Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/366887/Gau-15335.inp" -scrdir="/scratch/webmo-13362/366887/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Apr-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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=2103/1,12; 99/5=1,9=1/99; -------------------------------------- C8H12 s-cis,E,Z,E-2,4,6-octatriene C2v -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 8 A10 9 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 4 A14 5 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.51012 B2 1.3468 B3 1.45822 B4 1.36415 B5 1.45822 B6 1.3468 B7 1.51012 B8 1.09419 B9 1.09786 B10 1.09786 B11 1.082 B12 1.0927 B13 1.09003 B14 1.09003 B15 1.0927 B16 1.082 B17 1.09419 B18 1.09786 B19 1.09786 A1 123.10787 A2 133.24038 A3 137.51643 A4 137.51643 A5 133.24038 A6 123.10787 A7 111.42447 A8 111.68815 A9 111.68815 A10 116.04368 A11 111.67519 A12 111.99896 A13 110.48462 A14 111.67519 A15 116.04368 A16 111.42447 A17 111.68815 A18 111.68815 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 -59.84646 D8 59.84646 D9 0. D10 180. D11 180. D12 180. D13 180. D14 180. D15 180. D16 -59.84646 D17 59.84646 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 1.510115 3 6 0 1.128141 0.000000 2.245762 4 6 0 1.384679 0.000000 3.681238 5 6 0 0.654716 0.000000 4.833650 6 6 0 -0.752720 0.000000 5.215128 7 6 0 -1.899900 0.000000 4.509537 8 6 0 -3.265193 0.000000 5.154846 9 1 0 -4.061807 0.000000 4.404741 10 1 0 -3.413026 -0.882098 5.791512 11 1 0 -3.413026 0.882098 5.791512 12 1 0 -1.885816 0.000000 3.427627 13 1 0 -0.876604 0.000000 6.300788 14 1 0 1.290022 0.000000 5.719402 15 1 0 2.456968 0.000000 3.877113 16 1 0 2.056746 0.000000 1.669830 17 1 0 -0.972135 0.000000 1.985175 18 1 0 -1.018581 0.000000 -0.399680 19 1 0 0.512436 0.882098 -0.405719 20 1 0 0.512436 -0.882098 -0.405719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510115 0.000000 3 C 2.513195 1.346803 0.000000 4 C 3.933046 2.575094 1.458219 0.000000 5 C 4.877789 3.387408 2.630835 1.364148 0.000000 6 C 5.269170 3.780702 3.514936 2.630835 1.458219 7 C 4.893418 3.550514 3.780702 3.387408 2.575094 8 C 6.101960 4.893418 5.269170 4.877789 3.933046 9 H 5.991662 4.987698 5.621098 5.494330 4.735984 10 H 6.780004 5.545918 5.828606 5.315010 4.271080 11 H 6.780004 5.545918 5.828606 5.315010 4.271080 12 H 3.912151 2.689452 3.237397 3.280313 2.903653 13 H 6.361475 4.870213 4.523520 3.460555 2.120715 14 H 5.863081 4.402528 3.477410 2.040361 1.090033 15 H 4.590065 3.411652 2.104064 1.090033 2.040361 16 H 2.649252 2.062938 1.092705 2.120715 3.460555 17 H 2.210422 1.082002 2.116380 2.903653 3.280313 18 H 1.094190 2.164445 3.406872 4.735984 5.494330 19 H 1.097860 2.170509 2.861388 4.271080 5.315010 20 H 1.097860 2.170509 2.861388 4.271080 5.315010 6 7 8 9 10 6 C 0.000000 7 C 1.346803 0.000000 8 C 2.513195 1.510115 0.000000 9 H 3.406872 2.164445 1.094190 0.000000 10 H 2.861388 