Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610669/Gau-19433.inp" -scrdir="/scratch/webmo-5066/610669/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19434. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; ----- C8H12 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 H 5 B11 6 A10 1 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 3 A13 4 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 1 A16 2 D15 0 H 16 B18 1 A17 2 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.51478 B2 1.34324 B3 1.46522 B4 1.34324 B5 1.55347 B6 1.54404 B7 1.09608 B8 1.09545 B9 1.09739 B10 1.09958 B11 1.08857 B12 1.08783 B13 1.08783 B14 1.08857 B15 1.54404 B16 1.09739 B17 1.09608 B18 1.09545 B19 1.09958 A1 121.30108 A2 120.69164 A3 120.69164 A4 111.84826 A5 111.97431 A6 111.12563 A7 110.65971 A8 110.78136 A9 107.42536 A10 117.88712 A11 120.73417 A12 120.73417 A13 120.63799 A14 109.35423 A15 110.78136 A16 111.12563 A17 110.65971 A18 108.73111 D1 -3.25249 D2 -11.27861 D3 29.00004 D4 83.49462 D5 179.60455 D6 -60.57471 D7 59.55618 D8 -158.89348 D9 -155.76262 D10 176.02156 D11 176.02156 D12 -178.35963 D13 -95.62001 D14 -175.89731 D15 -55.84894 D16 63.9718 D17 147.46606 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 1.514778 3 6 0 1.147731 0.000000 2.212640 4 6 0 2.440306 -0.071487 1.526329 5 6 0 2.506054 -0.363290 0.216815 6 6 0 1.261106 -0.699044 -0.578124 7 6 0 1.093223 -2.232574 -0.642566 8 1 0 1.987450 -2.710735 -1.058633 9 1 0 0.926037 -2.645470 0.358227 10 1 0 0.238359 -2.504450 -1.274662 11 1 0 1.393006 -0.340209 -1.609103 12 1 0 3.468137 -0.442299 -0.286311 13 1 0 3.345830 0.105265 2.102670 14 1 0 1.138139 0.064874 3.298496 15 1 0 -0.958832 0.079886 2.023936 16 6 0 -0.142663 1.449779 -0.511706 17 1 0 -0.218476 1.470657 -1.606270 18 1 0 -1.039835 1.927146 -0.101102 19 1 0 0.723651 2.051224 -0.215424 20 1 0 -0.877928 -0.560033 -0.353105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514778 0.000000 3 C 2.492602 1.343242 0.000000 4 C 2.879215 2.441380 1.465224 0.000000 5 C 2.541514 2.845522 2.441380 1.343242 0.000000 6 C 1.553473 2.541514 2.879215 2.492601 1.514778 7 C 2.567570 3.291453 3.624853 3.345002 2.495766 8 H 3.524024 4.233260 4.330640 3.721926 2.721436 9 H 2.825665 3.032106 3.238288 3.206690 2.779351 10 H 2.820256 3.756336 4.388679 4.314328 3.457095 11 H 2.155324 3.437273 3.844687 3.316622 2.138547 12 H 3.507930 3.932877 3.438701 2.116507 1.088569 13 H 3.953084 3.398716 2.203363 1.087834 2.116888 14 H 3.489934 2.116888 1.087834 2.203363 3.398716 15 H 2.240995 1.088569 2.116507 3.438701 3.932877 16 C 1.544038 2.495766 3.345002 3.624853 3.291453 17 H 2.188759 3.457095 4.314328 4.388679 3.756336 18 H 2.192115 2.721436 3.721926 4.330640 4.233260 19 H 2.185772 2.779351 3.206690 3.238288 3.032106 20 H 1.099581 2.138547 3.316622 3.844687 3.437273 6 7 8 9 10 6 C 0.000000 7 C 1.544038 0.000000 8 H 2.192115 1.096080 0.000000 9 H 2.185772 1.095454 1.771538 0.000000 10 H 2.188759 1.097385 1.774414 1.777390 0.000000 11 H 1.099581 2.145952 2.505150 3.066378 2.475682 12 H 2.240995 2.995366 2.816863 3.425151 3.957369 13 H 3.489934 4.251594 4.446221 4.057711 5.279522 14 H 3.953084 4.562045 5.235447 4.004514 5.322105 15 H 3.507930 4.082724 5.096114 3.708758 4.358074 16 C 2.567570 3.886420 4.705995 4.320876 4.045145 17 H 2.820256 4.045145 4.759208 4.702304 4.014989 18 H 3.524024 4.705995 5.620610 4.998445 4.759208 19 H 2.825665 4.320876 4.998445 4.735924 4.702304 20 H 2.155324 2.601272 3.651531 2.847689 2.424071 11 12 13 14 15 11 H 0.000000 12 H 2.463000 0.000000 13 H 4.217727 2.453979 0.000000 14 H 4.930880 4.305456 2.511082 0.000000 15 H 4.348172 5.020754 4.305456 2.453979 0.000000 16 C 2.601272 4.082724 4.562045 4.251594 2.995366 17 H 2.424071 4.358074 5.322105 5.279522 3.957369 18 H 3.651531 5.096114 5.235447 4.446221 2.816863 19 H 2.847689 3.708758 4.004514 4.057711 3.425151 20 H 2.604419 4.348172 4.930880 4.217727 2.463000 16 17 18 19 20 16 C 0.000000 17 H 1.097385 0.000000 18 H 1.096080 1.774414 0.000000 19 H 1.095454 1.777390 1.771538 0.000000 20 H 2.145952 2.475682 2.505150 3.066378 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717497 -0.297519 -0.783587 2 6 0 1.420890 -0.072938 0.539045 3 6 0 0.732313 0.020932 1.688544 4 6 0 -0.732313 -0.020932 1.688544 5 6 0 -1.420890 0.072938 0.539045 6 6 0 -0.717497 0.297519 -0.783587 7 6 0 -0.717497 1.805897 -1.113511 8 1 0 -1.736521 2.209595 -1.116639 9 1 0 -0.137093 2.363990 -0.370757 10 1 0 -0.277730 1.988190 -2.102262 11 1 0 -1.284953 -0.211293 -1.576166 12 1 0 -2.509444 0.068435 0.542499 13 1 0 -1.249998 -0.117846 2.640381 14 1 0 1.249998 0.117846 2.640381 15 1 0 2.509444 -0.068435 0.542499 16 6 0 0.717497 -1.805897 -1.113511 17 1 0 0.277730 -1.988190 -2.102262 18 1 0 1.736521 -2.209595 -1.116639 19 1 0 0.137093 -2.363990 -0.370757 20 1 0 1.284953 0.211293 -1.576166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3576236 2.2845996 1.6352118 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 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 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.7807585567 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.23D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=81780479. 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) = -312.047539061 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18841 -10.18821 -10.17957 -10.17943 -10.17875 Alpha occ. eigenvalues -- -10.17856 -10.17115 -10.17115 -0.83943 -0.75900 Alpha occ. eigenvalues -- -0.75101 -0.69608 -0.63808 -0.58575 -0.57857 Alpha occ. eigenvalues -- -0.50250 -0.46546 -0.44146 -0.43660 -0.41725 Alpha occ. eigenvalues -- -0.40366 -0.39513 -0.37514 -0.36763 -0.34468 Alpha occ. eigenvalues -- -0.33455 -0.31505 -0.30100 -0.29900 -0.20622 Alpha virt. eigenvalues -- -0.01730 0.08339 0.10029 0.12480 0.12741 Alpha virt. eigenvalues -- 0.13698 0.16038 0.16734 0.17366 0.18102 Alpha virt. eigenvalues -- 0.18201 0.18392 0.19413 0.21589 0.22937 Alpha virt. eigenvalues -- 0.25326 0.26879 0.26936 0.27326 0.34340 Alpha virt. eigenvalues -- 0.44200 0.49319 0.49666 0.50446 0.51795 Alpha virt. eigenvalues -- 0.52729 0.54872 0.58081 0.58812 0.60727 Alpha virt. eigenvalues -- 0.62356 0.63201 0.64028 0.66232 0.68002 Alpha virt. eigenvalues -- 0.68234 0.69961 0.75039 0.76630 0.81390 Alpha virt. eigenvalues -- 0.81882 0.83522 0.84882 0.87421 0.87463 Alpha virt. eigenvalues -- 0.88417 0.89550 0.90151 0.91536 0.93641 Alpha virt. eigenvalues -- 0.94245 0.95951 0.96632 0.97968 0.98819 Alpha virt. eigenvalues -- 1.00435 1.03119 1.09662 1.16093 1.16931 Alpha virt. eigenvalues -- 1.21015 1.34869 1.36222 1.41217 1.44390 Alpha virt. eigenvalues -- 1.49536 1.51085 1.52810 1.57879 1.70383 Alpha virt. eigenvalues -- 1.71575 1.75347 1.76773 1.80873 1.84343 Alpha virt. eigenvalues -- 1.87439 1.87745 1.90121 1.94262 1.95408 Alpha virt. eigenvalues -- 1.98011 2.01179 2.02237 2.08351 2.13239 Alpha virt. eigenvalues -- 2.16877 2.17361 2.21254 2.24182 2.26376 Alpha virt. eigenvalues -- 2.27111 2.33114 2.38263 2.40230 2.40641 Alpha virt. eigenvalues -- 2.52182 2.52617 2.58307 2.63047 2.65283 Alpha virt. eigenvalues -- 2.69263 2.73092 2.75979 2.79049 2.96687 Alpha virt. eigenvalues -- 3.18522 4.11150 4.16554 4.20358 4.28919 Alpha virt. eigenvalues -- 4.34962 4.49418 4.50452 4.66915 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18841 -10.18821 -10.17957 -10.17943 -10.17875 1 1 C 1S 0.70217 0.70233 -0.00639 -0.00814 -0.00656 2 2S 0.03560 0.03599 -0.00046 -0.00017 -0.00031 3 2PX -0.00009 0.00001 0.00007 -0.00008 0.00005 4 2PY -0.00005 -0.00007 0.00002 -0.00009 -0.00003 5 2PZ 0.00015 0.00008 -0.00013 -0.00002 -0.00002 6 3S -0.01345 -0.02115 0.00128 0.00005 0.00131 7 3PX -0.00084 0.00223 -0.00012 0.00034 -0.00003 8 3PY 0.00165 -0.00066 0.00020 0.00099 0.00069 9 3PZ -0.00140 -0.00127 0.00107 0.00025 0.00099 10 4XX -0.00634 -0.00587 -0.00005 0.00004 -0.00004 11 4YY -0.00619 -0.00600 -0.00007 0.00005 -0.00001 12 4ZZ -0.00616 -0.00599 -0.00007 -0.00001 -0.00008 13 4XY 0.00009 0.00000 -0.00001 0.00003 -0.00003 14 4XZ -0.00008 -0.00003 -0.00010 -0.00011 -0.00014 15 4YZ -0.00004 -0.00007 -0.00002 -0.00004 -0.00004 16 2 C 1S 0.00898 0.00957 0.48202 0.57236 0.51034 17 2S 0.00012 0.00044 0.02380 0.02846 0.02585 18 2PX 0.00017 -0.00005 0.00003 -0.00008 -0.00022 19 2PY -0.00004 -0.00000 -0.00005 -0.00010 -0.00007 20 2PZ 0.00009 0.00001 -0.00019 -0.00019 0.00011 21 3S 0.00387 0.00432 -0.00552 -0.00656 -0.01070 22 3PX -0.00208 -0.00172 0.00062 0.00045 0.00226 23 3PY -0.00039 -0.00030 0.00026 0.00016 0.00020 24 3PZ -0.00202 -0.00190 0.00067 0.00012 -0.00097 25 4XX -0.00013 -0.00012 -0.00452 -0.00536 -0.00463 26 4YY -0.00028 -0.00012 -0.00466 -0.00546 -0.00477 27 4ZZ -0.00035 -0.00028 -0.00451 -0.00539 -0.00452 28 4XY -0.00005 0.00007 -0.00001 0.00001 -0.00002 29 4XZ -0.00008 -0.00012 -0.00009 -0.00006 -0.00009 30 4YZ 0.00001 -0.00004 0.00001 0.00003 0.00004 31 3 C 1S 0.00008 0.00056 0.51002 0.40622 -0.48222 32 2S -0.00017 0.00011 0.02494 0.02008 -0.02429 33 2PX 0.00000 -0.00005 0.00003 -0.00032 -0.00007 34 2PY -0.00001 0.00006 0.00002 0.00002 0.00002 35 2PZ 0.00017 0.00000 0.00012 0.00013 0.00023 36 3S 0.00011 -0.00201 -0.00285 -0.00444 0.00816 37 3PX 0.00037 0.00148 -0.00024 0.00170 0.00071 38 3PY 0.00007 -0.00005 -0.00015 -0.00011 -0.00035 39 3PZ -0.00004 0.00078 -0.00063 -0.00058 -0.00214 40 4XX 0.00002 0.00002 -0.00514 -0.00377 0.00462 41 4YY -0.00013 0.00004 -0.00508 -0.00393 0.00462 42 4ZZ -0.00004 0.00005 -0.00492 -0.00385 0.00443 43 4XY -0.00000 0.00003 -0.00001 0.00001 0.00001 44 4XZ -0.00004 0.00001 0.00004 -0.00005 0.00009 45 4YZ 0.00002 0.00004 0.00003 0.00004 -0.00003 46 4 C 1S 0.00008 -0.00056 0.51002 -0.40622 -0.48222 47 2S -0.00017 -0.00011 0.02494 -0.02008 -0.02429 48 2PX -0.00000 -0.00005 -0.00003 -0.00032 0.00007 49 2PY 0.00001 0.00006 -0.00002 0.00002 -0.00002 50 2PZ 0.00017 -0.00000 0.00012 -0.00013 0.00023 51 3S 0.00011 0.00201 -0.00285 0.00444 0.00816 52 3PX -0.00037 0.00148 0.00024 0.00170 -0.00071 53 3PY -0.00007 -0.00005 0.00015 -0.00011 0.00035 54 3PZ -0.00004 -0.00078 -0.00063 0.00058 -0.00214 55 4XX 0.00002 -0.00002 -0.00514 0.00377 0.00462 56 4YY -0.00013 -0.00004 -0.00508 0.00393 0.00462 57 4ZZ -0.00004 -0.00005 -0.00492 0.00385 0.00443 58 4XY -0.00000 -0.00003 -0.00001 -0.00001 0.00001 59 4XZ 0.00004 0.00001 -0.00004 -0.00005 -0.00009 60 4YZ -0.00002 0.00004 -0.00003 0.00004 0.00003 61 5 C 1S 0.00898 -0.00957 0.48202 -0.57236 0.51034 62 2S 0.00012 -0.00044 0.02380 -0.02846 0.02585 63 2PX -0.00017 -0.00005 -0.00003 -0.00008 0.00022 64 2PY 0.00004 -0.00000 