0.8633 XXXZ= 2.2556 YYYX= -5.2532 YYYZ= -3.8930 ZZZX= -2.4678 ZZZY= -1.0021 XXYY= -143.5939 XXZZ= -123.4069 YYZZ= -62.7184 XXYZ= 0.1493 YYXZ= 2.4780 ZZXY= 0.1344 N-N= 3.172963945618D+02 E-N=-1.257010998698D+03 KE= 2.715186597883D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.467852 15.886003 2 O -10.411242 15.886683 3 O -10.406190 15.886576 4 O -10.388325 15.883562 5 O -10.380508 15.885882 6 O -10.364563 15.884524 7 O -10.349589 15.881698 8 O -1.061702 1.356547 9 O -0.963754 1.399663 10 O -0.942684 1.464765 11 O -0.867957 1.415694 12 O -0.805760 1.433245 13 O -0.779106 1.319263 14 O -0.761914 1.140822 15 O -0.673589 1.029212 16 O -0.660217 1.069012 17 O -0.637585 0.996422 18 O -0.615727 1.181169 19 O -0.594926 1.185556 20 O -0.591221 1.103289 21 O -0.564415 1.193455 22 O -0.558998 1.140793 23 O -0.543465 1.126312 24 O -0.529160 1.244718 25 O -0.518750 1.203196 26 O -0.515534 1.276186 27 O -0.504663 1.285083 28 V -0.288560 1.462973 29 V -0.087259 0.895566 30 V -0.078469 1.116123 31 V -0.062812 1.309295 32 V -0.056062 1.039312 33 V -0.036125 0.985411 34 V -0.019442 1.132900 35 V -0.012526 1.068130 36 V -0.007194 1.127650 37 V -0.000725 1.315231 38 V 0.009902 1.147201 39 V 0.016540 1.345919 40 V 0.023145 1.065702 41 V 0.027163 1.093565 42 V 0.032556 1.058288 43 V 0.043788 1.318879 44 V 0.071617 1.582804 45 V 0.079231 1.486910 46 V 0.098403 1.514936 47 V 0.118062 1.441046 48 V 0.144192 1.513910 49 V 0.301735 1.717057 50 V 0.306714 1.765574 51 V 0.319104 1.730568 52 V 0.331348 1.878988 53 V 0.373553 1.850163 54 V 0.379595 1.826466 55 V 0.391058 1.872091 56 V 0.400553 1.819799 57 V 0.435285 2.437101 58 V 0.460764 2.525158 59 V 0.468442 2.427835 60 V 0.493417 2.644246 61 V 0.518756 2.318885 62 V 0.547504 2.305442 63 V 0.565571 2.451623 64 V 0.597882 2.620763 65 V 0.602470 2.223307 66 V 0.631594 2.567876 67 V 0.650809 2.476470 68 V 0.653960 2.398058 69 V 0.679749 2.593770 70 V 0.693313 2.602229 71 V 0.716115 2.422815 72 V 0.721392 2.346252 73 V 0.729699 2.351969 74 V 0.746478 2.409681 75 V 0.754791 2.597148 76 V 0.759743 2.379870 77 V 0.766379 2.448844 78 V 0.780835 2.631726 79 V 0.794716 2.670655 80 V 0.816322 2.668281 81 V 0.885366 2.140875 82 V 0.979481 2.263533 83 V 1.011132 2.442704 84 V 1.082335 2.343921 85 V 1.115302 2.444198 86 V 1.125894 2.323280 87 V 1.191628 2.581964 88 V 1.265476 2.667966 89 V 1.323866 2.730910 90 V 1.348513 2.619943 91 V 1.401913 2.741563 92 V 1.490862 2.795756 93 V 1.521704 2.832839 94 V 1.554807 3.038652 95 V 1.562709 3.118562 96 V 1.612342 3.005370 97 V 1.645281 3.130064 98 V 1.677986 3.118756 99 V 1.721118 3.217802 100 V 1.754348 3.311546 101 V 1.789781 3.300508 102 V 1.811362 3.279335 103 V 1.827079 3.419318 104 V 1.831939 3.376997 105 V 1.848679 3.389346 106 V 1.917127 3.472667 107 V 1.953570 3.542976 108 V 1.982835 3.516216 109 V 2.011059 3.533892 110 V 2.076301 3.630281 111 V 2.117065 3.671157 112 V 2.126819 3.684146 113 V 2.154768 3.756692 114 V 2.168072 3.758255 115 V 2.211615 3.811810 116 V 2.244814 3.869371 117 V 2.288775 3.907987 118 V 2.302921 3.957130 119 V 2.386459 4.113415 120 V 2.437027 4.102520 121 V 2.536485 4.341681 122 V 2.550131 4.348455 123 V 2.568919 4.462820 124 V 2.645977 4.503584 125 V 3.939568 10.160477 126 V 4.015643 10.307080 127 V 4.050043 10.418851 128 V 4.137128 10.322211 129 V 4.325916 10.435112 130 V 4.350120 10.472544 131 V 4.388248 10.750933 Total kinetic energy from orbitals= 2.715186597883D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/509377/Gau-5517.EIn" output file "/scratch/webmo-13362/509377/Gau-5517.EOu" message file "/scratch/webmo-13362/509377/Gau-5517.EMs" fchk file "/scratch/webmo-13362/509377/Gau-5517.EFC" mat. el file "/scratch/webmo-13362/509377/Gau-5517.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/509377/Gau-5517.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 54 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 54 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 54 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 129 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 129 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 129 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 162 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 40 to matrix element file. Write BOND TYPES from file 0 offset 0 length 40 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 20 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 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 20 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 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 60 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 8646 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 8646 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 8646 length 8646 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 8646 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 17161 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 25938 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 131 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 17161 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 8646 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 8646 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 8646 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 8646 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: C7H13(+1) 1-methylcyclohexene tertiary cation NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.36452 2 C 1 s Val( 2s) 1.04548 -0.34499 3 C 1 s Ryd( 3s) 0.00060 1.29854 4 C 1 s Ryd( 4s) 0.00004 4.13033 5 C 1 px Val( 2p) 1.04670 -0.23035 6 C 1 px Ryd( 3p) 0.00226 0.49359 7 C 1 py Val( 2p) 1.15747 -0.24792 8 C 1 py Ryd( 3p) 0.00247 0.54539 9 C 1 pz Val( 2p) 1.23989 -0.25787 10 C 1 pz Ryd( 3p) 0.00362 0.63600 11 C 1 dxy Ryd( 3d) 0.00069 1.94225 12 C 1 dxz Ryd( 3d) 0.00046 1.81107 13 C 1 dyz Ryd( 3d) 0.00065 1.82464 14 C 1 dx2y2 Ryd( 3d) 0.00081 1.96507 15 C 1 dz2 Ryd( 3d) 0.00148 2.02323 16 C 2 s Cor( 1s) 1.99999 -10.38047 17 C 2 s Val( 2s) 1.07301 -0.36512 18 C 2 s Ryd( 3s) 0.00063 1.36748 19 C 2 s Ryd( 4s) 0.00003 4.01269 20 C 2 px Val( 2p) 1.16527 -0.25816 21 C 2 px Ryd( 3p) 0.00328 0.55956 22 C 2 py Val( 2p) 0.93553 -0.22959 23 C 2 py Ryd( 3p) 0.00147 0.46174 24 C 2 pz Val( 2p) 1.24184 -0.26386 25 C 2 pz Ryd( 3p) 0.00268 0.61312 26 C 2 dxy Ryd( 3d) 0.00078 1.97456 27 C 2 dxz Ryd( 3d) 0.00069 1.84545 28 C 2 dyz Ryd( 3d) 0.00033 1.76963 29 C 2 dx2y2 Ryd( 3d) 0.00084 1.90168 30 C 2 dz2 Ryd( 3d) 0.00156 2.00706 31 C 3 s Cor( 1s) 1.99999 -10.38828 32 C 3 s Val( 2s) 1.06936 -0.37146 33 C 3 s Ryd( 3s) 0.00074 1.27794 34 C 3 s Ryd( 4s) 0.00004 4.12160 35 C 3 px Val( 2p) 1.04522 -0.25583 36 C 3 px Ryd( 3p) 0.00244 0.44081 37 C 3 py Val( 2p) 1.15625 -0.27561 38 C 3 py Ryd( 3p) 0.00308 0.54398 39 C 3 pz Val( 2p) 1.25900 -0.28581 40 C 3 pz Ryd( 3p) 0.00475 0.66318 41 C 3 dxy Ryd( 3d) 0.00044 1.92743 42 C 3 dxz Ryd( 3d) 0.00047 1.81572 43 C 3 dyz Ryd( 3d) 0.00091 1.81306 44 C 3 dx2y2 Ryd( 3d) 0.00098 1.92142 45 C 3 dz2 Ryd( 3d) 0.00136 1.99620 46 C 4 s Cor( 1s) 1.99999 -10.46781 47 C 4 s Val( 2s) 1.03735 -0.38840 48 C 4 s Ryd( 3s) 0.00098 1.09710 49 C 4 s Ryd( 4s) 0.00006 4.05209 50 C 4 px Val( 2p) 0.99190 -0.25486 51 C 4 px Ryd( 3p) 0.00226 0.53683 52 C 4 py Val( 2p) 0.63547 -0.29425 53 C 4 py Ryd( 3p) 0.00149 0.46405 54 C 4 pz Val( 2p) 1.12144 -0.29369 55 C 4 pz Ryd( 3p) 0.00292 0.69632 56 C 4 dxy Ryd( 3d) 0.00074 1.91004 57 C 4 dxz Ryd( 3d) 0.00080 1.89198 58 C 4 dyz Ryd( 3d) 0.00057 1.79543 59 C 4 dx2y2 Ryd( 3d) 0.00106 1.90721 60 C 4 dz2 Ryd( 3d) 0.00146 1.86758 61 C 5 s Cor( 1s) 1.99999 -10.41119 62 C 5 s Val( 2s) 1.00841 -0.35803 63 C 5 s Ryd( 3s) 0.00127 1.30295 64 C 5 s Ryd( 4s) 0.00005 4.18812 65 C 5 px Val( 2p) 1.06959 -0.25872 66 C 5 px Ryd( 3p) 0.00386 0.64116 67 C 5 py Val( 2p) 0.97948 -0.27817 68 C 5 py Ryd( 3p) 0.00229 0.47624 69 C 5 pz Val( 2p) 1.22290 -0.28939 70 C 5 pz Ryd( 3p) 0.00415 0.75778 71 C 5 dxy Ryd( 3d) 0.00107 1.95803 72 C 5 dxz Ryd( 3d) 0.00129 1.91515 73 C 5 dyz Ryd( 3d) 0.00047 1.80705 74 C 5 dx2y2 Ryd( 3d) 0.00055 1.93110 75 C 5 dz2 Ryd( 3d) 0.00124 1.98471 76 C 6 s Cor( 1s) 1.99999 -10.40614 77 C 6 s Val( 2s) 1.09379 -0.39999 78 C 6 s Ryd( 3s) 0.00120 1.33835 79 C 6 s Ryd( 4s) 0.00003 4.00761 80 C 6 px Val( 2p) 1.07721 -0.25963 81 C 6 px Ryd( 3p) 0.00182 0.55856 82 C 6 py Val( 2p) 0.98556 -0.28284 83 C 6 py Ryd( 3p) 0.00323 0.56723 84 C 6 pz Val( 2p) 1.23328 -0.28428 85 C 6 pz Ryd( 3p) 0.00205 0.61716 86 C 6 dxy Ryd( 3d) 0.00102 1.90273 87 C 6 dxz Ryd( 3d) 0.00061 1.82260 88 C 6 dyz Ryd( 3d) 0.00039 1.73463 89 C 6 dx2y2 Ryd( 3d) 0.00073 1.89455 90 C 6 dz2 Ryd( 3d) 0.00165 1.99606 91 H 7 s Val( 1s) 0.72890 -0.06580 92 H 7 s Ryd( 2s) 0.00132 0.48491 93 H 8 s Val( 1s) 0.68668 -0.04820 94 H 8 s Ryd( 2s) 0.00085 0.48249 95 C 9 s Cor( 1s) 1.99999 -10.34955 96 C 9 s Val( 2s) 1.10987 -0.35499 97 C 9 s Ryd( 3s) 0.00038 1.10881 98 C 9 s Ryd( 4s) 0.00002 4.09242 99 C 9 px Val( 2p) 1.04269 -0.22127 100 C 9 px Ryd( 3p) 0.00206 0.41684 101 C 9 py Val( 2p) 1.28080 -0.25751 102 C 9 py Ryd( 3p) 0.00234 0.54461 103 C 9 pz Val( 2p) 1.25311 -0.25136 104 C 9 pz Ryd( 3p) 0.00269 0.50839 105 C 9 dxy Ryd( 3d) 0.00080 1.87543 106 C 9 dxz Ryd( 3d) 0.00032 1.79997 107 C 9 dyz Ryd( 3d) 0.00073 1.78522 108 C 9 dx2y2 Ryd( 3d) 0.00085 1.95239 109 C 9 dz2 Ryd( 3d) 0.00137 2.01462 110 H 10 s Val( 1s) 0.72049 -0.03656 111 H 10 s Ryd( 2s) 0.00049 0.50606 112 H 11 s Val( 1s) 0.74399 -0.05372 113 H 11 s Ryd( 2s) 0.00069 0.52216 114 H 12 s Val( 1s) 0.72958 -0.04074 115 H 12 s Ryd( 2s) 0.00053 0.52065 116 H 13 s Val( 1s) 0.70102 -0.05722 117 H 13 s Ryd( 2s) 0.00149 0.46854 118 H 14 s Val( 1s) 0.72677 -0.08944 119 H 14 s Ryd( 2s) 0.00109 0.40831 120 H 15 s Val( 1s) 0.69349 -0.04808 121 H 15 s Ryd( 2s) 0.00072 0.47293 122 H 16 s Val( 1s) 0.71190 -0.06128 123 H 16 s Ryd( 2s) 0.00120 0.49313 124 H 17 s Val( 1s) 0.70583 -0.02905 125 H 17 s Ryd( 2s) 0.00070 0.48031 126 H 18 s Val( 1s) 0.73690 -0.05252 127 H 18 s Ryd( 2s) 0.00130 0.49110 128 H 19 s Val( 1s) 0.69638 -0.03825 129 H 19 s Ryd( 2s) 0.00080 0.50070 130 H 20 s Val( 1s) 0.73433 -0.05008 131 H 20 s Ryd( 2s) 0.00128 0.51205 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.50261 1.99999 4.48953 0.01308 6.50261 C 2 -0.42792 1.99999 4.41565 0.01228 6.42792 C 3 -0.54502 1.99999 4.52984 0.01519 6.54502 C 4 0.20149 1.99999 3.78616 0.01236 5.79851 C 5 -0.29663 1.99999 4.28039 0.01625 6.29663 C 6 -0.40256 1.99999 4.38984 0.01273 6.40256 H 7 0.26978 0.00000 0.72890 0.00132 0.73022 H 8 0.31247 0.00000 0.68668 0.00085 0.68753 C 9 -0.69803 1.99999 4.68648 0.01156 6.69803 H 10 0.27902 0.00000 0.72049 0.00049 0.72098 H 11 0.25532 0.00000 0.74399 0.00069 0.74468 H 12 0.26989 0.00000 0.72958 0.00053 0.73011 H 13 0.29749 0.00000 0.70102 0.00149 0.70251 H 14 0.27214 0.00000 0.72677 0.00109 0.72786 H 15 0.30579 0.00000 0.69349 0.00072 0.69421 H 16 0.28690 0.00000 0.71190 0.00120 0.71310 H 17 0.29347 0.00000 0.70583 0.00070 0.70653 H 18 0.26180 0.00000 0.73690 0.00130 0.73820 H 19 0.30281 0.00000 0.69638 0.00080 0.69719 H 20 0.26440 0.00000 0.73433 0.00128 0.73560 ==================================================================== * Total * 1.00000 13.99996 39.89414 0.10590 54.00000 Natural Population --------------------------------------------------------- Core 13.99996 ( 99.9997% of 14) Valence 39.89414 ( 99.7353% of 40) Natural Minimal Basis 53.89410 ( 99.8039% of 54) Natural Rydberg Basis 0.10590 ( 0.1961% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.44)3p( 0.01) C 2 [core]2s( 1.07)2p( 3.34)3p( 0.01) C 3 [core]2s( 1.07)2p( 3.46)3p( 0.01) C 4 [core]2s( 1.04)2p( 2.75)3p( 0.01) C 5 [core]2s( 1.01)2p( 3.27)3p( 0.01) C 6 [core]2s( 1.09)2p( 3.30)3p( 0.01) H 7 1s( 0.73) H 8 1s( 0.69) C 9 [core]2s( 1.11)2p( 3.58)3p( 0.01) H 10 1s( 0.72) H 11 1s( 0.74) H 12 1s( 0.73) H 13 1s( 0.70) H 14 1s( 0.73) H 15 1s( 0.69) H 16 1s( 0.71) H 17 1s( 0.71) H 18 1s( 0.74) H 19 1s( 0.70) H 20 1s( 0.73) 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 51.53811 2.46189 7 18 0 2 2 3 2 2 1.88 52.41200 1.58800 7 19 0 1 1 2 3 2 1.74 52.39938 1.60062 7 19 0 1 1 2 4 2 1.73 53.19906 0.80094 7 20 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99996 (100.000% of 14) Valence Lewis 39.19911 ( 97.998% of 40) ================== ============================= Total Lewis 53.19906 ( 98.517% of 54) ----------------------------------------------------- Valence non-Lewis 0.73965 ( 1.370% of 54) Rydberg non-Lewis 0.06128 ( 0.113% of 54) ================== ============================= Total non-Lewis 0.80094 ( 1.483% of 54) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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. (1.99999) 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. (1.99999) 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. (1.99999) 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. (1.99999) 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. (1.99999) 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. (1.99999) CR ( 1) C 9 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. (1.98286) BD ( 1) C 1- C 2 ( 50.09%) 0.7077* C 1 s( 26.85%)p 2.72( 73.09%)d 0.00( 0.06%) 0.0000 0.5182 -0.0068 0.0023 0.4291 0.0266 -0.6965 0.0047 0.2467 -0.0006 -0.0134 0.0053 -0.0122 -0.0115 -0.0091 ( 49.91%) 0.7065* C 2 s( 28.25%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5315 -0.0072 -0.0033 -0.4053 0.0192 0.6976 0.0229 -0.2552 -0.0051 -0.0177 0.0081 -0.0093 -0.0051 -0.0086 9. (1.98790) BD ( 1) C 1- C 6 ( 48.71%) 0.6979* C 1 s( 26.27%)p 2.80( 73.66%)d 0.00( 0.07%) 0.0000 0.5125 -0.0102 0.0021 -0.8159 -0.0140 -0.0288 0.0232 0.2633 0.0032 0.0044 -0.0142 -0.0018 0.0185 -0.0094 ( 51.29%) 0.7162* C 6 s( 30.73%)p 2.25( 69.21%)d 0.00( 0.05%) 0.0000 0.5543 -0.0110 -0.0035 0.7852 0.0108 0.0159 0.0284 -0.2727 -0.0043 -0.0029 -0.0128 0.0010 0.0178 -0.0074 10. (1.95160) BD ( 1) C 1- H 19 ( 64.61%) 0.8038* C 1 s( 23.23%)p 3.30( 76.69%)d 0.00( 0.08%) 0.0000 0.4820 0.0039 -0.0018 0.3843 -0.0015 0.7127 -0.0066 0.3326 -0.0229 0.0153 0.0086 0.0177 -0.0115 -0.0066 ( 35.39%) 0.5949* H 19 s(100.00%) 1.0000 0.0014 11. (1.98089) BD ( 1) C 1- H 20 ( 63.34%) 0.7959* C 1 s( 23.60%)p 3.23( 76.31%)d 0.00( 0.08%) 0.0000 0.4857 0.0095 -0.0018 0.0218 0.0144 0.0668 0.0202 -0.8703 0.0099 0.0000 0.0010 -0.0023 0.0002 0.0288 ( 36.66%) 0.6055* H 20 s(100.00%) 1.0000 0.0025 12. (1.88461) BD ( 1) C 2- C 3 ( 46.81%) 0.6842* C 2 s( 22.56%)p 3.43( 77.37%)d 0.00( 0.06%) 0.0000 0.4750 -0.0017 -0.0011 -0.4553 0.0234 -0.7133 -0.0199 -0.2382 -0.0039 0.0193 0.0070 0.0088 -0.0045 -0.0110 ( 53.19%) 0.7293* C 3 s( 23.56%)p 3.24( 76.38%)d 0.00( 0.05%) 0.0000 0.4854 0.0021 -0.0011 0.4845 0.0200 0.6879 -0.0133 0.2353 -0.0038 0.0080 0.0024 0.0143 -0.0143 -0.0066 13. (1.97312) BD ( 1) C 2- H 17 ( 64.51%) 0.8032* C 2 s( 24.62%)p 3.06( 75.30%)d 0.00( 0.08%) 0.0000 0.4962 -0.0009 0.0014 0.7872 -0.0048 -0.0523 0.0040 -0.3607 0.0203 -0.0050 -0.0196 0.0026 0.0189 -0.0059 ( 35.49%) 0.5958* H 17 s(100.00%) 1.0000 0.0016 14. (1.98521) BD ( 1) C 2- H 18 ( 63.25%) 0.7953* C 2 s( 24.46%)p 3.08( 75.45%)d 0.00( 0.09%) 0.0000 0.4946 0.0074 0.0022 0.0839 0.0276 -0.0123 0.0008 0.8640 -0.0053 -0.0003 0.0025 -0.0016 -0.0002 0.0298 ( 36.75%) 0.6062* H 18 s(100.00%) 1.0000 0.0025 15. (1.98712) BD ( 1) C 3- C 4 ( 48.71%) 0.6979* C 3 s( 27.09%)p 2.69( 72.83%)d 0.00( 0.08%) 0.0000 0.5203 -0.0159 -0.0025 -0.8041 -0.0268 0.1107 -0.0223 0.2610 0.0089 -0.0091 -0.0156 0.0045 0.0188 -0.0099 ( 51.29%) 0.7162* C 4 s( 35.26%)p 1.83( 64.68%)d 0.00( 0.07%) 0.0000 