Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509367/Gau-25494.inp" -scrdir="/scratch/webmo-13362/509367/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25495. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------- C7H12 1-methylcyclohexene ------------------------- 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 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 C 4 B9 5 A8 6 D7 0 H 10 B10 4 A9 5 D8 0 H 10 B11 4 A10 5 D9 0 H 10 B12 4 A11 5 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 6 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.53313 B2 1.53603 B3 1.51633 B4 1.34025 B5 1.53608 B6 1.09912 B7 1.1023 B8 1.09056 B9 1.50711 B10 1.09495 B11 1.09929 B12 1.09956 B13 1.09989 B14 1.10238 B15 1.09911 B16 1.09702 B17 1.09908 B18 1.09697 A1 110.86455 A2 113.07468 A3 121.63805 A4 110.59297 A5 110.11066 A6 109.84975 A7 116.56111 A8 122.2293 A9 111.84937 A10 111.27734 A11 111.14071 A12 109.97456 A13 109.95796 A14 109.07359 A15 110.79449 A16 109.08566 A17 110.75655 D1 44.71732 D2 -14.43999 D3 -60.35882 D4 166.54289 D5 -77.90503 D6 165.66868 D7 178.4083 D8 -1.42662 D9 119.55995 D10 -122.12501 D11 167.28153 D12 -77.34375 D13 59.9757 D14 177.12203 D15 59.83693 D16 177.07388 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 1.533131 3 6 0 1.435304 0.000000 2.080203 4 6 0 2.343681 0.981543 1.365593 5 6 0 1.995812 1.539158 0.197556 6 6 0 0.711152 1.249761 -0.540281 7 1 0 0.920263 1.131593 -1.612832 8 1 0 0.041099 2.122085 -0.468565 9 1 0 2.676290 2.252148 -0.269257 10 6 0 3.657321 1.282451 2.040269 11 1 0 4.269850 1.972146 1.450322 12 1 0 3.502920 1.727686 3.033429 13 1 0 4.240517 0.364116 2.200190 14 1 0 1.427254 0.227585 3.156255 15 1 0 1.867763 -1.010995 2.002078 16 1 0 -0.524628 0.896552 1.892301 17 1 0 -0.551323 -0.864766 1.922592 18 1 0 0.521889 -0.898027 -0.359378 19 1 0 -1.024434 -0.052364 -0.388764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533131 0.000000 3 C 2.527319 1.536029 0.000000 4 C 2.884634 2.546436 1.516325 0.000000 5 C 2.528103 2.852374 2.495503 1.340245 0.000000 6 C 1.536080 2.523227 2.992195 2.523776 1.509472 7 H 2.174538 3.467632 3.896701 3.304490 2.144860 8 H 2.173588 2.917485 3.597676 3.157033 2.145793 9 H 3.508162 3.934883 3.483128 2.097093 1.090559 10 C 4.379883 3.908692 2.565860 1.507111 2.494414 11 H 4.921830 4.704023 3.510094 2.167625 2.632137 12 H 4.945406 4.184046 2.858071 2.163848 3.217000 13 H 4.791179 4.308077 2.831288 2.162349 3.229546 14 H 3.471425 2.173334 1.099885 2.148200 3.285937 15 H 2.918727 2.174985 1.102377 2.145186 3.126656 16 H 2.158666 1.099110 2.163434 2.917505 3.104467 17 H 2.179022 1.097022 2.172406 3.478528 3.904165 18 H 1.099078 2.158799 2.755419 3.134842 2.902154 19 H 1.096970 2.178506 3.485520 3.935852 3.463900 6 7 8 9 10 6 C 0.000000 7 H 1.099117 0.000000 8 H 1.102299 1.750243 0.000000 9 H 2.222611 2.478804 2.645916 0.000000 10 C 3.916659 4.567209 4.480658 2.690102 0.000000 11 H 4.141095 4.616187 4.646175 2.361099 1.094946 12 H 4.560020 5.349130 4.940012 3.444722 1.099291 13 H 4.555323 5.113927 5.277103 3.479891 1.099559 14 H 3.901541 4.880417 4.318550 4.170502 2.707650 15 H 3.593376 4.307669 4.388276 4.057189 2.909274 16 H 2.751246 3.798540 2.719497 4.093390 4.202322 17 H 3.482931 4.318593 3.871676 4.993680 4.726212 18 H 2.163686 2.418513 3.060091 3.817481 4.510402 19 H 2.175027 2.584945 2.422799 4.361240 5.440658 11 12 13 14 15 11 H 0.000000 12 H 1.775998 0.000000 13 H 1.774521 1.760017 0.000000 14 H 3.746205 2.563938 2.974416 0.000000 15 H 3.869572 3.352283 2.749571 1.749358 0.000000 16 H 4.933483 4.267797 4.804673 2.419698 3.061751 17 H 5.613806 4.938790 4.954689 2.574863 2.424805 18 H 5.055701 5.224179 4.687492 3.800837 2.720406 19 H 5.959053 5.947849 5.881823 4.319294 3.872970 16 17 18 19 16 H 0.000000 17 H 1.761781 0.000000 18 H 3.063620 2.521960 0.000000 19 H 2.520616 2.495236 1.762704 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851421 -0.016051 0.346479 2 6 0 1.156815 -1.215362 -0.309010 3 6 0 -0.327743 -1.268441 0.081703 4 6 0 -1.011196 0.082937 0.004812 5 6 0 -0.309825 1.221152 -0.089007 6 6 0 1.197564 1.299135 -0.103297 7 1 0 1.530354 2.125938 0.539903 8 1 0 1.542860 1.561374 -1.116739 9 1 0 -0.847748 2.167284 -0.158231 10 6 0 -2.517572 0.068441 0.049598 11 1 0 -2.935832 1.079974 0.021907 12 1 0 -2.936350 -0.496994 -0.795002 13 1 0 -2.882450 -0.423706 0.962662 14 1 0 -0.860388 -1.983588 -0.562193 15 1 0 -0.433695 -1.666147 1.104366 16 1 0 1.241031 -1.126303 -1.401264 17 1 0 1.653220 -2.153089 -0.030249 18 1 0 1.769996 -0.106496 1.438799 19 1 0 2.922216 -0.009113 0.108374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4693538 2.2450850 1.6054100 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 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 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 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5645405657 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.16D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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. 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) = -273.968018643 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18006 -10.17840 -10.17775 -10.17565 -10.17508 Alpha occ. eigenvalues -- -10.17411 -10.16860 -0.82704 -0.75740 -0.73188 Alpha occ. eigenvalues -- -0.67173 -0.61099 -0.58060 -0.49859 -0.46802 Alpha occ. eigenvalues -- -0.43896 -0.42207 -0.42079 -0.40138 -0.38512 Alpha occ. eigenvalues -- -0.36664 -0.36376 -0.35488 -0.32125 -0.30909 Alpha occ. eigenvalues -- -0.29695 -0.22437 Alpha virt. eigenvalues -- 0.03651 0.09246 0.11779 0.13157 0.13452 Alpha virt. eigenvalues -- 0.15652 0.17050 0.17223 0.17919 0.18661 Alpha virt. eigenvalues -- 0.18790 0.19841 0.20736 0.21789 0.25202 Alpha virt. eigenvalues -- 0.26695 0.27541 0.28069 0.34738 0.44714 Alpha virt. eigenvalues -- 0.51199 0.52956 0.53246 0.55145 0.56490 Alpha virt. eigenvalues -- 0.57341 0.58907 0.62213 0.64027 0.65795 Alpha virt. eigenvalues -- 0.67846 0.70667 0.72067 0.73707 0.75354 Alpha virt. eigenvalues -- 0.78683 0.79530 0.82537 0.84975 0.85480 Alpha virt. eigenvalues -- 0.86556 0.88358 0.90145 0.91034 0.91948 Alpha virt. eigenvalues -- 0.93499 0.94764 0.95142 0.96065 0.96872 Alpha virt. eigenvalues -- 0.98017 1.02893 1.11147 1.17499 1.18558 Alpha virt. eigenvalues -- 1.26966 1.38782 1.43035 1.45262 1.48760 Alpha virt. eigenvalues -- 1.50387 1.63628 1.64346 1.69308 1.75696 Alpha virt. eigenvalues -- 1.82472 1.83863 1.86691 1.89852 1.91780 Alpha virt. eigenvalues -- 1.93874 1.95317 1.96703 1.98303 2.00932 Alpha virt. eigenvalues -- 2.12725 2.14905 2.16228 2.19434 2.23652 Alpha virt. eigenvalues -- 2.27072 2.33815 2.35535 2.38435 2.40103 Alpha virt. eigenvalues -- 2.41255 2.46018 2.50175 2.57389 2.57793 Alpha virt. eigenvalues -- 2.67816 2.70294 2.72460 2.94528 3.05889 Alpha virt. eigenvalues -- 4.11686 4.19713 4.20932 4.31694 4.44421 Alpha virt. eigenvalues -- 4.49032 4.61581 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18006 -10.17840 -10.17775 -10.17565 -10.17508 1 1 C 1S -0.00029 0.00003 0.03892 0.19108 0.97373 2 2S -0.00014 -0.00032 0.00171 0.00950 0.04930 3 2PX 0.00002 0.00017 0.00004 -0.00006 -0.00015 4 2PY 0.00001 0.00009 -0.00001 0.00002 -0.00001 5 2PZ -0.00001 -0.00001 0.00004 0.00004 -0.00003 6 3S 0.00099 0.00104 0.00396 0.00047 -0.02085 7 3PX -0.00026 -0.00092 -0.00099 -0.00052 0.00179 8 3PY 0.00014 -0.00013 0.00207 -0.00203 0.00006 9 3PZ -0.00014 0.00011 -0.00051 -0.00059 0.00093 10 4XX -0.00003 -0.00004 -0.00054 -0.00184 -0.00862 11 4YY 0.00001 -0.00011 -0.00071 -0.00202 -0.00874 12 4ZZ -0.00003 -0.00011 -0.00047 -0.00183 -0.00864 13 4XY -0.00001 0.00002 0.00007 -0.00007 0.00003 14 4XZ 0.00001 -0.00002 -0.00006 -0.00009 -0.00007 15 4YZ -0.00001 0.00001 0.00008 -0.00011 0.00001 16 2 C 1S 0.00153 0.03718 0.00021 0.97376 -0.19130 17 2S 0.00005 0.00163 -0.00032 0.04927 -0.00985 18 2PX 0.00008 0.00001 -0.00000 -0.00009 -0.00002 19 2PY -0.00005 -0.00003 -0.00019 0.00014 -0.00002 20 2PZ 0.00002 -0.00004 0.00001 0.00000 -0.00005 21 3S -0.00062 0.00405 0.00110 -0.01925 0.00831 22 3PX -0.00012 -0.00228 -0.00032 0.00143 0.00108 23 3PY -0.00003 -0.00008 0.00090 -0.00103 0.00192 24 3PZ -0.00021 0.00044 -0.00012 -0.00056 0.00093 25 4XX -0.00002 -0.00071 -0.00011 -0.00882 0.00153 26 4YY 0.00001 -0.00051 -0.00004 -0.00871 0.00147 27 4ZZ -0.00002 -0.00045 -0.00011 -0.00867 0.00157 28 4XY -0.00002 -0.00004 -0.00002 -0.00008 -0.00010 29 4XZ -0.00001 0.00009 0.00002 0.00001 -0.00007 30 4YZ -0.00003 -0.00001 -0.00001 -0.00011 -0.00011 31 3 C 1S 0.07090 0.98984 0.00074 -0.03678 0.00704 32 2S 0.00345 0.05030 0.00013 -0.00227 0.00010 33 2PX 0.00007 0.00000 -0.00002 -0.00012 -0.00011 34 2PY -0.00024 0.00005 0.00001 0.00001 -0.00007 35 2PZ 0.00007 0.00004 0.00003 0.00003 -0.00010 36 3S 0.00193 -0.02197 -0.00034 0.00659 -0.00017 37 3PX -0.00024 -0.00029 -0.00040 0.00250 -0.00009 38 3PY 0.00165 -0.00226 -0.00019 0.00039 0.00022 39 3PZ -0.00036 0.00022 -0.00000 -0.00060 0.00064 40 4XX -0.00087 -0.00890 0.00000 -0.00005 -0.00003 41 4YY -0.00103 -0.00892 -0.00001 0.00017 -0.00012 42 4ZZ -0.00068 -0.00875 0.00001 0.00016 -0.00016 43 4XY 0.00020 0.00002 -0.00006 0.00003 0.00004 44 4XZ -0.00001 0.00006 0.00001 0.00008 -0.00002 45 4YZ 0.00002 0.00004 0.00002 -0.00002 0.00004 46 4 C 1S 0.98943 -0.07101 -0.00190 0.00120 0.00012 47 2S 0.04921 -0.00379 -0.00014 0.00003 -0.00004 48 2PX -0.00006 -0.00014 -0.00004 -0.00012 -0.00008 49 2PY -0.00006 0.00019 -0.00007 0.00005 0.00000 50 2PZ 0.00002 0.00001 0.00001 0.00003 -0.00007 51 3S -0.01660 0.00602 -0.00051 -0.00120 0.00063 52 3PX -0.00094 0.00303 -0.00041 0.00062 0.00069 53 3PY -0.00116 -0.00372 0.00032 0.00039 0.00062 54 3PZ 0.00010 0.00011 -0.00002 -0.00016 0.00006 55 4XX -0.00912 0.00048 0.00001 -0.00000 -0.00007 56 4YY -0.00901 0.00026 0.00010 0.00002 0.00002 57 4ZZ -0.00933 0.00051 -0.00002 -0.00004 -0.00005 58 4XY 0.00018 0.00007 -0.00002 0.00000 0.00004 59 4XZ -0.00001 0.00000 0.00000 -0.00004 0.00001 60 4YZ -0.00004 0.00002 -0.00002 -0.00001 0.00001 61 5 C 1S 0.03584 -0.00317 0.01311 -0.00028 -0.00079 62 2S 0.00113 -0.00024 0.00033 -0.00008 -0.00008 63 2PX 0.00017 0.00004 -0.00018 -0.00008 -0.00008 64 2PY 0.00034 0.00004 0.00002 0.00008 0.00001 65 2PZ -0.00003 -0.00001 -0.00001 0.00005 -0.00004 66 3S 0.00611 -0.00014 0.00571 -0.00037 -0.00139 67 3PX -0.00109 -0.00131 0.00343 -0.00003 0.00019 68 3PY -0.00270 0.00037 -0.00049 -0.00000 0.00058 69 3PZ 0.00022 0.00002 0.00006 0.00000 -0.00001 70 4XX -0.00060 0.00015 -0.00054 -0.00001 0.00004 71 4YY -0.00063 0.00007 -0.00024 -0.00002 0.00003 72 4ZZ -0.00051 -0.00002 -0.00031 -0.00006 -0.00001 73 4XY -0.00004 0.00004 -0.00007 0.00003 -0.00005 74 4XZ 0.00001 -0.00002 0.00001 0.00001 0.00003 75 4YZ 0.00001 -0.00001 -0.00000 0.00001 -0.00006 76 6 C 1S 0.00139 -0.00081 0.99221 -0.00786 -0.03837 77 2S 0.00010 0.00003 0.05029 -0.00077 -0.00220 78 2PX 0.00008 -0.00003 -0.00006 -0.00002 -0.00005 79 2PY 0.00001 0.00001 -0.00005 0.00014 0.00002 80 2PZ -0.00000 -0.00003 -0.00004 0.00008 -0.00006 81 3S -0.00095 0.00015 -0.02093 0.00219 0.00597 82 3PX 0.00002 -0.00022 0.00137 0.00021 0.00092 83 3PY 0.00062 0.00045 0.00139 -0.00106 -0.00220 84 3PZ -0.00012 -0.00002 -0.00015 -0.00042 0.00089 85 4XX 0.00002 0.00005 -0.00897 -0.00008 0.00015 86 4YY 0.00001 -0.00003 -0.00893 -0.00001 0.00004 87 4ZZ -0.00002 0.00003 -0.00879 -0.00008 