0.00005 -0.00010 0.00007 65 2PZ 0.00009 -0.00001 -0.00019 0.00019 0.00011 66 3S 0.00387 -0.00432 -0.00552 0.00656 -0.01070 67 3PX 0.00208 -0.00172 -0.00062 0.00045 -0.00226 68 3PY 0.00039 -0.00030 -0.00026 0.00016 -0.00020 69 3PZ -0.00202 0.00190 0.00067 -0.00012 -0.00097 70 4XX -0.00013 0.00012 -0.00452 0.00536 -0.00463 71 4YY -0.00028 0.00012 -0.00466 0.00546 -0.00477 72 4ZZ -0.00035 0.00028 -0.00451 0.00539 -0.00452 73 4XY -0.00005 -0.00007 -0.00001 -0.00001 -0.00002 74 4XZ 0.00008 -0.00012 0.00009 -0.00006 0.00009 75 4YZ -0.00001 -0.00004 -0.00001 0.00003 -0.00004 76 6 C 1S 0.70217 -0.70233 -0.00639 0.00814 -0.00656 77 2S 0.03560 -0.03599 -0.00046 0.00017 -0.00031 78 2PX 0.00009 0.00001 -0.00007 -0.00008 -0.00005 79 2PY 0.00005 -0.00007 -0.00002 -0.00009 0.00003 80 2PZ 0.00015 -0.00008 -0.00013 0.00002 -0.00002 81 3S -0.01345 0.02115 0.00128 -0.00005 0.00131 82 3PX 0.00084 0.00223 0.00012 0.00034 0.00003 83 3PY -0.00165 -0.00066 -0.00020 0.00099 -0.00069 84 3PZ -0.00140 0.00127 0.00107 -0.00025 0.00099 85 4XX -0.00634 0.00587 -0.00005 -0.00004 -0.00004 86 4YY -0.00619 0.00600 -0.00007 -0.00005 -0.00001 87 4ZZ -0.00616 0.00599 -0.00007 0.00001 -0.00008 88 4XY 0.00009 -0.00000 -0.00001 -0.00003 -0.00003 89 4XZ 0.00008 -0.00003 0.00010 -0.00011 0.00014 90 4YZ 0.00004 -0.00007 0.00002 -0.00004 0.00004 91 7 C 1S 0.00379 -0.00422 -0.00035 0.00059 -0.00049 92 2S -0.00018 -0.00018 -0.00013 0.00041 -0.00027 93 2PX -0.00005 -0.00007 0.00004 -0.00006 0.00002 94 2PY 0.00005 0.00010 0.00009 0.00002 0.00003 95 2PZ 0.00005 -0.00001 -0.00012 0.00012 -0.00009 96 3S 0.00465 -0.00330 0.00006 -0.00205 0.00112 97 3PX 0.00038 0.00010 -0.00047 0.00016 -0.00037 98 3PY -0.00177 0.00147 -0.00049 0.00055 -0.00041 99 3PZ 0.00044 -0.00059 0.00042 -0.00100 0.00063 100 4XX -0.00013 0.00008 -0.00005 0.00010 -0.00010 101 4YY -0.00039 0.00025 0.00003 0.00004 -0.00004 102 4ZZ -0.00018 -0.00000 -0.00005 0.00010 -0.00005 103 4XY -0.00004 0.00001 0.00004 0.00000 0.00004 104 4XZ 0.00004 -0.00004 -0.00000 -0.00001 -0.00001 105 4YZ -0.00000 -0.00004 -0.00001 0.00007 -0.00004 106 8 H 1S -0.00015 0.00009 -0.00006 0.00015 -0.00011 107 2S 0.00012 0.00032 -0.00011 0.00019 -0.00019 108 9 H 1S -0.00016 0.00012 -0.00020 0.00009 -0.00009 109 2S -0.00033 -0.00002 0.00054 0.00059 -0.00013 110 10 H 1S -0.00016 0.00011 0.00007 0.00003 0.00002 111 2S -0.00045 -0.00026 0.00037 -0.00040 0.00031 112 11 H 1S -0.00003 -0.00024 0.00001 0.00007 -0.00003 113 2S 0.00156 -0.00231 0.00035 0.00010 0.00010 114 12 H 1S -0.00004 0.00005 -0.00022 0.00023 -0.00020 115 2S 0.00070 -0.00019 0.00087 -0.00103 0.00063 116 13 H 1S -0.00004 0.00007 -0.00024 0.00015 0.00021 117 2S 0.00013 0.00027 0.00116 -0.00068 -0.00056 118 14 H 1S -0.00004 -0.00007 -0.00024 -0.00015 0.00021 119 2S 0.00013 -0.00027 0.00116 0.00068 -0.00056 120 15 H 1S -0.00004 -0.00005 -0.00022 -0.00023 -0.00020 121 2S 0.00070 0.00019 0.00087 0.00103 0.00063 122 16 C 1S 0.00379 0.00422 -0.00035 -0.00059 -0.00049 123 2S -0.00018 0.00018 -0.00013 -0.00041 -0.00027 124 2PX 0.00005 -0.00007 -0.00004 -0.00006 -0.00002 125 2PY -0.00005 0.00010 -0.00009 0.00002 -0.00003 126 2PZ 0.00005 0.00001 -0.00012 -0.00012 -0.00009 127 3S 0.00465 0.00330 0.00006 0.00205 0.00112 128 3PX -0.00038 0.00010 0.00047 0.00016 0.00037 129 3PY 0.00177 0.00147 0.00049 0.00055 0.00041 130 3PZ 0.00044 0.00059 0.00042 0.00100 0.00063 131 4XX -0.00013 -0.00008 -0.00005 -0.00010 -0.00010 132 4YY -0.00039 -0.00025 0.00003 -0.00004 -0.00004 133 4ZZ -0.00018 0.00000 -0.00005 -0.00010 -0.00005 134 4XY -0.00004 -0.00001 0.00004 -0.00000 0.00004 135 4XZ -0.00004 -0.00004 0.00000 -0.00001 0.00001 136 4YZ 0.00000 -0.00004 0.00001 0.00007 0.00004 137 17 H 1S -0.00016 -0.00011 0.00007 -0.00003 0.00002 138 2S -0.00045 0.00026 0.00037 0.00040 0.00031 139 18 H 1S -0.00015 -0.00009 -0.00006 -0.00015 -0.00011 140 2S 0.00012 -0.00032 -0.00011 -0.00019 -0.00019 141 19 H 1S -0.00016 -0.00012 -0.00020 -0.00009 -0.00009 142 2S -0.00033 0.00002 0.00054 -0.00059 -0.00013 143 20 H 1S -0.00003 0.00024 0.00001 -0.00007 -0.00003 144 2S 0.00156 0.00231 0.00035 -0.00010 0.00010 6 7 8 9 10 O O O O O Eigenvalues -- -10.17856 -10.17115 -10.17115 -0.83943 -0.75900 1 1 C 1S 0.00518 0.00428 -0.00402 -0.09685 0.07864 2 2S 0.00034 -0.00001 -0.00041 0.17963 -0.15297 3 2PX 0.00002 0.00002 0.00001 -0.01879 0.02671 4 2PY 0.00006 -0.00022 -0.00004 0.00677 0.01199 5 2PZ -0.00004 0.00002 -0.00003 0.02829 0.03900 6 3S -0.00363 -0.00028 0.00270 0.14146 -0.11959 7 3PX 0.00065 -0.00052 0.00026 -0.00607 0.00295 8 3PY -0.00147 0.00287 -0.00053 -0.00444 -0.00101 9 3PZ -0.00149 0.00189 -0.00036 0.00863 0.01344 10 4XX 0.00002 0.00004 -0.00009 0.00024 -0.00120 11 4YY 0.00004 0.00010 -0.00028 -0.00278 -0.00275 12 4ZZ 0.00010 0.00003 -0.00012 0.00025 0.00591 13 4XY 0.00003 -0.00004 -0.00001 -0.00165 0.00181 14 4XZ 0.00006 0.00001 -0.00002 0.00045 0.00195 15 4YZ -0.00000 0.00006 -0.00009 0.00066 0.00113 16 2 C 1S -0.40646 -0.00052 0.00044 -0.08511 -0.03882 17 2S -0.02077 0.00048 -0.00020 0.16148 0.07498 18 2PX 0.00021 -0.00005 0.00006 -0.04971 -0.02226 19 2PY 0.00004 -0.00007 0.00004 -0.00334 0.01133 20 2PZ -0.00006 -0.00005 0.00004 0.00159 0.09366 21 3S 0.01305 -0.00409 0.00105 0.10093 0.05616 22 3PX -0.00402 0.00206 -0.00051 -0.00043 -0.00394 23 3PY 0.00003 0.00010 -0.00034 -0.00055 0.00167 24 3PZ 0.00122 0.00036 0.00037 -0.00355 0.01557 25 4XX 0.00357 0.00014 -0.00012 0.00184 0.00082 26 4YY 0.00374 0.00016 -0.00005 -0.00886 -0.00454 27 4ZZ 0.00347 0.00008 -0.00008 0.00319 -0.00131 28 4XY 0.00000 -0.00000 0.00005 0.00026 -0.00080 29 4XZ 0.00008 -0.00004 0.00000 0.00022 -0.00829 30 4YZ -0.00005 0.00000 0.00007 0.00180 -0.00038 31 3 C 1S 0.57271 0.00005 -0.00004 -0.08062 -0.11047 32 2S 0.02916 -0.00020 0.00010 0.15356 0.21474 33 2PX -0.00017 0.00001 -0.00004 -0.01733 -0.03477 34 2PY -0.00002 -0.00000 0.00000 -0.00443 -0.00248 35 2PZ -0.00027 -0.00000 -0.00001 -0.04868 -0.01836 36 3S -0.01785 0.00313 -0.00086 0.10157 0.15100 37 3PX 0.00266 -0.00098 -0.00005 -0.00268 -0.00652 38 3PY 0.00043 -0.00021 0.00019 -0.00003 0.00053 39 3PZ 0.00497 -0.00177 0.00048 -0.00485 0.00493 40 4XX -0.00487 0.00001 0.00003 0.00252 0.00524 41 4YY -0.00530 -0.00005 0.00005 -0.00880 -0.01142 42 4ZZ -0.00504 -0.00000 0.00001 0.00268 -0.00028 43 4XY 0.00002 -0.00000 0.00000 0.00006 0.00053 44 4XZ -0.00015 0.00002 -0.00000 -0.00037 0.00065 45 4YZ -0.00001 0.00004 -0.00002 0.00108 0.00104 46 4 C 1S -0.57271 -0.00005 -0.00004 -0.08062 -0.11047 47 2S -0.02916 0.00020 0.00010 0.15356 0.21474 48 2PX -0.00017 0.00001 0.00004 0.01733 0.03477 49 2PY -0.00002 -0.00000 -0.00000 0.00443 0.00248 50 2PZ 0.00027 0.00000 -0.00001 -0.04868 -0.01836 51 3S 0.01785 -0.00313 -0.00086 0.10157 0.15100 52 3PX 0.00266 -0.00098 0.00005 0.00268 0.00652 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-0.00000 -0.00000 -0.00000 124 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 125 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 126 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 127 3S 0.00000 0.00001 -0.00000 -0.00003 -0.00002 128 3PX -0.00000 -0.00001 -0.00000 -0.00001 -0.00023 129 3PY 0.00000 0.00000 -0.00000 -0.00007 0.00010 130 3PZ -0.00000 -0.00003 0.00000 -0.00002 0.00002 131 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 132 4YY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 133 4ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 137 17 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00000 -0.00000 0.00000 0.00001 -0.00000 139 18 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 140 2S -0.00000 -0.00000 -0.00000 -0.00001 0.00017 141 19 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 142 2S -0.00000 -0.00000 -0.00000 -0.00006 -0.00001 143 20 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00001 144 2S 0.00000 0.00001 -0.00000 -0.00017 -0.00075 121 122 123 124 125 121 2S 0.16190 122 16 C 1S -0.00000 2.05130 123 2S 0.00006 -0.01182 0.30179 124 2PX 0.00004 0.00000 0.00000 0.40214 125 2PY 0.00013 0.00000 0.00000 0.00000 0.38227 126 2PZ 0.00002 0.00000 0.00000 -0.00000 0.00000 127 3S 0.00041 -0.03394 0.23457 0.00000 0.00000 128 3PX -0.00046 0.00000 0.00000 0.10658 -0.00000 129 3PY 0.00090 0.00000 0.00000 -0.00000 0.10665 130 3PZ 0.00033 0.00000 0.00000 -0.00000 0.00000 131 4XX 0.00001 -0.00147 0.00031 0.00000 0.00000 132 4YY 0.00000 -0.00129 -0.00347 0.00000 0.00000 133 4ZZ -0.00002 -0.00146 0.00003 0.00000 0.00000 134 4XY -0.00002 -0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 136 4YZ -0.00001 -0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00000 -0.00167 0.02744 0.01557 0.00222 138 2S -0.00016 -0.00054 0.01010 0.01008 0.00177 139 18 H 1S 0.00012 -0.00169 0.02763 0.08433 0.01230 140 2S 0.00200 -0.00068 0.01154 0.05400 0.00824 141 19 H 1S -0.00001 -0.00171 0.02771 0.02736 0.02405 142 2S -0.00023 -0.00066 0.01158 0.01660 0.01484 143 20 H 1S -0.00080 0.00000 -0.00015 -0.00004 -0.00044 144 2S -0.00376 0.00016 -0.00250 -0.00063 -0.00665 126 127 128 129 130 126 2PZ 0.40069 127 3S 0.00000 0.30692 128 3PX -0.00000 0.00000 0.08872 129 3PY 0.00000 0.00000 -0.00000 0.09617 130 3PZ 0.10664 0.00000 -0.00000 0.00000 0.08999 131 4XX 0.00000 0.00048 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00203 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00012 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.07843 0.03197 0.00990 0.00169 0.05102 138 2S 0.05094 0.00149 0.00978 0.00229 0.05006 139 18 H 1S -0.00000 0.03342 0.05459 0.00806 0.00000 140 2S 0.00000 0.00781 0.05410 0.00866 0.00000 141 19 H 1S 0.04525 0.03723 0.01850 0.01646 0.03020 142 2S 0.02740 0.01315 0.01712 0.01542 0.02790 143 20 H 1S -0.00004 -0.00356 -0.00009 -0.00464 -0.00006 144 2S -0.00049 -0.01269 -0.00074 -0.01423 -0.00056 131 132 133 134 135 131 4XX 0.00116 132 4YY -0.00008 0.00099 133 4ZZ -0.00009 -0.00012 0.00128 134 4XY 0.00000 -0.00000 -0.00000 0.00098 135 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00085 136 4YZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 137 17 H 1S -0.00060 -0.00094 0.00473 0.00008 0.00209 138 2S -0.00128 -0.00217 0.00466 0.00002 0.00048 139 18 H 1S 0.00532 -0.00075 -0.00086 0.00204 0.00000 140 2S 0.00480 -0.00117 -0.00243 0.00048 0.00000 141 19 H 1S -0.00016 -0.00025 0.00077 0.00124 0.00202 142 2S -0.00037 0.00002 0.00078 0.00028 0.00042 143 20 H 1S -0.00000 0.00007 -0.00000 0.00003 0.00000 144 2S 0.00002 0.00026 -0.00001 0.00014 0.00001 136 137 138 139 140 136 4YZ 0.00087 137 17 H 1S 0.00043 0.21242 138 2S 0.00011 0.11120 0.15455 139 18 H 1S -0.00000 -0.00043 -0.00653 0.21193 140 2S 