0.5937 -0.0053 -0.0022 0.7168 0.0007 -0.2151 -0.0265 -0.2930 0.0136 -0.0058 -0.0140 -0.0005 0.0188 -0.0088 16. (1.96699) BD ( 1) C 3- H 15 ( 65.00%) 0.8062* C 3 s( 24.88%)p 3.02( 75.05%)d 0.00( 0.08%) 0.0000 0.4988 0.0022 0.0015 0.3393 0.0008 -0.7126 0.0033 0.3560 -0.0281 -0.0115 0.0080 -0.0207 -0.0112 -0.0049 ( 35.00%) 0.5916* H 15 s(100.00%) 1.0000 0.0014 17. (1.97116) BD ( 1) C 3- H 16 ( 64.31%) 0.8019* C 3 s( 24.40%)p 3.10( 75.52%)d 0.00( 0.08%) 0.0000 0.4939 0.0076 0.0014 0.0285 0.0164 -0.0735 -0.0270 -0.8648 0.0111 0.0013 0.0028 0.0003 0.0024 0.0279 ( 35.69%) 0.5974* H 16 s(100.00%) 1.0000 0.0028 18. (1.98466) BD ( 1) C 4- C 5 ( 50.23%) 0.7087* C 4 s( 35.99%)p 1.78( 63.93%)d 0.00( 0.08%) 0.0000 0.5999 -0.0055 -0.0032 -0.5638 -0.0165 0.3667 -0.0072 -0.4321 0.0003 -0.0185 0.0119 -0.0157 -0.0007 -0.0050 ( 49.77%) 0.7055* C 5 s( 28.38%)p 2.52( 71.54%)d 0.00( 0.08%) 0.0000 0.5325 -0.0149 -0.0017 0.4400 -0.0027 -0.6443 -0.0360 0.3247 -0.0023 -0.0190 0.0143 -0.0142 -0.0012 -0.0057 19. (1.98258) BD ( 1) C 4- H 14 ( 63.86%) 0.7991* C 4 s( 28.32%)p 2.53( 71.58%)d 0.00( 0.10%) 0.0000 0.5321 0.0081 0.0047 -0.2025 0.0070 -0.2653 -0.0083 0.7772 -0.0166 0.0014 -0.0113 -0.0120 0.0004 0.0263 ( 36.14%) 0.6011* H 14 s(100.00%) 1.0000 0.0037 20. (1.73708) BD ( 1) C 5- C 6 ( 53.00%) 0.7280* C 5 s( 16.70%)p 4.98( 83.21%)d 0.01( 0.09%) 0.0000 0.4085 0.0107 0.0012 0.3992 -0.0188 0.7620 0.0051 0.3024 -0.0164 0.0187 0.0187 0.0126 0.0062 -0.0012 ( 47.00%) 0.6856* C 6 s( 20.51%)p 3.87( 79.41%)d 0.00( 0.07%) 0.0000 0.4529 0.0084 0.0011 -0.4228 -0.0165 -0.7071 0.0202 -0.3385 -0.0051 0.0141 0.0086 0.0116 -0.0137 -0.0113 21. (1.97731) BD ( 1) C 5- C 9 ( 53.77%) 0.7333* C 5 s( 30.51%)p 2.28( 69.45%)d 0.00( 0.04%) 0.0000 0.5523 -0.0095 -0.0013 -0.7988 -0.0047 0.0292 -0.0025 0.2340 -0.0285 -0.0015 -0.0132 -0.0011 0.0131 -0.0059 ( 46.23%) 0.6799* C 9 s( 27.08%)p 2.69( 72.85%)d 0.00( 0.07%) 0.0000 0.5202 -0.0140 0.0021 0.8232 0.0115 -0.0342 -0.0003 -0.2222 -0.0124 -0.0018 -0.0110 0.0006 0.0205 -0.0106 22. (1.96462) BD ( 1) C 5- H 13 ( 64.99%) 0.8062* C 5 s( 24.31%)p 3.11( 75.61%)d 0.00( 0.08%) 0.0000 0.4929 0.0118 0.0021 0.0886 -0.0270 0.0321 -0.0047 -0.8639 0.0101 -0.0015 -0.0126 -0.0035 -0.0002 0.0252 ( 35.01%) 0.5917* H 13 s(100.00%) 1.0000 0.0044 23. (1.98582) BD ( 1) C 6- H 7 ( 63.70%) 0.7981* C 6 s( 26.39%)p 2.79( 73.52%)d 0.00( 0.09%) 0.0000 0.5137 0.0053 0.0015 -0.0660 -0.0090 -0.0397 0.0270 0.8535 0.0029 0.0002 -0.0042 -0.0031 0.0000 0.0297 ( 36.30%) 0.6025* H 7 s(100.00%) 1.0000 0.0030 24. (1.94186) BD ( 1) C 6- H 8 ( 65.02%) 0.8063* C 6 s( 22.22%)p 3.50( 77.69%)d 0.00( 0.09%) 0.0000 0.4714 -0.0031 0.0009 -0.4461 0.0113 0.7044 0.0010 -0.2851 0.0190 -0.0219 0.0115 -0.0136 -0.0015 -0.0074 ( 34.98%) 0.5915* H 8 s(100.00%) 1.0000 0.0023 25. (1.97811) BD ( 1) C 9- H 10 ( 63.71%) 0.7982* C 9 s( 24.26%)p 3.12( 75.66%)d 0.00( 0.08%) 0.0000 0.4925 0.0024 -0.0007 -0.4315 -0.0134 -0.6717 0.0109 -0.3448 0.0097 0.0166 0.0084 0.0174 -0.0108 -0.0068 ( 36.29%) 0.6024* H 10 s(100.00%) 1.0000 0.0003 26. (1.98897) BD ( 1) C 9- H 11 ( 62.75%) 0.7922* C 9 s( 24.27%)p 3.12( 75.65%)d 0.00( 0.08%) 0.0000 0.4926 0.0051 -0.0004 -0.0783 -0.0255 -0.0325 0.0019 0.8652 -0.0037 0.0000 -0.0006 -0.0023 0.0011 0.0288 ( 37.25%) 0.6103* H 11 s(100.00%) 1.0000 0.0006 27. (1.98661) BD ( 1) C 9- H 12 ( 63.41%) 0.7963* C 9 s( 24.37%)p 3.10( 75.55%)d 0.00( 0.08%) 0.0000 0.4937 0.0027 -0.0006 -0.3577 -0.0170 0.7384 -0.0112 -0.2859 0.0084 -0.0146 0.0057 -0.0159 -0.0153 -0.0091 ( 36.59%) 0.6049* H 12 s(100.00%) 1.0000 0.0003 ---------------- non-Lewis ---------------------------------------------------- 28. (0.48686) LV ( 1) C 4 s( 0.33%)p99.99( 99.59%)d 0.27( 0.09%) 0.0000 0.0570 0.0008 0.0004 0.3550 -0.0001 0.8645 0.0014 0.3495 0.0166 0.0097 -0.0056 -0.0041 -0.0193 -0.0194 29. (0.01123) BD*( 1) C 1- C 2 ( 49.91%) 0.7065* C 1 s( 26.85%)p 2.72( 73.09%)d 0.00( 0.06%) 0.0000 -0.5182 0.0068 -0.0023 -0.4291 -0.0266 0.6965 -0.0047 -0.2467 0.0006 0.0134 -0.0053 0.0122 0.0115 0.0091 ( 50.09%) -0.7077* C 2 s( 28.25%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5315 0.0072 0.0033 0.4053 -0.0192 -0.6976 -0.0229 0.2552 0.0051 0.0177 -0.0081 0.0093 0.0051 0.0086 30. (0.01065) BD*( 1) C 1- C 6 ( 51.29%) 0.7162* C 1 s( 26.27%)p 2.80( 73.66%)d 0.00( 0.07%) 0.0000 -0.5125 0.0102 -0.0021 0.8159 0.0140 0.0288 -0.0232 -0.2633 -0.0032 -0.0044 0.0142 0.0018 -0.0185 0.0094 ( 48.71%) -0.6979* C 6 s( 30.73%)p 2.25( 69.21%)d 0.00( 0.05%) 0.0000 -0.5543 0.0110 0.0035 -0.7852 -0.0108 -0.0159 -0.0284 0.2727 0.0043 0.0029 0.0128 -0.0010 -0.0178 0.0074 31. (0.00880) BD*( 1) C 1- H 19 ( 35.39%) 0.5949* C 1 s( 23.23%)p 3.30( 76.69%)d 0.00( 0.08%) 0.0000 -0.4820 -0.0039 0.0018 -0.3843 0.0015 -0.7127 0.0066 -0.3326 0.0229 -0.0153 -0.0086 -0.0177 0.0115 0.0066 ( 64.61%) -0.8038* H 19 s(100.00%) -1.0000 -0.0014 32. (0.01283) BD*( 1) C 1- H 20 ( 36.66%) 0.6055* C 1 s( 23.60%)p 3.23( 76.31%)d 0.00( 0.08%) 0.0000 -0.4857 -0.0095 0.0018 -0.0218 -0.0144 -0.0668 -0.0202 0.8703 -0.0099 0.0000 -0.0010 0.0023 -0.0002 -0.0288 ( 63.34%) -0.7959* H 20 s(100.00%) -1.0000 -0.0025 33. (0.01659) BD*( 1) C 2- C 3 ( 53.19%) 0.7293* C 2 s( 22.56%)p 3.43( 77.37%)d 0.00( 0.06%) 0.0000 0.4750 -0.0017 -0.0011 -0.4553 0.0234 -0.7133 -0.0199 -0.2382 -0.0039 0.0193 0.0070 0.0088 -0.0045 -0.0110 ( 46.81%) -0.6842* C 3 s( 23.56%)p 3.24( 76.38%)d 0.00( 0.05%) 0.0000 0.4854 0.0021 -0.0011 0.4845 0.0200 0.6879 -0.0133 0.2353 -0.0038 0.0080 0.0024 0.0143 -0.0143 -0.0066 34. (0.00852) BD*( 1) C 2- H 17 ( 35.49%) 0.5958* C 2 s( 24.62%)p 3.06( 75.30%)d 0.00( 0.08%) 0.0000 -0.4962 0.0009 -0.0014 -0.7872 0.0048 0.0523 -0.0040 0.3607 -0.0203 0.0050 0.0196 -0.0026 -0.0189 0.0059 ( 64.51%) -0.8032* H 17 s(100.00%) -1.0000 -0.0016 35. (0.01153) BD*( 1) C 2- H 18 ( 36.75%) 0.6062* C 2 s( 24.46%)p 3.08( 75.45%)d 0.00( 0.09%) 0.0000 -0.4946 -0.0074 -0.0022 -0.0839 -0.0276 0.0123 -0.0008 -0.8640 0.0053 0.0003 -0.0025 0.0016 0.0002 -0.0298 ( 63.25%) -0.7953* H 18 s(100.00%) -1.0000 -0.0025 36. (0.01159) BD*( 1) C 3- C 4 ( 51.29%) 0.7162* C 3 s( 27.09%)p 2.69( 72.83%)d 0.00( 0.08%) 0.0000 -0.5203 0.0159 0.0025 0.8041 0.0268 -0.1107 0.0223 -0.2610 -0.0089 0.0091 0.0156 -0.0045 -0.0188 0.0099 ( 48.71%) -0.6979* C 4 s( 35.26%)p 1.83( 64.68%)d 0.00( 0.07%) 0.0000 -0.5937 0.0053 0.0022 -0.7168 -0.0007 0.2151 0.0265 0.2930 -0.0136 0.0058 0.0140 0.0005 -0.0188 0.0088 37. (0.00782) BD*( 1) C 3- H 15 ( 35.00%) 0.5916* C 3 s( 24.88%)p 3.02( 75.05%)d 0.00( 0.08%) 0.0000 -0.4988 -0.0022 -0.0015 -0.3393 -0.0008 0.7126 -0.0033 -0.3560 0.0281 0.0115 -0.0080 0.0207 0.0112 0.0049 ( 65.00%) -0.8062* H 15 s(100.00%) -1.0000 -0.0014 38. (0.01290) BD*( 1) C 3- H 16 ( 35.69%) 0.5974* C 3 s( 24.40%)p 3.10( 75.52%)d 0.00( 0.08%) 0.0000 -0.4939 -0.0076 -0.0014 -0.0285 -0.0164 0.0735 0.0270 0.8648 -0.0111 -0.0013 -0.0028 -0.0003 -0.0024 -0.0279 ( 64.31%) -0.8019* H 16 s(100.00%) -1.0000 -0.0028 39. (0.02080) BD*( 1) C 4- C 5 ( 49.77%) 0.7055* C 4 s( 35.99%)p 1.78( 63.93%)d 0.00( 0.08%) 0.0000 0.5999 -0.0055 -0.0032 -0.5638 -0.0165 0.3667 -0.0072 -0.4321 0.0003 -0.0185 0.0119 -0.0157 -0.0007 -0.0050 ( 50.23%) -0.7087* C 5 s( 28.38%)p 2.52( 71.54%)d 0.00( 0.08%) 0.0000 0.5325 -0.0149 -0.0017 0.4400 -0.0027 -0.6443 -0.0360 0.3247 -0.0023 -0.0190 0.0143 -0.0142 -0.0012 -0.0057 40. (0.01618) BD*( 1) C 4- H 14 ( 36.14%) 0.6011* C 4 s( 28.32%)p 2.53( 71.58%)d 0.00( 0.10%) 0.0000 -0.5321 -0.0081 -0.0047 0.2025 -0.0070 0.2653 0.0083 -0.7772 0.0166 -0.0014 0.0113 0.0120 -0.0004 -0.0263 ( 63.86%) -0.7991* H 14 s(100.00%) -1.0000 -0.0037 41. (0.03575) BD*( 1) C 5- C 6 ( 47.00%) 0.6856* C 5 s( 16.70%)p 4.98( 83.21%)d 0.01( 0.09%) 0.0000 -0.4085 -0.0107 -0.0012 -0.3992 0.0188 -0.7620 -0.0051 -0.3024 0.0164 -0.0187 -0.0187 -0.0126 -0.0062 0.0012 ( 53.00%) -0.7280* C 