0.00022 88 4XY 0.00000 -0.00004 0.00000 0.00005 0.00014 89 4XZ -0.00000 0.00001 -0.00001 0.00002 -0.00008 90 4YZ 0.00001 0.00002 0.00008 0.00003 0.00007 91 7 H 1S 0.00002 -0.00001 0.00007 -0.00005 -0.00016 92 2S 0.00002 -0.00012 0.00263 0.00044 -0.00036 93 8 H 1S 0.00003 0.00003 0.00012 -0.00012 -0.00020 94 2S -0.00000 -0.00002 0.00291 -0.00053 0.00007 95 9 H 1S -0.00007 -0.00008 -0.00008 0.00001 -0.00001 96 2S 0.00019 -0.00026 0.00032 0.00010 0.00012 97 10 C 1S 0.02068 -0.00296 -0.00020 -0.00048 -0.00036 98 2S 0.00092 -0.00042 -0.00009 -0.00018 -0.00007 99 2PX -0.00028 -0.00000 -0.00003 0.00002 0.00002 100 2PY -0.00006 0.00011 -0.00002 0.00003 -0.00001 101 2PZ 0.00001 -0.00000 0.00001 -0.00002 0.00003 102 3S 0.00261 0.00162 0.00018 0.00115 0.00048 103 3PX 0.00152 0.00043 0.00021 0.00055 0.00018 104 3PY 0.00063 0.00006 0.00013 -0.00033 -0.00010 105 3PZ -0.00005 -0.00004 -0.00004 0.00012 -0.00017 106 4XX -0.00071 0.00003 0.00000 0.00001 0.00002 107 4YY -0.00030 0.00000 -0.00001 -0.00006 -0.00001 108 4ZZ -0.00024 -0.00009 -0.00006 -0.00003 -0.00001 109 4XY 0.00004 0.00006 0.00001 -0.00002 -0.00002 110 4XZ 0.00001 -0.00000 -0.00000 0.00000 -0.00000 111 4YZ 0.00000 -0.00001 -0.00000 -0.00001 0.00001 112 11 H 1S -0.00010 -0.00005 -0.00006 -0.00000 -0.00000 113 2S -0.00034 0.00005 0.00010 0.00011 0.00000 114 12 H 1S -0.00014 -0.00004 0.00000 -0.00005 -0.00002 115 2S 0.00045 -0.00032 0.00001 -0.00005 -0.00012 116 13 H 1S -0.00014 -0.00005 0.00001 -0.00010 -0.00000 117 2S 0.00041 -0.00021 0.00003 -0.00007 0.00005 118 14 H 1S -0.00010 0.00010 -0.00000 -0.00016 0.00001 119 2S 0.00035 0.00268 -0.00010 -0.00022 0.00050 120 15 H 1S -0.00016 0.00015 0.00004 -0.00023 -0.00002 121 2S 0.00075 0.00291 -0.00001 -0.00012 -0.00049 122 16 H 1S -0.00005 -0.00021 -0.00014 0.00010 -0.00018 123 2S 0.00004 0.00016 -0.00017 0.00288 -0.00057 124 17 H 1S 0.00003 -0.00013 -0.00000 -0.00001 -0.00015 125 2S 0.00025 -0.00005 0.00056 0.00244 -0.00069 126 18 H 1S -0.00006 -0.00014 -0.00021 -0.00014 0.00016 127 2S -0.00001 -0.00018 0.00017 0.00054 0.00287 128 19 H 1S -0.00002 -0.00000 -0.00013 -0.00014 0.00005 129 2S -0.00000 0.00056 -0.00001 0.00030 0.00255 6 7 8 9 10 O O O O O Eigenvalues -- -10.17411 -10.16860 -0.82704 -0.75740 -0.73188 1 1 C 1S 0.00043 0.00032 -0.07933 0.10714 0.00763 2 2S -0.00002 -0.00001 0.14776 -0.20368 -0.01423 3 2PX 0.00004 0.00011 -0.03507 0.01516 -0.00155 4 2PY 0.00000 -0.00006 0.00063 -0.00168 -0.08780 5 2PZ 0.00001 -0.00003 -0.01772 0.01695 -0.00381 6 3S 0.00002 -0.00122 0.11204 -0.16957 -0.01290 7 3PX -0.00009 -0.00007 -0.00701 0.00198 0.00042 8 3PY 0.00009 -0.00015 0.00008 0.00026 -0.02009 9 3PZ -0.00003 0.00042 -0.00143 0.00077 -0.00190 10 4XX -0.00001 0.00005 0.00053 0.00076 0.00028 11 4YY -0.00002 0.00000 0.00129 -0.00027 -0.00087 12 4ZZ -0.00003 -0.00001 -0.00166 0.00093 0.00097 13 4XY -0.00001 0.00000 0.00005 -0.00005 0.00823 14 4XZ 0.00000 -0.00002 0.00173 -0.00061 0.00055 15 4YZ 0.00000 -0.00002 0.00023 -0.00006 0.00556 16 2 C 1S 0.00042 0.00015 -0.08221 0.07004 -0.10255 17 2S -0.00012 -0.00009 0.15311 -0.13360 0.19670 18 2PX 0.00000 0.00000 -0.02181 -0.03534 -0.04469 19 2PY -0.00001 -0.00001 0.02930 -0.03373 -0.02443 20 2PZ -0.00002 0.00001 0.01658 -0.01362 0.00814 21 3S 0.00083 0.00092 0.11552 -0.10931 0.16983 22 3PX -0.00039 -0.00019 -0.00389 -0.00857 -0.00908 23 3PY 0.00008 0.00013 0.00636 -0.00599 -0.00914 24 3PZ 0.00014 0.00008 0.00075 -0.00111 0.00008 25 4XX 0.00000 0.00001 0.00156 0.00437 0.00322 26 4YY -0.00004 -0.00003 0.00047 -0.00340 -0.00419 27 4ZZ -0.00006 -0.00003 -0.00188 0.00005 -0.00094 28 4XY -0.00001 0.00002 0.00026 -0.00235 -0.00176 29 4XZ -0.00001 -0.00001 -0.00070 -0.00222 -0.00232 30 4YZ 0.00001 0.00001 0.00146 -0.00212 -0.00193 31 3 C 1S 0.00136 0.00058 -0.09012 -0.02454 -0.11165 32 2S -0.00016 0.00003 0.16839 0.04695 0.21532 33 2PX 0.00013 0.00001 0.01213 -0.06544 0.03509 34 2PY 0.00001 -0.00007 0.03880 0.03089 -0.02038 35 2PZ -0.00003 0.00000 -0.00657 0.00379 -0.00846 36 3S 0.00087 -0.00135 0.12861 0.03654 0.18560 37 3PX -0.00081 -0.00045 0.00367 -0.01363 0.00322 38 3PY 0.00030 -0.00054 0.00626 0.00582 -0.00851 39 3PZ 0.00026 0.00012 0.00071 0.00193 -0.00012 40 4XX -0.00010 0.00005 0.00137 -0.00462 0.00291 41 4YY 0.00000 0.00005 0.00219 0.00513 -0.00526 42 4ZZ -0.00012 -0.00002 -0.00299 -0.00066 0.00017 43 4XY -0.00001 -0.00003 -0.00089 -0.00449 0.00194 44 4XZ 0.00003 0.00001 -0.00073 0.00186 -0.00104 45 4YZ -0.00000 -0.00000 -0.00051 -0.00015 0.00043 46 4 C 1S -0.02099 -0.03651 -0.10563 -0.10722 0.01057 47 2S -0.00120 -0.00245 0.20283 0.20977 -0.02154 48 2PX 0.00025 -0.00026 0.03350 -0.05093 -0.00694 49 2PY -0.00005 -0.00032 0.00795 0.01326 -0.10958 50 2PZ -0.00001 0.00002 -0.00133 0.00087 0.00607 51 3S 0.00405 0.00716 0.12171 0.13198 -0.01696 52 3PX -0.00317 0.00332 0.00019 -0.01333 -0.00477 53 3PY 0.00047 0.00211 -0.00939 -0.01351 -0.01854 54 3PZ 0.00002 -0.00021 0.00087 0.00109 0.00096 55 4XX -0.00021 0.00008 0.00134 0.00278 -0.00012 56 4YY 0.00003 -0.00000 0.00262 -0.00125 0.00263 57 4ZZ 0.00007 0.00017 -0.01097 -0.01043 0.00090 58 4XY -0.00001 -0.00001 0.00039 0.00088 -0.00900 59 4XZ 0.00001 0.00000 -0.00042 -0.00053 0.00048 60 4YZ 0.00001 0.00002 -0.00102 -0.00081 0.00016 61 5 C 1S -0.00203 0.99207 -0.09146 -0.03564 0.10134 62 2S -0.00023 0.04954 0.17304 0.06854 -0.19599 63 2PX 0.00010 0.00016 0.00509 -0.08231 -0.03724 64 2PY -0.00002 -0.00010 -0.05171 -0.04386 -0.00897 65 2PZ -0.00000 0.00000 0.00439 0.00339 -0.00021 66 3S 0.00006 -0.01708 0.12017 0.06018 -0.14299 67 3PX -0.00015 -0.00106 -0.00203 -0.02124 -0.00435 68 3PY -0.00035 0.00299 -0.00514 -0.01090 -0.01233 69 3PZ 0.00004 -0.00025 0.00041 0.00098 0.00025 70 4XX -0.00002 -0.00923 0.00271 -0.00461 -0.00624 71 4YY 0.00012 -0.00914 0.00288 0.00444 0.00193 72 4ZZ -0.00007 -0.00949 -0.00982 -0.00363 0.01005 73 4XY -0.00000 0.00015 0.00193 0.00449 0.00022 74 4XZ -0.00000 -0.00002 -0.00018 -0.00051 0.00002 75 4YZ -0.00002 -0.00003 -0.00115 -0.00077 0.00085 76 6 C 1S 0.00013 -0.01345 -0.07946 0.07005 0.11171 77 2S -0.00007 -0.00091 0.14856 -0.13470 -0.21484 78 2PX 0.00001 0.00022 -0.02240 -0.03522 0.03709 79 2PY 0.00000 0.00007 -0.03247 0.03427 -0.01512 80 2PZ 0.00000 -0.00005 0.00627 -0.00973 -0.00109 81 3S 0.00036 0.00463 0.11519 -0.10589 -0.18831 82 3PX -0.00028 -0.00196 -0.00386 -0.01111 0.00689 83 3PY 0.00004 -0.00119 -0.00517 0.00604 -0.00646 84 3PZ -0.00003 0.00031 -0.00055 -0.00081 0.00225 85 4XX 0.00001 -0.00037 0.00201 0.00490 -0.00259 86 4YY -0.00003 -0.00000 0.00114 -0.00416 0.00395 87 4ZZ -0.00004 0.00004 -0.00272 0.00022 0.00102 88 4XY 0.00001 0.00006 0.00018 0.00296 -0.00176 89 4XZ -0.00000 -0.00001 0.00015 -0.00074 0.00045 90 4YZ -0.00000 -0.00001 -0.00101 0.00147 -0.00101 91 7 H 1S -0.00001 -0.00012 0.03589 -0.03991 -0.07109 92 2S -0.00000 0.00026 0.00388 -0.00839 -0.01579 93 8 H 1S -0.00001 -0.00021 0.03790 -0.04084 -0.06695 94 2S -0.00004 0.00052 0.00317 -0.00874 -0.01224 95 9 H 1S -0.00002 -0.00039 0.03758 0.02308 -0.06174 96 2S -0.00002 0.00139 0.00378 0.00652 -0.01284 97 10 C 1S 0.99270 0.00123 -0.04853 -0.10999 0.00491 98 2S 0.05011 -0.00009 0.09081 0.20897 -0.00882 99 2PX 0.00001 0.00003 0.03598 0.04446 -0.00209 100 2PY -0.00009 -0.00001 -0.00017 -0.00011 -0.01626 101 2PZ 0.00001 -0.00000 -0.00093 -0.00111 0.00091 102 3S -0.01795 0.00096 0.06991 0.18157 -0.01132 103 3PX -0.00131 0.00037 0.00518 0.00641 -0.00139 104 3PY 0.00016 -0.00020 0.00133 0.00203 -0.00569 105 3PZ 0.00004 0.00002 -0.00047 -0.00027 0.00045 106 4XX -0.00921 0.00007 0.00452 0.00377 -0.00048 107 4YY -0.00910 -0.00000 -0.00103 -0.00065 -0.00025 108 4ZZ -0.00910 -0.00005 -0.00174 -0.00183 0.00060 109 4XY -0.00003 0.00000 0.00026 0.00036 -0.00151 110 4XZ 0.00001 -0.00001 -0.00023 -0.00019 0.00011 111 4YZ 0.00000 -0.00000 -0.00004 -0.00009 0.00010 112 11 H 1S -0.00003 -0.00002 0.02343 0.06228 -0.00877 113 2S 0.00263 0.00001 0.00333 0.01180 -0.00343 114 12 H 1S -0.00000 -0.00002 0.02357 0.06227 0.00035 115 2S 0.00279 -0.00003 0.00301 0.01195 0.00171 116 13 H 1S -0.00000 -0.00002 0.02375 0.06243 0.00056 117 2S 0.00277 -0.00006 0.00298 0.01199 0.00109 118 14 H 1S -0.00010 0.00004 0.04237 0.01914 0.07149 119 2S -0.00011 -0.00001 0.00561 0.00551 0.01598 120 15 H 1S -0.00005 0.00005 0.04385 0.01468 0.06932 121 2S -0.00037 -0.00004 0.00421 0.00167 0.01547 122 16 H 1S -0.00001 -0.00005 0.04147 -0.04003 0.05907 123 2S -0.00004 -0.00003 0.00426 -0.00781 0.01190 124 17 H 1S -0.00004 -0.00002 0.03657 -0.03986 0.06606 125 2S 0.00006 -0.00005 0.00533 -0.00792 0.01448 126 18 H 1S 0.00000 -0.00004 0.04012 -0.05941 -0.00305 127 2S -0.00000 -0.00005 0.00436 -0.01031 0.00079 128 19 H 1S -0.00000 0.00006 0.03503 -0.06198 -0.00522 129 2S 0.00010 0.00038 0.00483 -0.01242 -0.00188 11 12 13 14 15 O O O O O Eigenvalues -- -0.67173 -0.61099 -0.58060 -0.49859 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31 3 C 1S 0.02871 0.00436 -0.02244 -0.00438 -0.00858 32 2S -0.05842 -0.00762 0.04620 0.00812 0.01842 33 2PX 0.05661 0.04176 0.12875 -0.03742 0.05849 34 2PY 0.07612 -0.02244 -0.10432 -0.01536 0.09651 35 2PZ 0.17156 -0.22535 0.04837 -0.06217 0.00992 36 3S -0.08440 -0.02351 0.05038 0.02130 0.03915 37 3PX 0.03186 0.02839 0.07783 -0.02760 -0.00357 38 3PY 0.02570 -0.00518 -0.05659 -0.00060 0.05875 39 3PZ 0.07529 -0.09851 0.02056 -0.02532 0.00276 40 4XX 0.00430 0.00420 -0.00417 -0.00233 0.00638 41 4YY -0.00043 0.00185 -0.00218 0.00072 -0.00730 42 4ZZ -0.00016 -0.00679 0.00490 0.00128 -0.00241 43 4XY -0.01135 0.00150 0.00609 0.00297 0.00002 44 4XZ -0.00428 0.00295 -0.00238 -0.00464 -0.00213 45 4YZ -0.00462 0.00715 -0.00212 0.00534 -0.00231 46 4 C 1S -0.05373 -0.01100 0.00418 0.01181 0.00427 47 2S 0.11565 0.02373 -0.00880 -0.02556 -0.00395 48 2PX -0.07515 -0.00542 0.04841 0.01125 -0.21692 49 2PY 0.00696 0.04178 0.21043 -0.00104 -0.13171 50 2PZ 0.10138 -0.08274 -0.00228 0.11255 0.00926 51 3S 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0.00764 14 4XZ -0.00624 0.04283 0.02265 0.04166 15 4YZ -0.04923 0.09525 -0.07955 0.01343 16 2 C 1S 0.09028 -0.31875 0.12628 -0.20112 17 2S -0.41789 1.67819 -0.54703 1.07878 18 2PX 0.04292 0.01915 -0.05579 0.02694 19 2PY 0.03185 -0.08193 0.01959 -0.02692 20 2PZ 0.01097 -0.03769 0.00259 -0.04228 21 3S -0.58279 2.32029 -0.98567 1.97728 22 3PX -0.11454 -0.03825 0.34795 -0.12092 23 3PY -0.12637 0.24849 -0.03838 0.10343 24 3PZ -0.06602 0.03613 0.02630 0.12558 25 4XX 0.23092 -1.27185 0.56582 -0.87920 26 4YY 0.37158 -1.25488 0.37097 -0.81659 27 4ZZ 0.34516 -1.18834 0.42361 -0.73720 28 4XY 0.03231 -0.08032 -0.02798 -0.05249 29 4XZ 0.05689 -0.02493 -0.08530 0.01266 30 4YZ 0.03346 -0.06902 -0.05343 -0.03756 31 3 C 1S 0.25925 0.06108 -0.27877 0.21650 32 2S -1.24352 -0.27840 1.31907 -1.19830 33 2PX -0.00203 0.05441 -0.04401 0.01400 34 2PY 0.01794 -0.04535 -0.06499 0.07351 35 2PZ 0.01243 -0.01298 0.00271 -0.03197 36 3S -1.61178 -0.66661 2.39676 -2.08976 37 3PX 0.15792 -0.12277 0.18336 -0.14969 38 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0.00000 119 2S -0.00003 0.00004 0.00000 -0.00003 -0.00001 120 15 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 121 2S -0.00001 -0.00000 0.00001 -0.00002 -0.00001 122 16 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 124 17 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 125 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 126 18 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 