0.00000 -0.00640 -0.01741 0.10985 0.14796 141 19 H 1S 0.00209 -0.00043 -0.00657 -0.00042 -0.00639 142 2S 0.00045 -0.00622 -0.01755 -0.00614 -0.01738 143 20 H 1S 0.00003 -0.00001 -0.00056 -0.00001 -0.00047 144 2S 0.00016 -0.00056 -0.00211 -0.00049 -0.00232 141 142 143 144 141 19 H 1S 0.21069 142 2S 0.10435 0.13888 143 20 H 1S 0.00000 0.00045 0.21831 144 2S 0.00037 0.00473 0.12070 0.17834 Gross orbital populations: 1 1 1 C 1S 1.99240 2 2S 0.68134 3 2PX 0.69297 4 2PY 0.69079 5 2PZ 0.70422 6 3S 0.57796 7 3PX 0.23843 8 3PY 0.24157 9 3PZ 0.27358 10 4XX -0.00266 11 4YY -0.00209 12 4ZZ 0.00071 13 4XY 0.00856 14 4XZ 0.01073 15 4YZ 0.00884 16 2 C 1S 1.99200 17 2S 0.70773 18 2PX 0.73867 19 2PY 0.56446 20 2PZ 0.74625 21 3S 0.53418 22 3PX 0.22921 23 3PY 0.41897 24 3PZ 0.18550 25 4XX 0.01433 26 4YY -0.02392 27 4ZZ 0.00020 28 4XY 0.00173 29 4XZ 0.00959 30 4YZ 0.00642 31 3 C 1S 1.99185 32 2S 0.70864 33 2PX 0.73567 34 2PY 0.57475 35 2PZ 0.76099 36 3S 0.50300 37 3PX 0.19612 38 3PY 0.43577 39 3PZ 0.20218 40 4XX 0.00227 41 4YY -0.02398 42 4ZZ 0.01020 43 4XY 0.00522 44 4XZ 0.01237 45 4YZ 0.00350 46 4 C 1S 1.99185 47 2S 0.70864 48 2PX 0.73567 49 2PY 0.57475 50 2PZ 0.76099 51 3S 0.50300 52 3PX 0.19612 53 3PY 0.43577 54 3PZ 0.20218 55 4XX 0.00227 56 4YY -0.02398 57 4ZZ 0.01020 58 4XY 0.00522 59 4XZ 0.01237 60 4YZ 0.00350 61 5 C 1S 1.99200 62 2S 0.70773 63 2PX 0.73867 64 2PY 0.56446 65 2PZ 0.74625 66 3S 0.53418 67 3PX 0.22921 68 3PY 0.41897 69 3PZ 0.18550 70 4XX 0.01433 71 4YY -0.02392 72 4ZZ 0.00020 73 4XY 0.00173 74 4XZ 0.00959 75 4YZ 0.00642 76 6 C 1S 1.99240 77 2S 0.68134 78 2PX 0.69297 79 2PY 0.69079 80 2PZ 0.70422 81 3S 0.57796 82 3PX 0.23843 83 3PY 0.24157 84 3PZ 0.27358 85 4XX -0.00266 86 4YY -0.00209 87 4ZZ 0.00071 88 4XY 0.00856 89 4XZ 0.01073 90 4YZ 0.00884 91 7 C 1S 1.99196 92 2S 0.67919 93 2PX 0.71581 94 2PY 0.68620 95 2PZ 0.71323 96 3S 0.63483 97 3PX 0.35551 98 3PY 0.28956 99 3PZ 0.35087 100 4XX 0.00542 101 4YY -0.00306 102 4ZZ 0.00542 103 4XY 0.00731 104 4XZ 0.00610 105 4YZ 0.00665 106 8 H 1S 0.52691 107 2S 0.33201 108 9 H 1S 0.52496 109 2S 0.31791 110 10 H 1S 0.52734 111 2S 0.33512 112 11 H 1S 0.53448 113 2S 0.34132 114 12 H 1S 0.53260 115 2S 0.34390 116 13 H 1S 0.53347 117 2S 0.34375 118 14 H 1S 0.53347 119 2S 0.34375 120 15 H 1S 0.53260 121 2S 0.34390 122 16 C 1S 1.99196 123 2S 0.67919 124 2PX 0.71581 125 2PY 0.68620 126 2PZ 0.71323 127 3S 0.63483 128 3PX 0.35551 129 3PY 0.28956 130 3PZ 0.35087 131 4XX 0.00542 132 4YY -0.00306 133 4ZZ 0.00542 134 4XY 0.00731 135 4XZ 0.00610 136 4YZ 0.00665 137 17 H 1S 0.52734 138 2S 0.33512 139 18 H 1S 0.52691 140 2S 0.33201 141 19 H 1S 0.52496 142 2S 0.31791 143 20 H 1S 0.53448 144 2S 0.34132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953664 0.371230 -0.032794 -0.026031 -0.025168 0.372960 2 C 0.371230 4.967763 0.656397 -0.034305 -0.040934 -0.025168 3 C -0.032794 0.656397 4.835101 0.436856 -0.034305 -0.026031 4 C -0.026031 -0.034305 0.436856 4.835101 0.656397 -0.032794 5 C -0.025168 -0.040934 -0.034305 0.656397 4.967763 0.371230 6 C 0.372960 -0.025168 -0.026031 -0.032794 0.371230 4.953664 7 C -0.039856 -0.000501 0.000150 -0.006149 -0.051225 0.359391 8 H 0.004610 -0.000119 -0.000011 0.000044 -0.002410 -0.030372 9 H -0.007037 0.004698 0.002187 0.003142 -0.007096 -0.030872 10 H -0.004077 -0.000646 -0.000105 0.000141 0.005705 -0.028966 11 H -0.048747 0.004514 0.000695 0.003953 -0.037533 0.368686 12 H 0.004130 0.000336 0.005072 -0.038574 0.357500 -0.049380 13 H 0.000122 0.005758 -0.047311 0.360108 -0.048647 0.005864 14 H 0.005864 -0.048647 0.360108 -0.047311 0.005758 0.000122 15 H -0.049380 0.357500 -0.038574 0.005072 0.000336 0.004130 16 C 0.359391 -0.051225 -0.006149 0.000150 -0.000501 -0.039856 17 H -0.028966 0.005705 0.000141 -0.000105 -0.000646 -0.004077 18 H -0.030372 -0.002410 0.000044 -0.000011 -0.000119 0.004610 19 H -0.030872 -0.007096 0.003142 0.002187 0.004698 -0.007037 20 H 0.368686 -0.037533 0.003953 0.000695 0.004514 -0.048747 7 8 9 10 11 12 1 C -0.039856 0.004610 -0.007037 -0.004077 -0.048747 0.004130 2 C -0.000501 -0.000119 0.004698 -0.000646 0.004514 0.000336 3 C 0.000150 -0.000011 0.002187 -0.000105 0.000695 0.005072 4 C -0.006149 0.000044 0.003142 0.000141 0.003953 -0.038574 5 C -0.051225 -0.002410 -0.007096 0.005705 -0.037533 0.357500 6 C 0.359391 -0.030372 -0.030872 -0.028966 0.368686 -0.049380 7 C 5.125364 0.369736 0.375695 0.360148 -0.046609 0.001262 8 H 0.369736 0.579603 -0.030325 -0.030772 -0.003295 0.002298 9 H 0.375695 -0.030325 0.558268 -0.030773 0.005548 -0.000242 10 H 0.360148 -0.030772 -0.030773 0.589378 -0.003244 -0.000161 11 H -0.046609 -0.003295 0.005548 -0.003244 0.638051 -0.005322 12 H 0.001262 0.002298 -0.000242 -0.000161 -0.005322 0.608049 13 H -0.000135 -0.000010 -0.000058 0.000006 -0.000171 -0.007947 14 H -0.000023 -0.000001 -0.000003 -0.000001 0.000010 -0.000169 15 H 0.000013 0.000007 -0.000198 -0.000012 -0.000171 0.000015 16 C 0.005315 -0.000159 0.000112 -0.000196 -0.007347 0.000013 17 H -0.000196 -0.000008 -0.000004 0.000062 0.005983 -0.000012 18 H -0.000159 0.000002 0.000004 -0.000008 0.000096 0.000007 19 H 0.000112 0.000004 -0.000003 -0.000004 -0.000164 -0.000198 20 H -0.007347 0.000096 -0.000164 0.005983 0.000863 -0.000171 13 14 15 16 17 18 1 C 0.000122 0.005864 -0.049380 0.359391 -0.028966 -0.030372 2 C 0.005758 -0.048647 0.357500 -0.051225 0.005705 -0.002410 3 C -0.047311 0.360108 -0.038574 -0.006149 0.000141 0.000044 4 C 0.360108 -0.047311 0.005072 0.000150 -0.000105 -0.000011 5 C -0.048647 0.005758 0.000336 -0.000501 -0.000646 -0.000119 6 C 0.005864 0.000122 0.004130 -0.039856 -0.004077 0.004610 7 C -0.000135 -0.000023 0.000013 0.005315 -0.000196 -0.000159 8 H -0.000010 -0.000001 0.000007 -0.000159 -0.000008 0.000002 9 H -0.000058 -0.000003 -0.000198 0.000112 -0.000004 0.000004 10 H 0.000006 -0.000001 -0.000012 -0.000196 0.000062 -0.000008 11 H -0.000171 0.000010 -0.000171 -0.007347 0.005983 0.000096 12 H -0.007947 -0.000169 0.000015 0.000013 -0.000012 0.000007 13 H 0.614820 -0.004994 -0.000169 -0.000023 -0.000001 -0.000001 14 H -0.004994 0.614820 -0.007947 -0.000135 0.000006 -0.000010 15 H -0.000169 -0.007947 0.608049 0.001262 -0.000161 0.002298 16 C -0.000023 -0.000135 0.001262 5.125364 0.360148 0.369736 17 H -0.000001 0.000006 -0.000161 0.360148 0.589378 -0.030772 18 H -0.000001 -0.000010 0.002298 0.369736 -0.030772 0.579603 19 H -0.000003 -0.000058 -0.000242 0.375695 -0.030773 -0.030325 20 H 0.000010 -0.000171 -0.005322 -0.046609 -0.003244 -0.003295 19 20 1 C -0.030872 0.368686 2 C -0.007096 -0.037533 3 C 0.003142 0.003953 4 C 0.002187 0.000695 5 C 0.004698 0.004514 6 C -0.007037 -0.048747 7 C 0.000112 -0.007347 8 H 0.000004 0.000096 9 H -0.000003 -0.000164 10 H -0.000004 0.005983 11 H -0.000164 0.000863 12 H -0.000198 -0.000171 13 H -0.000003 0.000010 14 H -0.000058 -0.000171 15 H -0.000242 -0.005322 16 C 0.375695 -0.046609 17 H -0.030773 -0.003244 18 H -0.030325 -0.003295 19 H 0.558268 0.005548 20 H 0.005548 0.638051 Mulliken charges: 1 1 C -0.117355 2 C -0.125317 3 C -0.118565 4 C -0.118565 5 C -0.125317 6 C -0.117355 7 C -0.444987 8 H 0.141080 9 H 0.157123 10 H 0.137540 11 H 0.124203 12 H 0.123496 13 H 0.122782 14 H 0.122782 15 H 0.123496 16 C -0.444987 17 H 0.137540 18 H 0.141080 19 H 0.157123 20 H 0.124203 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006848 2 C -0.001821 3 C 0.004217 4 C 0.004217 5 C -0.001821 6 C 0.006848 7 C -0.009243 16 C -0.009243 Electronic spatial extent (au): = 926.0317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.2843 Tot= 0.2843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5873 YY= -52.2975 ZZ= -47.8449 XY= -0.0538 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6559 YY= -3.0543 ZZ= 1.3984 XY= -0.0538 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 5.8493 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6157 XZZ= -0.0000 YZZ= 0.0000 YYZ= -2.0516 XYZ= 0.4435 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.3215 YYYY= -404.8295 ZZZZ= -471.0630 XXXY= 66.1077 XXXZ= -0.0000 YYYX= 71.4304 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -132.6649 XXZZ= -143.5000 YYZZ= -155.1414 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 26.6479 N-N= 3.697807585567D+02 E-N=-1.460933207067D+03 KE= 3.089118157972D+02 Symmetry A KE= 1.571463061179D+02 Symmetry B KE= 1.517655096793D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.188406 15.885740 2 O -10.188215 15.890715 3 O -10.179568 15.872273 4 O -10.179432 15.875901 5 O -10.178752 15.885731 6 O -10.178565 15.890180 7 O -10.171148 15.883334 8 O -10.171146 15.882294 9 O -0.839427 1.382573 10 O -0.759004 1.481255 11 O -0.751007 1.473328 12 O -0.696078 1.461015 13 O -0.638083 1.406777 14 O -0.585750 1.356164 15 O -0.578571 1.364582 16 O -0.502503 0.920139 17 O -0.465460 1.285865 18 O -0.441457 1.172899 19 O -0.436598 1.040203 20 O -0.417247 1.048139 21 O -0.403657 1.158786 22 O -0.395135 1.060084 23 O -0.375144 1.246872 24 O -0.367634 1.099563 25 O -0.344677 1.199466 26 O -0.334553 1.258258 27 O -0.315052 1.329685 28 O -0.301003 1.331540 29 O -0.298997 1.077931 30 O -0.206218 1.234617 31 V -0.017299 1.317077 32 V 0.083385 1.079365 33 V 0.100290 1.279159 34 V 0.124801 0.929394 35 V 0.127414 0.973917 36 V 0.136981 0.977030 37 V 0.160378 1.090388 38 V 0.167340 1.060167 39 V 0.173661 1.010940 40 V 0.181024 1.053975 41 V 0.182015 1.055136 42 V 0.183924 1.019180 43 V 0.194134 1.232209 44 V 0.215894 1.240723 45 V 0.229368 1.656668 46 V 0.253258 1.479478 47 V 0.268789 1.348760 48 V 0.269361 1.666854 49 V 0.273261 1.494742 50 V 0.343398 1.425381 51 V 0.441996 2.112443 52 V 0.493193 1.570965 53 V 0.496661 1.840403 54 V 0.504459 1.585144 55 V 0.517949 1.682999 56 V 0.527287 1.976082 57 V 0.548721 1.834343 58 V 0.580805 1.762490 59 V 0.588117 2.220691 60 V 0.607273 2.062669 61 V 0.623560 2.325881 62 V 0.632009 2.506835 63 V 0.640284 2.215634 64 V 0.662317 2.350764 65 V 0.680025 2.295858 66 V 0.682336 2.188655 67 V 0.699609 2.346076 68 V 0.750393 2.326545 69 V 0.766301 2.520899 70 V 0.813900 2.437623 71 V 0.818819 2.361235 72 V 0.835222 2.549570 73 V 0.848820 2.785812 74 V 0.874212 2.591863 75 V 0.874631 2.596702 76 V 0.884170 2.627954 77 V 0.895504 2.514366 78 V 0.901513 2.535793 79 V 0.915359 2.599838 80 V 0.936408 2.366354 81 V 0.942446 2.688892 82 V 0.959506 2.553369 83 V 0.966317 2.517764 84 V 0.979678 2.648738 85 V 0.988188 2.731187 86 V 1.004353 2.269423 87 V 1.031190 2.148329 88 V 1.096623 2.240413 89 V 1.160929 2.423896 90 V 1.169314 2.275641 91 V 1.210152 2.217203 92 V 1.348692 2.456679 93 V 1.362223 2.470334 94 V 1.412166 