2.170509 1.097860 1.766960 0.000000 11 H 2.861388 2.170509 1.097860 1.766960 1.764196 12 H 2.116380 1.082002 2.210422 2.385307 2.949309 13 H 1.092705 2.062938 2.649252 3.706819 2.733294 14 H 2.104064 3.411652 4.590065 5.510934 4.785599 15 H 3.477410 4.402528 5.863081 6.540093 6.236974 16 H 4.523520 4.870213 6.361475 6.701971 6.905415 17 H 3.237397 2.689452 3.912151 3.924331 4.606979 18 H 5.621098 4.987698 5.991662 5.687150 6.696441 19 H 5.828606 5.545918 6.780004 6.696441 7.545019 20 H 5.828606 5.545918 6.780004 6.696441 7.335866 11 12 13 14 15 11 H 0.000000 12 H 2.949309 0.000000 13 H 2.733294 3.045252 0.000000 14 H 4.785599 3.916398 2.243273 0.000000 15 H 6.236974 4.365983 4.121517 2.180778 0.000000 16 H 6.905415 4.316670 5.481816 4.121517 2.243273 17 H 4.606979 1.707478 4.316670 4.365983 3.916398 18 H 6.696441 3.924331 6.701971 6.540093 5.510934 19 H 7.335866 4.606979 6.905415 6.236974 4.785599 20 H 7.545019 4.606979 6.905415 6.236974 4.785599 16 17 18 19 20 16 H 0.000000 17 H 3.045252 0.000000 18 H 3.706819 2.385307 0.000000 19 H 2.733294 2.949309 1.766960 0.000000 20 H 2.733294 2.949309 1.766960 1.764196 0.000000 Stoichiometry C8H12 Framework group C2V[SGV(C8H8),X(H4)] Deg. of freedom 18 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 3.050980 -1.433140 2 6 0 0.000000 1.775257 -0.625069 3 6 0 0.000000 1.757468 0.721617 4 6 0 0.000000 0.682074 1.706467 5 6 0 0.000000 -0.682074 1.706467 6 6 0 0.000000 -1.757468 0.721617 7 6 0 0.000000 -1.775257 -0.625069 8 6 0 0.000000 -3.050980 -1.433140 9 1 0 0.000000 -2.843575 -2.507493 10 1 0 0.882098 -3.667933 -1.217344 11 1 0 -0.882098 -3.667933 -1.217344 12 1 0 0.000000 -0.853739 -1.192107 13 1 0 0.000000 -2.740908 1.197904 14 1 0 0.000000 -1.090389 2.717135 15 1 0 0.000000 1.090389 2.717135 16 1 0 0.000000 2.740908 1.197904 17 1 0 0.000000 0.853739 -1.192107 18 1 0 0.000000 2.843575 -2.507493 19 1 0 -0.882098 3.667933 -1.217344 20 1 0 0.882098 3.667933 -1.217344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7571196 1.0594637 0.7727034 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 54 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 326.6337056060 Hartrees. NAtoms= 20 NActive= 20 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.56D-03 NBF= 54 18 18 54 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 54 18 18 54 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.008848161 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18795 -10.18794 -10.18671 -10.18602 -10.18242 Alpha occ. eigenvalues -- -10.18242 -10.18187 -10.18187 -0.80768 -0.78535 Alpha occ. eigenvalues -- -0.75099 -0.70033 -0.66154 -0.59851 -0.56657 Alpha occ. eigenvalues -- -0.50118 -0.47583 -0.46119 -0.42268 -0.41065 Alpha occ. eigenvalues -- -0.40993 -0.40038 -0.38792 -0.37630 -0.34173 Alpha occ. eigenvalues -- -0.33880 -0.32699 -0.31908 -0.26427 -0.19717 Alpha virt. eigenvalues -- -0.04509 0.03822 0.08980 0.10181 0.12006 Alpha