127 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 128 19 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 129 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 111 112 113 114 115 111 4YZ 0.00098 112 11 H 1S 0.00001 0.21218 113 2S 0.00000 0.10629 0.13954 114 12 H 1S 0.00249 -0.00041 -0.00575 0.21178 115 2S 0.00057 -0.00617 -0.01547 0.11057 0.15348 116 13 H 1S 0.00223 -0.00041 -0.00586 -0.00042 -0.00726 117 2S 0.00051 -0.00613 -0.01616 -0.00733 -0.02399 118 14 H 1S 0.00000 0.00000 0.00001 -0.00000 0.00034 119 2S 0.00001 -0.00000 0.00003 0.00041 0.00459 120 15 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00002 121 2S 0.00001 -0.00000 -0.00016 -0.00000 -0.00053 122 16 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 123 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 124 17 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 125 2S -0.00000 0.00000 0.00000 -0.00000 -0.00001 126 18 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 127 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 128 19 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 129 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21143 117 2S 0.11065 0.15459 118 14 H 1S -0.00000 -0.00003 0.21475 119 2S -0.00003 -0.00079 0.11588 0.16717 120 15 H 1S -0.00000 0.00027 -0.00046 -0.00795 0.21429 121 2S 0.00016 0.00313 -0.00793 -0.02545 0.11560 122 16 H 1S -0.00000 0.00000 -0.00002 -0.00077 0.00000 123 2S -0.00000 0.00000 -0.00093 -0.00404 0.00041 124 17 H 1S 0.00000 0.00000 -0.00000 -0.00015 -0.00002 125 2S 0.00000 0.00001 -0.00018 -0.00093 -0.00076 126 18 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00000 127 2S -0.00000 -0.00001 -0.00000 0.00009 0.00023 128 19 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 129 2S -0.00000 -0.00000 -0.00000 -0.00013 -0.00000 121 122 123 124 125 121 2S 0.16702 122 16 H 1S 0.00041 0.21452 123 2S 0.00477 0.11513 0.16374 124 17 H 1S -0.00094 -0.00048 -0.00756 0.21558 125 2S -0.00355 -0.00744 -0.02202 0.11622 0.16381 126 18 H 1S 0.00027 0.00000 0.00045 -0.00001 -0.00046 127 2S 0.00275 0.00044 0.00515 -0.00053 -0.00275 128 19 H 1S -0.00000 -0.00001 -0.00053 -0.00001 -0.00047 129 2S -0.00015 -0.00046 -0.00271 -0.00047 -0.00220 126 127 128 129 126 18 H 1S 0.21450 127 2S 0.11528 0.16432 128 19 H 1S -0.00048 -0.00754 0.21556 129 2S -0.00741 -0.02182 0.11607 0.16305 Gross orbital populations: 1 1 1 C 1S 1.99211 2 2S 0.67950 3 2PX 0.70896 4 2PY 0.68736 5 2PZ 0.70731 6 3S 0.59519 7 3PX 0.30311 8 3PY 0.24866 9 3PZ 0.31445 10 4XX 0.00771 11 4YY -0.00461 12 4ZZ 0.00749 13 4XY 0.00661 14 4XZ 0.00263 15 4YZ 0.00584 16 2 C 1S 1.99212 17 2S 0.67945 18 2PX 0.68928 19 2PY 0.70628 20 2PZ 0.70832 21 3S 0.59532 22 3PX 0.26265 23 3PY 0.28744 24 3PZ 0.31618 25 4XX -0.00309 26 4YY 0.00313 27 4ZZ 0.00752 28 4XY 0.00951 29 4XZ 0.00462 30 4YZ 0.00402 31 3 C 1S 1.99216 32 2S 0.67970 33 2PX 0.70032 34 2PY 0.70150 35 2PZ 0.70993 36 3S 0.60121 37 3PX 0.26736 38 3PY 0.30876 39 3PZ 0.33272 40 4XX -0.00265 41 4YY -0.00067 42 4ZZ 0.00543 43 4XY 0.00981 44 4XZ 0.00578 45 4YZ 0.00916 46 4 C 1S 1.99192 47 2S 0.71051 48 2PX 0.72413 49 2PY 0.74960 50 2PZ 0.57111 51 3S 0.45348 52 3PX 0.11360 53 3PY 0.10903 54 3PZ 0.38611 55 4XX 0.00202 56 4YY 0.00124 57 4ZZ -0.02320 58 4XY 0.01279 59 4XZ 0.00503 60 4YZ 0.00706 61 5 C 1S 1.99186 62 2S 0.70393 63 2PX 0.72415 64 2PY 0.75035 65 2PZ 0.58258 66 3S 0.52756 67 3PX 0.19591 68 3PY 0.23023 69 3PZ 0.45550 70 4XX 0.00202 71 4YY 0.00896 72 4ZZ -0.02428 73 4XY 0.01324 74 4XZ 0.00456 75 4YZ 0.00390 76 6 C 1S 1.99212 77 2S 0.68010 78 2PX 0.69716 79 2PY 0.70520 80 2PZ 0.70964 81 3S 0.59217 82 3PX 0.27499 83 3PY 0.28750 84 3PZ 0.32518 85 4XX -0.00169 86 4YY 0.00069 87 4ZZ 0.00510 88 4XY 0.00730 89 4XZ 0.00691 90 4YZ 0.00877 91 7 H 1S 0.52974 92 2S 0.33328 93 8 H 1S 0.52800 94 2S 0.33179 95 9 H 1S 0.53387 96 2S 0.35730 97 10 C 1S 1.99189 98 2S 0.67772 99 2PX 0.70039 100 2PY 0.72107 101 2PZ 0.71130 102 3S 0.64404 103 3PX 0.31003 104 3PY 0.36856 105 3PZ 0.35861 106 4XX -0.00153 107 4YY 0.00519 108 4ZZ 0.00403 109 4XY 0.00722 110 4XZ 0.00718 111 4YZ 0.00690 112 11 H 1S 0.52685 113 2S 0.32329 114 12 H 1S 0.52462 115 2S 0.32702 116 13 H 1S 0.52413 117 2S 0.32723 118 14 H 1S 0.52941 119 2S 0.33534 120 15 H 1S 0.52785 121 2S 0.33211 122 16 H 1S 0.53069 123 2S 0.33460 124 17 H 1S 0.53209 125 2S 0.33927 126 18 H 1S 0.53068 127 2S 0.33532 128 19 H 1S 0.53210 129 2S 0.33922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995921 0.375841 -0.037595 -0.013814 -0.039894 0.375232 2 C 0.375841 5.001968 0.360458 -0.027820 -0.014147 -0.039323 3 C -0.037595 0.360458 5.110561 0.377479 -0.043050 -0.031611 4 C -0.013814 -0.027820 0.377479 4.610515 0.727321 -0.023941 5 C -0.039894 -0.014147 -0.043050 0.727321 4.943980 0.355936 6 C 0.375232 -0.039323 -0.031611 -0.023941 0.355936 5.047637 7 H -0.034511 0.005564 0.000069 0.001565 -0.033457 0.367731 8 H -0.031758 -0.005926 0.001212 -0.004092 -0.034045 0.360016 9 H 0.004603 -0.000237 0.007947 -0.036363 0.350679 -0.057480 10 C -0.000062 0.004615 -0.078203 0.366063 -0.039829 0.007658 11 H 0.000017 -0.000167 0.004733 -0.027704 -0.004219 -0.000001 12 H 0.000048 -0.000194 -0.001304 -0.030180 -0.000605 -0.000240 13 H -0.000041 0.000163 -0.000989 -0.033709 -0.000951 -0.000116 14 H 0.005434 -0.034509 0.365916 -0.039607 0.002088 0.000090 15 H -0.005872 -0.030413 0.354501 -0.032802 -0.003191 0.001172 16 H -0.043301 0.377750 -0.039646 -0.002794 0.000629 -0.003865 17 H -0.034024 0.367322 -0.031308 0.003672 0.000535 0.004656 18 H 0.377815 -0.044093 -0.003391 0.000174 -0.001565 -0.040125 19 H 0.368285 -0.034101 0.004731 0.000470 0.004250 -0.032297 7 8 9 10 11 12 1 C -0.034511 -0.031758 0.004603 -0.000062 0.000017 0.000048 2 C 0.005564 -0.005926 -0.000237 0.004615 -0.000167 -0.000194 3 C 0.000069 0.001212 0.007947 -0.078203 0.004733 -0.001304 4 C 0.001565 -0.004092 -0.036363 0.366063 -0.027704 -0.030180 5 C -0.033457 -0.034045 0.350679 -0.039829 -0.004219 -0.000605 6 C 0.367731 0.360016 -0.057480 0.007658 -0.000001 -0.000240 7 H 0.607882 -0.041369 -0.003258 -0.000144 -0.000010 -0.000003 8 H -0.041369 0.610762 0.001540 -0.000213 -0.000001 0.000029 9 H -0.003258 0.001540 0.631618 -0.015887 0.008217 0.000282 10 C -0.000144 -0.000213 -0.015887 5.187796 0.361439 0.359422 11 H -0.000010 -0.000001 0.008217 0.361439 0.564299 -0.027796 12 H -0.000003 0.000029 0.000282 0.359422 -0.027796 0.586404 13 H 0.000015 -0.000007 0.000134 0.364401 -0.028557 -0.039001 14 H -0.000006 0.000106 -0.000168 -0.003963 0.000043 0.005335 15 H 0.000096 -0.000066 -0.000226 -0.000238 -0.000160 -0.000551 16 H 0.000063 0.003350 -0.000066 -0.000027 -0.000001 0.000005 17 H -0.000142 -0.000148 0.000012 -0.000144 0.000003 -0.000008 18 H -0.006115 0.005671 -0.000032 -0.000095 0.000000 0.000003 19 H -0.000951 -0.005279 -0.000143 0.000005 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000041 0.005434 -0.005872 -0.043301 -0.034024 0.377815 2 C 0.000163 -0.034509 -0.030413 0.377750 0.367322 -0.044093 3 C -0.000989 0.365916 0.354501 -0.039646 -0.031308 -0.003391 4 C -0.033709 -0.039607 -0.032802 -0.002794 0.003672 0.000174 5 C -0.000951 0.002088 -0.003191 0.000629 0.000535 -0.001565 6 C -0.000116 0.000090 0.001172 -0.003865 0.004656 -0.040125 7 H 0.000015 -0.000006 0.000096 0.000063 -0.000142 -0.006115 8 H -0.000007 0.000106 -0.000066 0.003350 -0.000148 0.005671 9 H 0.000134 -0.000168 -0.000226 -0.000066 0.000012 -0.000032 10 C 0.364401 -0.003963 -0.000238 -0.000027 -0.000144 -0.000095 11 H -0.028557 0.000043 -0.000160 -0.000001 0.000003 0.000000 12 H -0.039001 0.005335 -0.000551 0.000005 -0.000008 0.000003 13 H 0.587314 -0.000851 0.003557 0.000003 0.000007 -0.000010 14 H -0.000851 0.613681 -0.041785 -0.005756 -0.001265 0.000095 15 H 0.003557 -0.041785 0.612508 0.005594 -0.005256 0.003243 16 H 0.000003 -0.005756 0.005594 0.608523 -0.037501 0.006039 17 H 0.000007 -0.001265 -0.005256 -0.037501 0.611838 -0.003737 18 H -0.000010 0.000095 0.003243 0.006039 -0.003737 0.609379 19 H -0.000001 -0.000137 -0.000149 -0.003705 -0.003149 -0.037254 19 1 C 0.368285 2 C -0.034101 3 C 0.004731 4 C 0.000470 5 C 0.004250 6 C -0.032297 7 H -0.000951 8 H -0.005279 9 H -0.000143 10 C 0.000005 11 H -0.000000 12 H 0.000000 13 H -0.000001 14 H -0.000137 15 H -0.000149 16 H -0.003705 17 H -0.003149 18 H -0.037254 19 H 0.610744 Mulliken charges: 1 1 C -0.262324 2 C -0.262750 3 C -0.320511 4 C 0.185566 5 C -0.170465 6 C -0.291132 7 H 0.136980 8 H 0.140217 9 H 0.108829 10 C -0.512593 11 H 0.149864 12 H 0.148355 13 H 0.148638 14 H 0.135258 15 H 0.140039 16 H 0.134707 17 H 0.128640 18 H 0.133999 19 H 0.128682 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000357 2 C 0.000597 3 C -0.045214 4 C 0.185566 5 C -0.061636 6 C -0.013935 10 C -0.065736 Electronic spatial extent (au): = 827.9654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0445 Y= -0.2092 Z= 0.0241 Tot= 0.2152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9583 YY= -43.8480 ZZ= -45.2629 XY= 0.3644 XZ= -0.0998 YZ= -0.1645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3981 YY= 0.5084 ZZ= -0.9065 XY= 0.3644 XZ= -0.0998 YZ= -0.1645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2401 YYY= 2.0580 ZZZ= 0.3074 XYY= -0.7260 XXY= 0.2973 XXZ= -0.5106 XZZ= 0.6929 YZZ= -1.5750 YYZ= 0.1845 XYZ= -0.2065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -692.4655 YYYY= -352.5550 ZZZZ= -92.1421 XXXY= -0.8861 XXXZ= -1.1669 YYYX= -3.0487 YYYZ= 0.3156 ZZZX= -1.0473 ZZZY= -0.6842 XXYY= -171.7569 XXZZ= -129.8371 YYZZ= -75.4472 XXYZ= 0.0098 YYXZ= 1.9152 ZZXY= 3.2192 N-N= 3.055645405657D+02 E-N=-1.244172615261D+03 KE= 2.711879969080D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.180055 15.881414 2 O -10.178399 15.885245 3 O -10.177753 15.884838 4 O -10.175651 15.884588 5 O -10.175083 15.886295 6 O -10.174108 15.882172 7 O -10.168601 15.881291 8 O -0.827044 1.360178 9 O -0.757399 1.407707 10 O -0.731879 1.423839 11 O -0.671729 1.424547 12 O -0.610992 1.393624 13 O -0.580601 1.343233 14 O -0.498587 1.109351 15 O -0.468021 0.990932 16 O -0.438956 1.077387 17 O -0.422067 0.978710 18 O -0.420793 1.113933 19 O -0.401385 0.980212 20 O -0.385121 1.223389 21 O -0.366645 1.234856 22 O -0.363760 1.080503 23 O -0.354879 1.252850 24 O -0.321247 1.115590 25 O -0.309093 1.373298 26 O -0.296948 1.377685 27 O -0.224369 1.146333 28 V 0.036509 1.297449 29 V 0.092460 0.913750 30 V 0.117785 0.969180 31 V 0.131573 0.881523 32 V 0.134522 0.906815 33 V 0.156519 1.054659 34 V 0.170502 0.964191 35 V 0.172229 1.144519 36 V 0.179189 1.114872 37 V 0.186607 1.103609 38 V 0.187898 1.073605 39 V 0.198407 1.123575 40 V 0.207361 1.084751 41 V 0.217885 1.522318 42 V 0.252021 1.492870 43 V 0.266948 1.580778 44 V 0.275408 1.581815 45 V 0.280689 1.597076 46 V 0.347383 1.476642 47 V 0.447140 1.464833 48 V 0.511993 1.845601 49 V 0.529555 1.856276 50 V 0.532463 1.845230 51 V 0.551451 1.774588 52 V 0.564900 1.781976 53 V 0.573406 2.105973 54 V 0.589070 1.961855 55 V 0.622125 2.300752 56 V 0.640266 2.384489 57 V 0.657951 2.588084 58 V 0.678457 2.302491 59 V 0.706670 2.460207 60 V 0.720668 2.231437 61 V 0.737068 2.278244 62 V 0.753545 2.386171 63 V 0.786826 2.218308 64 V 0.795302 2.447047 65 V 0.825366 2.424051 66 V 0.849746 2.643914 67 V 0.854802 2.672181 68 V 0.865562 2.616590 69 V 0.883581 2.494392 70 V 0.901446 2.529094 71 V 0.910345 2.590434 72 V 0.919482 2.474043 73 V 0.934994 2.399575 74 V 0.947642 2.465986 75 V 0.951418 2.540814 76 V 0.960648 2.624696 77 V 0.968718 2.701668 78 V 0.980171 2.708430 79 V 1.028930 2.137054 80 V 1.111471 2.094258 81 V 1.174993 2.362591 82 V 1.185579 2.359727 83 V 1.269660 2.427746 84 V 1.387816 2.501212 85 V 1.430350 2.542546 86 V 1.452616 2.581305 87 V 1.487604 2.547633 88 V 1.503868 2.604941 89 V 1.636277 2.752736 90 V 1.643461 2.809723 91 V 1.693083 2.783107 92 V 1.756961 3.082667 93 V 1.824722 3.048471 94 V 1.838633 3.118492 95 V 1.866907 3.186854 96 V 1.898522 3.212527 97 V 1.917798 3.185265 98 V 1.938738 3.194634 99 V 1.953168 3.157505 100 V 1.967026 3.228987 101 V 1.983028 3.280016 102 V 2.009319 3.374066 103 V 2.127252 3.435651 104 V 2.149052 3.537778 105 V 2.162281 3.509870 106 V 2.194337 3.603823 107 V 2.236515 3.600544 108 V 2.270715 3.588920 109 V 2.338147 3.720159 110 V 2.355349 3.715394 111 V 2.384347 3.740771 112 V 2.401026 3.816994 113 V 2.412548 3.781604 114 V 2.460182 3.796141 115 V 2.501754 3.803350 116 V 2.573886 4.127442 117 V 2.577930 4.103059 118 V 2.678158 4.290700 119 V 2.702939 4.290775 120 V 2.724598 4.349085 121 V 2.945284 4.793520 122 V 3.058886 4.755612 123 V 4.116861 10.180817 124 V 4.197133 10.290644 125 V 4.209317 10.254231 126 V 4.316939 10.303635 127 V 4.444213 10.286961 128 V 4.490323 10.491517 129 V 4.615814 10.348896 Total kinetic energy from orbitals= 2.711879969080D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/509367/Gau-25495.EIn" output file "/scratch/webmo-13362/509367/Gau-25495.EOu" message file "/scratch/webmo-13362/509367/Gau-25495.EMs" fchk file "/scratch/webmo-13362/509367/Gau-25495.EFC" mat. el file "/scratch/webmo-13362/509367/Gau-25495.