6 s( 20.51%)p 3.87( 79.41%)d 0.00( 0.07%) 0.0000 -0.4529 -0.0084 -0.0011 0.4228 0.0165 0.7071 -0.0202 0.3385 0.0051 -0.0141 -0.0086 -0.0116 0.0137 0.0113 42. (0.00977) BD*( 1) C 5- C 9 ( 46.23%) 0.6799* C 5 s( 30.51%)p 2.28( 69.45%)d 0.00( 0.04%) 0.0000 -0.5523 0.0095 0.0013 0.7988 0.0047 -0.0292 0.0025 -0.2340 0.0285 0.0015 0.0132 0.0011 -0.0131 0.0059 ( 53.77%) -0.7333* C 9 s( 27.08%)p 2.69( 72.85%)d 0.00( 0.07%) 0.0000 -0.5202 0.0140 -0.0021 -0.8232 -0.0115 0.0342 0.0003 0.2222 0.0124 0.0018 0.0110 -0.0006 -0.0205 0.0106 43. (0.02043) BD*( 1) C 5- H 13 ( 35.01%) 0.5917* C 5 s( 24.31%)p 3.11( 75.61%)d 0.00( 0.08%) 0.0000 -0.4929 -0.0118 -0.0021 -0.0886 0.0270 -0.0321 0.0047 0.8639 -0.0101 0.0015 0.0126 0.0035 0.0002 -0.0252 ( 64.99%) -0.8062* H 13 s(100.00%) -1.0000 -0.0044 44. (0.01259) BD*( 1) C 6- H 7 ( 36.30%) 0.6025* C 6 s( 26.39%)p 2.79( 73.52%)d 0.00( 0.09%) 0.0000 -0.5137 -0.0053 -0.0015 0.0660 0.0090 0.0397 -0.0270 -0.8535 -0.0029 -0.0002 0.0042 0.0031 0.0000 -0.0297 ( 63.70%) -0.7981* H 7 s(100.00%) -1.0000 -0.0030 45. (0.01132) BD*( 1) C 6- H 8 ( 34.98%) 0.5915* C 6 s( 22.22%)p 3.50( 77.69%)d 0.00( 0.09%) 0.0000 -0.4714 0.0031 -0.0009 0.4461 -0.0113 -0.7044 -0.0010 0.2851 -0.0190 0.0219 -0.0115 0.0136 0.0015 0.0074 ( 65.02%) -0.8063* H 8 s(100.00%) -1.0000 -0.0023 46. (0.00426) BD*( 1) C 9- H 10 ( 36.29%) 0.6024* C 9 s( 24.26%)p 3.12( 75.66%)d 0.00( 0.08%) 0.0000 -0.4925 -0.0024 0.0007 0.4315 0.0134 0.6717 -0.0109 0.3448 -0.0097 -0.0166 -0.0084 -0.0174 0.0108 0.0068 ( 63.71%) -0.7982* H 10 s(100.00%) -1.0000 -0.0003 47. (0.00503) BD*( 1) C 9- H 11 ( 37.25%) 0.6103* C 9 s( 24.27%)p 3.12( 75.65%)d 0.00( 0.08%) 0.0000 -0.4926 -0.0051 0.0004 0.0783 0.0255 0.0325 -0.0019 -0.8652 0.0037 0.0000 0.0006 0.0023 -0.0011 -0.0288 ( 62.75%) -0.7922* H 11 s(100.00%) -1.0000 -0.0006 48. (0.00420) BD*( 1) C 9- H 12 ( 36.59%) 0.6049* C 9 s( 24.37%)p 3.10( 75.55%)d 0.00( 0.08%) 0.0000 -0.4937 -0.0027 0.0006 0.3577 0.0170 -0.7384 0.0112 0.2859 -0.0084 0.0146 -0.0057 0.0159 0.0153 0.0091 ( 63.41%) -0.7963* H 12 s(100.00%) -1.0000 -0.0003 49. (0.00368) RY ( 1) C 1 s( 3.26%)p27.49( 89.47%)d 2.23( 7.27%) 0.0000 -0.0044 0.1802 0.0070 0.0103 0.2392 0.0204 0.2816 0.0298 0.8700 -0.0354 -0.0486 -0.1002 0.0431 0.2391 50. (0.00139) RY ( 2) C 1 s( 0.06%)p99.99( 82.95%)d99.99( 17.00%) 0.0000 0.0187 0.0006 0.0150 -0.0150 -0.0462 -0.0104 -0.8626 -0.0051 0.2880 0.3379 -0.0627 0.0288 -0.2017 0.1015 51. (0.00099) RY ( 3) C 1 s( 0.08%)p99.99( 90.24%)d99.99( 9.68%) 0.0000 0.0082 0.0137 0.0225 0.0191 -0.9149 -0.0130 0.1810 -0.0019 0.1792 0.0995 0.1836 -0.1265 -0.1793 0.0712 52. (0.00026) RY ( 4) C 1 s( 86.77%)p 0.01( 0.98%)d 0.14( 12.25%) 0.0000 0.0016 0.8892 0.2774 -0.0087 0.0157 -0.0077 -0.0181 -0.0023 -0.0952 0.1085 0.0624 -0.0679 -0.0448 -0.3166 53. (0.00019) RY ( 5) C 1 s( 0.16%)p 4.68( 0.74%)d99.99( 99.10%) 0.0000 -0.0010 0.0325 0.0231 -0.0070 -0.0404 0.0028 0.0691 -0.0037 0.0309 -0.3626 -0.5440 0.2849 -0.6874 -0.0990 54. (0.00008) RY ( 6) C 1 s( 2.41%)p 3.12( 7.52%)d37.32( 90.06%) 55. (0.00002) RY ( 7) C 1 s( 12.12%)p 1.23( 14.88%)d 6.03( 73.00%) 56. (0.00001) RY ( 8) C 1 s( 29.83%)p 0.03( 0.87%)d 2.32( 69.30%) 57. (0.00000) RY ( 9) C 1 s( 6.89%)p 1.43( 9.88%)d12.07( 83.22%) 58. (0.00000) RY (10) C 1 s( 58.46%)p 0.05( 2.70%)d 0.66( 38.83%) 59. (0.00331) RY ( 1) C 2 s( 5.27%)p16.21( 85.41%)d 1.77( 9.32%) 0.0000 -0.0149 0.2291 0.0012 0.0291 0.5440 0.0010 -0.0043 -0.0264 -0.7460 0.0255 0.1347 -0.0286 -0.1521 0.2247 60. (0.00123) RY ( 2) C 2 s( 1.23%)p58.07( 71.18%)d22.51( 27.59%) 0.0000 0.0207 0.1087 -0.0024 -0.0137 -0.6824 -0.0073 0.0975 -0.0002 -0.4862 -0.0702 0.0825 0.0100 0.4693 0.2093 61. (0.00065) RY ( 3) C 2 s( 1.21%)p71.76( 87.10%)d 9.63( 11.69%) 0.0000 0.0056 0.1095 0.0106 -0.0004 -0.0456 0.0225 -0.9318 -0.0037 0.0147 -0.0657 0.0128 -0.3191 0.0900 0.0494 62. (0.00038) RY ( 4) C 2 s( 84.21%)p 0.04( 3.30%)d 0.15( 12.49%) 0.0000 0.0002 0.9082 -0.1316 -0.0065 0.0051 0.0000 0.0746 0.0048 0.1654 -0.1220 -0.0026 0.0931 0.0707 -0.3104 63. (0.00019) RY ( 5) C 2 s( 0.71%)p 2.78( 1.97%)d99.99( 97.33%) 0.0000 0.0000 0.0735 -0.0408 0.0017 0.0290 0.0110 0.1364 0.0034 -0.0082 0.8006 -0.0484 -0.5138 0.1997 -0.1616 64. (0.00009) RY ( 6) C 2 s( 0.24%)p38.11( 9.14%)d99.99( 90.62%) 65. (0.00002) RY ( 7) C 2 s( 0.86%)p25.11( 21.53%)d90.54( 77.62%) 66. (0.00001) RY ( 8) C 2 s( 12.27%)p 0.97( 11.89%)d 6.18( 75.84%) 67. (0.00000) RY ( 9) C 2 s( 9.32%)p 0.79( 7.36%)d 8.94( 83.31%) 68. (0.00000) RY (10) C 2 s( 84.79%)p 0.02( 1.32%)d 0.16( 13.90%) 69. (0.00556) RY ( 1) C 3 s( 0.94%)p99.99( 94.40%)d 4.99( 4.67%) 0.0000 -0.0113 0.0958 -0.0076 0.0142 0.2102 -0.0246 -0.5115 0.0326 0.7977 0.0625 -0.0544 0.0889 0.0595 0.1684 70. (0.00096) RY ( 2) C 3 s( 0.48%)p99.99( 80.97%)d38.60( 18.55%) 0.0000 -0.0060 0.0008 0.0691 -0.0255 0.8456 -0.0039 -0.0966 0.0092 -0.2908 0.2624 -0.0294 -0.1400 0.2916 -0.1055 71. (0.00047) RY ( 3) C 3 s( 59.11%)p 0.25( 14.75%)d 0.44( 26.15%) 0.0000 0.0067 0.7677 -0.0404 -0.0340 0.2738 0.0018 0.2669 0.0106 -0.0016 -0.1498 0.0361 0.1460 -0.4285 0.1811 72. (0.00034) RY ( 4) C 3 s( 27.20%)p 1.67( 45.34%)d 1.01( 27.46%) 0.0000 -0.0132 0.4974 -0.1561 0.0099 -0.2862 -0.0012 -0.5197 0.0003 -0.3183 0.0275 0.2397 0.1726 0.3973 -0.1696 73. (0.00019) RY ( 5) C 3 s( 6.50%)p 0.57( 3.69%)d13.81( 89.81%) 0.0000 -0.0027 0.1898 -0.1704 0.0053 -0.1076 0.0001 -0.1568 -0.0164 0.0214 0.1871 -0.6069 -0.3758 -0.2780 -0.5255 74. (0.00006) RY ( 6) C 3 s( 4.45%)p 0.47( 2.10%)d20.98( 93.45%) 75. (0.00002) RY ( 7) C 3 s( 17.74%)p 2.20( 39.03%)d 2.44( 43.23%) 76. (0.00001) RY ( 8) C 3 s( 14.64%)p 0.09( 1.35%)d 5.74( 84.02%) 77. (0.00000) RY ( 9) C 3 s( 5.45%)p 2.06( 11.24%)d15.30( 83.31%) 78. (0.00000) RY (10) C 3 s( 63.57%)p 0.12( 7.36%)d 0.46( 29.07%) 79. (0.00365) RY ( 1) C 4 s( 6.30%)p13.10( 82.51%)d 1.78( 11.19%) 0.0000 0.0054 0.2509 0.0029 0.0155 0.5031 0.0198 0.0994 -0.0266 -0.7489 0.1382 -0.0442 -0.1120 -0.0842 0.2668 80. (0.00166) RY ( 2) C 4 s( 0.93%)p93.05( 86.84%)d13.10( 12.22%) 0.0000 0.0033 0.0965 -0.0006 0.0154 -0.7761 0.0001 0.3171 -0.0031 -0.4066 -0.0466 -0.2917 0.1024 -0.1279 0.0903 81. (0.00082) RY ( 3) C 4 s( 39.26%)p 0.26( 10.25%)d 1.29( 50.49%) 0.0000 0.0047 0.6189 -0.0977 -0.0011 -0.0948 0.0037 0.2780 0.0024 0.1275 0.2703 0.1848 -0.1442 0.6003 -0.1284 82. (0.00064) RY ( 4) C 4 s( 45.12%)p 0.18( 8.21%)d 1.03( 46.67%) 0.0000 -0.0074 0.6673 -0.0764 -0.0024 0.0313 -0.0106 -0.2741 0.0011 0.0767 -0.4821 -0.1013 -0.0076 -0.3943 -0.2619 83. (0.00051) RY ( 5) C 4 s( 1.21%)p65.42( 79.25%)d16.13( 19.54%) 0.0000 -0.0243 0.0679 0.0832 -0.0071 -0.2367 0.0198 -0.8356 0.0016 -0.1945 0.1206 -0.0838 0.0468 0.3608 0.2036 84. (0.00016) RY ( 6) C 4 s( 1.27%)p 9.57( 12.18%)d68.04( 86.55%) 0.0000 0.0050 0.1125 0.0065 -0.0251 0.2245 0.0045 0.0495 -0.0143 0.2609 0.3117 -0.8223 0.3010 0.0322 0.0231 85. (0.00010) RY ( 7) C 4 s( 4.72%)p 1.51( 7.10%)d18.70( 88.18%) 0.0000 -0.0046 0.0900 0.1976 0.0024 -0.1483 -0.0144 -0.0953 -0.0145 0.1988 0.4726 -0.0536 -0.6839 -0.4184 0.1132 86. (0.00003) RY ( 8) C 4 s( 13.36%)p 0.77( 10.25%)d 5.72( 76.40%) 87. (0.00001) RY ( 9) C 4 s( 5.98%)p 0.36( 2.16%)d15.36( 91.86%) 88. (0.00000) RY (10) C 4 s( 81.97%)p 0.02( 1.46%)d 0.20( 16.57%) 89. (0.00540) RY ( 1) C 5 s( 4.06%)p22.19( 89.99%)d 1.47( 5.96%) 0.0000 -0.0020 0.2007 -0.0160 -0.0196 -0.6120 -0.0035 -0.0140 0.0335 0.7236 0.0211 0.0110 -0.0282 -0.0921 0.2230 90. (0.00142) RY ( 2) C 5 s( 0.88%)p99.99( 94.76%)d 4.96( 4.36%) 0.0000 -0.0061 0.0871 0.0340 0.0084 -0.5410 -0.0311 0.6808 0.0000 -0.4364 0.0198 0.0964 -0.0622 -0.0848 -0.1511 91. (0.00092) RY ( 3) C 5 s( 0.46%)p99.99( 47.06%)d99.99( 52.48%) 0.0000 0.0257 -0.0359 0.0515 0.0137 0.3589 0.0096 0.5222 0.0174 0.2616 -0.3863 -0.5090 -0.0780 -0.3061 0.1294 92. (0.00066) RY ( 4) C 5 s( 52.38%)p 0.18( 9.62%)d 