virt. eigenvalues -- 0.12370 0.12550 0.14133 0.16250 0.18215 Alpha virt. eigenvalues -- 0.18940 0.19956 0.20244 0.22280 0.24572 Alpha virt. eigenvalues -- 0.26302 0.30894 0.31482 0.36812 0.39497 Alpha virt. eigenvalues -- 0.41622 0.44624 0.50901 0.51458 0.52356 Alpha virt. eigenvalues -- 0.56021 0.56720 0.57042 0.57978 0.58576 Alpha virt. eigenvalues -- 0.60231 0.62749 0.65022 0.65802 0.66451 Alpha virt. eigenvalues -- 0.68806 0.71008 0.74927 0.75486 0.76321 Alpha virt. eigenvalues -- 0.76537 0.77623 0.85592 0.87215 0.87352 Alpha virt. eigenvalues -- 0.87803 0.87879 0.88458 0.90704 0.90724 Alpha virt. eigenvalues -- 0.92462 0.95565 0.95750 0.98642 0.99569 Alpha virt. eigenvalues -- 1.05989 1.07063 1.11592 1.16208 1.17638 Alpha virt. eigenvalues -- 1.22553 1.29459 1.30009 1.30245 1.40540 Alpha virt. eigenvalues -- 1.41966 1.42319 1.42609 1.46154 1.50697 Alpha virt. eigenvalues -- 1.60127 1.61645 1.67716 1.70545 1.81325 Alpha virt. eigenvalues -- 1.87345 1.89913 1.90795 1.91305 1.96265 Alpha virt. eigenvalues -- 1.96390 2.00964 2.05018 2.10388 2.11038 Alpha virt. eigenvalues -- 2.13161 2.13317 2.13458 2.16062 2.22529 Alpha virt. eigenvalues -- 2.25709 2.27417 2.33502 2.37081 2.39030 Alpha virt. eigenvalues -- 2.44114 2.49726 2.56429 2.62542 2.62829 Alpha virt. eigenvalues -- 2.69266 2.76207 2.84378 2.96460 2.99987 Alpha virt. eigenvalues -- 3.33460 4.05048 4.11709 4.15012 4.18621 Alpha virt. eigenvalues -- 4.30831 4.38388 4.46622 4.69940 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (B2)--O Eigenvalues -- -10.18795 -10.18794 -10.18671 -10.18602 -10.18242 1 1 C 1S 0.01393 0.01392 -0.00028 -0.00034 -0.01248 2 2S 0.00056 0.00056 -0.00009 -0.00010 -0.00067 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00016 0.00019 -0.00002 -0.00002 0.00000 5 2PZ -0.00004 -0.00003 0.00000 -0.00002 0.00001 6 3S 0.00258 0.00256 0.00045 0.00025 0.00033 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00140 -0.00131 -0.00012 0.00006 -0.00029 9 3PZ 0.00031 0.00063 0.00018 0.00031 -0.00013 10 4XX -0.00016 -0.00017 -0.00002 -0.00001 0.00010 11 4YY -0.00039 -0.00043 0.00000 -0.00002 0.00019 12 4ZZ -0.00029 -0.00026 0.00000 0.00000 0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00014 0.00011 -0.00003 -0.00004 -0.00001 16 2 C 1S 0.70004 0.70001 -0.00747 -0.00680 -0.05038 17 2S 0.03485 0.03476 -0.00037 -0.00029 -0.00293 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00006 0.00012 0.00006 0.00004 0.00001 20 2PZ -0.00013 -0.00007 -0.00002 -0.00005 -0.00029 21 3S -0.01140 -0.01058 -0.00043 -0.00194 0.00530 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00010 -0.00115 -0.00011 0.00041 -0.00101 24 3PZ 0.00105 -0.00032 0.00007 -0.00080 0.00239 25 4XX -0.00667 -0.00672 0.00006 0.00005 0.00038 26 4YY -0.00659 -0.00659 0.00005 0.00008 0.00030 27 4ZZ -0.00630 -0.00636 0.00015 0.00012 0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00003 0.00006 0.00007 -0.00006 31 3 C 1S 