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/509367/Gau-25495.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 52 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 52 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 52 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 125 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 125 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 125 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 156 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 19 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 38 to matrix element file. Write BOND TYPES from file 0 offset 0 length 38 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 19 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 19 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 76 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 19 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 19 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 19 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 19 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 19 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 19 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 19 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 57 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 57 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 8385 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 8385 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 8385 length 8385 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 8385 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 16641 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 25155 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 129 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 16641 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 8385 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 8385 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 8385 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 8385 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C7H12 1-methylcyclohexene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17507 2 C 1 s Val( 2s) 1.03889 -0.15024 3 C 1 s Ryd( 3s) 0.00054 1.44695 4 C 1 s Ryd( 4s) 0.00004 4.29891 5 C 1 px Val( 2p) 1.18673 -0.06053 6 C 1 px Ryd( 3p) 0.00368 0.82145 7 C 1 py Val( 2p) 1.02712 -0.03199 8 C 1 py Ryd( 3p) 0.00130 0.63161 9 C 1 pz Val( 2p) 1.19435 -0.06261 10 C 1 pz Ryd( 3p) 0.00198 0.74583 11 C 1 dxy Ryd( 3d) 0.00055 2.11437 12 C 1 dxz Ryd( 3d) 0.00035 1.96568 13 C 1 dyz Ryd( 3d) 0.00047 2.04162 14 C 1 dx2y2 Ryd( 3d) 0.00114 2.16783 15 C 1 dz2 Ryd( 3d) 0.00155 2.21190 16 C 2 s Cor( 1s) 1.99999 -10.17559 17 C 2 s Val( 2s) 1.03756 -0.14988 18 C 2 s Ryd( 3s) 0.00057 1.44705 19 C 2 s Ryd( 4s) 0.00004 4.30853 20 C 2 px Val( 2p) 1.05632 -0.03743 21 C 2 px Ryd( 3p) 0.00167 0.65954 22 C 2 py Val( 2p) 1.15332 -0.05493 23 C 2 py Ryd( 3p) 0.00332 0.78923 24 C 2 pz Val( 2p) 1.19818 -0.06381 25 C 2 pz Ryd( 3p) 0.00218 0.75784 26 C 2 dxy Ryd( 3d) 0.00087 2.11590 27 C 2 dxz Ryd( 3d) 0.00037 1.98426 28 C 2 dyz Ryd( 3d) 0.00046 2.02630 29 C 2 dx2y2 Ryd( 3d) 0.00080 2.17573 30 C 2 dz2 Ryd( 3d) 0.00154 2.21361 31 C 3 s Cor( 1s) 1.99999 -10.17836 32 C 3 s Val( 2s) 1.03491 -0.14523 33 C 3 s Ryd( 3s) 0.00058 1.47996 34 C 3 s Ryd( 4s) 0.00004 4.32354 35 C 3 px Val( 2p) 1.07882 -0.04241 36 C 3 px Ryd( 3p) 0.00237 0.72897 37 C 3 py Val( 2p) 1.12782 -0.04869 38 C 3 py Ryd( 3p) 0.00176 0.63831 39 C 3 pz Val( 2p) 1.22902 -0.07382 40 C 3 pz Ryd( 3p) 0.00193 0.82762 41 C 3 dxy Ryd( 3d) 0.00083 2.15416 42 C 3 dxz Ryd( 3d) 0.00061 1.99999 43 C 3 dyz Ryd( 3d) 0.00105 2.06603 44 C 3 dx2y2 Ryd( 3d) 0.00063 2.23949 45 C 3 dz2 Ryd( 3d) 0.00104 2.15075 46 C 4 s Cor( 1s) 2.00000 -10.18000 47 C 4 s Val( 2s) 0.89235 -0.05394 48 C 4 s Ryd( 3s) 0.00060 1.02946 49 C 4 s Ryd( 4s) 0.00006 4.31577 50 C 4 px Val( 2p) 1.04808 0.00629 51 C 4 px Ryd( 3p) 0.00321 1.07718 52 C 4 py Val( 2p) 1.07222 0.01693 53 C 4 py Ryd( 3p) 0.00316 0.90863 54 C 4 pz Val( 2p) 0.99656 -0.07616 55 C 4 pz Ryd( 3p) 0.00266 0.71232 56 C 4 dxy Ryd( 3d) 0.00087 2.42385 57 C 4 dxz Ryd( 3d) 0.00044 1.93691 58 C 4 dyz Ryd( 3d) 0.00075 1.99462 59 C 4 dx2y2 Ryd( 3d) 0.00080 2.41057 60 C 4 dz2 Ryd( 3d) 0.00055 2.24471 61 C 5 s Cor( 1s) 2.00000 -10.16859 62 C 5 s Val( 2s) 0.95883 -0.07045 63 C 5 s Ryd( 3s) 0.00068 1.08738 64 C 5 s Ryd( 4s) 0.00006 4.20778 65 C 5 px Val( 2p) 1.06036 0.00939 66 C 5 px Ryd( 3p) 0.00309 0.90460 67 C 5 py Val( 2p) 1.16825 -0.00532 68 C 5 py Ryd( 3p) 0.00320 0.89327 69 C 5 pz Val( 2p) 1.02937 -0.08354 70 C 5 pz Ryd( 3p) 0.00192 0.64600 71 C 5 dxy Ryd( 3d) 0.00114 2.37152 72 C 5 dxz Ryd( 3d) 0.00034 1.94056 73 C 5 dyz Ryd( 3d) 0.00061 1.90684 74 C 5 dx2y2 Ryd( 3d) 0.00083 2.34511 75 C 5 dz2 Ryd( 3d) 0.00075 2.20860 76 C 6 s Cor( 1s) 1.99999 -10.17771 77 C 6 s Val( 2s) 1.03995 -0.14736 78 C 6 s Ryd( 3s) 0.00055 1.42612 79 C 6 s Ryd( 4s) 0.00004 4.34571 80 C 6 px Val( 2p) 1.07236 -0.03544 81 C 6 px Ryd( 3p) 0.00153 0.62902 82 C 6 py Val( 2p) 1.13612 -0.05238 83 C 6 py Ryd( 3p) 0.00298 0.71076 84 C 6 pz Val( 2p) 1.22514 -0.07041 85 C 6 pz Ryd( 3p) 0.00191 0.80292 86 C 6 dxy Ryd( 3d) 0.00052 2.10350 87 C 6 dxz Ryd( 3d) 0.00071 1.97175 88 C 6 dyz Ryd( 3d) 0.00103 2.11899 89 C 6 dx2y2 Ryd( 3d) 0.00088 2.25231 90 C 6 dz2 Ryd( 3d) 0.00101 2.13815 91 H 7 s Val( 1s) 0.75547 0.11066 92 H 7 s Ryd( 2s) 0.00127 0.66767 93 H 8 s Val( 1s) 0.76065 0.10429 94 H 8 s Ryd( 2s) 0.00166 0.68061 95 H 9 s Val( 1s) 0.77607 0.11428 96 H 9 s Ryd( 2s) 0.00133 0.62899 97 C 10 s Cor( 1s) 1.99999 -10.17407 98 C 10 s Val( 2s) 1.10148 -0.17171 99 C 10 s Ryd( 3s) 0.00023 1.30092 100 C 10 s Ryd( 4s) 0.00002 4.25951 101 C 10 px Val( 2p) 1.09433 -0.04436 102 C 10 px Ryd( 3p) 0.00078 0.54378 103 C 10 py Val( 2p) 1.24945 -0.07663 104 C 10 py Ryd( 3p) 0.00263 0.69936 105 C 10 pz Val( 2p) 1.23719 -0.07771 106 C 10 pz Ryd( 3p) 0.00021 0.65089 107 C 10 dxy Ryd( 3d) 0.00068 2.09089 108 C 10 dxz Ryd( 3d) 0.00070 1.93509 109 C 10 dyz Ryd( 3d) 0.00105 2.03543 110 C 10 dx2y2 Ryd( 3d) 0.00089 2.20422 111 C 10 dz2 Ryd( 3d) 0.00088 2.11001 112 H 11 s Val( 1s) 0.76245 0.10801 113 H 11 s Ryd( 2s) 0.00095 0.67689 114 H 12 s Val( 1s) 0.76373 0.09850 115 H 12 s Ryd( 2s) 0.00128 0.67878 116 H 13 s Val( 1s) 0.76313 0.09831 117 H 13 s Ryd( 2s) 0.00127 0.67596 118 H 14 s Val( 1s) 0.75772 0.10614 119 H 14 s Ryd( 2s) 0.00149 0.67996 120 H 15 s Val( 1s) 0.76031 0.10131 121 H 15 s Ryd( 2s) 0.00177 0.68632 122 H 16 s Val( 1s) 0.76887 0.10811 123 H 16 s Ryd( 2s) 0.00168 0.68105 124 H 17 s Val( 1s) 0.76040 0.11477 125 H 17 s Ryd( 2s) 0.00124 0.65997 126 H 18 s Val( 1s) 0.76922 0.10842 127 H 18 s Ryd( 2s) 0.00171 0.68102 128 H 19 s Val( 1s) 0.76084 0.11530 129 H 19 s Ryd( 2s) 0.00120 0.66030 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.45870 1.99999 4.44710 0.01161 6.45870 C 2 -0.45720 1.99999 4.44539 0.01182 6.45720 C 3 -0.48142 1.99999 4.47059 0.01084 6.48142 C 4 -0.02229 2.00000 4.00920 0.01309 6.02229 C 5 -0.22943 2.00000 4.21680 0.01263 6.22943 C 6 -0.48474 1.99999 4.47358 0.01117 6.48474 H 7 0.24327 0.00000 0.75547 0.00127 0.75673 H 8 0.23769 0.00000 0.76065 0.00166 0.76231 H 9 0.22260 0.00000 0.77607 0.00133 0.77740 C 10 -0.69051 1.99999 4.68245 0.00807 6.69051 H 11 0.23660 0.00000 0.76245 0.00095 0.76340 H 12 0.23499 0.00000 0.76373 0.00128 0.76501 H 13 0.23560 0.00000 0.76313 0.00127 0.76440 H 14 0.24079 0.00000 0.75772 0.00149 0.75921 H 15 0.23792 0.00000 0.76031 0.00177 0.76208 H 16 0.22945 0.00000 0.76887 0.00168 0.77055 H 17 0.23836 0.00000 0.76040 0.00124 0.76164 H 18 0.22907 0.00000 0.76922 0.00171 0.77093 H 19 0.23795 0.00000 0.76084 0.00120 0.76205 ==================================================================== * Total * 0.00000 13.99996 39.90396 0.09608 54.00000 Natural Population --------------------------------------------------------- Core 13.99996 ( 99.9997% of 14) Valence 39.90396 ( 99.7599% of 40) Natural Minimal Basis 53.90392 ( 99.8221% of 54) Natural Rydberg Basis 0.09608 ( 0.1779% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 2 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 3 [core]2s( 1.03)2p( 3.44)3p( 0.01) C 4 [core]2s( 0.89)2p( 3.12)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2s( 1.04)2p( 3.43)3p( 0.01) H 7 1s( 0.76) H 8 1s( 0.76) H 9 1s( 0.78) C 10 [core]2s( 1.10)2p( 3.58) H 11 1s( 0.76) H 12 1s( 0.76) H 13 1s( 0.76) H 14 1s( 0.76) H 15 1s( 0.76) H 16 1s( 0.77) H 17 1s( 0.76) H 18 1s( 0.77) H 19 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 53.58374 0.41626 7 20 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99996 (100.000% of 14) Valence Lewis 39.58378 ( 98.959% of 40) ================== ============================= Total Lewis 53.58374 ( 99.229% of 54) ----------------------------------------------------- Valence non-Lewis 0.35205 ( 0.652% of 54) Rydberg non-Lewis 0.06421 ( 0.119% of 54) ================== ============================= Total non-Lewis 0.41626 ( 0.771% of 54) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98567) BD ( 1) C 1- C 2 ( 49.95%) 0.7068* C 1 s( 27.04%)p 2.70( 72.91%)d 0.00( 0.05%) 0.0000 0.5200 -0.0060 -0.0022 -0.3752 0.0193 -0.6729 -0.0177 -0.3672 -0.0027 0.0139 0.0087 0.0129 -0.0068 -0.0048 ( 50.05%) 0.7075* C 2 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 -0.0059 -0.0022 0.3960 0.0248 0.6599 -0.0085 0.3682 0.0037 0.0128 0.0068 0.0138 -0.0085 -0.0048 9. (1.98432) BD ( 1) C 1- C 6 ( 49.70%) 0.7050* C 1 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0000 0.5181 -0.0076 -0.0022 -0.3569 0.0169 0.7353 0.0188 -0.2495 0.0012 -0.0149 0.0062 -0.0101 -0.0093 -0.0082 ( 50.30%) 0.7092* C 6 s( 