0.73( 38.01%) 0.0000 0.0079 0.7212 -0.0594 0.0060 0.2306 -0.0281 0.2010 0.0143 -0.0394 0.3083 -0.1383 0.0862 0.4236 0.2811 93. (0.00038) RY ( 5) C 5 s( 12.45%)p 0.07( 0.90%)d 6.96( 86.65%) 0.0000 -0.0066 0.3189 -0.1508 -0.0076 -0.0251 0.0119 -0.0755 -0.0050 -0.0493 -0.8314 0.3197 0.1922 0.1842 -0.0482 94. (0.00018) RY ( 6) C 5 s( 13.81%)p 2.05( 28.25%)d 4.20( 57.94%) 0.0000 -0.0110 0.3519 -0.1187 0.0056 -0.2229 -0.0008 -0.3894 0.0069 -0.2849 -0.0205 -0.5381 0.2591 -0.4437 -0.1597 95. (0.00014) RY ( 7) C 5 s( 20.50%)p 0.44( 9.07%)d 3.44( 70.43%) 0.0000 0.0143 0.3241 -0.3159 -0.0075 0.2030 0.0073 0.0374 -0.0121 0.2186 0.1153 0.1906 -0.4610 -0.2133 -0.6298 96. (0.00005) RY ( 8) C 5 s( 16.91%)p 0.37( 6.23%)d 4.55( 76.86%) 97. (0.00002) RY ( 9) C 5 s( 4.98%)p 2.53( 12.58%)d16.56( 82.44%) 98. (0.00001) RY (10) C 5 s( 73.69%)p 0.02( 1.73%)d 0.33( 24.58%) 99. (0.00287) RY ( 1) C 6 s( 11.09%)p 7.10( 78.75%)d 0.92( 10.16%) 0.0000 -0.0174 0.3322 -0.0165 -0.0102 -0.2206 0.0303 0.5476 -0.0174 -0.6616 0.1523 -0.1026 0.0463 0.0522 0.2509 100. (0.00157) RY ( 2) C 6 s( 11.53%)p 6.62( 76.29%)d 1.06( 12.18%) 0.0000 0.0070 0.3390 -0.0178 -0.0023 0.8178 -0.0162 -0.1433 0.0046 -0.2708 -0.2947 0.0538 0.0814 -0.1354 0.0845 101. (0.00090) RY ( 3) C 6 s( 16.18%)p 3.33( 53.83%)d 1.85( 29.99%) 0.0000 -0.0205 0.4012 -0.0205 0.0049 0.2038 0.0067 0.5301 0.0084 0.4644 0.2890 0.2915 0.0420 0.0354 -0.3583 102. (0.00059) RY ( 4) C 6 s( 53.27%)p 0.52( 27.55%)d 0.36( 19.18%) 0.0000 0.0101 0.7278 -0.0542 0.0110 -0.3773 -0.0049 -0.3320 -0.0027 0.1508 -0.3428 -0.1265 -0.0549 0.2284 -0.0561 103. (0.00028) RY ( 5) C 6 s( 3.14%)p 0.43( 1.35%)d30.42( 95.51%) 0.0000 0.0076 0.1766 0.0124 0.0125 -0.0700 0.0122 -0.0890 0.0040 -0.0197 0.2267 -0.4084 -0.2139 -0.7920 -0.2528 104. (0.00005) RY ( 6) C 6 s( 3.25%)p 2.42( 7.89%)d27.30( 88.86%) 105. (0.00003) RY ( 7) C 6 s( 7.93%)p 1.60( 12.66%)d10.01( 79.41%) 106. (0.00003) RY ( 8) C 6 s( 6.27%)p 5.04( 31.61%)d 9.90( 62.12%) 107. (0.00001) RY ( 9) C 6 s( 1.84%)p 4.65( 8.55%)d48.68( 89.61%) 108. (0.00000) RY (10) C 6 s( 85.63%)p 0.02( 1.69%)d 0.15( 12.68%) 109. (0.00132) RY ( 1) H 7 s(100.00%) -0.0030 1.0000 110. (0.00085) RY ( 1) H 8 s(100.00%) -0.0023 1.0000 111. (0.00294) RY ( 1) C 9 s( 1.93%)p48.96( 94.35%)d 1.93( 3.73%) 0.0000 -0.0071 0.1373 0.0192 -0.0057 -0.3633 0.0039 0.2544 -0.0165 -0.8640 0.0357 -0.1387 -0.0032 0.0080 0.1291 112. (0.00222) RY ( 2) C 9 s( 0.40%)p99.99( 91.27%)d21.10( 8.34%) 0.0000 -0.0020 0.0625 0.0063 -0.0016 -0.1309 -0.0216 -0.9226 -0.0038 -0.2093 -0.2842 -0.0348 -0.0225 -0.0188 0.0238 113. (0.00029) RY ( 3) C 9 s( 17.93%)p 4.45( 79.75%)d 0.13( 2.33%) 0.0000 -0.0160 0.4227 -0.0181 0.0297 -0.7754 -0.0018 0.0467 -0.0145 0.4393 -0.0041 -0.1292 0.0068 0.0150 0.0793 114. (0.00009) RY ( 4) C 9 s( 66.86%)p 0.11( 7.68%)d 0.38( 25.47%) 115. (0.00002) RY ( 5) C 9 s( 1.25%)p 5.18( 6.48%)d73.82( 92.27%) 116. (0.00001) RY ( 6) C 9 s( 8.15%)p 1.37( 11.20%)d 9.90( 80.65%) 117. (0.00000) RY ( 7) C 9 s( 4.75%)p 0.14( 0.65%)d19.91( 94.60%) 118. (0.00000) RY ( 8) C 9 s( 14.45%)p 0.43( 6.16%)d 5.49( 79.39%) 119. (0.00000) RY ( 9) C 9 s( 66.40%)p 0.02( 1.40%)d 0.48( 32.20%) 120. (0.00000) RY (10) C 9 s( 17.92%)p 0.08( 1.36%)d 4.50( 80.72%) 121. (0.00049) RY ( 1) H 10 s(100.00%) -0.0003 1.0000 122. (0.00069) RY ( 1) H 11 s(100.00%) -0.0006 1.0000 123. (0.00053) RY ( 1) H 12 s(100.00%) -0.0003 1.0000 124. (0.00151) RY ( 1) H 13 s(100.00%) -0.0044 1.0000 125. (0.00110) RY ( 1) H 14 s(100.00%) -0.0037 1.0000 126. (0.00072) RY ( 1) H 15 s(100.00%) -0.0014 1.0000 127. (0.00121) RY ( 1) H 16 s(100.00%) -0.0028 1.0000 128. (0.00070) RY ( 1) H 17 s(100.00%) -0.0016 1.0000 129. (0.00130) RY ( 1) H 18 s(100.00%) -0.0025 1.0000 130. (0.00081) RY ( 1) H 19 s(100.00%) -0.0014 1.0000 131. (0.00128) RY ( 1) H 20 s(100.00%) -0.0025 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 =============================================================================== 8. BD ( 1) C 1- C 2 72.7 301.3 -- -- -- 107.8 119.5 1.8 12. BD ( 1) C 2- C 3 106.1 237.1 106.2 238.5 1.3 73.7 55.5 1.6 13. BD ( 1) C 2- H 17 114.4 354.7 114.3 356.0 1.2 -- -- -- 15. BD ( 1) C 3- C 4 70.8 168.5 71.6 172.5 3.8 111.3 343.6 5.0 16. BD ( 1) C 3- H 15 64.6 296.4 65.3 295.2 1.3 -- -- -- 17. BD ( 1) C 3- H 16 175.4 300.2 175.0 289.6 1.0 -- -- -- 18. BD ( 1) C 4- C 5 117.0 134.1 122.5 145.3 11.2 66.6 305.0 8.9 20. BD ( 1) C 5- C 6 68.0 56.6 69.8 60.2 3.8 113.2 237.5 1.5 22. BD ( 1) C 5- H 13 170.5 28.4 173.2 19.1 3.0 -- -- -- 23. BD ( 1) C 6- H 7 4.3 177.0 5.0 202.6 2.2 -- -- -- 24. BD ( 1) C 6- H 8 110.6 127.7 108.7 122.7 5.0 -- -- -- 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 8. BD ( 1) C 1- C 2 31. BD*( 1) C 1- H 19 0.56 1.00 0.021 8. BD ( 1) C 1- C 2 34. BD*( 1) C 2- H 17 0.61 1.01 0.022 8. BD ( 1) C 1- C 2 37. BD*( 1) C 3- H 15 1.14 0.99 0.030 8. BD ( 1) C 1- C 2 45. BD*( 1) C 6- H 8 1.86 0.99 0.038 8. BD ( 1) C 1- C 2 69. RY ( 1) C 3 0.77 1.62 0.032 8. BD ( 1) C 1- C 2 99. RY ( 1) C 6 0.98 1.72 0.037 9. BD ( 1) C 1- C 6 28. LV ( 1) C 4 1.21 0.40 0.020 9. BD ( 1) C 1- C 6 34. BD*( 1) C 2- H 17 1.56 1.03 0.036 9. BD ( 1) C 1- C 6 42. BD*( 1) C 5- C 9 0.76 0.93 0.024 9. BD ( 1) C 1- C 6 45. BD*( 1) C 6- H 8 0.82 1.01 0.026 9. BD ( 1) C 1- C 6 59. RY ( 1) C 2 0.94 1.66 0.035 9. BD ( 1) C 1- C 6 89. RY ( 1) C 5 0.78 1.71 0.033 10. BD ( 1) C 1- H 19 33. BD*( 1) C 2- C 3 3.51 0.75 0.046 10. BD ( 1) C 1- H 19 41. BD*( 1) C 5- C 6 4.87 0.65 0.050 10. BD ( 1) C 1- H 19 60. RY ( 2) C 2 0.51 1.51 0.025 11. BD ( 1) C 1- H 20 35. BD*( 1) C 2- H 18 2.41 0.93 0.042 11. BD ( 1) C 1- H 20 44. BD*( 1) C 6- H 7 2.75 0.91 0.045 12. BD ( 1) C 2- C 3 28. LV ( 1) C 4 22.19 0.35 0.079 12. BD ( 1) C 2- C 3 31. BD*( 1) C 1- H 19 1.72 0.97 0.036 12. BD ( 1) C 2- C 3 37. BD*( 1) C 3- H 15 0.52 0.96 0.020 12. BD ( 1) C 2- C 3 49. RY ( 1) C 1 0.68 1.57 0.029 13. BD ( 1) C 2- H 17 28. LV ( 1) C 4 1.37 0.32 0.019 13. BD ( 1) C 2- H 17 30. BD*( 1) C 1- C 6 2.83 0.85 0.044 13. BD ( 1) C 2- H 17 36. BD*( 1) C 3- C 4 2.02 0.89 0.038 14. BD ( 1) C 2- H 18 32. BD*( 1) C 1- H 20 2.40 0.94 0.042 14. BD ( 1) C 2- H 18 38. BD*( 1) C 3- H 16 1.72 0.92 0.036 14. BD ( 1) C 2- H 18 49. RY ( 1) C 1 0.52 1.55 0.025 15. BD ( 1) C 3- C 4 28. LV ( 1) C 4 0.54 0.46 0.014 15. BD ( 1) C 3- C 4 34. BD*( 1) C 2- H 17 1.08 1.10 0.031 15. BD ( 1) C 3- C 4 37. BD*( 1) C 3- H 15 0.59 1.08 0.023 15. BD ( 1) C 3- C 4 39. BD*( 1) C 4- C 5 0.58 1.07 0.022 15. BD ( 1) C 3- C 4 42. BD*( 1) C 5- C 9 2.05 1.00 0.040 15. BD ( 1) C 3- C 4 59. RY ( 1) C 2 0.78 1.73 0.033 15. BD ( 1) C 3- C 4 89. RY ( 1) C 5 2.22 1.78 0.056 16. BD ( 1) C 3- H 15 28. LV ( 1) C 4 3.34 0.34 0.030 16. BD ( 1) C 3- H 15 29. BD*( 1) C 1- C 2 1.98 0.87 0.037 16. BD ( 1) C 3- H 15 39. BD*( 1) C 4- C 5 3.04 0.94 0.048 17. BD ( 1) C 3- H 16 28. LV ( 1) C 4 2.96 0.34 0.028 17. BD ( 1) C 3- H 16 35. BD*( 1) C 2- H 18 1.73 0.95 0.036 17. BD ( 1) C 3- H 16 40. BD*( 1) C 4- H 14 2.75 0.93 0.045 17. BD ( 1) C 3- H 16 80. RY ( 2) C 4 0.85 1.34 0.030 18. BD ( 1) C 4- C 5 28. LV ( 1) C 4 2.82 0.48 0.033 18. BD ( 1) C 4- C 5 36. BD*( 1) C 3- C 4 0.53 1.05 0.021 18. BD ( 1) C 4- C 5 37. BD*( 1) C 3- H 15 0.64 1.09 0.024 18. BD ( 1) C 4- C 5 42. BD*( 1) C 5- C 9 1.03 1.01 0.029 18. BD ( 1) C 4- C 5 43. BD*( 1) C 5- H 13 0.81 1.08 0.026 18. BD ( 1) C 4- C 5 45. BD*( 1) C 6- H 8 0.96 1.09 0.029 18. BD ( 1) C 4- C 5 48. BD*( 1) C 9- H 12 0.77 1.11 0.026 18. BD ( 1) C 4- C 5 69. RY ( 1) C 3 2.15 1.73 0.054 18. BD ( 1) C 4- C 5 99. RY ( 1) C 6 0.88 1.83 0.036 18. BD ( 1) C 4- C 5 111. RY ( 1) C 9 1.03 1.41 0.034 19. BD ( 1) C 4- H 14 38. BD*( 1) C 3- H 16 1.80 1.00 0.038 19. BD ( 1) C 4- H 14 43. BD*( 1) C 5- H 13 2.80 1.00 0.047 19. BD ( 1) C 4- H 14 69. RY ( 1) C 3 0.97 1.64 0.036 19. BD ( 1) C 4- H 14 89. RY ( 1) C 5 1.08 1.71 