2.523489 95 V 1.443895 2.556235 96 V 1.495357 2.542743 97 V 1.510847 2.693990 98 V 1.528095 2.661420 99 V 1.578787 2.734105 100 V 1.703830 2.962319 101 V 1.715749 2.806902 102 V 1.753471 3.166846 103 V 1.767729 2.854535 104 V 1.808734 3.072742 105 V 1.843427 3.182354 106 V 1.874394 3.143967 107 V 1.877447 3.228758 108 V 1.901209 3.147332 109 V 1.942623 3.323513 110 V 1.954076 3.307346 111 V 1.980114 3.319888 112 V 2.011792 3.481608 113 V 2.022366 3.468820 114 V 2.083513 3.350289 115 V 2.132388 3.439839 116 V 2.168771 3.446251 117 V 2.173610 3.499494 118 V 2.212541 3.507722 119 V 2.241816 3.626602 120 V 2.263760 3.697263 121 V 2.271112 3.581023 122 V 2.331144 3.680097 123 V 2.382626 3.815919 124 V 2.402303 3.790068 125 V 2.406413 3.826425 126 V 2.521824 3.925064 127 V 2.526166 3.922751 128 V 2.583071 3.990411 129 V 2.630471 4.169954 130 V 2.652831 4.148286 131 V 2.692633 4.256158 132 V 2.730922 4.602151 133 V 2.759788 4.311194 134 V 2.790490 4.365902 135 V 2.966873 4.817955 136 V 3.185218 4.917508 137 V 4.111496 10.171787 138 V 4.165541 10.167502 139 V 4.203575 10.200367 140 V 4.289187 10.335273 141 V 4.349616 10.316306 142 V 4.494176 10.399007 143 V 4.504523 10.462018 144 V 4.669150 10.491326 Total kinetic energy from orbitals= 3.089118157972D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C8H12 Storage needed: 63572 in NPA, 83791 in NBO ( 104855400 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99919 -10.04659 2 C 1 S Val( 2S) 0.97132 -0.20535 3 C 1 S Ryd( 3S) 0.00082 1.53470 4 C 1 S Ryd( 4S) 0.00002 4.35477 5 C 1 px Val( 2p) 1.08295 -0.06756 6 C 1 px Ryd( 3p) 0.00380 0.81765 7 C 1 py Val( 2p) 1.07934 -0.07076 8 C 1 py Ryd( 3p) 0.00268 0.84241 9 C 1 pz Val( 2p) 1.13317 -0.07080 10 C 1 pz Ryd( 3p) 0.00381 0.82125 11 C 1 dxy Ryd( 3d) 0.00072 2.08640 12 C 1 dxz Ryd( 3d) 0.00094 2.18456 13 C 1 dyz Ryd( 3d) 0.00076 2.07348 14 C 1 dx2y2 Ryd( 3d) 0.00072 2.24569 15 C 1 dz2 Ryd( 3d) 0.00064 2.21401 16 C 2 S Cor( 1S) 1.99905 -10.03235 17 C 2 S Val( 2S) 0.96503 -0.16726 18 C 2 S Ryd( 3S) 0.00150 1.06332 19 C 2 S Ryd( 4S) 0.00005 4.27911 20 C 2 px Val( 2p) 1.18304 -0.03831 21 C 2 px Ryd( 3p) 0.00425 1.06593 22 C 2 py Val( 2p) 0.98792 -0.08933 23 C 2 py Ryd( 3p) 0.00299 0.66864 24 C 2 pz Val( 2p) 1.04330 -0.02242 25 C 2 pz Ryd( 3p) 0.00402 0.70461 26 C 2 dxy Ryd( 3d) 0.00023 1.86886 27 C 2 dxz Ryd( 3d) 0.00060 2.36471 28 C 2 dyz Ryd( 3d) 0.00070 2.02758 29 C 2 dx2y2 Ryd( 3d) 0.00076 2.18148 30 C 2 dz2 Ryd( 3d) 0.00070 2.39090 31 C 3 S Cor( 1S) 1.99901 -10.03121 32 C 3 S Val( 2S) 0.96547 -0.15925 33 C 3 S Ryd( 3S) 0.00070 1.13553 34 C 3 S Ryd( 4S) 0.00004 4.07674 35 C 3 px Val( 2p) 1.07801 -0.02603 36 C 3 px Ryd( 3p) 0.00465 0.81479 37 C 3 py Val( 2p) 1.02101 -0.09045 38 C 3 py Ryd( 3p) 0.00081 0.63980 39 C 3 pz Val( 2p) 1.18319 -0.04233 40 C 3 pz Ryd( 3p) 0.00503 0.99961 41 C 3 dxy Ryd( 3d) 0.00049 1.91322 42 C 3 dxz Ryd( 3d) 0.00076 2.39481 43 C 3 dyz Ryd( 3d) 0.00049 1.89639 44 C 3 dx2y2 Ryd( 3d) 0.00046 2.31113 45 C 3 dz2 Ryd( 3d) 0.00072 2.32969 46 C 4 S Cor( 1S) 1.99901 -10.03121 47 C 4 S Val( 2S) 0.96547 -0.15925 48 C 4 S Ryd( 3S) 0.00070 1.13553 49 C 4 S Ryd( 4S) 0.00004 4.07674 50 C 4 px Val( 2p) 1.07801 -0.02603 51 C 4 px Ryd( 3p) 0.00465 0.81479 52 C 4 py Val( 2p) 1.02101 -0.09045 53 C 4 py Ryd( 3p) 0.00081 0.63980 54 C 4 pz Val( 2p) 1.18319 -0.04233 55 C 4 pz Ryd( 3p) 0.00503 0.99961 56 C 4 dxy Ryd( 3d) 0.00049 1.91322 57 C 4 dxz Ryd( 3d) 0.00076 2.39481 58 C 4 dyz Ryd( 3d) 0.00049 1.89639 59 C 4 dx2y2 Ryd( 3d) 0.00046 2.31113 60 C 4 dz2 Ryd( 3d) 0.00072 2.32969 61 C 5 S Cor( 1S) 1.99905 -10.03235 62 C 5 S Val( 2S) 0.96503 -0.16726 63 C 5 S Ryd( 3S) 0.00150 1.06332 64 C 5 S Ryd( 4S) 0.00005 4.27911 65 C 5 px Val( 2p) 1.18304 -0.03831 66 C 5 px Ryd( 3p) 0.00425 1.06593 67 C 5 py Val( 2p) 0.98792 -0.08933 68 C 5 py Ryd( 3p) 0.00299 0.66864 69 C 5 pz Val( 2p) 1.04330 -0.02242 70 C 5 pz Ryd( 3p) 0.00402 0.70461 71 C 5 dxy Ryd( 3d) 0.00023 1.86886 72 C 5 dxz Ryd( 3d) 0.00060 2.36471 73 C 5 dyz Ryd( 3d) 0.00070 2.02758 74 C 5 dx2y2 Ryd( 3d) 0.00076 2.18148 75 C 5 dz2 Ryd( 3d) 0.00070 2.39090 76 C 6 S Cor( 1S) 1.99919 -10.04659 77 C 6 S Val( 2S) 0.97132 -0.20535 78 C 6 S Ryd( 3S) 0.00082 1.53470 79 C 6 S Ryd( 4S) 0.00002 4.35477 80 C 6 px Val( 2p) 1.08295 -0.06756 81 C 6 px Ryd( 3p) 0.00380 0.81765 82 C 6 py Val( 2p) 1.07934 -0.07076 83 C 6 py Ryd( 3p) 0.00268 0.84241 84 C 6 pz Val( 2p) 1.13317 -0.07080 85 C 6 pz Ryd( 3p) 0.00381 0.82125 86 C 6 dxy Ryd( 3d) 0.00072 2.08640 87 C 6 dxz Ryd( 3d) 0.00094 2.18456 88 C 6 dyz Ryd( 3d) 0.00076 2.07348 89 C 6 dx2y2 Ryd( 3d) 0.00072 2.24569 90 C 6 dz2 Ryd( 3d) 0.00064 2.21401 91 C 7 S Cor( 1S) 1.99942 -10.04048 92 C 7 S Val( 2S) 1.10093 -0.24618 93 C 7 S Ryd( 3S) 0.00040 1.34071 94 C 7 S Ryd( 4S) 0.00001 4.22258 95 C 7 px Val( 2p) 1.24398 -0.07439 96 C 7 px Ryd( 3p) 0.00190 0.71760 97 C 7 py Val( 2p) 1.08053 -0.06194 98 C 7 py Ryd( 3p) 0.00106 0.56981 99 C 7 pz Val( 2p) 1.23163 -0.07262 100 C 7 pz Ryd( 3p) 0.00148 0.69593 101 C 7 dxy Ryd( 3d) 0.00070 2.02047 102 C 7 dxz Ryd( 3d) 0.00064 2.05464 103 C 7 dyz Ryd( 3d) 0.00062 2.01879 104 C 7 dx2y2 Ryd( 3d) 0.00064 2.17929 105 C 7 dz2 Ryd( 3d) 0.00077 2.12069 106 H 8 S Val( 1S) 0.76738 0.09366 107 H 8 S Ryd( 2S) 0.00092 0.65767 108 H 9 S Val( 1S) 0.76413 0.10011 109 H 9 S Ryd( 2S) 0.00112 0.68210 110 H 10 S Val( 1S) 0.77246 0.08978 111 H 10 S Ryd( 2S) 0.00113 0.66945 112 H 11 S Val( 1S) 0.75159 0.09918 113 H 11 S Ryd( 2S) 0.00184 0.67580 114 H 12 S Val( 1S) 0.77098 0.10017 115 H 12 S Ryd( 2S) 0.00099 0.58943 116 H 13 S Val( 1S) 0.76591 0.10179 117 H 13 S Ryd( 2S) 0.00098 0.57819 118 H 14 S Val( 1S) 0.76591 0.10179 119 H 14 S Ryd( 2S) 0.00098 0.57819 120 H 15 S Val( 1S) 0.77098 0.10017 121 H 15 S Ryd( 2S) 0.00099 0.58943 122 C 16 S Cor( 1S) 1.99942 -10.04048 123 C 16 S Val( 2S) 1.10093 -0.24618 124 C 16 S Ryd( 3S) 0.00040 1.34071 125 C 16 S Ryd( 4S) 0.00001 4.22258 126 C 16 px Val( 2p) 1.24398 -0.07439 127 C 16 px Ryd( 3p) 0.00190 0.71760 128 C 16 py Val( 2p) 1.08053 -0.06194 129 C 16 py Ryd( 3p) 0.00106 0.56981 130 C 16 pz Val( 2p) 1.23163 -0.07262 131 C 16 pz Ryd( 3p) 0.00148 0.69593 132 C 16 dxy Ryd( 3d) 0.00070 2.02047 133 C 16 dxz Ryd( 3d) 0.00064 2.05464 134 C 16 dyz Ryd( 3d) 0.00062 2.01879 135 C 16 dx2y2 Ryd( 3d) 0.00064 2.17929 136 C 16 dz2 Ryd( 3d) 0.00077 2.12069 137 H 17 S Val( 1S) 0.77246 0.08978 138 H 17 S Ryd( 2S) 0.00113 0.66945 139 H 18 S Val( 1S) 0.76738 0.09366 140 H 18 S Ryd( 2S) 0.00092 0.65767 141 H 19 S Val( 1S) 0.76413 0.10011 142 H 19 S Ryd( 2S) 0.00112 0.68210 143 H 20 S Val( 1S) 0.75159 0.09918 144 H 20 S Ryd( 2S) 0.00184 0.67580 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.28088 1.99919 4.26677 0.01492 6.28088 C 2 -0.19415 1.99905 4.17930 0.01581 6.19415 C 3 -0.26083 1.99901 4.24768 0.01414 6.26083 C 4 -0.26083 1.99901 4.24768 0.01414 6.26083 C 5 -0.19415 1.99905 4.17930 0.01581 6.19415 C 6 -0.28088 1.99919 4.26677 0.01492 6.28088 C 7 -0.66472 1.99942 4.65707 0.00823 6.66472 H 8 0.23170 0.00000 0.76738 0.00092 0.76830 H 9 0.23475 0.00000 0.76413 0.00112 0.76525 H 10 0.22641 0.00000 0.77246 0.00113 0.77359 H 11 0.24657 0.00000 0.75159 0.00184 0.75343 H 12 0.22803 0.00000 0.77098 0.00099 0.77197 H 13 0.23311 0.00000 0.76591 0.00098 0.76689 H 14 0.23311 0.00000 0.76591 0.00098 0.76689 H 15 0.22803 0.00000 0.77098 0.00099 0.77197 C 16 -0.66472 1.99942 4.65707 0.00823 6.66472 H 17 0.22641 0.00000 0.77246 0.00113 0.77359 H 18 0.23170 0.00000 0.76738 0.00092 0.76830 H 19 0.23475 0.00000 0.76413 0.00112 0.76525 H 20 0.24657 0.00000 0.75159 0.00184 0.75343 ======================================================================= * Total * -0.00000 15.99333 43.88654 0.12013 60.00000 Natural Population -------------------------------------------------------- Core 15.99333 ( 99.9583% of 16) Valence 43.88654 ( 99.7421% of 44) Natural Minimal Basis 59.87987 ( 99.7998% of 60) Natural Rydberg Basis 0.12013 ( 0.2002% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 3.30)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.21)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.28)3p( 0.01) C 4 [core]2S( 0.97)2p( 3.28)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.21)3p( 0.01) C 6 [core]2S( 0.97)2p( 3.30)3p( 0.01) C 7 [core]2S( 1.10)2p( 3.56) H 8 1S( 0.77) H 9 1S( 0.76) H 10 1S( 0.77) H 11 1S( 0.75) H 12 1S( 0.77) H 13 1S( 0.77) H 14 1S( 0.77) H 15 1S( 0.77) C 16 [core]2S( 1.10)2p( 3.56) H 17 1S( 0.77) H 18 1S( 0.77) H 19 1S( 0.76) H 20 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 59.45235 0.54765 8 22 0 0 0 0 0.12 2(2) 1.90 59.45235 0.54765 8 22 0 0 0 0 0.12 3(1) 1.80 59.45235 0.54765 8 22 0 0 0 0 0.12 4(2) 1.80 59.45235 0.54765 8 22 0 0 0 0 0.12 5(1) 1.70 59.45235 0.54765 8 22 0 0 0 0 0.12 6(2) 1.70 59.45235 0.54765 8 22 0 0 0 0 0.12 7(1) 1.60 59.45235 0.54765 8 22 0 0 0 0 0.12 8(2) 1.60 59.45235 0.54765 8 22 0 0 0 0 0.12 9(1) 1.50 59.45235 0.54765 8 22 0 0 0 0 0.12 10(2) 1.50 59.45235 0.54765 8 22 0 0 0 0 0.12 11(1) 1.90 59.45235 0.54765 8 22 0 0 0 0 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99335 ( 99.958% of 16) Valence Lewis 43.45900 ( 98.770% of 44) ================== ============================ Total Lewis 59.45235 ( 99.087% of 60) ----------------------------------------------------- Valence non-Lewis 0.46324 ( 0.772% of 60) Rydberg non-Lewis 0.08441 ( 0.141% of 60) ================== ============================ Total non-Lewis 0.54765 ( 0.913% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97570) BD ( 1) C 1 - C 2 ( 50.96%) 0.7138* C 1 s( 25.84%)p 2.87( 74.11%)d 0.00( 0.05%) 0.0001 0.5083 -0.0064 0.0002 0.3968 0.0244 0.1399 0.0093 0.7506 -0.0035 0.0030 0.0159 0.0051 0.0037 0.0143 ( 49.04%) 0.7003* C 2 s( 32.50%)p 2.08( 67.46%)d 0.00( 0.04%) 0.0000 0.5700 0.0080 0.0009 -0.3717 0.0262 -0.0952 0.0031 -0.7256 -0.0146 0.0025 0.0139 0.0047 0.0064 0.0117 2. (1.97316) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 26.36%)p 2.79( 73.60%)d 0.00( 0.04%) 0.0002 0.5134 -0.0005 0.0010 -0.7979 0.0062 0.3141 0.0029 0.0154 -0.0203 -0.0126 -0.0016 0.0005 0.0125 -0.0096 ( 50.00%) 0.7071* C 6 s( 26.36%)p 2.79( 73.60%)d 0.00( 0.04%) 0.0002 0.5134 -0.0005 0.0010 0.7979 -0.0062 -0.3141 -0.0029 0.0154 -0.0203 -0.0126 0.0016 -0.0005 0.0125 -0.0096 3. (1.97361) BD ( 1) C 1 - C 16 ( 51.03%) 0.7144* C 1 s( 25.56%)p 2.91( 74.40%)d 0.00( 0.04%) 0.0001 0.5055 -0.0085 0.0006 -0.0099 0.0078 -0.8433 -0.0041 -0.1800 -0.0160 -0.0008 -0.0005 0.0053 -0.0173 -0.0085 ( 48.97%) 0.6998* C 16 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.04%) 0.0005 0.5296 -0.0056 0.0027 0.0008 0.0069 0.8292 