27.46%)p 2.64( 72.50%)d 0.00( 0.05%) 0.0000 0.5239 -0.0067 -0.0020 0.3660 0.0199 -0.7273 0.0078 0.2480 0.0080 -0.0122 0.0041 -0.0100 -0.0112 -0.0087 10. (1.98217) BD ( 1) C 1- H 18 ( 61.64%) 0.7851* C 1 s( 22.59%)p 3.42( 77.32%)d 0.00( 0.09%) 0.0000 0.4752 0.0090 0.0020 -0.0679 0.0209 -0.0715 0.0009 0.8735 -0.0031 0.0006 -0.0053 -0.0042 -0.0001 0.0289 ( 38.36%) 0.6194* H 18 s(100.00%) 1.0000 0.0029 11. (1.98316) BD ( 1) C 1- H 19 ( 61.96%) 0.7872* C 1 s( 23.47%)p 3.26( 76.44%)d 0.00( 0.09%) 0.0000 0.4845 0.0021 0.0017 0.8518 -0.0087 0.0060 -0.0022 -0.1963 0.0160 0.0005 -0.0114 -0.0001 0.0239 -0.0122 ( 38.04%) 0.6167* H 19 s(100.00%) 1.0000 0.0016 12. (1.98422) BD ( 1) C 2- C 3 ( 49.51%) 0.7036* C 2 s( 26.87%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0000 0.5183 -0.0083 -0.0021 -0.8256 -0.0084 -0.0345 -0.0244 0.2173 -0.0005 -0.0003 -0.0105 0.0005 0.0180 -0.0091 ( 50.49%) 0.7105* C 3 s( 27.68%)p 2.61( 72.27%)d 0.00( 0.05%) 0.0000 0.5260 -0.0094 -0.0022 0.8219 0.0019 0.0288 -0.0210 -0.2142 -0.0070 0.0027 -0.0094 -0.0011 0.0168 -0.0092 13. (1.98211) BD ( 1) C 2- H 16 ( 61.66%) 0.7852* C 2 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 0.4748 0.0092 0.0019 0.0651 0.0095 0.0737 -0.0185 -0.8738 0.0040 0.0005 -0.0031 -0.0053 -0.0002 0.0291 ( 38.34%) 0.6192* H 16 s(100.00%) 1.0000 0.0028 14. (1.98314) BD ( 1) C 2- H 17 ( 61.98%) 0.7873* C 2 s( 23.43%)p 3.27( 76.49%)d 0.00( 0.09%) 0.0000 0.4840 0.0024 0.0017 0.3948 -0.0013 -0.7459 0.0086 0.2289 -0.0164 -0.0192 0.0061 -0.0116 -0.0135 -0.0115 ( 38.02%) 0.6166* H 17 s(100.00%) 1.0000 0.0017 15. (1.97673) BD ( 1) C 3- C 4 ( 50.18%) 0.7083* C 3 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.06%) 0.0000 0.5263 -0.0066 -0.0019 -0.3752 -0.0130 0.7611 -0.0007 -0.0455 0.0000 -0.0160 0.0009 -0.0021 -0.0127 -0.0116 ( 49.82%) 0.7059* C 4 s( 30.60%)p 2.27( 69.35%)d 0.00( 0.05%) 0.0000 0.5531 0.0079 0.0012 0.3777 -0.0145 -0.7407 -0.0009 0.0448 0.0017 -0.0140 0.0006 -0.0021 -0.0103 -0.0145 16. (1.97651) BD ( 1) C 3- H 14 ( 62.10%) 0.7880* C 3 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.08%) 0.0000 0.4752 0.0052 0.0018 -0.4206 0.0072 -0.5668 -0.0038 -0.5243 0.0125 0.0158 0.0155 0.0185 -0.0041 0.0005 ( 37.90%) 0.6156* H 14 s(100.00%) 1.0000 0.0026 17. (1.97225) BD ( 1) C 3- H 15 ( 62.01%) 0.7875* C 3 s( 22.02%)p 3.54( 77.89%)d 0.00( 0.09%) 0.0000 0.4692 0.0079 0.0017 -0.0751 -0.0038 -0.3120 -0.0109 0.8220 -0.0076 0.0018 -0.0054 -0.0156 -0.0028 0.0240 ( 37.99%) 0.6164* H 15 s(100.00%) 1.0000 0.0035 18. (1.98207) BD ( 1) C 4- C 5 ( 50.72%) 0.7122* C 4 s( 38.09%)p 1.62( 61.86%)d 0.00( 0.06%) 0.0000 0.6171 -0.0090 -0.0023 0.4115 -0.0017 0.6668 0.0245 -0.0632 -0.0010 0.0175 -0.0015 -0.0026 -0.0081 -0.0135 ( 49.28%) 0.7020* C 5 s( 39.08%)p 1.56( 60.85%)d 0.00( 0.07%) 0.0000 0.6250 -0.0118 -0.0030 -0.4034 -0.0261 -0.6654 -0.0089 0.0472 0.0002 0.0184 -0.0015 -0.0028 -0.0112 -0.0156 19. (1.94420) BD ( 2) C 4- C 5 ( 49.12%) 0.7008* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0024 -0.0017 0.0000 0.0268 0.0010 0.0757 -0.0020 0.9962 -0.0186 0.0018 0.0146 0.0228 -0.0015 -0.0033 ( 50.88%) 0.7133* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0059 0.0017 -0.0004 0.0082 -0.0016 0.0714 -0.0010 0.9969 -0.0184 -0.0012 -0.0122 -0.0237 0.0016 0.0033 20. (1.98277) BD ( 1) C 4- C 10 ( 50.21%) 0.7086* C 4 s( 31.23%)p 2.20( 68.72%)d 0.00( 0.05%) 0.0000 0.5589 0.0009 0.0011 -0.8287 0.0034 -0.0039 0.0029 0.0213 -0.0009 0.0005 -0.0014 -0.0006 0.0172 -0.0137 ( 49.79%) 0.7056* C 10 s( 29.52%)p 2.39( 70.43%)d 0.00( 0.06%) 0.0000 0.5432 -0.0089 -0.0024 0.8387 0.0042 0.0111 0.0019 -0.0261 -0.0002 -0.0001 -0.0011 0.0000 0.0208 -0.0115 21. (1.98172) BD ( 1) C 5- C 6 ( 49.43%) 0.7030* C 5 s( 32.70%)p 2.06( 67.24%)d 0.00( 0.06%) 0.0000 0.5718 -0.0027 -0.0002 0.8184 0.0036 0.0397 0.0306 -0.0129 -0.0031 0.0001 -0.0003 -0.0007 0.0184 -0.0152 ( 50.57%) 0.7111* C 6 s( 27.47%)p 2.64( 72.47%)d 0.00( 0.06%) 0.0000 0.5240 -0.0101 -0.0012 -0.8496 -0.0118 -0.0474 0.0211 0.0084 -0.0025 0.0031 -0.0006 -0.0003 0.0200 -0.0120 22. (1.98009) BD ( 1) C 5- H 9 ( 61.27%) 0.7828* C 5 s( 28.15%)p 2.55( 71.77%)d 0.00( 0.08%) 0.0000 0.5304 0.0121 0.0029 -0.4073 0.0100 0.7408 -0.0046 -0.0529 0.0004 -0.0206 0.0015 -0.0032 -0.0117 -0.0164 ( 38.73%) 0.6223* H 9 s(100.00%) 1.0000 0.0027 23. (1.97617) BD ( 1) C 6- H 7 ( 62.18%) 0.7885* C 6 s( 22.80%)p 3.38( 77.12%)d 0.00( 0.08%) 0.0000 0.4774 0.0053 0.0015 0.2627 0.0023 0.6542 -0.0044 0.5235 -0.0138 0.0108 0.0079 0.0227 -0.0121 0.0006 ( 37.82%) 0.6150* H 7 s(100.00%) 1.0000 0.0020 24. (1.97227) BD ( 1) C 6- H 8 ( 62.01%) 0.7874* C 6 s( 22.26%)p 3.49( 77.65%)d 0.00( 0.09%) 0.0000 0.4718 0.0086 0.0013 0.2716 0.0034 0.1988 0.0100 -0.8142 0.0096 0.0035 -0.0133 -0.0109 0.0009 0.0233 ( 37.99%) 0.6164* H 8 s(100.00%) 1.0000 0.0033 25. (1.99053) BD ( 1) C 10- H 11 ( 61.86%) 0.7865* C 10 s( 24.13%)p 3.14( 75.79%)d 0.00( 0.08%) 0.0000 0.4912 0.0007 0.0008 -0.3292 -0.0110 0.8055 -0.0107 -0.0230 0.0010 -0.0164 0.0003 -0.0012 -0.0180 -0.0147 ( 38.14%) 0.6176* H 11 s(100.00%) 1.0000 0.0008 26. (1.98193) BD ( 1) C 10- H 12 ( 61.80%) 0.7862* C 10 s( 23.19%)p 3.31( 76.73%)d 0.00( 0.08%) 0.0000 0.4815 0.0030 0.0007 -0.3268 -0.0130 -0.4464 0.0075 -0.6790 0.0013 0.0094 0.0130 0.0210 -0.0037 0.0114 ( 38.20%) 0.6180* H 12 s(100.00%) 1.0000 0.0021 27. (1.98174) BD ( 1) C 10- H 13 ( 61.82%) 0.7863* C 10 s( 23.15%)p 3.32( 76.77%)d 0.00( 0.08%) 0.0000 0.4811 0.0034 0.0007 -0.2833 -0.0133 -0.3880 0.0073 0.7325 -0.0013 0.0070 -0.0120 -0.0198 -0.0027 0.0157 ( 38.18%) 0.6179* H 13 s(100.00%) 1.0000 0.0021 ---------------- non-Lewis ---------------------------------------------------- 28. (0.01533) BD*( 1) C 1- C 2 ( 50.05%) 0.7075* C 1 s( 27.04%)p 2.70( 72.91%)d 0.00( 0.05%) 0.0000 -0.5200 0.0060 0.0022 0.3752 -0.0193 0.6729 0.0177 0.3672 0.0027 -0.0139 -0.0087 -0.0129 0.0068 0.0048 ( 49.95%) -0.7068* C 2 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 -0.5206 0.0059 0.0022 -0.3960 -0.0248 -0.6599 0.0085 -0.3682 -0.0037 -0.0128 -0.0068 -0.0138 0.0085 0.0048 29. (0.01301) BD*( 1) C 1- C 6 ( 50.30%) 0.7092* C 1 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0000 -0.5181 0.0076 0.0022 0.3569 -0.0169 -0.7353 -0.0188 0.2495 -0.0012 0.0149 -0.0062 0.0101 0.0093 0.0082 ( 49.70%) -0.7050* C 6 s( 27.46%)p 2.64( 72.50%)d 0.00( 0.05%) 0.0000 -0.5239 0.0067 0.0020 -0.3660 -0.0199 0.7273 -0.0078 -0.2480 -0.0080 0.0122 -0.0041 0.0100 0.0112 0.0087 30. (0.01435) BD*( 1) C 1- H 18 ( 38.36%) 0.6194* C 1 s( 22.59%)p 3.42( 77.32%)d 0.00( 0.09%) 0.0000 -0.4752 -0.0090 -0.0020 0.0679 -0.0209 0.0715 -0.0009 -0.8735 0.0031 -0.0006 0.0053 0.0042 0.0001 -0.0289 ( 61.64%) -0.7851* H 18 s(100.00%) -1.0000 -0.0029 31. (0.01056) BD*( 1) C 1- H 19 ( 38.04%) 0.6167* C 1 s( 23.47%)p 3.26( 76.44%)d 0.00( 0.09%) 0.0000 -0.4845 -0.0021 -0.0017 -0.8518 0.0087 -0.0060 0.0022 0.1963 -0.0160 -0.0005 0.0114 0.0001 -0.0239 0.0122 ( 61.96%) -0.7872* H 19 s(100.00%) -1.0000 -0.0016 32. (0.01210) BD*( 1) C 2- C 3 ( 50.49%) 0.7105* C 2 s( 26.87%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0000 -0.5183 0.0083 0.0021 0.8256 0.0084 0.0345 0.0244 -0.2173 0.0005 0.0003 0.0105 -0.0005 -0.0180 0.0091 ( 49.51%) -0.7036* C 3 s( 27.68%)p 2.61( 72.27%)d 0.00( 0.05%) 0.0000 -0.5260 0.0094 0.0022 -0.8219 -0.0019 -0.0288 0.0210 0.2142 0.0070 -0.0027 0.0094 0.0011 -0.0168 0.0092 33. (0.01431) BD*( 1) C 2- H 16 ( 38.34%) 0.6192* C 2 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 -0.4748 -0.0092 -0.0019 -0.0651 -0.0095 -0.0737 0.0185 0.8738 -0.0040 -0.0005 0.0031 0.0053 0.0002 -0.0291 ( 61.66%) -0.7852* H 16 s(100.00%) -1.0000 -0.0028 34. (0.01044) BD*( 1) C 2- H 17 ( 38.02%) 0.6166* C 2 s( 23.43%)p 3.27( 76.49%)d 0.00( 0.09%) 0.0000 -0.4840 -0.0024 -0.0017 -0.3948 0.0013 0.7459 -0.0086 -0.2289 0.0164 0.0192 -0.0061 0.0116 0.0135 0.0115 ( 61.98%) -0.7873* H 17 s(100.00%) -1.0000 -0.0017 35. (0.02573) BD*( 1) C 3- C 4 ( 49.82%) 0.7059* C 3 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.06%) 0.0000 -0.5263 0.0066 0.0019 0.3752 0.0130 -0.7611 0.0007 0.0455 0.0000 0.0160 -0.0009 0.0021 0.0127 0.0116 ( 50.18%) -0.7083* C 4 s( 30.60%)p 2.27( 69.35%)d 0.00( 0.05%) 0.0000 -0.5531 -0.0079 -0.0012 -0.3777 0.0145 0.7407 0.0009 -0.0448 -0.0017 0.0140 -0.0006 0.0021 0.0103 0.0145 36. (0.01391) BD*( 1) C 3- H 14 ( 37.90%) 0.6156* C 3 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.08%) 0.0000 -0.4752 -0.0052 -0.0018 0.4206 -0.0072 0.5668 0.0038 0.5243 -0.0125 -0.0158 -0.0155 -0.0185 0.0041 -0.0005 ( 62.10%) -0.7880* H 14 s(100.00%) -1.0000 -0.0026 37. (0.01776) BD*( 1) C 3- H 15 ( 37.99%) 0.6164* C 3 s( 22.02%)p 3.54( 77.89%)d 0.00( 0.09%) 0.0000 -0.4692 -0.0079 -0.0017 0.0751 0.0038 0.3120 0.0109 -0.8220 0.0076 -0.0018 0.0054 0.0156 0.0028 -0.0240 ( 62.01%) -0.7875* H 15 s(100.00%) -1.0000 -0.0035 38. (0.01819) BD*( 1) C 4- C 5 ( 49.28%) 0.7020* C 4 s( 38.09%)p 1.62( 61.86%)d 0.00( 0.06%) 0.0000 -0.6171 0.0090 0.0023 -0.4115 0.0017 -0.6668 -0.0245 0.0632 0.0010 -0.0175 0.0015 0.0026 0.0081 0.0135 ( 50.72%) -0.7122* C 5 s( 39.08%)p 1.56( 60.85%)d 0.00( 0.07%) 0.0000 -0.6250 0.0118 0.0030 0.4034 0.0261 0.6654 0.0089 -0.0472 -0.0002 -0.0184 0.0015 0.0028 0.0112 0.0156 39. (0.08163) BD*( 2) C 4- C 5 ( 50.88%) 0.7133* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 -0.0024 0.0017 0.0000 -0.0268 -0.0010 -0.0757 0.0020 -0.9962 0.0186 -0.0018 -0.0146 -0.0228 0.0015 0.0033 ( 49.12%) -0.7008* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 -0.0059 -0.0017 0.0004 -0.0082 0.0016 -0.0714 0.0010 -0.9969 0.0184 0.0012 0.0122 0.0237 -0.0016 -0.0033 40. (0.01588) BD*( 1) C 4- C 10 ( 49.79%) 0.7056* C 4 s( 31.23%)p 2.20( 68.72%)d 0.00( 0.05%) 0.0000 0.5589 0.0009 0.0011 -0.8287 0.0034 -0.0039 0.0029 0.0213 -0.0009 0.0005 -0.0014 -0.0006 0.0172 -0.0137 ( 50.21%) -0.7086* C 10 s( 29.52%)p 2.39( 70.43%)d 0.00( 0.06%) 0.0000 0.5432 -0.0089 -0.0024 0.8387 0.0042 0.0111 0.0019 -0.0261 -0.0002 -0.0001 -0.0011 0.0000 0.0208 -0.0115 41. (0.01592) BD*( 1) C 5- C 6 ( 50.57%) 0.7111* C 5 s( 32.70%)p 2.06( 67.24%)d 0.00( 0.06%) 0.0000 0.5718 -0.0027 -0.0002 0.8184 0.0036 0.0397 0.0306 -0.0129 -0.0031 0.0001 -0.0003 -0.0007 0.0184 -0.0152 ( 49.43%) -0.7030* C 6 s( 27.47%)p 2.64( 72.47%)d 0.00( 0.06%) 0.0000 0.5240 -0.0101 -0.0012 -0.8496 -0.0118 -0.0474 0.0211 0.0084 -0.0025 0.0031 -0.0006 -0.0003 0.0200 -0.0120 42. (0.01501) BD*( 1) C 5- H 9 ( 38.73%) 0.6223* C 5 s( 28.15%)p 2.55( 71.77%)d 0.00( 0.08%) 0.0000 -0.5304 -0.0121 -0.0029 0.4073 -0.0100 -0.7408 0.0046 0.0529 -0.0004 0.0206 -0.0015 0.0032 0.0117 0.0164 ( 61.27%) -0.7828* H 9 s(100.00%) -1.0000 -0.0027 43. (0.01292) BD*( 1) C 6- H 7 ( 37.82%) 0.6150* C 6 s( 22.80%)p 3.38( 77.12%)d 0.00( 0.08%) 0.0000 -0.4774 -0.0053 -0.0015 -0.2627 -0.0023 -0.6542 0.0044 -0.5235 0.0138 -0.0108 -0.0079 -0.0227 0.0121 -0.0006 ( 62.18%) -0.7885* H 7 s(100.00%) -1.0000 -0.0020 44. (0.01823) BD*( 1) C 6- H 8 ( 37.99%) 0.6164* C 6 s( 22.26%)p 3.49( 77.65%)d 0.00( 0.09%) 0.0000 -0.4718 -0.0086 -0.0013 -0.2716 -0.0034 -0.1988 -0.0100 0.8142 -0.0096 -0.0035 0.0133 0.0109 -0.0009 -0.0233 ( 62.01%) -0.7874* H 8 s(100.00%) -1.0000 -0.0033 45. (0.00532) BD*( 1) C 10- H 11 ( 38.14%) 0.6176* C 10 s( 24.13%)p 3.14( 75.79%)d 0.00( 0.08%) 0.0000 -0.4912 -0.0007 -0.0008 0.3292 0.0110 -0.8055 0.0107 0.0230 -0.0010 0.0164 -0.0003 0.0012 0.0180 0.0147 ( 61.86%) -0.7865* H 11 s(100.00%) -1.0000 -0.0008 46. (0.01085) BD*( 