0.038 20. BD ( 1) C 5- C 6 28. LV ( 1) C 4 60.61 0.31 0.123 20. BD ( 1) C 5- C 6 31. BD*( 1) C 1- H 19 1.47 0.93 0.033 20. BD ( 1) C 5- C 6 39. BD*( 1) C 4- C 5 0.78 0.92 0.024 20. BD ( 1) C 5- C 6 41. BD*( 1) C 5- C 6 0.78 0.65 0.020 20. BD ( 1) C 5- C 6 46. BD*( 1) C 9- H 10 1.75 0.94 0.036 20. BD ( 1) C 5- C 6 49. RY ( 1) C 1 0.76 1.53 0.030 20. BD ( 1) C 5- C 6 81. RY ( 3) C 4 0.51 2.10 0.029 20. BD ( 1) C 5- C 6 83. RY ( 5) C 4 1.37 1.36 0.038 20. BD ( 1) C 5- C 6 112. RY ( 2) C 9 1.29 1.33 0.037 21. BD ( 1) C 5- C 9 30. BD*( 1) C 1- C 6 0.92 0.93 0.026 21. BD ( 1) C 5- C 9 36. BD*( 1) C 3- C 4 2.27 0.97 0.042 21. BD ( 1) C 5- C 9 39. BD*( 1) C 4- C 5 0.79 1.00 0.025 21. BD ( 1) C 5- C 9 43. BD*( 1) C 5- H 13 0.70 1.00 0.024 21. BD ( 1) C 5- C 9 79. RY ( 1) C 4 1.48 1.66 0.044 21. BD ( 1) C 5- C 9 100. RY ( 2) C 6 0.87 1.52 0.032 22. BD ( 1) C 5- H 13 28. LV ( 1) C 4 1.62 0.35 0.021 22. BD ( 1) C 5- H 13 40. BD*( 1) C 4- H 14 2.98 0.94 0.047 22. BD ( 1) C 5- H 13 44. BD*( 1) C 6- H 7 1.36 0.95 0.032 22. BD ( 1) C 5- H 13 47. BD*( 1) C 9- H 11 1.87 0.96 0.038 22. BD ( 1) C 5- H 13 79. RY ( 1) C 4 0.56 1.61 0.027 22. BD ( 1) C 5- H 13 111. RY ( 1) C 9 0.71 1.28 0.027 23. BD ( 1) C 6- H 7 28. LV ( 1) C 4 3.16 0.35 0.030 23. BD ( 1) C 6- H 7 32. BD*( 1) C 1- H 20 2.12 0.96 0.040 23. BD ( 1) C 6- H 7 43. BD*( 1) C 5- H 13 0.85 0.95 0.025 23. BD ( 1) C 6- H 7 49. RY ( 1) C 1 0.60 1.57 0.028 24. BD ( 1) C 6- H 8 28. LV ( 1) C 4 3.20 0.34 0.029 24. BD ( 1) C 6- H 8 29. BD*( 1) C 1- C 2 2.89 0.87 0.045 24. BD ( 1) C 6- H 8 39. BD*( 1) C 4- C 5 0.96 0.94 0.027 24. BD ( 1) C 6- H 8 50. RY ( 2) C 1 0.71 1.41 0.028 25. BD ( 1) C 9- H 10 41. BD*( 1) C 5- C 6 4.14 0.65 0.046 26. BD ( 1) C 9- H 11 43. BD*( 1) C 5- H 13 3.01 0.91 0.047 27. BD ( 1) C 9- H 12 39. BD*( 1) C 4- C 5 3.75 0.91 0.052 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H13) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.36452 2. CR ( 1) C 2 1.99999 -10.38047 3. CR ( 1) C 3 1.99999 -10.38828 4. CR ( 1) C 4 1.99999 -10.46781 5. CR ( 1) C 5 1.99999 -10.41119 6. CR ( 1) C 6 1.99999 -10.40614 7. CR ( 1) C 9 1.99999 -10.34955 8. BD ( 1) C 1- C 2 1.98286 -0.69739 45(v),37(v),99(v),69(v) 34(g),31(g) 9. BD ( 1) C 1- C 6 1.98790 -0.71655 34(v),28(r),59(v),45(g) 89(v),42(v) 10. BD ( 1) C 1- H 19 1.95160 -0.62939 41(v),33(v),60(v) 11. BD ( 1) C 1- H 20 1.98089 -0.63376 44(v),35(v) 12. BD ( 1) C 2- C 3 1.88461 -0.66792 28(v),31(v),49(v),37(g) 13. BD ( 1) C 2- H 17 1.97312 -0.63961 30(v),36(v),28(r) 14. BD ( 1) C 2- H 18 1.98521 -0.64470 32(v),38(v),49(v) 15. BD ( 1) C 3- C 4 1.98712 -0.78291 89(v),42(v),34(v),59(v) 37(g),39(g),28(g) 16. BD ( 1) C 3- H 15 1.96699 -0.65762 28(v),39(v),29(v) 17. BD ( 1) C 3- H 16 1.97116 -0.65812 28(v),40(v),35(v),80(v) 18. BD ( 1) C 4- C 5 1.98466 -0.80063 28(g),69(v),111(v),42(g) 45(v),99(v),43(g),48(v) 37(v),36(g) 19. BD ( 1) C 4- H 14 1.98258 -0.71557 43(v),38(v),89(v),69(v) 20. BD ( 1) C 5- C 6 1.73708 -0.63050 28(v),46(v),31(v),83(v) 112(v),39(g),41(g),49(v) 81(v) 21. BD ( 1) C 5- C 9 1.97731 -0.71379 36(v),79(v),30(v),100(v) 39(g),43(g) 22. BD ( 1) C 5- H 13 1.96462 -0.66848 40(v),47(v),28(v),44(v) 111(v),79(v) 23. BD ( 1) C 6- H 7 1.98582 -0.67064 28(r),32(v),43(v),49(v) 24. BD ( 1) C 6- H 8 1.94186 -0.65429 28(r),29(v),39(v),50(v) 25. BD ( 1) C 9- H 10 1.97811 -0.62585 41(v) 26. BD ( 1) C 9- H 11 1.98897 -0.63165 43(v) 27. BD ( 1) C 9- H 12 1.98661 -0.62742 39(v) ------ non-Lewis ---------------------------------- 28. LV ( 1) C 4 0.48686 -0.31846 29. BD*( 1) C 1- C 2 0.01123 0.21168 30. BD*( 1) C 1- C 6 0.01065 0.21131 31. BD*( 1) C 1- H 19 0.00880 0.29960 32. BD*( 1) C 1- H 20 0.01283 0.29434 33. BD*( 1) C 2- C 3 0.01659 0.12513 34. BD*( 1) C 2- H 17 0.00852 0.31622 35. BD*( 1) C 2- H 18 0.01153 0.29540 36. BD*( 1) C 3- C 4 0.01159 0.25393 37. BD*( 1) C 3- H 15 0.00782 0.29229 38. BD*( 1) C 3- H 16 0.01290 0.27988 39. BD*( 1) C 4- C 5 0.02080 0.28599 40. BD*( 1) C 4- H 14 0.01618 0.26917 41. BD*( 1) C 5- C 6 0.03575 0.02369 42. BD*( 1) C 5- C 9 0.00977 0.21340 43. BD*( 1) C 5- H 13 0.02043 0.28313 44. BD*( 1) C 6- H 7 0.01259 0.27995 45. BD*( 1) C 6- H 8 0.01132 0.29121 46. BD*( 1) C 9- H 10 0.00426 0.30777 47. BD*( 1) C 9- H 11 0.00503 0.29558 48. BD*( 1) C 9- H 12 0.00420 0.30566 49. RY ( 1) C 1 0.00368 0.90248 50. RY ( 2) C 1 0.00139 0.76033 51. RY ( 3) C 1 0.00099 0.63227 52. RY ( 4) C 1 0.00026 1.81088 53. RY ( 5) C 1 0.00019 1.73684 54. RY ( 6) C 1 0.00008 1.93262 55. RY ( 7) C 1 0.00002 1.89818 56. RY ( 8) C 1 0.00001 2.13615 57. RY ( 9) C 1 0.00000 1.76249 58. RY (10) C 1 0.00000 3.07953 59. RY ( 1) C 2 0.00331 0.94540 60. RY ( 2) C 2 0.00123 0.87803 61. RY ( 3) C 2 0.00065 0.64332 62. RY ( 4) C 2 0.00038 1.65395 63. RY ( 5) C 2 0.00019 1.75778 64. RY ( 6) C 2 0.00009 1.81254 65. RY ( 7) C 2 0.00002 1.53564 66. RY ( 8) C 2 0.00001 1.69642 67. RY ( 9) C 2 0.00000 1.98086 68. RY (10) C 2 0.00000 3.59262 69. RY ( 1) C 3 0.00556 0.92618 70. RY ( 2) C 3 0.00096 0.67925 71. RY ( 3) C 3 0.00047 1.30323 72. RY ( 4) C 3 0.00034 1.21636 73. RY ( 5) C 3 0.00019 1.79326 74. RY ( 6) C 3 0.00006 2.05407 75. RY ( 7) C 3 0.00002 1.67663 76. RY ( 8) C 3 0.00001 2.00054 77. RY ( 9) C 3 0.00000 1.80553 78. RY (10) C 3 0.00000 3.04681 79. RY ( 1) C 4 0.00365 0.94534 80. RY ( 2) C 4 0.00166 0.68677 81. RY ( 3) C 4 0.00082 1.46763 82. RY ( 4) C 4 0.00064 1.57117 83. RY ( 5) C 4 0.00051 0.72926 84. RY ( 6) C 4 0.00016 1.77733 85. RY ( 7) C 4 0.00010 1.80083 86. RY ( 8) C 4 0.00003 1.64389 87. RY ( 9) C 4 0.00001 1.98611 88. RY (10) C 4 0.00000 3.59307 89. RY ( 1) C 5 0.00540 0.99841 90. RY ( 2) C 5 0.00142 0.59469 91. RY ( 3) C 5 0.00092 1.28387 92. RY ( 4) C 5 0.00066 1.51411 93. RY ( 5) C 5 0.00038 1.97016 94. RY ( 6) C 5 0.00018 1.42596 95. RY ( 7) C 5 0.00014 1.94963 96. RY ( 8) C 5 0.00005 1.99393 97. RY ( 9) C 5 0.00002 1.77721 98. RY (10) C 5 0.00001 3.43965 99. RY ( 1) C 6 0.00287 1.02556 100. RY ( 2) C 6 0.00157 0.81039 101. RY ( 3) C 6 0.00090 1.15621 102. RY ( 4) C 6 0.00059 1.29483 103. RY ( 5) C 6 0.00028 1.65414 104. RY ( 6) C 6 0.00005 1.79524 105. RY ( 7) C 6 0.00003 1.67190 106. RY ( 8) C 6 0.00003 1.53567 107. RY ( 9) C 6 0.00001 1.80594 108. RY (10) C 6 0.00000 3.67602 109. RY ( 1) H 7 0.00132 0.48314 110. RY ( 1) H 8 0.00085 0.48114 111. RY ( 1) C 9 0.00294 0.60685 112. RY ( 2) C 9 0.00222 0.69914 113. RY ( 3) C 9 0.00029 0.56559 114. RY ( 4) C 9 0.00009 1.80750 115. RY ( 5) C 9 0.00002 1.70628 116. RY ( 6) C 9 0.00001 1.71679 117. RY ( 7) C 9 0.00000 1.82171 118. RY ( 8) C 9 0.00000 1.68913 119. RY ( 9) C 9 0.00000 3.28098 120. RY (10) C 9 0.00000 2.18505 121. RY ( 1) H 10 0.00049 0.50589 122. RY ( 1) H 11 0.00069 0.52183 123. RY ( 1) H 12 0.00053 0.52049 124. RY ( 1) H 13 0.00151 0.46595 125. RY ( 1) H 14 0.00110 0.40623 126. RY ( 1) H 15 0.00072 0.47210 127. RY ( 1) H 16 0.00121 0.49148 128. RY ( 1) H 17 0.00070 0.47938 129. RY ( 1) H 18 0.00130 0.48963 130. RY ( 1) H 19 0.00081 0.49985 131. RY ( 1) H 20 0.00128 0.51059 ------------------------------- Total Lewis 53.19906 ( 98.5168%) Valence non-Lewis 0.73965 ( 1.3697%) Rydberg non-Lewis 0.06128 ( 0.1135%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 6 initial TOPO matrices: NLS = 1; NBI = 5; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 6/6 0.07042876 6 6 0 79 0 1.329 1.006 2 34/74 0.06764309 31 79 -11 145 0 0.167 0.067 3 39/195 0.06542520 33 145 -22 45 0 0.147 0.041 QPNRT(39/195): D(0)=0.07824095; D(w)=0.06542520; dbmax=0.147; dbrms=0.041 Timing(sec): search=3.66; Gram matrix=0.55; minimize=0.04; other=0.20 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 4. C 0 0 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 5. C 0 0 0 1 0 0 0 0 1 0 0 0 1 0 0 0 0 6. C 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. C 0 0 0 0 1 0 0 0 0 1 1 1 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 13. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 0 1 1 2. C 1 0 0 3. C 0 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. H 0 0 0 8. H 0 0 0 9. C 0 0 0 10. H 0 0 0 11. H 0 0 0 12. H 0 0 0 13. H 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 17.35 2 8.77 ( C 4- C 6), C 5- C 6 3 8.52 C 4- C 5, ( C 4- C 6) 4 6.20 C 5- C 6, ( C 6- H 8) 5 5.37 C 1- C 6, ( C 1- H 19), C 4- C 5, ( C 4- C 6) 6 4.53 ( C 4- C 6), C 4- H 8, C 5- C 6, ( C 6- H 8) 7 2.95 C 3- C 4, ( C 3- H 15), ( C 4- C 6), C 5- C 6 8 2.86 ( C 1- C 2), ( C 4- C 6), C 5- C 6, C 4 9 2.33 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 6), C 5- C 6 10 2.31 C 2- C 4, ( C 2- H 17), ( C 4- C 6), C 5- C 6 11 2.25 C 3- C 4, ( C 3- H 16), ( C 4- C 6), C 5- C 6 12 2.08 ( C 2- C 3), C 3- C 4, ( C 4- C 6), C 5- C 6 13 1.99 ( C 2- H 17), ( C 4- C 6), C 4- H 17, C 5- C 6 14 1.99 ( C 3- C 4), C 4- C 5, ( C 4- C 6), C 5- C 6, ( C 5- C 9), C 9 15 1.97 ( C 2- C 3), C 3- C 4, C 4- C 5, ( C 4- C 6), ( C 4- H 14), C 5- C 6, ( C 5- H 13), H 13 16 1.93 ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- C 6), ( C 5- C 9), C 3 17 1.87 C 1- C 6, ( C 1- H 20), C 4- C 5, ( C 4- C 6), ( C 6- H 7), H 20 18 1.87 ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 15), ( C 4- C 5), ( C 4- C 6), C 5- C 6, C 5 19 1.87 C 1- C 2, ( C 1- H 20), ( C 2- C 3), ( C 2- H 18), C 3- C 4, ( C 4- C 6), C 5- C 6, H 18 20 1.77 ( C 1- H 19), ( C 4- C 6), C 5- C 6, C 4 21 1.69 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 3- C 4, ( C 4- C 6), C 5- C 6 22 1.68 C 4- C 5, ( C 4- C 6), C 5- C 6, ( C 5- H 13) 23 1.54 C 1- C 6, ( C 1- H 20), ( C 4- C 6), C 5- C 6, ( C 6- H 7), H 7 24 1.53 ( C 2- C 3), C 3- C 4, C 4- C 5, ( C 4- C 6), ( C 4- H 14), C 5- C 6, ( C 5- H 13), H 14 25 1.45 C 5- C 6, C 5- C 9, ( C 5- H 13), ( C 6- H 8), ( C 9- H 11), H 11 26 1.42 ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 6), C 5- C 6, C 5- C 9, ( C 9- H 12), C 4 27 1.39 C 5- C 6, C 5- C 9, ( C 5- H 13), ( C 6- H 8), ( C 9- H 11), H 13 28 1.36 C 3- C 4, ( C 3- H 16), C 4- C 5, ( C 4- C 6), ( C 4- H 14), H 16 29 1.35 C 3- C 4, ( C 3- H 16), C 4- C 5, ( C 4- C 6), ( C 4- H 14), H 14 30 1.09 C 1- C 2, ( C 1- C 6), ( C 2- H 17), C 4- C 5, ( C 4- C 6), C 6 31 0.89 C 1- C 2, ( C 1- H 20), ( C 2- C 3), ( C 2- H 18), C 3- C 4, ( C 4- C 6), C 5- C 6, H 20 32 0.82 ( C 1- C 2), C 1- C 6, C 4- C 5, ( C 4- C 6) 33 0.78 C 2- C 3, ( C 2- H 18), ( C 3- H 16), ( C 4- C 6), C 5- C 6, H 16 34 0.76 ( C 4- C 5), ( C 4- C 6), C 5- C 6, C 5- C 9, ( C 9- H 12), C 4 35 0.54 C 2- C 3, ( C 2- H 18), ( C 3- H 16), C 4- C 5, ( C 4- C 6), H 16 36 0.48 C 4- C 5, ( C 4- C 6), C 5- C 6, ( C 5- C 9) 37 0.25 C 2- C 3, ( C 2- H 18), ( C 3- H 16), ( C 4- C 6), C 5- C 6, H 18 38 0.19 C 5- C 6, C 5- C 6, ( C 5- H 13), ( C 6- H 7), ( C 6- H 8), H 7 others 0.01 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.0419 0.0000 0.0000 0.0000 1.0618 0.0000 0.0000 0.0000 c --- 1.0005 0.0000 0.0000 0.0000 0.9854 0.0000 0.0000 0.0000 i --- 0.0414 0.0000 0.0000 0.0000 0.0764 0.0000 0.0000 0.0000 2. C t 1.0419 0.0000 0.8593 0.0231 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0005 --- 0.8046 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0414 --- 0.0547 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.8593 0.0193 1.2152 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8046 --- 1.0335 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0547 --- 0.1817 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0231 1.2152 0.0681 1.2839 0.2659 0.0000 0.0453 0.0000 c 0.0000 0.0011 1.0335 --- 1.1481 0.1268 0.0000 0.0169 0.0000 i 0.0000 0.0220 0.1817 --- 0.1358 0.1391 0.0000 0.0284 0.0000 5. C t 0.0000 0.0000 0.0000 1.2839 0.0187 0.5996 0.0000 0.0000 1.0064 c 0.0000 0.0000 0.0000 1.1481 --- 0.5662 0.0000 0.0000 0.9124 i 0.0000 0.0000 0.0000 0.1358 --- 0.0335 0.0000 0.0000 0.0940 6. C t 1.0618 0.0000 0.0000 0.2659 0.5996 0.0109 0.9640 0.8623 0.0000 c 0.9854 0.0000 0.0000 0.1268 0.5662 --- 0.6999 0.6022 0.0000 i 0.0764 0.0000 0.0000 0.1391 0.0335 --- 0.2642 0.2601 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9640 0.0173 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6999 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2642 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0453 0.0000 0.8623 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0169 0.0000 0.6022 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0284 0.0000 0.2601 0.0000 --- 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 1.0064 0.0000 0.0000 0.0000 0.0199 c 0.0000 0.0000 0.0000 0.0000 0.9124 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0940 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 1.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7257 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2743 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9715 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7237 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2478 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9782 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7158 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2624 13. H t 0.0000 0.0000 0.0000 0.0000 0.9179 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6426 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2752 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9379 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6778 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2601 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.9346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9461 0.0000 0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6715 0.0000 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2745 0.0000 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.9567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2504 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 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 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9461 0.9567 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6715 0.7032 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2745 0.2535 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9517 0.9346 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6661 0.6672 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2856 0.2674 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.9379 0.0000 0.0000 0.0199 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6778 0.0000 0.0000 0.0024 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2601 0.0000 0.0000 0.0175 0.0000 5. C t 0.0000 0.0000 0.0000 0.9179 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6426 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2752 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 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 7. 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 8. 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 9. C t 1.0000 0.9715 0.9782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7257 0.7237 0.7158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2743 0.2478 0.2624 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 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 0.0145 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 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 0.0336 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 0.0289 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. 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0268 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 17. 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 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 --- 19. 