0.0024 0.1772 -0.0062 0.0001 -0.0001 0.0074 -0.0163 -0.0086 4. (1.97048) BD ( 1) C 1 - H 20 ( 62.42%) 0.7901* C 1 s( 22.21%)p 3.50( 77.72%)d 0.00( 0.07%) -0.0002 0.4711 0.0119 -0.0015 0.4525 -0.0051 0.4120 -0.0089 -0.6344 0.0109 0.0116 -0.0174 -0.0143 0.0017 0.0068 ( 37.58%) 0.6130* H 20 s(100.00%) 1.0000 0.0031 5. (1.98391) BD ( 1) C 2 - C 3 ( 49.69%) 0.7049* C 2 s( 37.81%)p 1.64( 62.15%)d 0.00( 0.04%) 0.0000 0.6146 -0.0187 0.0027 -0.3963 0.0115 0.1195 0.0028 0.6695 0.0426 -0.0019 -0.0155 0.0030 0.0061 0.0105 ( 50.31%) 0.7093* C 3 s( 37.75%)p 1.65( 62.21%)d 0.00( 0.04%) -0.0000 0.6143 -0.0133 0.0007 0.4096 0.0375 0.0060 -0.0007 -0.6730 -0.0049 0.0000 -0.0128 0.0007 0.0042 0.0135 6. (1.91792) BD ( 2) C 2 - C 3 ( 49.10%) 0.7007* C 2 s( 0.06%)p99.99( 99.87%)d 1.12( 0.07%) -0.0001 -0.0245 0.0001 -0.0002 0.0042 0.0010 0.9876 -0.0235 -0.1510 -0.0036 -0.0139 0.0015 0.0213 -0.0020 -0.0046 ( 50.90%) 0.7135* C 3 s( 0.12%)p99.99( 99.82%)d 0.47( 0.06%) -0.0000 -0.0350 0.0021 0.0000 -0.0528 -0.0013 0.9960 -0.0196 -0.0553 0.0038 0.0088 0.0000 -0.0220 0.0012 0.0032 7. (1.98192) BD ( 1) C 2 - H 15 ( 61.51%) 0.7843* C 2 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.06%) -0.0003 0.5437 0.0081 -0.0031 0.8388 -0.0082 0.0094 0.0035 -0.0041 0.0021 -0.0005 0.0007 0.0001 0.0212 -0.0116 ( 38.49%) 0.6204* H 15 s(100.00%) 1.0000 0.0019 8. (1.97808) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 32.64%)p 2.06( 67.31%)d 0.00( 0.04%) -0.0001 0.5714 -0.0012 0.0008 -0.8191 -0.0107 -0.0222 0.0013 0.0218 0.0328 0.0013 0.0010 0.0006 0.0187 -0.0084 ( 50.00%) 0.7071* C 4 s( 32.64%)p 2.06( 67.31%)d 0.00( 0.04%) -0.0001 0.5714 -0.0012 0.0008 0.8191 0.0107 0.0222 -0.0013 0.0218 0.0328 0.0013 -0.0010 -0.0006 0.0187 -0.0084 9. (1.98134) BD ( 1) C 3 - H 14 ( 61.75%) 0.7858* C 3 s( 29.45%)p 2.39( 70.50%)d 0.00( 0.06%) -0.0003 0.5425 0.0120 -0.0013 0.3954 -0.0061 0.0808 -0.0005 0.7361 -0.0123 0.0015 0.0163 0.0032 0.0052 0.0156 ( 38.25%) 0.6184* H 14 s(100.00%) 1.0000 0.0016 10. (1.98391) BD ( 1) C 4 - C 5 ( 50.31%) 0.7093* C 4 s( 37.75%)p 1.65( 62.21%)d 0.00( 0.04%) -0.0000 0.6143 -0.0133 0.0007 -0.4096 -0.0375 -0.0060 0.0007 -0.6730 -0.0049 0.0000 0.0128 -0.0007 0.0042 0.0135 ( 49.69%) 0.7049* C 5 s( 37.81%)p 1.64( 62.15%)d 0.00( 0.04%) 0.0000 0.6146 -0.0187 0.0027 0.3963 -0.0115 -0.1195 -0.0028 0.6695 0.0426 -0.0019 0.0155 -0.0030 0.0061 0.0105 11. (1.91792) BD ( 2) C 4 - C 5 ( 50.90%) 0.7135* C 4 s( 0.12%)p99.99( 99.82%)d 0.47( 0.06%) 0.0000 0.0350 -0.0021 -0.0000 -0.0528 -0.0013 0.9960 -0.0196 0.0553 -0.0038 -0.0088 0.0000 -0.0220 -0.0012 -0.0032 ( 49.10%) 0.7007* C 5 s( 0.06%)p99.99( 99.87%)d 1.12( 0.07%) 0.0001 0.0245 -0.0001 0.0002 0.0042 0.0010 0.9876 -0.0235 0.1510 0.0036 0.0139 0.0015 0.0213 0.0020 0.0046 12. (1.98134) BD ( 1) C 4 - H 13 ( 61.75%) 0.7858* C 4 s( 29.45%)p 2.39( 70.50%)d 0.00( 0.06%) -0.0003 0.5425 0.0120 -0.0013 -0.3954 0.0061 -0.0808 0.0005 0.7361 -0.0123 0.0015 -0.0163 -0.0032 0.0052 0.0156 ( 38.25%) 0.6184* H 13 s(100.00%) 1.0000 0.0016 13. (1.97570) BD ( 1) C 5 - C 6 ( 49.04%) 0.7003* C 5 s( 32.50%)p 2.08( 67.46%)d 0.00( 0.04%) 0.0000 0.5700 0.0080 0.0009 0.3717 -0.0262 0.0952 -0.0031 -0.7256 -0.0146 0.0025 -0.0139 -0.0047 0.0064 0.0117 ( 50.96%) 0.7138* C 6 s( 25.84%)p 2.87( 74.11%)d 0.00( 0.05%) 0.0001 0.5083 -0.0064 0.0002 -0.3968 -0.0244 -0.1399 -0.0093 0.7506 -0.0035 0.0030 -0.0159 -0.0051 0.0037 0.0143 14. (1.98192) BD ( 1) C 5 - H 12 ( 61.51%) 0.7843* C 5 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.06%) 0.0003 -0.5437 -0.0081 0.0031 0.8388 -0.0082 0.0094 0.0035 0.0041 -0.0021 0.0005 0.0007 0.0001 -0.0212 0.0116 ( 38.49%) 0.6204* H 12 s(100.00%) -1.0000 -0.0019 15. (1.97361) BD ( 1) C 6 - C 7 ( 51.03%) 0.7144* C 6 s( 25.56%)p 2.91( 74.40%)d 0.00( 0.04%) -0.0001 -0.5055 0.0085 -0.0006 -0.0099 0.0078 -0.8433 -0.0041 0.1800 0.0160 0.0008 -0.0005 0.0053 0.0173 0.0085 ( 48.97%) 0.6998* C 7 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.04%) -0.0005 -0.5296 0.0056 -0.0027 0.0008 0.0069 0.8292 0.0024 -0.1772 0.0062 -0.0001 -0.0001 0.0074 0.0163 0.0086 16. (1.97048) BD ( 1) C 6 - H 11 ( 62.42%) 0.7901* C 6 s( 22.21%)p 3.50( 77.72%)d 0.00( 0.07%) -0.0002 0.4711 0.0119 -0.0015 -0.4525 0.0051 -0.4120 0.0089 -0.6344 0.0109 0.0116 0.0174 0.0143 0.0017 0.0068 ( 37.58%) 0.6130* H 11 s(100.00%) 1.0000 0.0031 17. (1.98991) BD ( 1) C 7 - H 8 ( 61.60%) 0.7848* C 7 s( 24.08%)p 3.15( 75.85%)d 0.00( 0.06%) 0.0000 0.4907 0.0000 -0.0007 -0.8124 0.0078 0.3135 0.0125 -0.0021 -0.0043 -0.0149 0.0002 0.0002 0.0164 -0.0124 ( 38.40%) 0.6197* H 8 s(100.00%) 1.0000 0.0005 18. (1.99109) BD ( 1) C 7 - H 9 ( 61.86%) 0.7865* C 7 s( 24.10%)p 3.15( 75.84%)d 0.00( 0.06%) -0.0000 0.4909 0.0029 -0.0008 0.4645 -0.0039 0.4392 0.0147 0.5911 -0.0070 0.0117 0.0156 0.0153 0.0008 0.0048 ( 38.14%) 0.6176* H 9 s(100.00%) 1.0000 0.0013 19. (1.98799) BD ( 1) C 7 - H 10 ( 61.38%) 0.7834* C 7 s( 23.73%)p 3.21( 76.21%)d 0.00( 0.07%) -0.0001 0.4871 0.0008 -0.0008 0.3511 -0.0053 0.1426 0.0148 -0.7863 0.0022 0.0028 -0.0157 -0.0065 0.0035 0.0185 ( 38.62%) 0.6215* H 10 s(100.00%) 1.0000 0.0013 20. (1.98799) BD ( 1) C 16 - H 17 ( 61.38%) 0.7834* C 16 s( 23.73%)p 3.21( 76.21%)d 0.00( 0.07%) -0.0001 0.4871 0.0008 -0.0008 -0.3511 0.0053 -0.1426 -0.0148 -0.7863 0.0022 0.0028 0.0157 0.0065 0.0035 0.0185 ( 38.62%) 0.6215* H 17 s(100.00%) 1.0000 0.0013 21. (1.98991) BD ( 1) C 16 - H 18 ( 61.60%) 0.7848* C 16 s( 24.08%)p 3.15( 75.85%)d 0.00( 0.06%) 0.0000 0.4907 0.0000 -0.0007 0.8124 -0.0078 -0.3135 -0.0125 -0.0021 -0.0043 -0.0149 -0.0002 -0.0002 0.0164 -0.0124 ( 38.40%) 0.6197* H 18 s(100.00%) 1.0000 0.0005 22. (1.99109) BD ( 1) C 16 - H 19 ( 61.86%) 0.7865* C 16 s( 24.10%)p 3.15( 75.84%)d 0.00( 0.06%) -0.0000 0.4909 0.0029 -0.0008 -0.4645 0.0039 -0.4392 -0.0147 0.5911 -0.0070 0.0117 -0.0156 -0.0153 0.0008 0.0048 ( 38.14%) 0.6176* H 19 s(100.00%) 1.0000 0.0013 23. (1.99919) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 -0.0000 0.0001 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 24. (1.99906) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 25. (1.99901) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99901) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 27. (1.99906) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 28. (1.99919) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 29. (1.99942) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0001 0.0000 0.0005 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 30. (1.99942) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0001 -0.0000 -0.0005 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 31. (0.00491) RY*( 1) C 1 s( 0.62%)p99.99( 93.62%)d 9.28( 5.76%) -0.0000 0.0202 0.0761 0.0034 -0.0165 -0.6338 -0.0122 -0.3686 0.0274 0.6304 0.1156 -0.1557 -0.0852 0.0061 0.1129 32. (0.00240) RY*( 2) C 1 s( 2.72%)p32.82( 89.39%)d 2.89( 7.88%) 0.0000 -0.0064 0.1638 0.0192 0.0076 -0.0765 0.0026 -0.7742 0.0053 -0.5372 0.1225 0.1257 0.0938 0.1938 0.0410 33. (0.00223) RY*( 3) C 1 s( 0.40%)p99.99( 93.14%)d15.98( 6.46%) 0.0000 -0.0054 0.0604 0.0190 -0.0096 0.7354 -0.0068 -0.3963 -0.0021 0.4830 -0.0463 -0.1012 -0.1214 0.1676 -0.0969 34. (0.00061) RY*( 4) C 1 s( 46.24%)p 0.07( 3.21%)d 1.09( 50.55%) 0.0000 0.0003 0.6798 0.0151 0.0002 -0.0519 -0.0144 0.1445 0.0108 -0.0907 -0.1477 0.0934 -0.6824 0.0955 -0.0163 35. (0.00042) RY*( 5) C 1 s( 36.85%)p 0.06( 2.32%)d 1.65( 60.84%) -0.0000 0.0007 0.6065 0.0247 -0.0069 0.0908 0.0014 0.1188 0.0096 0.0255 0.4866 -0.2809 0.4477 -0.2351 -0.1922 36. (0.00033) RY*( 6) C 1 s( 2.83%)p 0.88( 2.48%)d33.41( 94.68%) 0.0000 -0.0005 0.1657 0.0295 0.0135 -0.0540 0.0032 -0.1075 0.0101 -0.1004 -0.7606 -0.5399 0.2293 -0.1551 0.0091 37. (0.00017) RY*( 7) C 1 s( 4.49%)p 0.99( 4.46%)d20.30( 91.05%) 0.0000 -0.0005 0.2117 0.0047 -0.0096 0.0839 -0.0160 0.1765 -0.0147 0.0766 -0.0320 0.0609 0.2907 0.4453 0.7893 38. (0.00009) RY*( 8) C 1 s( 3.24%)p 1.52( 4.92%)d28.35( 91.84%) 39. (0.00004) RY*( 9) C 1 s( 5.31%)p 1.18( 6.28%)d16.66( 88.41%) 40. (0.00001) RY*(10) C 1 s( 97.33%)p 0.00( 0.36%)d 0.02( 2.32%) 41. (0.00408) RY*( 1) C 2 s( 0.38%)p99.99( 90.59%)d23.50( 9.03%) 0.0000 -0.0192 0.0583 0.0084 0.0279 0.9205 0.0005 0.0037 0.0031 0.2402 0.0164 0.0410 0.0192 -0.1667 0.2453 42. (0.00299) RY*( 2) C 2 s( 3.77%)p22.98( 86.73%)d 2.52( 9.50%) 0.0000 -0.0091 0.1929 0.0210 -0.0030 -0.0666 0.0257 0.9021 -0.0088 0.2197 -0.0808 0.0626 -0.2663 0.1009 0.0587 43. (0.00219) RY*( 3) C 2 s( 13.90%)p 6.05( 84.07%)d 0.15( 2.03%) 0.0000 0.0132 0.3718 -0.0258 -0.0080 0.2006 0.0085 0.1253 0.0417 -0.8848 -0.0083 -0.0921 -0.0900 0.0146 0.0586 44. (0.00077) RY*( 4) C 2 s( 78.91%)p 0.17( 13.14%)d 0.10( 7.95%) -0.0000 -0.0016 0.8818 0.1070 -0.0121 -0.0784 -0.0067 -0.2152 0.0077 0.2805 0.0470 0.1073 0.1757 0.0860 -0.1659 45. (0.00015) RY*( 5) C 2 s( 5.62%)p 0.72( 4.02%)d16.08( 90.36%) 0.0000 0.0007 0.0998 0.2150 0.0028 -0.0365 0.0082 -0.1350 -0.0225 0.1416 0.1643 -0.7912 -0.4887 -0.0765 0.0769 46. (0.00009) RY*( 6) C 2 s( 3.00%)p 1.67( 5.02%)d30.66( 91.98%) 47. (0.00002) RY*( 7) C 2 s( 92.09%)p 0.01( 0.92%)d 0.08( 6.99%) 48. (0.00002) RY*( 8) C 2 s( 1.26%)p 2.63( 3.31%)d76.05( 95.44%) 49. (0.00002) RY*( 9) C 2 s( 0.43%)p12.98( 5.58%)d99.99( 93.99%) 50. (0.00001) RY*(10) C 2 s( 0.70%)p 9.71( 6.77%)d99.99( 92.53%) 51. (0.00470) RY*( 1) C 3 s( 0.21%)p99.99( 92.46%)d34.52( 7.33%) -0.0000 -0.0125 0.0442 0.0039 0.0216 0.4705 -0.0003 0.0439 0.0225 0.8368 0.0077 -0.2200 -0.0348 0.0517 -0.1448 52. (0.00305) RY*( 2) C 3 s( 1.92%)p49.91( 96.03%)d 1.06( 2.05%) -0.0000 0.0073 0.1385 -0.0039 0.0319 -0.8360 -0.0062 -0.1494 -0.0244 0.4873 0.0498 -0.0248 0.0049 -0.0722 0.1102 53. (0.00082) RY*( 3) C 3 s( 0.00%)p 1.00( 45.11%)d 1.22( 54.88%) -0.0000 0.0020 0.0004 0.0006 0.0056 -0.1458 0.0227 0.6539 -0.0046 0.0424 -0.7186 -0.0140 0.1602 0.0273 -0.0761 54. (0.00030) RY*( 4) C 3 s( 94.09%)p 0.03( 2.36%)d 0.04( 3.55%) 0.0000 0.0012 0.9638 0.1094 -0.0048 0.1044 -0.0016 0.0896 -0.0180 -0.0658 0.0530 0.1804 0.0014 -0.0100 0.0047 55. (0.00013) RY*( 5) C 3 s( 1.48%)p20.76( 30.64%)d46.00( 67.88%) 0.0000 0.0009 0.1062 0.0590 -0.0162 0.1421 -0.0002 -0.5327 0.0088 -0.0455 -0.4904 -0.3236 0.3078 -0.3563 0.3347 56. (0.00009) RY*( 6) C 3 s( 7.11%)p 2.86( 20.31%)d10.21( 72.58%) 57. (0.00004) RY*( 7) C 3 s( 48.64%)p 0.02( 0.81%)d 1.04( 50.54%) 58. (0.00002) RY*( 8) C 3 s( 4.72%)p 1.58( 7.46%)d18.62( 87.83%) 59. (0.00001) RY*( 9) C 3 s( 41.67%)p 0.01( 0.55%)d 1.39( 57.79%) 60. (0.00000) RY*(10) C 3 s( 0.19%)p22.83( 4.43%)d99.99( 95.38%) 61. (0.00470) RY*( 1) C 4 s( 0.21%)p99.99( 92.46%)d34.52( 7.33%) -0.0000 -0.0125 0.0442 0.0039 -0.0216 -0.4705 0.0003 -0.0439 0.0225 0.8368 0.0077 0.2200 0.0348 0.0517 -0.1448 62. (0.00305) RY*( 2) C 4 s( 1.92%)p49.91( 96.03%)d 1.06( 2.05%) -0.0000 0.0073 0.1385 -0.0039 -0.0319 0.8360 0.0062 0.1494 -0.0244 0.4873 0.0498 0.0248 -0.0049 -0.0722 0.1102 63. (0.00082) RY*( 3) C 4 s( 0.00%)p 1.00( 45.11%)d 1.22( 54.88%) -0.0000 0.0020 0.0004 0.0006 -0.0056 0.1458 -0.0227 -0.6539 -0.0046 0.0424 -0.7186 0.0140 -0.1602 0.0273 -0.0761 64. (0.00030) RY*( 4) C 4 s( 94.09%)p 0.03( 2.36%)d 0.04( 3.55%) 0.0000 0.0012 0.9638 0.1094 0.0048 -0.1044 0.0016 -0.0896 -0.0180 -0.0658 0.0530 -0.1804 -0.0014 -0.0100 0.0047 65. (0.00013) RY*( 5) C 4 s( 1.48%)p20.76( 30.64%)d46.00( 67.88%) 0.0000 0.0009 0.1062 0.0590 0.0162 -0.1421 0.0002 0.5327 0.0088 -0.0455 -0.4904 0.3236 -0.3078 -0.3563 0.3347 66. (0.00009) RY*( 6) C 4 s( 7.11%)p 2.86( 20.31%)d10.21( 72.58%) 67. (0.00004) RY*( 7) C 4 s( 48.64%)p 0.02( 0.81%)d 1.04( 50.54%) 68. (0.00002) RY*( 8) C 4 s( 4.72%)p 1.58( 7.46%)d18.62( 87.83%) 69. (0.00001) RY*( 9) C 4 s( 41.67%)p 0.01( 0.55%)d 1.39( 57.79%) 70. (0.00000) RY*(10) C 4 s( 0.19%)p22.83( 4.43%)d99.99( 95.38%) 71. (0.00408) RY*( 1) C 5 s( 0.38%)p99.99( 90.59%)d23.50( 9.03%) 0.0000 -0.0192 0.0583 0.0084 -0.0279 -0.9205 -0.0005 -0.0037 0.0031 0.2402 0.0164 -0.0410 -0.0192 -0.1667 0.2453 72. (0.00299) RY*( 2) C 5 s( 3.77%)p22.98( 86.73%)d 2.52( 9.50%) 0.0000 -0.0091 0.1929 0.0210 0.0030 0.0666 -0.0257 -0.9021 -0.0088 0.2197 -0.0808 -0.0626 0.2663 0.1009 0.0587 73. (0.00219) RY*( 3) C 5 s( 13.90%)p 6.05( 84.07%)d 0.15( 2.03%) 0.0000 0.0132 0.3718 -0.0258 0.0080 -0.2006 -0.0085 -0.1253 0.0417 -0.8848 -0.0083 0.0921 0.0900 0.0146 0.0586 74. (0.00077) RY*( 4) C 5 s( 78.91%)p 0.17( 13.14%)d 0.10( 7.95%) -0.0000 -0.0016 0.8818 0.1070 0.0121 0.0784 0.0067 0.2152 0.0077 0.2805 0.0470 -0.1073 -0.1757 0.0860 -0.1659 75. (0.00015) RY*( 5) C 5 s( 5.62%)p 0.72( 4.02%)d16.08( 90.36%) 0.0000 0.0007 0.0998 0.2150 -0.0028 0.0365 -0.0082 0.1350 -0.0225 0.1416 0.1643 0.7912 0.4887 -0.0765 0.0769 76. (0.00009) RY*( 6) C 5 s( 3.00%)p 1.67( 5.02%)d30.66( 91.98%) 77. (0.00002) RY*( 7) C 5 s( 92.09%)p 0.01( 0.92%)d 0.08( 6.99%) 78. (0.00002) RY*( 8) C 5 s( 1.26%)p 2.63( 3.31%)d76.05( 95.44%) 79. (0.00002) RY*( 9) C 5 s( 0.43%)p12.98( 5.58%)d99.99( 93.99%) 80. (0.00001) RY*(10) C 5 s( 0.70%)p 9.71( 6.77%)d99.99( 92.53%) 81. (0.00491) RY*( 1) C 6 s( 0.62%)p99.99( 93.62%)d 9.28( 5.76%) -0.0000 0.0202 0.0761 0.0034 0.0165 0.6338 0.0122 0.3686 0.0274 0.6304 0.1156 0.1557 0.0852 0.0061 0.1129 82. (0.00240) RY*( 2) C 6 s( 2.72%)p32.82( 89.39%)d 2.89( 7.88%) 0.0000 -0.0064 0.1638 0.0192 -0.0076 0.0765 -0.0026 0.7742 0.0053 -0.5372 0.1225 -0.1257 -0.0938 0.1938 0.0410 83. (0.00223) RY*( 3) C 6 s( 0.40%)p99.99( 93.14%)d15.98( 6.46%) 0.0000 -0.0054 0.0604 0.0190 0.0096 -0.7354 0.0068 0.3963 -0.0021 0.4830 -0.0463 0.1012 0.1214 0.1676 -0.0969 84. (0.00061) RY*( 4) C 6 s( 46.24%)p 0.07( 3.21%)d 1.09( 50.55%) 0.0000 0.0003 0.6798 0.0151 -0.0002 0.0519 0.0144 -0.1445 0.0108 -0.0907 -0.1477 -0.0934 0.6824 0.0955 -0.0163 85. (0.00042) RY*( 5) C 6 s( 36.85%)p 0.06( 2.32%)d 1.65( 60.84%) -0.0000 0.0007 0.6065 0.0247 0.0069 -0.0908 -0.0014 -0.1188 0.0096 0.0255 0.4866 0.2809 -0.4477 -0.2351 -0.1922 86. (0.00033) RY*( 6) C 6 s( 2.83%)p 0.88( 2.48%)d33.41( 94.68%) 0.0000 -0.0005 0.1657 0.0295 -0.0135 0.0540 -0.0032 0.1075 0.0101 -0.1004 -0.7606 0.5399 -0.2293 -0.1551 0.0091 87. (0.00017) RY*( 7) C 6 s( 4.49%)p 0.99( 4.46%)d20.30( 91.05%) 0.0000 -0.0005 0.2117 0.0047 0.0096 -0.0839 0.0160 -0.1765 -0.0147 0.0766 -0.0320 -0.0609 -0.2907 0.4453 0.7893 88. (0.00009) RY*( 8) C 6 s( 3.24%)p 1.52( 4.92%)d28.35( 91.84%) 89. (0.00004) RY*( 9) C 6 s( 5.31%)p 1.18( 6.28%)d16.66( 88.41%) 90. (0.00001) RY*(10) C 6 s( 97.33%)p 0.00( 0.36%)d 0.02( 2.32%) 91. (0.00207) RY*( 1) C 7 s( 0.82%)p99.99( 87.40%)d14.35( 11.78%) -0.0000 -0.0053 0.0904 0.0034 -0.0173 -0.9086 0.0028 0.1428 0.0035 0.1662 0.3230 -0.0591 -0.0430 -0.0252 0.0864 92. (0.00171) RY*( 2) C 7 s( 3.22%)p24.79( 79.83%)d 5.26( 16.95%) -0.0000 -0.0066 0.1793 0.0034 -0.0027 -0.1508 -0.0011 -0.0348 -0.0156 -0.8798 0.0901 0.1070 0.3552 -0.0778 -0.1330 93. (0.00049) RY*( 3) C 7 s( 45.80%)p 1.03( 47.03%)d 0.16( 7.17%) 0.0000 -0.0113 0.6767 0.0010 0.0047 0.0935 -0.0137 0.6758 0.0016 0.0681 -0.2279 0.0900 -0.0637 0.0199 -0.0849 94. (0.00014) RY*( 4) C 7 s( 45.12%)p 1.09( 49.31%)d 0.12( 5.57%) -0.0000 0.0144 0.6490 0.1724 0.0024 -0.0605 0.0083 -0.6964 0.0028 0.0665 -0.1215 -0.0420 -0.1870 0.0440 0.0478 95. (0.00006) RY*( 5) C 7 s( 0.07%)p99.99( 17.83%)d99.99( 82.10%) 96. (0.00001) RY*( 6) C 7 s( 6.20%)p 2.57( 15.93%)d12.56( 77.86%) 97. (0.00001) RY*( 7) C 7 s( 0.24%)p 1.61( 0.38%)d99.99( 99.38%) 98. (0.00001) RY*( 8) C 7 s( 0.99%)p 0.49( 0.49%)d99.37( 98.52%) 99. (0.00000) RY*( 9) C 7 s( 97.45%)p 0.01( 1.39%)d 0.01( 1.16%) 100. (0.00001) RY*(10) C 7 s( 0.13%)p 4.59( 0.60%)d99.99( 99.27%) 101. (0.00092) RY*( 1) H 8 s(100.00%) -0.0005 1.0000 102. (0.00112) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 103. (0.00113) RY*( 1) H 10 s(100.00%) -0.0013 1.0000 104. (0.00185) RY*( 1) H 11 s(100.00%) -0.0031 1.0000 105. (0.00099) RY*( 1) H 12 s(100.00%) -0.0019 1.0000 106. (0.00098) RY*( 1) H 13 s(100.00%) -0.0016 1.0000 107. (0.00098) RY*( 1) H 14 s(100.00%) -0.0016 1.0000 108. (0.00099) RY*( 1) H 15 s(100.00%) -0.0019 1.0000 109. (0.00207) RY*( 1) C 16 s( 0.82%)p99.99( 87.40%)d14.35( 11.78%) 0.0000 -0.0053 0.0904 0.0034 0.0173 0.9086 -0.0028 -0.1428 0.0035 0.1662 0.3230 0.0591 0.0430 -0.0252 0.0864 110. (0.00171) RY*( 2) C 16 s( 3.22%)p24.79( 79.83%)d 5.26( 16.95%) 0.0000 -0.0066 0.1793 0.0034 0.0027 0.1508 0.0011 0.0348 -0.0156 -0.8798 0.0901 -0.1070 -0.3552 -0.0778 -0.1330 111. (0.00049) RY*( 3) C 16 s( 45.80%)p 1.03( 47.03%)d 0.16( 7.17%) -0.0000 -0.0113 0.6767 0.0010 -0.0047 -0.0935 0.0137 -0.6758 0.0016 0.0681 -0.2279 -0.0900 0.0637 0.0199 -0.0849 112. (0.00014) RY*( 4) C 16 s( 45.12%)p 1.09( 49.31%)d 0.12( 5.57%) -0.0000 0.0144 0.6490 0.1724 -0.0024 0.0605 -0.0083 0.6964 0.0028 0.0665 -0.1215 0.0420 0.1870 0.0440 0.0478 113. (0.00006) RY*( 5) C 16 s( 0.07%)p99.99( 17.83%)d99.99( 82.10%) 114. (0.00001) RY*( 6) C 16 s( 6.20%)p 2.57( 15.93%)d12.56( 77.86%) 115. (0.00001) RY*( 7) C 16 s( 0.24%)p 1.61( 0.38%)d99.99( 99.38%) 116. (0.00001) RY*( 8) C 16 s( 0.99%)p 0.49( 0.49%)d99.37( 98.52%) 117. (0.00000) RY*( 9) C 16 s( 97.45%)p 0.01( 1.39%)d 0.01( 1.16%) 118. (0.00001) RY*(10) C 16 s( 0.13%)p 4.59( 0.60%)d99.99( 99.27%) 119. (0.00113) RY*( 1) H 17 s(100.00%) -0.0013 1.0000 120. (0.00092) RY*( 1) H 18 s(100.00%) -0.0005 1.0000 121. (0.00112) RY*( 1) H 19 s(100.00%) -0.0013 1.0000 122. (0.00185) RY*( 1) H 20 s(100.00%) -0.0031 1.0000 123. (0.02323) BD*( 1) C 1 - C 2 ( 49.04%) 0.7003* C 1 s( 25.84%)p 2.87( 74.11%)d 0.00( 0.05%) -0.0001 -0.5083 0.0064 -0.0002 -0.3968 -0.0244 -0.1399 -0.0093 -0.7506 0.0035 -0.0030 -0.0159 -0.0051 -0.0037 -0.0143 ( 50.96%) -0.7138* C 2 s( 32.50%)p 2.08( 67.46%)d 0.00( 0.04%) -0.0000 -0.5700 -0.0080 -0.0009 0.3717 -0.0262 0.0952 -0.0031 0.7256 0.0146 -0.0025 -0.0139 -0.0047 -0.0064 -0.0117 124. (0.02637) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 26.36%)p 2.79( 73.60%)d 0.00( 0.04%) 0.0002 0.5134 -0.0005 0.0010 -0.7979 0.0062 0.3141 0.0029 0.0154 -0.0203 -0.0126 -0.0016 0.0005 0.0125 -0.0096 ( 50.00%) -0.7071* C 6 s( 26.36%)p 2.79( 73.60%)d 0.00( 0.04%) 0.0002 0.5134 -0.0005 0.0010 0.7979 -0.0062 -0.3141 -0.0029 0.0154 -0.0203 -0.0126 0.0016 -0.0005 0.0125 -0.0096 125. (0.01768) BD*( 1) C 1 - C 16 ( 48.97%) 0.6998* C 1 s( 25.56%)p 2.91( 74.40%)d 0.00( 0.04%) -0.0001 -0.5055 0.0085 -0.0006 0.0099 -0.0078 0.8433 0.0041 0.1800 0.0160 0.0008 0.0005 -0.0053 0.0173 0.0085 ( 51.03%) -0.7144* C 16 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.04%) -0.0005 -0.5296 0.0056 -0.0027 -0.0008 -0.0069 -0.8292 -0.0024 -0.1772 0.0062 -0.0001 0.0001 -0.0074 0.0163 0.0086 126. (0.01781) BD*( 1) C 1 - H 20 ( 37.58%) 0.6130* C 1 s( 22.21%)p 3.50( 77.72%)d 0.00( 0.07%) 0.0002 -0.4711 -0.0119 0.0015 -0.4525 0.0051 -0.4120 0.0089 0.6344 -0.0109 -0.0116 0.0174 0.0143 -0.0017 -0.0068 ( 62.42%) -0.7901* H 20 s(100.00%) -1.0000 -0.0031 127. (0.01346) BD*( 1) C 2 - C 3 ( 50.31%) 0.7093* C 2 s( 37.81%)p 1.64( 62.15%)d 0.00( 0.04%) 0.0000 0.6146 -0.0187 0.0027 -0.3963 0.0115 0.1195 0.0028 0.6695 0.0426 -0.0019 -0.0155 0.0030 0.0061 0.0105 ( 49.69%) -0.7049* C 3 s( 37.75%)p 1.65( 62.21%)d 0.00( 0.04%) -0.0000 0.6143 -0.0133 0.0007 0.4096 0.0375 0.0060 -0.0007 -0.6730 -0.0049 0.0000 -0.0128 0.0007 0.0042 0.0135 128. (0.08927) BD*( 2) C 2 - C 3 ( 50.90%) 0.7135* C 2 s( 0.06%)p99.99( 99.87%)d 1.12( 0.07%) -0.0001 -0.0245 0.0001 -0.0002 0.0042 0.0010 0.9876 -0.0235 -0.1510 -0.0036 -0.0139 0.0015 0.0213 -0.0020 -0.0046 ( 49.10%) -0.7007* C 3 s( 0.12%)p99.99( 99.82%)d 0.47( 0.06%) -0.0000 -0.0350 0.0021 0.0000 -0.0528 -0.0013 0.9960 -0.0196 -0.0553 0.0038 0.0088 0.0000 -0.0220 0.0012 0.0032 129. (0.01333) BD*( 1) C 2 - H 15 ( 38.49%) 0.6204* C 2 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.06%) 0.0003 -0.5437 -0.0081 0.0031 -0.8388 0.0082 -0.0094 -0.0035 0.0041 -0.0021 0.0005 -0.0007 -0.0001 -0.0212 0.0116 ( 61.51%) -0.7843* H 15 s(100.00%) -1.0000 -0.0019 130. (0.02020) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 32.64%)p 2.06( 67.31%)d 0.00( 0.04%) -0.0001 0.5714 -0.0012 0.0008 -0.8191 -0.0107 -0.0222 0.0013 0.0218 0.0328 0.0013 0.0010 0.0006 0.0187 -0.0084 ( 50.00%) -0.7071* C 4 s( 32.64%)p 2.06( 67.31%)d 0.00( 0.04%) -0.0001 0.5714 -0.0012 0.0008 0.8191 0.0107 0.0222 -0.0013 0.0218 0.0328 0.0013 -0.0010 -0.0006 0.0187 -0.0084 131. (0.01318) BD*( 1) C 3 - H 14 ( 38.25%) 0.6184* C 3 s( 29.45%)p 2.39( 70.50%)d 0.00( 0.06%) 0.0003 -0.5425 -0.0120 0.0013 -0.3954 0.0061 -0.0808 0.0005 -0.7361 0.0123 -0.0015 -0.0163 -0.0032 -0.0052 -0.0156 ( 61.75%) -0.7858* H 14 s(100.00%) -1.0000 -0.0016 132. (0.01346) BD*( 1) C 4 - C 5 ( 49.69%) 0.7049* C 4 s( 37.75%)p 1.65( 62.21%)d 0.00( 0.04%) 0.0000 -0.6143 0.0133 -0.0007 0.4096 0.0375 0.0060 -0.0007 0.6730 0.0049 -0.0000 -0.0128 0.0007 -0.0042 -0.0135 ( 50.31%) -0.7093* C 5 s( 37.81%)p 1.64( 62.15%)d 0.00( 0.04%) -0.0000 -0.6146 0.0187 -0.0027 -0.3963 0.0115 0.1195 0.0028 -0.6695 -0.0426 0.0019 -0.0155 0.0030 -0.0061 -0.0105 133. (0.08927) BD*( 2) C 4 - C 5 ( 49.10%) 0.7007* C 4 s( 0.12%)p99.99( 99.82%)d 0.47( 0.06%) -0.0000 -0.0350 0.0021 0.0000 0.0528 0.0013 -0.9960 0.0196 -0.0553 0.0038 0.0088 -0.0000 0.0220 0.0012 0.0032 ( 50.90%) -0.7135* C 5 s( 0.06%)p99.99( 99.87%)d 1.12( 0.07%) -0.0001 -0.0245 0.0001 -0.0002 -0.0042 -0.0010 -0.9876 0.0235 -0.1510 -0.0036 -0.0139 -0.0015 -0.0213 -0.0020 -0.0046 134. (0.01318) BD*( 1) C 4 - H 13 ( 38.25%) 0.6184* C 4 s( 29.45%)p 2.39( 70.50%)d 0.00( 0.06%) 0.0003 -0.5425 -0.0120 0.0013 0.3954 -0.0061 0.0808 -0.0005 -0.7361 0.0123 -0.0015 0.0163 0.0032 -0.0052 -0.0156 ( 61.75%) -0.7858* H 13 s(100.00%) -1.0000 -0.0016 135. (0.02323) BD*( 1) C 5 - C 6 ( 50.96%) 0.7138* C 5 s( 32.50%)p 2.08( 67.46%)d 0.00( 0.04%) 0.0000 0.5700 0.0080 0.0009 0.3717 -0.0262 0.0952 -0.0031 -0.7256 -0.0146 0.0025 -0.0139 -0.0047 0.0064 0.0117 ( 49.04%) -0.7003* C 6 s( 25.84%)p 2.87( 74.11%)d 0.00( 0.05%) 0.0001 0.5083 -0.0064 0.0002 -0.3968 -0.0244 -0.1399 -0.0093 0.7506 -0.0035 0.0030 -0.0159 -0.0051 0.0037 0.0143 136. (0.01333) BD*( 1) C 5 - H 12 ( 38.49%) 0.6204* C 5 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.06%) -0.0003 0.5437 0.0081 -0.0031 -0.8388 0.0082 -0.0094 -0.0035 -0.0041 0.0021 -0.0005 -0.0007 -0.0001 0.0212 -0.0116 ( 61.51%) -0.7843* H 12 s(100.00%) 1.0000 0.0019 137. (0.01768) BD*( 1) C 6 - C 7 ( 48.97%) 0.6998* C 6 s( 25.56%)p 2.91( 74.40%)d 0.00( 0.04%) 0.0001 0.5055 -0.0085 0.0006 0.0099 -0.0078 0.8433 0.0041 -0.1800 -0.0160 -0.0008 0.0005 -0.0053 -0.0173 -0.0085 ( 51.03%) -0.7144* C 7 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.04%) 0.0005 0.5296 -0.0056 0.0027 -0.0008 -0.0069 -0.8292 -0.0024 0.1772 -0.0062 0.0001 0.0001 -0.0074 -0.0163 -0.0086 138. (0.01781) BD*( 1) C 6 - H 11 ( 37.58%) 0.6130* C 6 s( 22.21%)p 3.50( 77.72%)d 0.00( 0.07%) 0.0002 -0.4711 -0.0119 0.0015 0.4525 -0.0051 0.4120 -0.0089 0.6344 -0.0109 -0.0116 -0.0174 -0.0143 -0.0017 -0.0068 ( 62.42%) -0.7901* H 11 s(100.00%) -1.0000 -0.0031 139. (0.00513) BD*( 1) C 7 - H 8 ( 38.40%) 0.6197* C 7 s( 24.08%)p 3.15( 75.85%)d 0.00( 0.06%) -0.0000 -0.4907 -0.0000 0.0007 0.8124 -0.0078 -0.3135 -0.0125 0.0021 0.0043 0.0149 -0.0002 -0.0002 -0.0164 0.0124 ( 61.60%) -0.7848* H 8 s(100.00%) -1.0000 -0.0005 140. (0.00762) BD*( 1) C 7 - H 9 ( 38.14%) 0.6176* C 7 s( 24.10%)p 3.15( 75.84%)d 0.00( 0.06%) 0.0000 -0.4909 -0.0029 0.0008 -0.4645 0.0039 -0.4392 -0.0147 -0.5911 0.0070 -0.0117 -0.0156 -0.0153 -0.0008 -0.0048 ( 61.86%) -0.7865* H 9 s(100.00%) -1.0000 -0.0013 141. (0.00761) BD*( 1) C 7 - H 10 ( 38.62%) 0.6215* C 7 s( 23.73%)p 3.21( 76.21%)d 0.00( 0.07%) 0.0001 -0.4871 -0.0008 0.0008 -0.3511 0.0053 -0.1426 -0.0148 0.7863 -0.0022 -0.0028 0.0157 0.0065 -0.0035 -0.0185 ( 61.38%) -0.7834* H 10 s(100.00%) -1.0000 -0.0013 142. (0.00761) BD*( 1) C 16 - H 17 ( 38.62%) 0.6215* C 16 s( 23.73%)p 3.21( 76.21%)d 0.00( 0.07%) 0.0001 -0.4871 -0.0008 0.0008 0.3511 -0.0053 0.1426 0.0148 0.7863 -0.0022 -0.0028 -0.0157 -0.0065 -0.0035 -0.0185 ( 61.38%) -0.7834* H 17 s(100.00%) -1.0000 -0.0013 143. (0.00513) BD*( 1) C 16 - H 18 ( 38.40%) 0.6197* C 16 s( 24.08%)p 3.15( 75.85%)d 0.00( 0.06%) -0.0000 -0.4907 -0.0000 0.0007 -0.8124 0.0078 0.3135 0.0125 0.0021 0.0043 0.0149 0.0002 0.0002 -0.0164 0.0124 ( 61.60%) -0.7848* H 18 s(100.00%) -1.0000 -0.0005 144. (0.00762) BD*( 1) C 16 - H 19 ( 38.14%) 0.6176* C 16 s( 24.10%)p 3.15( 75.84%)d 0.00( 0.06%) 0.0000 -0.4909 -0.0029 0.0008 0.4645 -0.0039 0.4392 0.0147 -0.5911 0.0070 -0.0117 0.0156 0.0153 -0.0008 -0.0048 ( 61.86%) -0.7865* H 19 s(100.00%) -1.0000 -0.0013 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 29.2 17.7 30.9 19.5 1.9 154.2 194.9 3.6 5. BD ( 1) C 2 - C 3 31.2 172.2 29.6 162.4 5.2 146.6 0.7 5.0 6. BD ( 2) C 2 - C 3 31.2 172.2 80.9 269.7 86.0 87.0 273.2 87.0 8. BD ( 1) C 3 - C 4 90.0 181.6 86.2 181.4 3.8 86.2 1.4 3.8 10. BD ( 1) C 4 - C 5 148.8 172.2 146.6 180.7 5.0 29.6 342.4 5.2 11. BD ( 2) C 4 - C 5 148.8 172.2 87.0 93.2 87.0 80.9 89.7 86.0 13. BD ( 1) C 5 - C 6 150.8 17.7 154.2 14.9 3.6 30.9 199.5 1.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 51. RY*( 1) C 3 0.65 1.85 0.031 1. BD ( 1) C 1 - C 2 / 52. RY*( 2) C 3 1.89 1.33 0.045 1. BD ( 1) C 1 - C 2 / 83. RY*( 3) C 6 0.62 1.47 0.027 1. BD ( 1) C 1 - C 2 /110. RY*( 2) C 16 0.70 1.58 0.030 1. BD ( 1) C 1 - C 2 /124. BD*( 1) C 1 - C 6 0.74 0.98 0.024 1. BD ( 1) C 1 - C 2 /125. BD*( 1) C 1 - C 16 0.64 0.98 0.022 1. BD ( 1) C 1 - C 2 /126. BD*( 1) C 1 - H 20 0.73 1.05 0.025 1. BD ( 1) C 1 - C 2 /127. BD*( 1) C 2 - C 3 2.20 1.27 0.047 1. BD ( 1) C 1 - C 2 /131. BD*( 1) C 3 - H 14 3.23 1.08 0.053 1. BD ( 1) C 1 - C 2 /138. BD*( 1) C 6 - H 11 1.28 1.05 0.033 1. BD ( 1) C 1 - C 2 /142. BD*( 1) C 16 - H 17 1.69 1.05 0.038 2. BD ( 1) C 1 - C 6 / 91. RY*( 1) C 7 0.92 1.48 0.033 2. BD ( 1) C 1 - C 6 /109. RY*( 1) C 16 0.92 1.48 0.033 2. BD ( 1) C 1 - C 6 /123. BD*( 1) C 1 - C 2 0.93 1.00 0.027 2. BD ( 1) C 1 - C 6 /125. BD*( 1) C 1 - C 16 0.70 0.95 0.023 2. BD ( 1) C 1 - C 6 /126. BD*( 1) C 1 - H 20 0.55 1.03 0.021 2. BD ( 1) C 1 - C 6 /129. BD*( 1) C 2 - H 15 1.95 1.05 0.041 2. BD ( 1) C 1 - C 6 /135. BD*( 1) C 5 - C 6 0.93 1.00 0.027 2. BD ( 1) C 1 - C 6 /136. BD*( 1) C 5 - H 12 1.95 1.05 0.041 2. BD ( 1) C 1 - C 6 /137. BD*( 1) C 6 - C 7 0.70 0.95 0.023 2. BD ( 1) C 1 - C 6 /138. BD*( 1) C 6 - H 11 0.55 1.03 0.021 2. BD ( 1) C 1 - C 6 /139. BD*( 1) C 7 - H 8 1.33 1.03 0.033 2. BD ( 1) C 1 - C 6 /143. BD*( 1) C 16 - H 18 1.33 1.03 0.033 3. BD ( 1) C 1 - C 16 / 42. RY*( 2) C 2 1.14 1.40 0.036 3. BD ( 1) C 1 - C 16 / 81. RY*( 1) C 6 0.80 1.67 0.033 3. BD ( 1) C 1 - C 16 / 82. RY*( 2) C 6 0.61 1.48 0.027 3. BD ( 1) C 1 - C 16 /123. BD*( 1) C 1 - C 2 0.92 1.00 0.027 3. BD ( 1) C 1 - C 16 /124. BD*( 1) C 1 - C 6 0.73 0.95 0.023 3. BD ( 1) C 1 - C 16 /126. BD*( 1) C 1 - H 20 0.64 1.03 0.023 3. BD ( 1) C 1 - C 16 /127. BD*( 1) C 2 - C 3 0.54 1.24 0.023 3. BD ( 1) C 1 - C 16 /128. BD*( 2) C 2 - C 3 2.96 0.64 0.039 3. BD ( 1) C 1 - C 16 /137. BD*( 1) C 6 - C 7 1.80 0.95 0.037 4. BD ( 1) C 1 - H 20 / 82. RY*( 2) C 6 0.51 1.39 0.024 4. BD ( 1) C 1 - H 20 /110. RY*( 2) C 16 0.54 1.46 0.025 4. BD ( 1) C 1 - H 20 /127. BD*( 1) C 2 - C 3 2.18 1.15 0.045 4. BD ( 1) C 1 - H 20 /128. BD*( 2) C 2 - C 3 1.64 0.54 0.027 4. BD ( 1) C 1 - H 20 /135. BD*( 1) C 5 - C 6 2.75 0.91 0.045 4. BD ( 1) C 1 - H 20 /144. BD*( 1) C 16 - H 19 2.70 0.94 0.045 5. BD ( 1) C 2 - C 3 / 31. RY*( 1) C 1 1.02 1.81 0.039 5. BD ( 1) C 2 - C 3 / 33. RY*( 3) C 1 0.98 1.59 0.035 5. BD ( 1) C 2 - C 3 / 61. RY*( 1) C 4 0.70 1.97 0.033 5. BD ( 1) C 2 - C 3 / 62. RY*( 2) C 4 1.09 1.45 0.036 5. BD ( 1) C 2 - C 3 /123. BD*( 1) C 1 - C 2 1.73 1.14 0.040 5. BD ( 1) C 2 - C 3 /126. BD*( 1) C 1 - H 20 0.56 1.17 0.023 5. BD ( 1) C 2 - C 3 /129. BD*( 1) C 2 - H 15 1.47 1.20 0.037 5. BD ( 1) C 2 - C 3 /130. BD*( 1) C 3 - C 4 2.27 1.22 0.047 5. BD ( 1) C 2 - C 3 /131. BD*( 1) C 3 - H 14 1.76 1.20 0.041 5. BD ( 1) C 2 - C 3 /134. BD*( 1) C 4 - H 13 1.49 1.20 0.038 6. BD ( 2) C 2 - C 3 / 63. RY*( 3) C 4 0.97 1.60 0.036 6. BD ( 2) C 2 - C 3 /125. BD*( 1) C 1 - C 16 3.01 0.64 0.040 6. BD ( 2) C 2 - C 3 /126. BD*( 1) C 1 - H 20 1.29 0.71 0.027 6. BD ( 2) C 2 - C 3 /133. BD*( 2) C 4 - C 5 13.02 0.32 0.058 6. BD ( 2) C 2 - C 3 /142. BD*( 1) C 16 - H 17 0.55 0.71 0.018 7. BD ( 1) C 2 - H 15 / 31. RY*( 1) C 1 0.62 1.61 0.028 7. BD ( 1) C 2 - H 15 / 51. RY*( 1) C 3 1.28 1.76 0.042 7. BD ( 1) C 2 - H 15 /124. BD*( 1) C 1 - C 6 2.16 0.89 0.039 7. BD ( 1) C 2 - H 15 /127. BD*( 1) C 2 - C 3 1.41 1.18 0.036 7. BD ( 1) C 2 - H 15 /130. BD*( 1) C 3 - C 4 4.77 1.01 0.062 8. BD ( 1) C 3 - C 4 / 41. RY*( 1) C 2 1.12 1.88 0.041 8. BD ( 1) C 3 - C 4 / 43. RY*( 3) C 2 1.07 1.38 0.035 8. BD ( 1) C 3 - C 4 / 71. RY*( 1) C 5 1.12 1.88 0.041 8. BD ( 1) C 3 - C 4 / 73. RY*( 3) C 5 1.07 1.38 0.035 8. BD ( 1) C 3 - C 4 /127. BD*( 1) C 2 - C 3 2.57 1.30 0.052 8. BD ( 1) C 3 - C 4 /129. BD*( 1) C 2 - H 15 3.07 1.12 0.052 8. BD ( 1) C 3 - C 4 /131. BD*( 1) C 3 - H 14 0.56 1.11 0.022 8. BD ( 1) C 3 - C 4 /132. BD*( 1) C 4 - C 5 2.57 1.30 0.052 8. BD ( 1) C 3 - C 4 /134. BD*( 1) C 4 - H 13 0.56 1.11 0.022 8. BD ( 1) C 3 - C 4 /136. BD*( 1) C 5 - H 12 3.07 1.12 0.052 9. BD ( 1) C 3 - H 14 / 41. RY*( 1) C 2 1.29 1.76 0.043 9. BD ( 1) C 3 - H 14 / 61. RY*( 1) C 4 0.85 1.76 0.035 9. BD ( 1) C 3 - H 14 /123. BD*( 1) C 1 - C 2 4.92 0.94 0.061 9. BD ( 1) C 3 - H 14 /127. BD*( 1) C 2 - C 3 1.67 1.18 0.040 9. BD ( 1) C 3 - H 14 /132. BD*( 1) C 4 - C 5 2.56 1.18 0.049 10. BD ( 1) C 4 - C 5 / 51. RY*( 1) C 3 0.70 1.97 0.033 10. BD ( 1) C 4 - C 5 / 52. RY*( 2) C 3 1.09 1.45 0.036 10. BD ( 1) C 4 - C 5 / 81. RY*( 1) C 6 1.02 1.81 0.039 10. BD ( 1) C 4 - C 5 / 83. RY*( 3) C 6 0.98 1.59 0.035 10. BD ( 1) C 4 - C 5 /130. BD*( 1) C 3 - C 4 2.27 1.22 0.047 10. BD ( 1) C 4 - C 5 /131. BD*( 1) C 3 - H 14 1.49 1.20 0.038 10. BD ( 1) C 4 - C 5 /134. BD*( 1) C 4 - H 13 1.76 1.20 0.041 10. BD ( 1) C 4 - C 5 /135. BD*( 1) C 5 - C 6 1.73 1.14 0.040 10. BD ( 1) C 4 - C 5 /136. BD*( 1) C 5 - H 12 1.47 1.20 0.037 10. BD ( 1) C 4 - C 5 /138. BD*( 1) C 6 - H 11 0.56 1.17 0.023 11. BD ( 2) C 4 - C 5 / 53. RY*( 3) C 3 0.97 1.60 0.036 11. BD ( 2) C 4 - C 5 /128. BD*( 2) C 2 - C 3 13.02 0.32 0.058 11. BD ( 2) C 4 - C 5 /137. BD*( 1) C 6 - C 7 3.01 0.64 0.040 11. BD ( 2) C 4 - C 5 /138. BD*( 1) C 6 - H 11 1.29 0.71 0.027 11. BD ( 2) C 4 - C 5 /141. BD*( 1) C 7 - H 10 0.55 0.71 0.018 12. BD ( 1) C 4 - H 13 / 51. RY*( 1) C 3 0.85 1.76 0.035 12. BD ( 1) C 4 - H 13 / 71. RY*( 1) C 5 1.29 1.76 0.043 12. BD ( 1) C 4 - H 13 /127. BD*( 1) C 2 - C 3 2.56 1.18 0.049 12. BD ( 1) C 4 - H 13 /132. BD*( 1) C 4 - C 5 1.67 1.18 0.040 12. BD ( 1) C 4 - H 13 /135. BD*( 1) C 5 - C 6 4.92 0.94 0.061 13. BD ( 1) C 5 - C 6 / 33. RY*( 3) C 1 0.62 1.47 0.027 13. BD ( 1) C 5 - C 6 / 61. RY*( 1) C 4 0.65 1.85 0.031 13. BD ( 1) C 5 - C 6 / 62. RY*( 2) C 4 1.89 1.33 0.045 13. BD ( 1) C 5 - C 6 / 92. RY*( 2) C 7 0.70 1.58 0.030 13. BD ( 1) C 5 - C 6 /124. BD*( 1) C 1 - C 6 0.74 0.98 0.024 13. BD ( 1) C 5 - C 6 /126. BD*( 1) C 1 - H 20 1.28 1.05 0.033 13. BD ( 1) C 5 - C 6 /132. BD*( 1) C 4 - C 5 2.20 1.27 0.047 13. BD ( 1) C 5 - C 6 /134. BD*( 1) C 4 - H 13 3.23 1.08 0.053 13. BD ( 1) C 5 - C 6 /137. BD*( 1) C 6 - C 7 0.64 0.98 0.022 13. BD ( 1) C 5 - C 6 /138. BD*( 1) C 6 - H 11 0.73 1.05 0.025 13. BD ( 1) C 5 - C 6 /141. BD*( 1) C 7 - H 10 1.69 1.05 0.038 14. BD ( 1) C 5 - H 12 / 61. RY*( 1) C 4 1.28 1.76 0.042 14. BD ( 1) C 5 - H 12 / 81. RY*( 1) C 6 0.62 1.61 0.028 14. BD ( 1) C 5 - H 12 /124. BD*( 1) C 1 - C 6 2.16 0.89 0.039 14. BD ( 1) C 5 - H 12 /130. BD*( 1) C 3 - C 4 4.77 1.01 0.062 14. BD ( 1) C 5 - H 12 /132. BD*( 1) C 4 - C 5 1.41 1.18 0.036 15. BD ( 1) C 6 - C 7 / 31. RY*( 1) C 1 0.80 1.67 0.033 15. BD ( 1) C 6 - C 7 / 32. RY*( 2) C 1 0.61 1.48 0.027 15. BD ( 1) C 6 - C 7 / 72. RY*( 2) C 5 1.14 1.40 0.036 15. BD ( 1) C 6 - C 7 /124. BD*( 1) C 1 - C 6 0.73 0.95 0.023 15. BD ( 1) C 6 - C 7 /125. BD*( 1) C 1 - C 16 1.80 0.95 0.037 15. BD ( 1) C 6 - C 7 /132. BD*( 1) C 4 - C 5 0.54 1.24 0.023 15. BD ( 1) C 6 - C 7 /133. BD*( 2) C 4 - C 5 2.96 0.64 0.039 15. BD ( 1) C 6 - C 7 /135. BD*( 1) C 5 - C 6 0.92 1.00 0.027 15. BD ( 1) C 6 - C 7 /138. BD*( 1) C 6 - H 11 0.64 1.03 0.023 16. BD ( 1) C 6 - H 11 / 32. RY*( 2) C 1 0.51 1.39 0.024 16. BD ( 1) C 6 - H 11 / 92. RY*( 2) C 7 0.54 1.46 0.025 16. BD ( 1) C 6 - H 11 /123. BD*( 1) C 1 - C 2 2.75 0.91 0.045 16. BD ( 1) C 6 - H 11 /132. BD*( 1) C 4 - C 5 2.18 1.15 0.045 16. BD ( 1) C 6 - H 11 /133. BD*( 2) C 4 - C 5 1.64 0.54 0.027 16. BD ( 1) C 6 - H 11 /140. BD*( 1) C 7 - H 9 2.70 0.94 0.045 17. BD ( 1) C 7 - H 8 /124. BD*( 1) C 1 - C 6 2.99 0.87 0.046 18. BD ( 1) C 7 - H 9 / 82. RY*( 2) C 6 0.54 1.40 0.025 18. BD ( 1) C 7 - H 9 /138. BD*( 1) C 6 - H 11 2.34 0.94 0.042 19. BD ( 1) C 7 - H 10 /135. BD*( 1) C 5 - C 6 2.74 0.92 0.045 20. BD ( 1) C 16 - H 17 /123. BD*( 1) C 1 - C 2 2.74 0.92 0.045 21. BD ( 1) C 16 - H 18 /124. BD*( 1) C 1 - C 6 2.99 0.87 0.046 22. BD ( 1) C 16 - H 19 / 32. RY*( 2) C 1 0.54 1.40 0.025 22. BD ( 1) C 16 - H 19 /126. BD*( 1) C 1 - H 20 2.34 0.94 0.042 23. CR ( 1) C 1 / 83. RY*( 3) C 6 0.99 10.92 0.093 23. CR ( 1) C 1 /111. RY*( 3) C 16 0.78 11.10 0.083 23. CR ( 1) C 1 /127. BD*( 1) C 2 - C 3 0.50 10.72 0.066 24. CR ( 1) C 2 / 32. RY*( 2) C 1 0.72 10.95 0.079 24. CR ( 1) C 2 / 33. RY*( 3) C 1 0.75 10.91 0.081 24. CR ( 1) C 2 / 52. RY*( 2) C 3 2.22 10.77 0.138 24. CR ( 1) C 2 /127. BD*( 1) C 2 - C 3 0.93 10.71 0.089 24. CR ( 1) C 2 /130. BD*( 1) C 3 - C 4 0.92 10.54 0.088 24. CR ( 1) C 2 /131. BD*( 1) C 3 - H 14 0.83 10.52 0.084 25. CR ( 1) C 3 / 43. RY*( 3) C 2 2.89 10.78 0.158 25. CR ( 1) C 3 / 62. RY*( 2) C 4 1.03 10.76 0.094 25. CR ( 1) C 3 /123. BD*( 1) C 1 - C 2 0.89 10.46 0.087 25. CR ( 1) C 3 /127. BD*( 1) C 2 - C 3 1.04 10.70 0.094 25. CR ( 1) C 3 /129. BD*( 1) C 2 - H 15 0.81 10.52 0.083 25. CR ( 1) C 3 /132. BD*( 1) C 4 - C 5 0.57 10.70 0.070 26. CR ( 1) C 4 / 52. RY*( 2) C 3 1.03 10.76 0.094 26. CR ( 1) C 4 / 73. RY*( 3) C 5 2.89 10.78 0.158 26. CR ( 1) C 4 /127. BD*( 1) C 2 - C 3 0.57 10.70 0.070 26. CR ( 1) C 4 /132. BD*( 1) C 4 - C 5 1.04 10.70 0.094 26. CR ( 1) C 4 /135. BD*( 1) C 5 - C 6 0.89 10.46 0.087 26. CR ( 1) C 4 /136. BD*( 1) C 5 - H 12 0.81 10.52 0.083 27. CR ( 1) C 5 / 62. RY*( 2) C 4 2.22 10.77 0.138 27. CR ( 1) C 5 / 82. RY*( 2) C 6 0.72 10.95 0.079 27. CR ( 1) C 5 / 83. RY*( 3) C 6 0.75 10.91 0.081 27. CR ( 1) C 5 /130. BD*( 1) C 3 - C 4 0.92 10.54 0.088 27. CR ( 1) C 5 /132. BD*( 1) C 4 - C 5 0.93 10.71 0.089 27. CR ( 1) C 5 /134. BD*( 1) C 4 - H 13 0.83 10.52 0.084 28. CR ( 1) C 6 / 33. RY*( 3) C 1 0.99 10.92 0.093 28. CR ( 1) C 6 / 93. RY*( 3) C 7 0.78 11.10 0.083 28. CR ( 1) C 6 /132. BD*( 1) C 4 - C 5 0.50 10.72 0.066 29. CR ( 1) C 7 / 82. RY*( 2) C 6 1.00 10.95 0.093 30. CR ( 1) C 16 / 32. RY*( 2) C 1 1.00 10.95 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H12) 1. BD ( 1) C 1 - C 2 1.97570 -0.59441 131(v),127(g),52(v),142(v) 138(v),124(g),126(g),110(v) 51(v),125(g),83(v) 2. BD ( 1) C 1 - C 6 1.97316 -0.56708 129(v),136(v),139(v),143(v) 123(g),135(g),91(v),109(v) 125(g),137(g),126(g),138(g) 3. BD ( 1) C 1 - C 16 1.97361 -0.57091 128(v),137(v),42(v),123(g) 81(v),124(g),126(g),82(v) 127(v) 4. BD ( 1) C 1 - H 20 1.97048 -0.47502 135(v),144(v),127(v),128(v) 110(v),82(v) 5. BD ( 1) C 2 - C 3 1.98391 -0.71205 130(g),131(g),123(g),134(v) 129(g),62(v),31(v),33(v) 61(v),126(v) 6. BD ( 2) C 2 - C 3 1.91792 -0.25167 133(v),125(v),126(v),63(v) 142(r) 7. BD ( 1) C 2 - H 15 1.98192 -0.50585 130(v),124(v),127(g),51(v) 31(v) 8. BD ( 1) C 3 - C 4 1.97808 -0.63028 129(v),136(v),127(g),132(g) 41(v),71(v),43(v),73(v) 131(g),134(g) 9. BD ( 1) C 3 - H 14 1.98134 -0.50555 123(v),132(v),127(g),41(v) 61(v) 10. BD ( 1) C 4 - C 5 1.98391 -0.71205 130(g),134(g),135(g),131(v) 136(g),52(v),81(v),83(v) 51(v),138(v) 11. BD ( 2) C 4 - C 5 1.91792 -0.25167 128(v),137(v),138(v),53(v) 141(r) 12. BD ( 1) C 4 - H 13 1.98134 -0.50555 135(v),127(v),132(g),71(v) 51(v) 13. BD ( 1) C 5 - C 6 1.97570 -0.59441 134(v),132(g),62(v),141(v) 126(v),124(g),138(g),92(v) 61(v),137(g),33(v) 14. BD ( 1) C 5 - H 12 1.98192 -0.50585 130(v),124(v),132(g),61(v) 81(v) 15. BD ( 1) C 6 - C 7 1.97361 -0.57091 133(v),125(v),72(v),135(g) 31(v),124(g),138(g),32(v) 132(v) 16. BD ( 1) C 6 - H 11 1.97048 -0.47502 123(v),140(v),132(v),133(v) 92(v),32(v) 17. BD ( 1) C 7 - H 8 1.98991 -0.48540 124(v) 18. BD ( 1) C 7 - H 9 1.99109 -0.48301 138(v),82(v) 19. BD ( 1) C 7 - H 10 1.98799 -0.48426 135(v) 20. BD ( 1) C 16 - H 17 1.98799 -0.48426 123(v) 21. BD ( 1) C 16 - H 18 1.98991 -0.48540 124(v) 22. BD ( 1) C 16 - H 19 1.99109 -0.48301 126(v),32(v) 23. CR ( 1) C 1 1.99919 -10.04647 83(v),111(v),127(v) 24. CR ( 1) C 2 1.99906 -10.03264 52(v),127(g),130(v),131(v) 33(v),32(v) 25. CR ( 1) C 3 1.99901 -10.03163 43(v),127(g),62(v),123(v) 129(v),132(v) 26. CR ( 1) C 4 1.99901 -10.03163 73(v),132(g),52(v),135(v) 136(v),127(v) 27. CR ( 1) C 5 1.99906 -10.03264 62(v),132(g),130(v),134(v) 83(v),82(v) 28. CR ( 1) C 6 1.99919 -10.04647 33(v),93(v),132(v) 29. CR ( 1) C 7 1.99942 -10.04012 82(v) 30. CR ( 1) C 16 1.99942 -10.04012 32(v) 31. RY*( 1) C 1 0.00491 1.09974 32. RY*( 2) C 1 0.00240 0.91313 33. RY*( 3) C 1 0.00223 0.87444 34. RY*( 4) C 1 0.00061 1.75191 35. RY*( 5) C 1 0.00042 1.86573 36. RY*( 6) C 1 0.00033 2.03592 37. RY*( 7) C 1 0.00017 2.11768 38. RY*( 8) C 1 0.00009 2.15243 39. RY*( 9) C 1 0.00004 2.09877 40. RY*( 10) C 1 0.00001 4.25126 41. RY*( 1) C 2 0.00408 1.25023 42. RY*( 2) C 2 0.00299 0.83148 43. RY*( 3) C 2 0.00219 0.75140 44. RY*( 4) C 2 0.00077 1.13311 45. RY*( 5) C 2 0.00015 2.22570 46. RY*( 6) C 2 0.00009 2.06021 47. RY*( 7) C 2 0.00002 4.12943 48. RY*( 8) C 2 0.00002 2.12076 49. RY*( 9) C 2 0.00002 2.22310 50. RY*( 10) C 2 0.00001 1.87373 51. RY*( 1) C 3 0.00470 1.25799 52. RY*( 2) C 3 0.00305 0.73329 53. RY*( 3) C 3 0.00082 1.34794 54. RY*( 4) C 3 0.00030 1.06637 55. RY*( 5) C 3 0.00013 1.70267 56. RY*( 6) C 3 0.00009 2.07106 57. RY*( 7) C 3 0.00004 3.30925 58. RY*( 8) C 3 0.00002 2.18843 59. RY*( 9) C 3 0.00001 3.00055 60. RY*( 10) C 3 0.00000 1.81664 61. RY*( 1) C 4 0.00470 1.25799 62. RY*( 2) C 4 0.00305 0.73329 63. RY*( 3) C 4 0.00082 1.34794 64. RY*( 4) C 4 0.00030 1.06637 65. RY*( 5) C 4 0.00013 1.70267 66. RY*( 6) C 4 0.00009 2.07106 67. RY*( 7) C 4 0.00004 3.30925 68. RY*( 8) C 4 0.00002 2.18843 69. RY*( 9) C 4 0.00001 3.00055 70. RY*( 10) C 4 0.00000 1.81664 71. RY*( 1) C 5 0.00408 1.25023 72. RY*( 2) C 5 0.00299 0.83148 73. RY*( 3) C 5 0.00219 0.75140 74. RY*( 4) C 5 0.00077 1.13311 75. RY*( 5) C 5 0.00015 2.22570 76. RY*( 6) C 5 0.00009 2.06021 77. RY*( 7) C 5 0.00002 4.12943 78. RY*( 8) C 5 0.00002 2.12076 79. RY*( 9) C 5 0.00002 2.22310 80. RY*( 10) C 5 0.00001 1.87373 81. RY*( 1) C 6 0.00491 1.09974 82. RY*( 2) C 6 0.00240 0.91313 83. RY*( 3) C 6 0.00223 0.87444 84. RY*( 4) C 6 0.00061 1.75191 85. RY*( 5) C 6 0.00042 1.86573 86. RY*( 6) C 6 0.00033 2.03592 87. RY*( 7) C 6 0.00017 2.11768 88. RY*( 8) C 6 0.00009 2.15243 89. RY*( 9) C 6 0.00004 2.09877 90. RY*( 10) C 6 0.00001 4.25126 91. RY*( 1) C 7 0.00207 0.91670 92. RY*( 2) C 7 0.00171 0.98641 93. RY*( 3) C 7 0.00049 1.05357 94. RY*( 4) C 7 0.00014 1.13002 95. RY*( 5) C 7 0.00006 1.84835 96. RY*( 6) C 7 0.00001 1.79546 97. RY*( 7) C 7 0.00001 1.95083 98. RY*( 8) C 7 0.00001 2.18550 99. RY*( 9) C 7 0.00000 4.03613 100. RY*( 10) C 7 0.00001 2.02294 101. RY*( 1) H 8 0.00092 0.65736 102. RY*( 1) H 9 0.00112 0.68133 103. RY*( 1) H 10 0.00113 0.66868 104. RY*( 1) H 11 0.00185 0.67398 105. RY*( 1) H 12 0.00099 0.58840 106. RY*( 1) H 13 0.00098 0.57731 107. RY*( 1) H 14 0.00098 0.57731 108. RY*( 1) H 15 0.00099 0.58840 109. RY*( 1) C 16 0.00207 0.91670 110. RY*( 2) C 16 0.00171 0.98641 111. RY*( 3) C 16 0.00049 1.05357 112. RY*( 4) C 16 0.00014 1.13002 113. RY*( 5) C 16 0.00006 1.84835 114. RY*( 6) C 16 0.00001 1.79546 115. RY*( 7) C 16 0.00001 1.95083 116. RY*( 8) C 16 0.00001 2.18550 117. RY*( 9) C 16 0.00000 4.03613 118. RY*( 10) C 16 0.00001 2.02294 119. RY*( 1) H 17 0.00113 0.66868 120. RY*( 1) H 18 0.00092 0.65736 121. RY*( 1) H 19 0.00112 0.68133 122. RY*( 1) H 20 0.00185 0.67398 123. BD*( 1) C 1 - C 2 0.02323 0.43157 124. BD*( 1) C 1 - C 6 0.02637 0.38102 125. BD*( 1) C 1 - C 16 0.01768 0.38389 126. BD*( 1) C 1 - H 20 0.01781 0.45881 127. BD*( 1) C 2 - C 3 0.01346 0.67331 128. BD*( 2) C 2 - C 3 0.08927 0.06907 129. BD*( 1) C 2 - H 15 0.01333 0.48537 130. BD*( 1) C 3 - C 4 0.02020 0.50601 131. BD*( 1) C 3 - H 14 0.01318 0.48460 132. BD*( 1) C 4 - C 5 0.01346 0.67331 133. BD*( 2) C 4 - C 5 0.08927 0.06907 134. BD*( 1) C 4 - H 13 0.01318 0.48460 135. BD*( 1) C 5 - C 6 0.02323 0.43157 136. BD*( 1) C 5 - H 12 0.01333 0.48537 137. BD*( 1) C 6 - C 7 0.01768 0.38389 138. BD*( 1) C 6 - H 11 0.01781 0.45881 139. BD*( 1) C 7 - H 8 0.00513 0.46129 140. BD*( 1) C 7 - H 9 0.00762 0.46518 141. BD*( 1) C 7 - H 10 0.00761 0.45773 142. BD*( 1) C 16 - H 17 0.00761 0.45773 143. BD*( 1) C 16 - H 18 0.00513 0.46129 144. BD*( 1) C 16 - H 19 0.00762 0.46518 ------------------------------- Total Lewis 59.45235 ( 99.0872%) Valence non-Lewis 0.46324 ( 0.7721%) Rydberg non-Lewis 0.08441 ( 0.1407%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-47\SP\RB3LYP\6-31G(d)\C8H12\AVANAARTSEN\12-Apr-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \C8H12\\0,1\C\C,1,1.514778448\C,2,1.343241532,1,121.3010836\C,3,1.4652 24186,2,120.6916368,1,-3.25249291,0\C,4,1.343241532,3,120.6916368,2,-1 1.2786063,0\C,1,1.553472884,2,111.8482566,3,29.0000431,0\C,6,1.5440382 24,1,111.9743114,2,83.49461818,0\H,7,1.096080185,6,111.1256321,1,179.6 045517,0\H,7,1.095454291,6,110.6597103,1,-60.57470864,0\H,7,1.09738520 7,6,110.7813554,1,59.55618042,0\H,6,1.099580572,1,107.4253591,2,-158.8 93483,0\H,5,1.088568793,6,117.8871236,1,-155.7626154,0\H,4,1.087834435 ,5,120.7341731,6,176.0215642,0\H,3,1.087834435,2,120.7341731,1,176.021 5642,0\H,2,1.088568793,3,120.6379889,4,-178.3596265,0\C,1,1.544038224, 2,109.3542296,3,-95.62000593,0\H,16,1.097385207,1,110.7813554,2,-175.8 97314,0\H,16,1.096080185,1,111.1256321,2,-55.84894267,0\H,16,1.0954542 91,1,110.6597103,2,63.97179696,0\H,1,1.099580572,2,108.7311094,3,147.4 660601,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-312.0475391\RMSD=3.45 6e-09\Dipole=-0.0526494,-0.0141992,-0.097679\Quadrupole=1.187896,-2.19 05636,1.0026676,-0.0752375,-0.0689709,0.5101146\PG=C02 [X(C8H12)]\\@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 1 minutes 0.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 0.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:59:15 2019.