1) C 10- H 12 ( 38.20%) 0.6180* C 10 s( 23.19%)p 3.31( 76.73%)d 0.00( 0.08%) 0.0000 -0.4815 -0.0030 -0.0007 0.3268 0.0130 0.4464 -0.0075 0.6790 -0.0013 -0.0094 -0.0130 -0.0210 0.0037 -0.0114 ( 61.80%) -0.7862* H 12 s(100.00%) -1.0000 -0.0021 47. (0.01060) BD*( 1) C 10- H 13 ( 38.18%) 0.6179* C 10 s( 23.15%)p 3.32( 76.77%)d 0.00( 0.08%) 0.0000 -0.4811 -0.0034 -0.0007 0.2833 0.0133 0.3880 -0.0073 -0.7325 0.0013 -0.0070 0.0120 0.0198 0.0027 -0.0157 ( 61.82%) -0.7863* H 13 s(100.00%) -1.0000 -0.0021 48. (0.00369) RY ( 1) C 1 s( 2.25%)p40.15( 90.26%)d 3.33( 7.49%) 0.0000 -0.0152 0.1491 -0.0021 0.0304 0.7667 0.0018 0.0867 -0.0184 -0.5532 -0.0018 0.0174 -0.0205 -0.1635 0.2177 49. (0.00124) RY ( 2) C 1 s( 3.59%)p20.05( 72.06%)d 6.78( 24.35%) 0.0000 0.0154 0.1873 -0.0247 -0.0089 -0.5293 0.0005 0.0651 -0.0100 -0.6603 -0.0204 0.1196 -0.0705 0.3700 0.2948 50. (0.00067) RY ( 3) C 1 s( 0.36%)p99.99( 90.16%)d26.64( 9.48%) 0.0000 -0.0006 0.0596 -0.0019 -0.0016 -0.0059 -0.0180 0.9380 -0.0026 0.1462 0.0747 0.0147 0.2855 0.0673 0.0546 51. (0.00030) RY ( 4) C 1 s( 75.46%)p 0.08( 5.82%)d 0.25( 18.72%) 0.0000 -0.0033 0.8562 -0.1467 -0.0144 0.1227 0.0009 -0.0533 -0.0007 0.2002 0.0424 0.0438 -0.1317 0.2900 -0.2865 52. (0.00020) RY ( 5) C 1 s( 3.07%)p 0.67( 2.06%)d30.92( 94.87%) 0.0000 0.0025 0.1544 -0.0828 0.0028 -0.0476 -0.0016 -0.1281 0.0032 -0.0432 -0.7318 0.0310 0.6314 -0.1120 -0.0306 53. (0.00010) RY ( 6) C 1 s( 10.66%)p 0.89( 9.49%)d 7.49( 79.85%) 0.0000 -0.0085 -0.1753 0.2752 -0.0114 0.2145 -0.0195 0.1092 -0.0088 0.1908 -0.5632 -0.0870 -0.4176 0.5218 0.1643 54. (0.00008) RY ( 7) C 1 s( 6.38%)p 2.14( 13.69%)d12.52( 79.93%) 55. (0.00001) RY ( 8) C 1 s( 6.54%)p 0.52( 3.43%)d13.76( 90.02%) 56. (0.00001) RY ( 9) C 1 s( 12.74%)p 0.71( 9.02%)d 6.14( 78.24%) 57. (0.00000) RY (10) C 1 s( 78.99%)p 0.05( 4.23%)d 0.21( 16.77%) 58. (0.00378) RY ( 1) C 2 s( 1.83%)p49.56( 90.89%)d 3.97( 7.28%) 0.0000 -0.0154 0.1345 -0.0038 0.0131 0.2581 -0.0273 -0.6994 0.0192 0.5932 0.1333 -0.0405 0.0219 0.0903 0.2115 59. (0.00127) RY ( 2) C 2 s( 3.71%)p19.50( 72.26%)d 6.49( 24.03%) 0.0000 0.0157 0.1901 -0.0257 -0.0063 -0.2826 0.0076 0.4843 0.0096 0.6388 -0.3264 -0.1524 0.0533 -0.1723 0.2794 60. (0.00071) RY ( 3) C 2 s( 0.15%)p99.99( 90.63%)d60.54( 9.22%) 0.0000 0.0010 0.0375 -0.0107 0.0152 -0.8488 0.0102 -0.4133 0.0029 -0.1208 -0.0292 0.2129 0.1519 -0.1275 0.0817 61. (0.00032) RY ( 4) C 2 s( 78.90%)p 0.08( 6.09%)d 0.19( 15.01%) 0.0000 -0.0034 0.8773 -0.1392 -0.0083 0.1155 0.0116 -0.0964 0.0009 -0.1950 -0.2599 -0.0120 0.0150 -0.1133 -0.2633 62. (0.00020) RY ( 5) C 2 s( 0.38%)p 4.96( 1.87%)d99.99( 97.75%) 0.0000 0.0027 0.0456 -0.0411 0.0036 0.0673 -0.0034 0.1115 -0.0007 0.0417 -0.2658 0.5839 0.3346 0.6664 0.0995 63. (0.00009) RY ( 6) C 2 s( 2.39%)p 2.79( 6.67%)d38.07( 90.94%) 64. (0.00008) RY ( 7) C 2 s( 18.45%)p 0.84( 15.50%)d 3.58( 66.05%) 65. (0.00001) RY ( 8) C 2 s( 8.55%)p 0.43( 3.66%)d10.27( 87.79%) 66. (0.00001) RY ( 9) C 2 s( 14.32%)p 0.47( 6.70%)d 5.52( 78.99%) 67. (0.00000) RY (10) C 2 s( 71.37%)p 0.08( 5.97%)d 0.32( 22.67%) 68. (0.00318) RY ( 1) C 3 s( 0.11%)p99.99( 91.43%)d76.99( 8.46%) 0.0000 -0.0106 0.0309 -0.0056 -0.0124 -0.7183 -0.0127 -0.3992 -0.0176 -0.4882 -0.1792 -0.1652 -0.0654 0.1127 0.0909 69. (0.00171) RY ( 2) C 3 s( 5.46%)p14.05( 76.68%)d 3.27( 17.86%) 0.0000 0.0040 0.2328 -0.0189 -0.0035 0.4370 0.0061 0.1723 -0.0180 -0.7388 0.1191 -0.1272 -0.2478 -0.1929 0.2227 70. (0.00101) RY ( 3) C 3 s( 5.08%)p15.62( 79.35%)d 3.07( 15.57%) 0.0000 -0.0113 0.2234 -0.0279 -0.0081 0.4473 0.0030 -0.7692 0.0041 0.0404 -0.3179 -0.0220 0.1664 -0.1001 -0.1282 71. (0.00038) RY ( 4) C 3 s( 15.69%)p 0.14( 2.19%)d 5.23( 82.11%) 0.0000 0.0020 0.3937 -0.0436 0.0055 -0.1013 0.0117 0.1034 0.0118 -0.0262 0.3315 -0.3743 0.7515 -0.0796 -0.0064 72. (0.00023) RY ( 5) C 3 s( 65.54%)p 0.06( 4.00%)d 0.46( 30.46%) 0.0000 0.0016 0.7806 -0.2149 0.0041 -0.1307 0.0089 0.0149 -0.0028 0.1503 0.1498 0.3061 -0.3237 0.2555 -0.1355 73. (0.00004) RY ( 6) C 3 s( 6.61%)p 1.86( 12.32%)d12.27( 81.07%) 74. (0.00002) RY ( 7) C 3 s( 36.31%)p 0.35( 12.85%)d 1.40( 50.84%) 75. (0.00001) RY ( 8) C 3 s( 12.11%)p 0.08( 0.97%)d 7.18( 86.93%) 76. (0.00001) RY ( 9) C 3 s( 13.85%)p 0.84( 11.63%)d 5.38( 74.52%) 77. (0.00000) RY (10) C 3 s( 39.25%)p 0.23( 8.84%)d 1.32( 51.91%) 78. (0.00363) RY ( 1) C 4 s( 1.56%)p57.57( 89.58%)d 5.69( 8.86%) 0.0000 -0.0112 0.1242 0.0005 -0.0156 -0.8431 0.0076 0.3338 0.0090 0.2704 -0.0886 -0.0207 -0.0976 -0.2655 0.0177 79. (0.00301) RY ( 2) C 4 s( 2.70%)p31.94( 86.34%)d 4.05( 10.96%) 0.0000 0.0087 0.1635 0.0153 0.0056 0.0939 0.0095 -0.4703 0.0215 0.7955 0.1013 -0.1611 -0.2543 0.0737 0.0573 80. (0.00275) RY ( 3) C 4 s( 6.11%)p14.28( 87.23%)d 1.09( 6.66%) 0.0000 0.0090 0.2450 0.0317 0.0005 -0.3976 0.0148 -0.7510 -0.0147 -0.3869 0.1539 0.1027 0.1597 -0.0807 -0.0189 81. (0.00035) RY ( 4) C 4 s( 13.11%)p 0.06( 0.77%)d 6.57( 86.12%) 0.0000 0.0011 0.3620 -0.0002 0.0086 0.0160 0.0245 -0.0793 -0.0010 -0.0219 -0.8703 0.0477 -0.0134 0.2782 -0.1549 82. (0.00022) RY ( 5) C 4 s( 23.04%)p 0.14( 3.15%)d 3.20( 73.82%) 0.0000 -0.0010 0.4347 -0.2036 0.0013 0.0775 -0.0038 0.1594 -0.0022 -0.0047 0.2464 0.7387 -0.3301 0.1379 0.0619 83. (0.00017) RY ( 6) C 4 s( 50.56%)p 0.09( 4.49%)d 0.89( 44.96%) 0.0000 -0.0057 0.5628 -0.4345 0.0040 0.0286 -0.0050 0.2012 0.0016 -0.0596 0.2717 -0.5056 0.2552 0.2123 -0.0994 84. (0.00007) RY ( 7) C 4 s( 11.20%)p 1.01( 11.36%)d 6.91( 77.44%) 85. (0.00004) RY ( 8) C 4 s( 6.97%)p 1.88( 13.13%)d11.47( 79.90%) 86. (0.00001) RY ( 9) C 4 s( 69.02%)p 0.05( 3.42%)d 0.40( 27.56%) 87. (0.00000) RY (10) C 4 s( 15.82%)p 0.04( 0.69%)d 5.28( 83.49%) 88. (0.00389) RY ( 1) C 5 s( 0.45%)p99.99( 90.61%)d20.05( 8.94%) 0.0000 0.0118 0.0657 -0.0026 0.0189 0.6836 -0.0220 -0.6538 0.0035 0.1029 -0.2282 0.0368 -0.0228 -0.1877 -0.0158 89. (0.00191) RY ( 2) C 5 s( 2.73%)p31.09( 84.98%)d 4.49( 12.29%) 0.0000 0.0009 0.1640 -0.0212 -0.0040 0.1571 -0.0080 0.0371 -0.0237 -0.9073 -0.0111 -0.3082 -0.1530 -0.0298 0.0590 90. (0.00129) RY ( 3) C 5 s( 9.74%)p 8.79( 85.63%)d 0.47( 4.63%) 0.0000 0.0000 0.3120 -0.0074 -0.0227 0.6105 -0.0187 0.6784 0.0086 0.1496 0.1430 0.0899 0.0706 -0.1130 0.0014 91. (0.00026) RY ( 4) C 5 s( 70.41%)p 0.08( 5.84%)d 0.34( 23.75%) 0.0000 -0.0010 0.8018 -0.2473 -0.0007 -0.2053 -0.0169 -0.0806 -0.0002 0.0975 -0.3508 0.0264 -0.0435 0.3178 -0.1043 92. (0.00013) RY ( 5) C 5 s( 24.18%)p 0.33( 8.02%)d 2.80( 67.80%) 0.0000 -0.0012 -0.3023 0.3878 -0.0216 0.1864 -0.0183 0.2112 -0.0021 0.0067 -0.5897 -0.0761 -0.1090 0.5557 -0.0619 93. (0.00006) RY ( 6) C 5 s( 0.40%)p31.81( 12.61%)d99.99( 86.99%) 94. (0.00002) RY ( 7) C 5 s( 29.90%)p 0.23( 6.86%)d 2.11( 63.24%) 95. (0.00001) RY ( 8) C 5 s( 7.45%)p 0.23( 1.70%)d12.20( 90.85%) 96. (0.00001) RY ( 9) C 5 s( 24.02%)p 0.11( 2.54%)d 3.06( 73.44%) 97. (0.00000) RY (10) C 5 s( 30.79%)p 0.05( 1.43%)d 2.20( 67.78%) 98. (0.00310) RY ( 1) C 6 s( 0.47%)p99.99( 91.13%)d18.01( 8.40%) 0.0000 -0.0145 0.0652 -0.0144 0.0089 0.0111 0.0172 0.8230 0.0199 0.4828 -0.1657 0.0115 -0.1844 0.1087 0.1031 99. (0.00155) RY ( 2) C 6 s( 3.51%)p22.02( 77.37%)d 5.44( 19.12%) 0.0000 0.0079 0.1870 -0.0107 -0.0134 -0.0513 0.0011 -0.4744 0.0188 0.7385 0.2217 -0.1994 -0.2148 -0.0268 0.2355 100. (0.00116) RY ( 3) C 6 s( 4.62%)p18.45( 85.28%)d 2.18( 10.09%) 0.0000 -0.0035 0.2148 0.0075 -0.0145 0.9152 0.0113 -0.1046 -0.0043 0.0634 -0.1143 0.1446 0.0241 0.2366 -0.1021 101. (0.00042) RY ( 4) C 6 s( 6.38%)p 0.33( 2.12%)d14.33( 91.49%) 0.0000 0.0012 0.2503 -0.0342 -0.0061 -0.1154 -0.0078 -0.0013 -0.0133 0.0874 0.2389 0.8972 0.0392 -0.2222 0.0436 102. (0.00021) RY ( 5) C 6 s( 67.37%)p 0.04( 2.71%)d 0.44( 29.93%) 0.0000 0.0004 0.7904 -0.2211 -0.0121 -0.0523 -0.0070 0.0862 -0.0009 -0.1292 -0.1081 -0.2879 0.0724 -0.4029 -0.1927 103. (0.00006) RY ( 6) C 6 s( 19.65%)p 0.26( 5.04%)d 3.83( 75.31%) 104. (0.00001) RY ( 7) C 6 s( 63.51%)p 0.12( 7.60%)d 0.45( 28.89%) 105. (0.00001) RY ( 8) C 6 s( 6.19%)p 0.14( 0.85%)d15.02( 92.96%) 106. (0.00001) RY ( 9) C 6 s( 21.23%)p 0.70( 14.84%)d 3.01( 63.93%) 107. (0.00000) RY (10) C 6 s( 7.08%)p 1.88( 13.31%)d11.25( 79.61%) 108. (0.00127) RY ( 1) H 7 s(100.00%) -0.0020 1.0000 109. (0.00166) RY ( 1) H 8 s(100.00%) -0.0033 1.0000 110. (0.00134) RY ( 1) H 9 s(100.00%) -0.0027 1.0000 111. (0.00261) RY ( 1) C 10 s( 0.01%)p99.99( 92.60%)d99.99( 7.39%) 0.0000 0.0028 0.0099 -0.0029 0.0010 0.0082 -0.0208 -0.9610 0.0004 0.0454 -0.2681 0.0033 -0.0036 -0.0305 -0.0322 112. (0.00060) RY ( 2) C 10 s( 0.07%)p99.99( 32.07%)d99.99( 67.86%) 0.0000 -0.0003 0.0261 -0.0027 -0.0002 -0.0431 -0.0003 -0.0201 -0.0229 -0.5639 -0.0375 -0.7733 -0.2736 0.0003 0.0655 113. (0.00032) RY ( 3) C 10 s( 39.42%)p 1.48( 58.21%)d 0.06( 2.36%) 0.0000 -0.0111 0.6190 -0.1049 0.0147 -0.7616 0.0048 0.0103 0.0002 0.0425 -0.0500 0.0270 0.0333 0.1308 0.0467 114. (0.00003) RY ( 4) C 10 s( 50.82%)p 0.64( 32.29%)d 0.33( 16.89%) 115. (0.00002) RY ( 5) C 10 s( 9.50%)p 4.17( 39.65%)d 5.35( 50.85%) 116. (0.00001) RY ( 6) C 10 s( 68.28%)p 0.09( 6.19%)d 0.37( 25.53%) 117. (0.00000) RY ( 7) C 10 s( 5.95%)p 1.30( 7.73%)d14.50( 86.31%) 118. (0.00000) RY ( 8) C 10 s( 13.14%)p 0.85( 11.17%)d 5.76( 75.69%) 119. (0.00000) RY ( 9) C 10 s( 6.16%)p 2.68( 16.51%)d12.55( 77.33%) 120. (0.00000) RY (10) C 10 s( 6.66%)p 0.58( 3.85%)d13.43( 89.48%) 121. (0.00095) RY ( 1) H 11 s(100.00%) -0.0008 1.0000 122. (0.00128) RY ( 1) H 12 s(100.00%) -0.0021 1.0000 123. (0.00127) RY ( 1) H 13 s(100.00%) -0.0021 1.0000 124. (0.00150) RY ( 1) H 14 s(100.00%) -0.0026 1.0000 125. (0.00178) RY ( 1) H 15 s(100.00%) -0.0035 1.0000 126. (0.00169) RY ( 1) H 16 s(100.00%) -0.0028 1.0000 127. (0.00124) RY ( 1) H 17 s(100.00%) -0.0017 1.0000 128. (0.00171) RY ( 1) H 18 s(100.00%) -0.0029 1.0000 129. (0.00120) RY ( 1) H 19 s(100.00%) -0.0016 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. BD ( 1) C 1- C 2 115.3 239.9 115.7 241.8 1.8 64.2 58.0 1.8 9. BD ( 1) C 1- C 6 107.0 116.4 107.0 115.1 1.3 72.6 297.7 1.3 12. BD ( 1) C 2- C 3 75.3 182.0 75.2 183.3 1.2 105.0 0.9 1.1 19. BD ( 2) C 4- C 5 94.0 58.4 5.8 67.6 88.3 3.2 93.4 88.6 20. BD ( 1) C 4- C 10 88.3 180.6 88.5 179.3 1.3 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. BD ( 1) C 1- C 2 36. BD*( 1) C 3- H 14 1.57 0.95 0.035 8. BD ( 1) C 1- C 2 43. BD*( 1) C 6- H 7 1.57 0.96 0.035 8. BD ( 1) C 1- C 2 68. RY ( 1) C 3 0.67 1.48 0.028 8. BD ( 1) C 1- C 2 98. RY ( 1) C 6 0.69 1.46 0.028 9. BD ( 1) C 1- C 6 34. BD*( 1) C 2- H 17 1.65 0.97 0.036 9. BD ( 1) C 1- C 6 41. BD*( 1) C 5- C 6 0.59 0.94 0.021 9. BD ( 1) C 1- C 6 42. BD*( 1) C 5- H 9 1.91 0.98 0.039 9. BD ( 1) C 1- C 6 58. RY ( 1) C 2 0.94 1.61 0.035 10. BD ( 1) C 1- H 18 33. BD*( 1) C 2- H 16 2.61 0.91 0.043 10. BD ( 1) C 1- H 18 44. BD*( 1) C 6- H 8 2.45 0.90 0.042 11. BD ( 1) C 1- H 19 32. BD*( 1) C 2- C 3 2.80 0.85 0.044 11. BD ( 1) C 1- H 19 41. BD*( 1) C 5- C 6 2.66 0.90 0.044 12. BD ( 1) C 2- C 3 31. BD*( 1) C 1- H 19 1.62 0.97 0.035 12. BD ( 1) C 2- C 3 35. BD*( 1) C 3- C 4 0.68 0.94 0.022 12. BD ( 1) C 2- C 3 40. BD*( 1) C 4- C 10 2.23 0.94 0.041 12. BD ( 1) C 2- C 3 48. RY ( 1) C 1 0.91 1.61 0.034 12. BD ( 1) C 2- C 3 78. RY ( 1) C 4 0.54 1.75 0.027 13. BD ( 1) C 2- H 16 30. BD*( 1) C 1- H 18 2.60 0.91 0.043 13. BD ( 1) C 2- H 16 37. BD*( 1) C 3- H 15 2.49 0.90 0.042 14. BD ( 1) C 2- H 17 29. BD*( 1) C 1- C 6 2.78 0.85 0.043 14. BD ( 1) C 2- H 17 35. BD*( 1) C 3- C 4 2.75 0.89 0.044 15. BD ( 1) C 3- C 4 34. BD*( 1) C 2- H 17 