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 20. 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 ---- ------ ------ 1. C t 0.9117 0.9384 c 0.6452 0.6880 i 0.2664 0.2504 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0000 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0276 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9537 3.3191 0.6346 7.9074 2. C 3.8271 3.1809 0.6462 7.6541 3. C 3.9609 3.1714 0.7895 7.9603 4. C 3.7912 3.0067 0.7845 7.7185 5. C 3.8077 3.2693 0.5385 7.6530 6. C 3.7537 2.9805 0.7732 7.5293 7. H 0.9640 0.6999 0.2642 1.9625 8. H 0.9076 0.6191 0.2885 1.8152 9. C 3.9561 3.0776 0.8785 7.9519 10. H 1.0000 0.7257 0.2743 2.0000 11. H 0.9715 0.7237 0.2478 1.9721 12. H 0.9782 0.7158 0.2624 1.9564 13. H 0.9179 0.6426 0.2752 1.9029 14. H 0.9379 0.6778 0.2601 1.9335 15. H 0.9517 0.6661 0.2856 1.9034 16. H 0.9346 0.6672 0.2674 1.9227 17. H 0.9660 0.6740 0.2920 1.9319 18. H 0.9567 0.7032 0.2535 1.9560 19. H 0.9117 0.6452 0.2664 1.8233 20. H 0.9384 0.6880 0.2504 1.9319 $NRTSTR STR ! Wgt=17.35%; rhoNL=1.42174; D(0)=0.10421 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 6 S 4 14 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=8.77%; rhoNL=0.80094; D(0)=0.07824 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=8.52%; rhoNL=1.29092; D(0)=0.09931 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 14 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=6.20%; rhoNL=1.41078; D(0)=0.10381 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 6 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=5.37%; rhoNL=1.92308; D(0)=0.12119 BOND S 1 2 D 1 6 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 14 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=4.53%; rhoNL=1.98909; D(0)=0.12325 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 8 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.95%; rhoNL=1.45948; D(0)=0.10559 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.86%; rhoNL=2.29507; D(0)=0.13239 LONE 4 1 END BOND S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.33%; rhoNL=2.51684; D(0)=0.13864 BOND D 1 2 S 1 19 S 1 20 S 2 17 S 2 18 D 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.31%; rhoNL=1.48282; D(0)=0.10643 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 4 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.25%; rhoNL=1.47637; D(0)=0.10620 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 15 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.08%; rhoNL=1.51952; D(0)=0.10774 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 17 S 2 18 D 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.99%; rhoNL=2.05191; D(0)=0.12518 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 4 17 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.99%; rhoNL=2.70970; D(0)=0.14385 LONE 9 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 15 S 3 16 D 4 5 S 4 14 S 5 6 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.97%; rhoNL=3.36836; D(0)=0.16038 LONE 13 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 17 S 2 18 D 3 4 S 3 15 S 3 16 D 4 5 S 5 6 S 5 9 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.93%; rhoNL=3.14887; D(0)=0.15506 LONE 3 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 15 S 3 16 T 4 5 S 4 14 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.87%; rhoNL=3.15836; D(0)=0.15530 LONE 20 1 END BOND S 1 2 D 1 6 S 1 19 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 14 S 5 9 S 5 13 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.87%; rhoNL=3.15327; D(0)=0.15517 LONE 5 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 17 S 2 18 T 3 4 S 3 16 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.87%; rhoNL=3.38887; D(0)=0.16086 LONE 18 1 END BOND D 1 2 S 1 6 S 1 19 S 2 17 D 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.77%; rhoNL=2.26534; D(0)=0.13153 LONE 4 1 END BOND S 1 2 S 1 6 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.69%; rhoNL=2.16487; D(0)=0.12858 BOND D 1 2 S 1 6 S 1 20 S 2 17 S 2 18 D 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.68%; rhoNL=1.45315; D(0)=0.10536 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 14 S 5 6 S 5 9 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.54%; rhoNL=2.67681; D(0)=0.14297 LONE 7 1 END BOND S 1 2 D 1 6 S 1 19 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.53%; rhoNL=3.34261; D(0)=0.15976 LONE 14 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 17 S 2 18 D 3 4 S 3 15 S 3 16 D 4 5 S 5 6 S 5 9 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.45%; rhoNL=3.25618; D(0)=0.15768 LONE 11 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 6 S 4 14 S 5 6 D 5 9 S 6 7 S 9 10 S 9 12 END END STR ! Wgt=1.42%; rhoNL=3.33541; D(0)=0.15959 LONE 4 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 17 S 2 18 D 3 4 S 3 15 S 3 16 S 4 14 S 5 6 D 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 END END STR ! Wgt=1.39%; rhoNL=3.29916; D(0)=0.15872 LONE 13 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 6 S 4 14 S 5 6 D 5 9 S 6 7 S 9 10 S 9 12 END END STR ! Wgt=1.36%; rhoNL=3.15617; D(0)=0.15524 LONE 16 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 15 D 4 5 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.35%; rhoNL=3.14130; D(0)=0.15488 LONE 14 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 15 D 4 5 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.09%; rhoNL=2.92719; D(0)=0.14951 LONE 6 1 END BOND D 1 2 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 14 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END $END NBO analysis completed in 5.13 CPU seconds (5 wall seconds) Maximum scratch memory used by NBO was 54063823 words (412.47 MB) Maximum scratch memory used by G16NBO was 35057 words (0.27 MB) Opening RunExU unformatted file "/scratch/webmo-13362/509377/Gau-5517.EUF" Read unf file /scratch/webmo-13362/509377/Gau-5517.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C7H13(+1) 1-methylcyclohexene tertiary cation NAtoms= 20 NBasis= 131 NBsUse= 131 ICharg= 1 Multip= 1 NE= 54 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= 20 LenBuf= 4000 NRI=1 N= 20 Recovered energy= -274.283126855 dipole= 0.019373818404 -0.291122238654 0.139405990499 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C7H13(1+)\BESSELMAN\24-Jul-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C7H13(+1) 1-methylcyclohexene tertiary cation\\1,1\C\C,1,1.5266948 22\C,2,1.599239023,1,108.5006215\C,3,1.45834141,2,103.8532717,1,-50.12 64681,0\C,4,1.420343913,3,123.0318381,2,75.90686066,0\C,1,1.519526124, 2,110.7463821,3,52.59714007,0\H,6,1.09431286,1,112.8738015,2,62.785964 36,0\H,6,1.095346087,1,114.2838756,2,-173.5977276,0\C,5,1.522987015,6, 110.6219628,1,-175.3767213,0\H,9,1.094355873,5,109.8152638,6,178.78040 13,0\H,9,1.09486306,5,111.8822333,6,-60.84132475,0\H,9,1.09330493,5,11 0.4400484,6,60.06447863,0\H,5,1.092936008,6,103.595018,1,-52.68181097, 0\H,4,1.093282229,5,117.3347001,6,90.2688859,0\H,3,1.092806938,4,112.5 419915,5,-166.4343413,0\H,3,1.093784896,4,112.1977667,5,-40.62333904,0 \H,2,1.093401328,1,113.2808128,6,171.0693188,0\H,2,1.09479426,1,111.16 51367,6,-67.34496123,0\H,1,1.098118257,2,109.6160955,3,172.0357433,0\H ,1,1.096015261,2,110.8816986,3,-70.3121573,0\\Version=ES64L-G16RevC.01 \State=1-A\HF=-274.2831269\RMSD=5.472e-09\Dipole=0.099699,-0.1063603,0 .2886332\Quadrupole=0.4321061,-1.6724743,1.2403681,-2.341925,-1.015161 1,1.386109\PG=C01 [X(C7H13)]\\@ The archive entry for this job was punched. The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 1 minutes 27.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 32.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 07:44:03 2020.