1.25 0.98 0.031 15. BD ( 1) C 3- C 4 36. BD*( 1) C 3- H 14 0.52 0.97 0.020 15. BD ( 1) C 3- C 4 38. BD*( 1) C 4- C 5 1.82 1.21 0.042 15. BD ( 1) C 3- C 4 42. BD*( 1) C 5- H 9 2.61 1.00 0.046 15. BD ( 1) C 3- C 4 45. BD*( 1) C 10- H 11 1.03 0.97 0.028 15. BD ( 1) C 3- C 4 58. RY ( 1) C 2 0.84 1.62 0.033 15. BD ( 1) C 3- C 4 88. RY ( 1) C 5 0.91 1.76 0.036 15. BD ( 1) C 3- C 4 111. RY ( 1) C 10 0.90 1.33 0.031 16. BD ( 1) C 3- H 14 28. BD*( 1) C 1- C 2 2.75 0.85 0.043 16. BD ( 1) C 3- H 14 38. BD*( 1) C 4- C 5 2.05 1.15 0.043 16. BD ( 1) C 3- H 14 39. BD*( 2) C 4- C 5 2.71 0.53 0.034 16. BD ( 1) C 3- H 14 59. RY ( 2) C 2 0.55 1.48 0.025 17. BD ( 1) C 3- H 15 33. BD*( 1) C 2- H 16 2.32 0.91 0.041 17. BD ( 1) C 3- H 15 38. BD*( 1) C 4- C 5 0.84 1.15 0.028 17. BD ( 1) C 3- H 15 39. BD*( 2) C 4- C 5 4.71 0.53 0.045 17. BD ( 1) C 3- H 15 58. RY ( 1) C 2 0.50 1.56 0.025 18. BD ( 1) C 4- C 5 35. BD*( 1) C 3- C 4 1.79 1.03 0.038 18. BD ( 1) C 4- C 5 40. BD*( 1) C 4- C 10 1.79 1.03 0.038 18. BD ( 1) C 4- C 5 41. BD*( 1) C 5- C 6 1.45 1.04 0.035 18. BD ( 1) C 4- C 5 42. BD*( 1) C 5- H 9 1.54 1.08 0.036 18. BD ( 1) C 4- C 5 98. RY ( 1) C 6 0.70 1.56 0.029 18. BD ( 1) C 4- C 5 111. RY ( 1) C 10 0.68 1.41 0.028 19. BD ( 2) C 4- C 5 36. BD*( 1) C 3- H 14 1.76 0.70 0.031 19. BD ( 2) C 4- C 5 37. BD*( 1) C 3- H 15 2.99 0.69 0.041 19. BD ( 2) C 4- C 5 43. BD*( 1) C 6- H 7 1.75 0.71 0.031 19. BD ( 2) C 4- C 5 44. BD*( 1) C 6- H 8 3.25 0.70 0.042 19. BD ( 2) C 4- C 5 46. BD*( 1) C 10- H 12 2.91 0.69 0.040 19. BD ( 2) C 4- C 5 47. BD*( 1) C 10- H 13 2.66 0.69 0.038 19. BD ( 2) C 4- C 5 112. RY ( 2) C 10 0.51 1.90 0.028 20. BD ( 1) C 4- C 10 32. BD*( 1) C 2- C 3 1.43 0.92 0.032 20. BD ( 1) C 4- C 10 38. BD*( 1) C 4- C 5 2.03 1.22 0.044 20. BD ( 1) C 4- C 10 41. BD*( 1) C 5- C 6 3.13 0.96 0.049 20. BD ( 1) C 4- C 10 46. BD*( 1) C 10- H 12 0.50 0.97 0.020 20. BD ( 1) C 4- C 10 68. RY ( 1) C 3 0.59 1.50 0.027 20. BD ( 1) C 4- C 10 88. RY ( 1) C 5 1.38 1.77 0.044 21. BD ( 1) C 5- C 6 31. BD*( 1) C 1- H 19 1.40 0.98 0.033 21. BD ( 1) C 5- C 6 38. BD*( 1) C 4- C 5 1.73 1.21 0.041 21. BD ( 1) C 5- C 6 40. BD*( 1) C 4- C 10 3.51 0.95 0.052 21. BD ( 1) C 5- C 6 43. BD*( 1) C 6- H 7 0.51 0.97 0.020 21. BD ( 1) C 5- C 6 48. RY ( 1) C 1 0.72 1.63 0.031 21. BD ( 1) C 5- C 6 78. RY ( 1) C 4 1.48 1.76 0.045 21. BD ( 1) C 5- C 6 79. RY ( 2) C 4 0.70 1.45 0.028 22. BD ( 1) C 5- H 9 29. BD*( 1) C 1- C 6 2.23 0.86 0.039 22. BD ( 1) C 5- H 9 35. BD*( 1) C 3- C 4 5.45 0.90 0.062 22. BD ( 1) C 5- H 9 38. BD*( 1) C 4- C 5 1.08 1.16 0.032 22. BD ( 1) C 5- H 9 78. RY ( 1) C 4 1.29 1.71 0.042 23. BD ( 1) C 6- H 7 28. BD*( 1) C 1- C 2 2.74 0.85 0.043 23. BD ( 1) C 6- H 7 38. BD*( 1) C 4- C 5 1.97 1.15 0.042 23. BD ( 1) C 6- H 7 39. BD*( 2) C 4- C 5 2.54 0.53 0.033 24. BD ( 1) C 6- H 8 30. BD*( 1) C 1- H 18 2.34 0.91 0.041 24. BD ( 1) C 6- H 8 38. BD*( 1) C 4- C 5 0.71 1.15 0.025 24. BD ( 1) C 6- H 8 39. BD*( 2) C 4- C 5 4.47 0.53 0.043 24. BD ( 1) C 6- H 8 48. RY ( 1) C 1 0.50 1.56 0.025 24. BD ( 1) C 6- H 8 89. RY ( 2) C 5 0.92 1.27 0.031 25. BD ( 1) C 10- H 11 35. BD*( 1) C 3- C 4 3.43 0.90 0.049 25. BD ( 1) C 10- H 11 80. RY ( 3) C 4 0.56 1.40 0.025 26. BD ( 1) C 10- H 12 38. BD*( 1) C 4- C 5 1.31 1.16 0.035 26. BD ( 1) C 10- H 12 39. BD*( 2) C 4- C 5 3.86 0.54 0.041 27. BD ( 1) C 10- H 13 38. BD*( 1) C 4- C 5 1.49 1.16 0.037 27. BD ( 1) C 10- H 13 39. BD*( 2) C 4- C 5 3.70 0.54 0.040 27. BD ( 1) C 10- H 13 79. RY ( 2) C 4 0.84 1.39 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H12) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17507 2. CR ( 1) C 2 1.99999 -10.17559 3. CR ( 1) C 3 1.99999 -10.17836 4. CR ( 1) C 4 2.00000 -10.18000 5. CR ( 1) C 5 2.00000 -10.16859 6. CR ( 1) C 6 1.99999 -10.17771 7. CR ( 1) C 10 1.99999 -10.17407 8. BD ( 1) C 1- C 2 1.98567 -0.49607 36(v),43(v),98(v),68(v) 9. BD ( 1) C 1- C 6 1.98432 -0.49590 42(v),34(v),58(v),41(g) 10. BD ( 1) C 1- H 18 1.98217 -0.44712 33(v),44(v) 11. BD ( 1) C 1- H 19 1.98316 -0.45015 32(v),41(v) 12. BD ( 1) C 2- C 3 1.98422 -0.49696 40(v),31(v),48(v),35(g) 78(v) 13. BD ( 1) C 2- H 16 1.98211 -0.44740 30(v),37(v) 14. BD ( 1) C 2- H 17 1.98314 -0.45038 29(v),35(v) 15. BD ( 1) C 3- C 4 1.97673 -0.50951 42(v),38(g),34(v),45(v) 88(v),111(v),58(v),36(g) 16. BD ( 1) C 3- H 14 1.97651 -0.45044 28(v),39(v),38(v),59(v) 17. BD ( 1) C 3- H 15 1.97225 -0.44874 39(v),33(v),38(v),58(v) 18. BD ( 1) C 4- C 5 1.98207 -0.59009 35(g),40(g),42(g),41(g) 98(v),111(v) 19. BD ( 2) C 4- C 5 1.94420 -0.24329 44(v),37(v),46(v),47(v) 36(v),43(v),112(v) 20. BD ( 1) C 4- C 10 1.98277 -0.51726 41(v),38(g),32(v),88(v) 68(v),46(g) 21. BD ( 1) C 5- C 6 1.98172 -0.51051 40(v),38(g),78(v),31(v) 48(v),79(v),43(g) 22. BD ( 1) C 5- H 9 1.98009 -0.45890 35(v),29(v),78(v),38(g) 23. BD ( 1) C 6- H 7 1.97617 -0.44930 28(v),39(v),38(v) 24. BD ( 1) C 6- H 8 1.97227 -0.44751 39(v),30(v),89(v),38(v) 48(v) 25. BD ( 1) C 10- H 11 1.99053 -0.45830 35(v),80(v) 26. BD ( 1) C 10- H 12 1.98193 -0.45628 39(v),38(v) 27. BD ( 1) C 10- H 13 1.98174 -0.45623 39(v),38(v),79(v) ------ non-Lewis ---------------------------------- 28. BD*( 1) C 1- C 2 0.01533 0.39835 29. BD*( 1) C 1- C 6 0.01301 0.39885 30. BD*( 1) C 1- H 18 0.01435 0.45985 31. BD*( 1) C 1- H 19 0.01056 0.47014 32. BD*( 1) C 2- C 3 0.01210 0.39996 33. BD*( 1) C 2- H 16 0.01431 0.45925 34. BD*( 1) C 2- H 17 0.01044 0.46927 35. BD*( 1) C 3- C 4 0.02573 0.43819 36. BD*( 1) C 3- H 14 0.01391 0.45712 37. BD*( 1) C 3- H 15 0.01776 0.44871 38. BD*( 1) C 4- C 5 0.01819 0.70046 39. BD*( 2) C 4- C 5 0.08163 0.08169 40. BD*( 1) C 4- C 10 0.01588 0.44166 41. BD*( 1) C 5- C 6 0.01592 0.44767 42. BD*( 1) C 5- H 9 0.01501 0.48704 43. BD*( 1) C 6- H 7 0.01292 0.46192 44. BD*( 1) C 6- H 8 0.01823 0.45245 45. BD*( 1) C 10- H 11 0.00532 0.46339 46. BD*( 1) C 10- H 12 0.01085 0.45032 47. BD*( 1) C 10- H 13 0.01060 0.45020 48. RY ( 1) C 1 0.00369 1.11518 49. RY ( 2) C 1 0.00124 1.03534 50. RY ( 3) C 1 0.00067 0.79793 51. RY ( 4) C 1 0.00030 1.70532 52. RY ( 5) C 1 0.00020 1.90217 53. RY ( 6) C 1 0.00010 2.21568 54. RY ( 7) C 1 0.00008 2.10583 55. RY ( 8) C 1 0.00001 1.91930 56. RY ( 9) C 1 0.00001 2.04058 57. RY (10) C 1 0.00000 3.59262 58. RY ( 1) C 2 0.00378 1.11279 59. RY ( 2) C 2 0.00127 1.03337 60. RY ( 3) C 2 0.00071 0.79367 61. RY ( 4) C 2 0.00032 1.67187 62. RY ( 5) C 2 0.00020 1.89284 63. RY ( 6) C 2 0.00009 2.14524 64. RY ( 7) C 2 0.00008 2.29912 65. RY ( 8) C 2 0.00001 2.13367 66. RY ( 9) C 2 0.00001 1.88004 67. RY (10) C 2 0.00000 3.49911 68. RY ( 1) C 3 0.00318 0.98331 69. RY ( 2) C 3 0.00171 1.09418 70. RY ( 3) C 3 0.00101 0.94375 71. RY ( 4) C 3 0.00038 1.91572 72. RY ( 5) C 3 0.00023 1.81754 73. RY ( 6) C 3 0.00004 2.03773 74. RY ( 7) C 3 0.00002 2.63395 75. RY ( 8) C 3 0.00001 2.27642 76. RY ( 9) C 3 0.00001 2.22612 77. RY (10) C 3 0.00000 2.66433 78. RY ( 1) C 4 0.00363 1.24810 79. RY ( 2) C 4 0.00301 0.93617 80. RY ( 3) C 4 0.00275 0.94258 81. RY ( 4) C 4 0.00035 2.23423 82. RY ( 5) C 4 0.00022 1.85364 83. RY ( 6) C 4 0.00017 2.22634 84. RY ( 7) C 4 0.00007 2.01104 85. RY ( 8) C 4 0.00004 1.87255 86. RY ( 9) C 4 0.00001 3.07506 87. RY (10) C 4 0.00000 2.64655 88. RY ( 1) C 5 0.00389 1.25302 89. RY ( 2) C 5 0.00191 0.81817 90. RY ( 3) C 5 0.00129 0.80590 91. RY ( 4) C 5 0.00026 1.47561 92. RY ( 5) C 5 0.00013 2.19618 93. RY ( 6) C 5 0.00006 1.83311 94. RY ( 7) C 5 0.00002 2.70295 95. RY ( 8) C 5 0.00001 2.09267 96. RY ( 9) C 5 0.00001 2.37248 97. RY (10) C 5 0.00000 2.94504 98. RY ( 1) C 6 0.00310 0.96566 99. RY ( 2) C 6 0.00155 1.05531 100. RY ( 3) C 6 0.00116 0.83209 101. RY ( 4) C 6 0.00042 1.93409 102. RY ( 5) C 6 0.00021 1.79741 103. RY ( 6) C 6 0.00006 2.43990 104. RY ( 7) C 6 0.00001 3.04960 105. RY ( 8) C 6 0.00001 2.19858 106. RY ( 9) C 6 0.00001 2.34970 107. RY (10) C 6 0.00000 1.86017 108. RY ( 1) H 7 0.00127 0.66652 109. RY ( 1) H 8 0.00166 0.67869 110. RY ( 1) H 9 0.00134 0.62752 111. RY ( 1) C 10 0.00261 0.82161 112. RY ( 2) C 10 0.00060 1.66168 113. RY ( 3) C 10 0.00032 0.90859 114. RY ( 4) C 10 0.00003 1.83687 115. RY ( 5) C 10 0.00002 1.53584 116. RY ( 6) C 10 0.00001 2.72894 117. RY ( 7) C 10 0.00000 2.18589 118. RY ( 8) C 10 0.00000 2.25274 119. RY ( 9) C 10 0.00000 1.77172 120. RY (10) C 10 0.00000 2.10931 121. RY ( 1) H 11 0.00095 0.67642 122. RY ( 1) H 12 0.00128 0.67754 123. RY ( 1) H 13 0.00127 0.67474 124. RY ( 1) H 14 0.00150 0.67845 125. RY ( 1) H 15 0.00178 0.68430 126. RY ( 1) H 16 0.00169 0.67940 127. RY ( 1) H 17 0.00124 0.65900 128. RY ( 1) H 18 0.00171 0.67933 129. RY ( 1) H 19 0.00120 0.65935 ------------------------------- Total Lewis 53.58374 ( 99.2292%) Valence non-Lewis 0.35205 ( 0.6520%) Rydberg non-Lewis 0.06421 ( 0.1189%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 D 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 3 initial TOPO matrices: NLS = 1; NBI = 2; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 4/4 0.05652479 4 4 0 48 0 1.996 1.076 2 42/74 0.05448562 43 70 0 0 0 0.119 0.045 QPNRT(42/74): D(0)=0.05687322; D(w)=0.05448562; dbmax=0.119; dbrms=0.045 Timing(sec): search=1.19; Gram matrix=0.10; minimize=0.02; other=0.14 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 4. C 0 0 1 0 2 0 0 0 0 1 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 1 0 0 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. C 0 0 0 1 0 0 0 0 0 0 1 1 1 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 14. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 1 1 2. C 0 0 3. C 0 0 4. C 0 0 5. C 0 0 6. C 0 0 7. H 0 0 8. H 0 0 9. H 0 0 10. C 0 0 11. H 0 0 12. H 0 0 13. H 0 0 14. H 0 0 15. H 0 0 16. H 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 52.74 2 3.86 ( C 4- C 5), C 5- C 6, ( C 6- H 8), C 4 3 2.42 C 1- C 6, ( C 1- H 18), ( C 6- H 8), H 8 4 2.36 C 3- C 4, ( C 3- H 15), ( C 4- C 5), C 5 5 2.16 ( C 4- C 5), C 4- C 10, ( C 10- H 12), C 5 6 2.11 C 4- C 5, ( C 4- C 10), ( C 5- C 6), C 10 7 2.06 ( C 4- C 5), C 4- C 10, ( C 10- H 13), C 5 8 1.86 C 1- C 2, ( C 1- H 18), ( C 2- H 16), H 18 9 1.86 C 2- C 3, ( C 2- H 16), ( C 3- H 15), H 15 10 1.67 ( C 1- C 2), C 2- C 3, ( C 3- H 14), C 1 11 1.65 ( C 3- C 4), C 4- C 5, ( C 5- H 9), H 9 12 1.47 C 1- C 2, ( C 1- C 6), ( C 2- H 17), C 6 13 1.46 ( C 2- C 3), C 3- C 4, ( C 4- C 10), C 2 14 1.46 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 15 1.32 C 1- C 2, ( C 1- H 19), ( C 2- C 3), H 19 16 1.30 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 3 17 1.29 ( C 1- C 6), C 5- C 6, ( C 5- H 9), C 1 18 1.25 ( C 4- C 5), ( C 5- C 6), C 5, C 6 19 1.24 C 2- C 3, ( C 2- H 16), ( C 3- H 15), H 16 20 1.16 C 1- C 2, ( C 1- C 6), ( C 2- H 17), H 17 21 1.15 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 22 1.14 ( C 3- C 4), ( C 4- C 5), C 3, C 4 23 1.14 ( C 4- C 5), C 4- C 10, ( C 10- H 12), H 12 24 1.06 ( C 4- C 5), C 4- C 10, ( C 10- H 13), H 13 25 1.06 C 1- C 2, ( C 1- H 18), ( C 2- H 16), H 16 26 0.87 ( C 3- C 4), C 4- C 5, ( C 5- H 9), C 3 27 0.81 C 4- C 5, ( C 4- C 10), ( C 5- C 6), C 6 28 0.73 ( C 1- C 2), C 2- C 3, ( C 3- H 14), H 14 29 0.68 ( C 3- C 4), C 4- C 10, ( C 10- H 11), C 3 30 0.64 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 31 0.61 ( C 4- C 5), ( C 4- C 10), C 4, C 5 32 0.59 C 2- C 3, ( C 2- H 17), ( C 3- C 4), C 4 33 0.56 ( C 3- C 4), C 4- C 10, ( C 10- H 11), H 11 34 0.55 ( C 4- C 5), ( C 4- C 10), C 4, C 10 35 0.46 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 36 0.28 C 1- C 6, ( C 1- H 18), ( C 6- H 8), H 18 37 0.22 C 1- C 6, ( C 1- H 19), ( C 5- C 6), C 5 38 0.21 C 3- C 4, ( C 3- H 15), ( C 4- C 5), H 15 39 0.17 C 1- C 6, ( C 1- H 19), ( C 5- C 6), H 19 40 0.15 C 3- C 4, ( C 3- H 14), ( C 4- C 5), H 14 41 0.14 ( C 3- C 4), ( C 4- C 5), C 4, C 5 others 0.09 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0296 1.0352 0.0000 0.0000 0.0000 1.0143 0.0000 0.0000 0.0000 c --- 0.9930 0.0000 0.0000 0.0000 0.9903 0.0000 0.0000 0.0000 i --- 0.0422 0.0000 0.0000 0.0000 0.0240 0.0000 0.0000 0.0000 2. C t 1.0352 0.0261 1.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9930 --- 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0422 --- 0.0333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0248 0.0398 0.9818 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9915 --- 0.9608 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0333 --- 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.9818 0.0835 1.8766 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9608 --- 1.8271 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0209 --- 0.0495 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.8766 0.0890 1.0158 0.0000 0.0000 0.9619 c 0.0000 0.0000 0.0000 1.8271 --- 0.9659 0.0000 0.0000 0.7450 i 0.0000 0.0000 0.0000 0.0495 --- 0.0499 0.0000 0.0000 0.2169 6. C t 1.0143 0.0000 0.0000 0.0000 1.0158 0.0353 0.9675 0.9344 0.0000 c 0.9903 0.0000 0.0000 0.0000 0.9659 --- 0.7319 0.7100 0.0000 i 0.0240 0.0000 0.0000 0.0000 0.0499 --- 0.2357 0.2244 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9675 0.0064 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7319 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2357 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9344 0.0000 0.0242 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7100 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2244 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9619 0.0000 0.0000 0.0000 0.0165 c 0.0000 0.0000 0.0000 0.0000 0.7450 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2169 0.0000 0.0000 0.0000 --- 10. C t 0.0000 0.0000 0.0000 1.0211 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9681 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0529 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.9397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9438 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7240 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2197 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9397 0.9678 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7207 0.7358 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2191 0.2320 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.9736 0.9433 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7379 0.7167 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2357 0.2266 0.0000 0.0000 0.0000 4. C t 1.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0266 0.9877 0.9670 0.9688 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7533 0.7387 0.7397 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2344 0.2283 0.2291 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9877 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7533 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2344 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9670 0.0000 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7387 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2283 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9688 0.0000 0.0000 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7397 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2291 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0230 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0215 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 ---- ------ 1. C t 0.9698 c 0.7377 i 0.2321 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. H t 0.0000 c 0.0000 i 0.0000 8. H t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. C t 0.0000 c 0.0000 i 0.0000 11. H t 0.0000 c 0.0000 i 0.0000 12. H t 0.0000 c 0.0000 i 0.0000 13. H t 0.0000 c 0.0000 i 0.0000 14. H t 0.0000 c 0.0000 i 0.0000 15. H t 0.0000 c 0.0000 i 0.0000 16. H t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0150 c --- i --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9631 3.4451 0.5180 7.9854 2. C 3.9675 3.4410 0.5266 7.9872 3. C 3.9235 3.4070 0.5165 7.9265 4. C 3.8795 3.7561 0.1234 7.9261 5. C 3.8544 3.5380 0.3164 7.8867 6. C 3.9320 3.3980 0.5340 7.9347 7. H 0.9675 0.7319 0.2357 1.9478 8. H 0.9344 0.7100 0.2244 1.9171 9. H 0.9619 0.7450 0.2169 1.9569 10. C 3.9446 3.1999 0.7447 7.9423 11. H 0.9877 0.7533 0.2344 1.9865 12. H 0.9670 0.7387 0.2283 1.9568 13. H 0.9688 0.7397 0.2291 1.9588 14. H 0.9736 0.7379 0.2357 1.9647 15. H 0.9433 0.7167 0.2266 1.9280 16. H 0.9397 0.7207 0.2191 1.9255 17. H 0.9678 0.7358 0.2320 1.9588 18. H 0.9438 0.7240 0.2197 1.9305 19. H 0.9698 0.7377 0.2321 1.9696 $NRTSTR STR ! Wgt=52.74%; rhoNL=0.41626; D(0)=0.05687 BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 D 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=3.86%; rhoNL=2.01534; D(0)=0.12502 LONE 4 1 END BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 S 4 5 S 4 10 D 5 6 S 5 9 S 6 7 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=2.42%; rhoNL=2.28046; D(0)=0.13299 LONE 8 1 END BOND S 1 2 D 1 6 S 1 19 S 2 3 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 D 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=2.36%; rhoNL=1.99288; D(0)=0.12432 LONE 5 1 END BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 D 3 4 S 3 14 S 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=2.16%; rhoNL=2.00961; D(0)=0.12484 LONE 5 1 END BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 S 4 5 D 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 13 END END STR ! Wgt=2.11%; rhoNL=2.29929; D(0)=0.13354 LONE 10 1 END BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 T 4 5 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=2.06%; rhoNL=2.01153; D(0)=0.12490 LONE 5 1 END BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 S 4 5 D 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 END END STR ! Wgt=1.86%; rhoNL=2.27622; D(0)=0.13286 LONE 18 1 END BOND D 1 2 S 1 6 S 1 19 S 2 3 S 2 17 S 3 4 S 3 14 S 3 15 D 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.86%; rhoNL=2.28074; D(0)=0.13300 LONE 15 1 END BOND S 1 2 S 1 6 S 1 18 S 1 19 D 2 3 S 2 17 S 3 4 S 3 14 D 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.67%; rhoNL=2.11726; D(0)=0.12814 LONE 1 1 END BOND S 1 6 S 1 18 S 1 19 D 2 3 S 2 16 S 2 17 S 3 4 S 3 15 D 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.65%; rhoNL=2.33332; D(0)=0.13452 LONE 9 1 END BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 S 3 14 S 3 15 T 4 5 S 4 10 S 5 6 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.47%; rhoNL=2.11639; D(0)=0.12812 LONE 6 1 END BOND D 1 2 S 1 18 S 1 19 S 2 3 S 2 16 S 3 4 S 3 14 S 3 15 D 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.46%; rhoNL=2.31669; D(0)=0.13404 LONE 2 1 END BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 16 S 2 17 D 3 4 S 3 14 S 3 15 D 4 5 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.46%; rhoNL=2.04622; D(0)=0.12598 LONE 4 1 END BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 S 4 5 S 4 10 D 5 6 S 5 9 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.32%; rhoNL=2.35659; D(0)=0.13519 LONE 19 1 END BOND D 1 2 S 1 6 S 1 18 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 D 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.30%; rhoNL=2.11393; D(0)=0.12804 LONE 3 1 END BOND D 1 2 S 1 6 S 1 18 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 D 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.29%; rhoNL=2.14395; D(0)=0.12895 LONE 1 1 END BOND S 1 2 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 D 4 5 S 4 10 D 5 6 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.25%; rhoNL=2.31717; D(0)=0.13405 LONE 5 1 6 1 END BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 S 4 5 S 4 10 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.24%; rhoNL=2.27219; D(0)=0.13275 LONE 16 1 END BOND S 1 2 S 1 6 S 1 18 S 1 19 D 2 3 S 2 17 S 3 4 S 3 14 D 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.16%; rhoNL=2.35673; D(0)=0.13519 LONE 17 1 END BOND D 1 2 S 1 18 S 1 19 S 2 3 S 2 16 S 3 4 S 3 14 S 3 15 D 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.15%; rhoNL=2.11431; D(0)=0.12805 LONE 2 1 END BOND D 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 D 4 5 S 4 10 S 5 6 S 5 9 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.14%; rhoNL=2.29467; D(0)=0.13340 LONE 3 1 4 1 END BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 S 3 14 S 3 15 S 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.14%; rhoNL=2.27522; D(0)=0.13284 LONE 12 1 END BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 S 4 5 D 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 13 END END STR ! Wgt=1.06%; rhoNL=2.27774; D(0)=0.13291 LONE 13 1 END BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 S 4 5 D 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 END END STR ! Wgt=1.06%; rhoNL=2.27657; D(0)=0.13287 LONE 16 1 END BOND D 1 2 S 1 6 S 1 19 S 2 3 S 2 17 S 3 4 S 3 14 S 3 15 D 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END $END NBO analysis completed in 1.99 CPU seconds (2 wall seconds) Maximum scratch memory used by NBO was 53788781 words (410.38 MB) Maximum scratch memory used by G16NBO was 34245 words (0.26 MB) Opening RunExU unformatted file "/scratch/webmo-13362/509367/Gau-25495.EUF" Read unf file /scratch/webmo-13362/509367/Gau-25495.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C7H12 1-methylcyclohexene NAtoms= 19 NBasis= 129 NBsUse= 129 ICharg= 0 Multip= 1 NE= 54 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 4000 NRI=1 N= 19 Recovered energy= -273.968018643 dipole= 0.017496727040 -0.082311371165 0.009480721177 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C7H12\BESSELMAN\24-Jul-2020\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 7H12 1-methylcyclohexene\\0,1\C\C,1,1.533130849\C,2,1.536029454,1,110. 8645472\C,3,1.516325403,2,113.0746784,1,44.71731864,0\C,4,1.340245004, 3,121.6380532,2,-14.43999378,0\C,1,1.536079959,2,110.5929739,3,-60.358 81841,0\H,6,1.099117203,1,110.1106648,2,166.5428931,0\H,6,1.102299101, 1,109.8497494,2,-77.90503066,0\H,5,1.090558975,6,116.561111,1,165.6686 849,0\C,4,1.507111334,5,122.2292967,6,178.4083013,0\H,10,1.094946222,4 ,111.849373,5,-1.42662479,0\H,10,1.099291095,4,111.2773395,5,119.55994 77,0\H,10,1.099559227,4,111.1407138,5,-122.1250093,0\H,3,1.099885442,2 ,109.9745589,1,167.281527,0\H,3,1.102377204,2,109.9579571,1,-77.343750 34,0\H,2,1.099109931,1,109.0735902,6,59.97569832,0\H,2,1.097022126,1,1 10.7944935,6,177.1220301,0\H,1,1.099078392,2,109.08566,3,59.83692809,0 \H,1,1.0969704,2,110.7565531,3,177.0738842,0\\Version=ES64L-G16RevC.01 \State=1-A\HF=-273.9680186\RMSD=5.226e-09\Dipole=-0.0324481,-0.0580659 ,0.0524085\Quadrupole=0.0237603,-0.2741179,0.2503576,0.1502976,0.35685 69,-0.4659358\PG=C01 [X(C7H12)]\\@ The archive entry for this job was punched. THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 2 minutes 34.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 05:48:48 2020.