0.05055 0.05062 0.02703 0.03276 0.69935 32 2S 0.00217 0.00216 0.00113 0.00126 0.03495 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00002 0.00029 0.00021 -0.00012 35 2PZ 0.00032 0.00031 -0.00016 -0.00010 0.00000 36 3S 0.00197 0.00256 0.00233 0.00528 -0.01324 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00006 0.00073 -0.00111 -0.00267 0.00219 39 3PZ -0.00104 -0.00177 0.00055 -0.00037 0.00116 40 4XX -0.00057 -0.00058 -0.00041 -0.00051 -0.00669 41 4YY -0.00063 -0.00064 -0.00052 -0.00057 -0.00657 42 4ZZ -0.00074 -0.00071 -0.00058 -0.00073 -0.00623 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00001 -0.00001 0.00016 0.00018 -0.00010 46 4 C 1S 0.00442 0.00548 0.70128 0.70140 -0.03348 47 2S 0.00019 0.00022 0.03437 0.03531 -0.00203 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00002 -0.00001 0.00034 -0.00032 -0.00015 50 2PZ 0.00004 0.00004 -0.00001 -0.00013 0.00021 51 3S -0.00012 0.00058 -0.00691 -0.01613 0.00637 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00008 0.00030 -0.00105 0.00261 -0.00011 54 3PZ -0.00004 -0.00021 0.00017 0.00292 -0.00303 55 4XX -0.00006 -0.00008 -0.00688 -0.00657 0.00014 56 4YY -0.00004 -0.00005 -0.00661 -0.00594 -0.00021 57 4ZZ -0.00003 -0.00005 -0.00678 -0.00643 0.00005 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00002 -0.00005 -0.00017 0.00023 61 5 C 1S -0.00442 0.00548 0.70128 -0.70140 0.03348 62 2S -0.00019 0.00022 0.03437 -0.03531 0.00203 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00002 0.00001 -0.00034 -0.00032 -0.00015 65 2PZ -0.00004 0.00004 -0.00001 0.00013 -0.00021 66 3S 0.00012 0.00058 -0.00691 0.01613 -0.00637 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00008 -0.00030 0.00105 0.00261 -0.00011 69 3PZ 0.00004 -0.00021 0.00017 -0.00292 0.00303 70 4XX 0.00006 -0.00008 -0.00688 0.00657 -0.00014 71 4YY 0.00004 -0.00005 -0.00661 0.00594 0.00021 72 4ZZ 0.00003 -0.00005 -0.00678 0.00643 -0.00005 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00002 0.00005 -0.00017 0.00023 76 6 C 1S -0.05055 0.05062 0.02703 -0.03276 -0.69935 77 2S -0.00217 0.00216 0.00113 -0.00126 -0.03495 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00002 -0.00029 0.00021 -0.00012 80 2PZ -0.00032 0.00031 -0.00016 0.00010 0.00000 81 3S -0.00197 0.00256 0.00233 -0.00528 0.01324 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00006 -0.00073 0.00111 -0.00267 0.00219 84 3PZ 0.00104 -0.00177 0.00055 0.00037 -0.00116 85 4XX 0.00057 -0.00058 -0.00041 0.00051 0.00669 86 4YY 0.00063 -0.00064 -0.00052 0.00057 0.00657 87 4ZZ 0.00074 -0.00071 -0.00058 0.00073 0.00623 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00001 0.00001 -0.00016 0.00018 -0.00010 91 7 C 1S -0.70004 0.70001 -0.00747 0.00680 0.05038 92 2S -0.03485 0.03476 -0.00037 0.00029 0.00293 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00006 -0.00012 -0.00006 0.00004 0.00001 95 2PZ 0.00013 -0.00007 -0.00002 0.00005 0.00029 96 3S 0.01140 -0.01058 -0.00043 0.00194 -0.00530 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00010 0.00115 0.00011 0.00041 -0.00101 99 3PZ -0.00105 -0.00032 0.00007 0.00080 -0.00239 100 4XX 0.00667 -0.00672 0.00006 -0.00005 -0.00038 101 4YY 0.00659 -0.00659 0.00005 -0.00008 -0.00030 102 4ZZ 0.00630 -0.00636 0.00015 -0.00012 -0.00021 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00003 -0.00006 0.00007 -0.00006 106 8 C 1S -0.01393 0.01392 -0.00028 0.00034 0.01248 107 2S -0.00056 0.00056 -0.00009 0.00010 0.00067 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00016 -0.00019 0.00002 -0.00002 0.00000 110 2PZ 0.00004 -0.00003 0.00000 0.00002 -0.00001 111 3S -0.00258 0.00256 0.00045 -0.00025 -0.00033 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY -0.00140 0.00131 0.00012 0.00006 -0.00029 114 3PZ -0.00031 0.00063 0.00018 -0.00031 0.00013 115 4XX 0.00016 -0.00017 -0.00002 0.00001 -0.00010 116 4YY 0.00039 -0.00043 0.00000 0.00002 -0.00019 117 4ZZ 0.00029 -0.00026 0.00000 0.00000 -0.00017 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00014 -0.00011 0.00003 -0.00004 -0.00001 121 9 H 1S 0.00008 -0.00008 -0.00001 -0.00002 0.00003 122 2S 0.00036 -0.00013 0.00002 -0.00007 0.00000 123 10 H 1S 0.00013 -0.00012 -0.00002 0.00004 -0.00001 124 2S -0.00031 0.00028 -0.00003 0.00007 -0.00005 125 11 H 1S 0.00013 -0.00012 -0.00002 0.00004 -0.00001 126 2S -0.00031 0.00028 -0.00003 0.00007 -0.00005 127 12 H 1S 0.00034 -0.00032 -0.00002 -0.00004 0.00011 128 2S -0.00418 0.00129 0.00004 -0.00021 0.00047 129 13 H 1S 0.00004 -0.00008 -0.00002 -0.00002 0.00025 130 2S 0.00003 -0.00016 0.00020 -0.00047 -0.00099 131 14 H 1S 0.00000 -0.00001 -0.00020 0.00027 -0.00004 132 2S -0.00010 0.00012 0.00149 -0.00074 -0.00042 133 15 H 1S 0.00000 -0.00001 -0.00020 -0.00027 0.00004 134 2S 0.00010 0.00012 0.00149 0.00074 0.00042 135 16 H 1S -0.00004 -0.00008 -0.00002 0.00002 -0.00025 136 2S -0.00003 -0.00016 0.00020 0.00047 0.00099 137 17 H 1S -0.00034 -0.00032 -0.00002 0.00004 -0.00011 138 2S 0.00418 0.00129 0.00004 0.00021 -0.00047 139 18 H 1S -0.00008 -0.00008 -0.00001 0.00002 -0.00003 140 2S -0.00036 -0.00013 0.00002 0.00007 0.00000 141 19 H 1S -0.00013 -0.00012 -0.00002 -0.00004 0.00001 142 2S 0.00031 0.00028 -0.00003 -0.00007 0.00005 143 20 H 1S -0.00013 -0.00012 -0.00002 -0.00004 0.00001 144 2S 0.00031 0.00028 -0.00003 -0.00007 0.00005 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -10.18242 -10.18187 -10.18187 -0.80768 -0.78535 1 1 C 1S -0.01275 0.70186 0.70184 -0.04350 -0.07400 2 2S -0.00068 0.03539 0.03532 0.08113 0.14002 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00001 -0.00002 -0.00004 -0.02155 -0.03039 5 2PZ 0.00000 0.00006 0.00005 0.01783 0.02497 6 3S 0.00011 -0.01243 -0.01191 0.07057 0.11800 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00014 0.00072 0.00051 -0.00272 -0.00101 9 3PZ -0.00006 -0.00042 -0.00034 0.00693 0.01023 10 4XX 0.00010 -0.00643 -0.00645 -0.00123 -0.00143 11 4YY 0.00018 -0.00650 -0.00649 0.00173 0.00197 12 4ZZ 0.00017 -0.00643 -0.00645 0.00052 0.00097 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00002 0.00002 0.00001 -0.00250 -0.00323 16 2 C 1S -0.05044 -0.01495 -0.01496 -0.07835 -0.10377 17 2S -0.00289 -0.00089 -0.00086 0.15100 0.20070 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00001 -0.00012 -0.00008 0.00667 0.02576 20 2PZ -0.00031 0.00009 0.00005 0.03977 0.03654 21 3S 0.00431 0.00275 0.00262 0.10416 0.14260 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00050 0.00095 0.00093 -0.00472 -0.00878 24 3PZ 0.00178 -0.00206 -0.00131 0.00475 -0.01240 25 4XX 0.00039 0.00004 0.00003 -0.00833 -0.01081 26 4YY 0.00032 -0.00007 -0.00010 -0.00034 0.00082 27 4ZZ 0.00020 -0.00009 -0.00006 0.00387 0.00387 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00004 0.00012 0.00013 -0.00064 -0.00080 31 3 C 1S 0.69955 0.01145 0.01171 -0.09415 -0.09291 32 2S 0.03483 0.00054 0.00053 0.18161 0.18066 33 2PX 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.13771 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.08353 0.00000 0.00000 0.00000 60 4YZ -0.00946 0.00000 0.49258 0.21202 0.26726 61 5 C 1S 0.04833 0.00000 0.04730 0.03238 0.03782 62 2S 0.35523 0.00000 0.35850 -0.03882 0.09711 63 2PX 0.00000 -0.05873 0.00000 0.00000 0.00000 64 2PY -0.12976 0.00000 0.09037 -0.42224 0.16835 65 2PZ -0.04998 0.00000 0.07895 -0.03028 0.12051 66 3S -2.39186 0.00000 -3.00758 -1.42729 -1.16726 67 3PX 0.00000 -0.00552 0.00000 0.00000 0.00000 68 3PY -0.13669 0.00000 -1.27727 -1.52745 0.38932 69 3PZ 0.89188 0.00000 0.75175 -0.15322 0.54933 70 4XX 0.47090 0.00000 0.33973 0.26636 0.24780 71 4YY -0.21343 0.00000 -0.06052 -0.64322 -0.05197 72 4ZZ -0.28840 0.00000 -0.35704 0.33713 -0.16178 73 4XY 0.00000 0.13771 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.08353 0.00000 0.00000 0.00000 75 4YZ -0.00946 0.00000 0.49258 0.21202 -0.26726 76 6 C 1S -0.01232 0.00000 -0.04500 0.03160 -0.05377 77 2S -0.10241 0.00000 -0.44398 -0.11898 -0.21939 78 2PX 0.00000 -0.06975 0.00000 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0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00001 0.00000 0.00000 143 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2S 0.00000 0.00000 0.00001 0.00000 0.00000 131 132 133 134 135 131 14 H 1S 0.22117 132 2S 0.11975 0.16986 133 15 H 1S -0.00009 -0.00258 0.22117 134 2S -0.00258 -0.01031 0.11975 0.16986 135 16 H 1S 0.00000 0.00000 -0.00006 -0.00179 0.21967 136 2S 0.00000 -0.00021 -0.00172 -0.00677 0.12079 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00000 -0.00008 0.00052 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00002 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00015 143 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2S 0.00000 0.00000 0.00000 0.00000 0.00015 136 137 138 139 140 136 2S 0.17764 137 17 H 1S 0.00055 0.22030 138 2S 0.00615 0.10821 0.14821 139 18 H 1S 0.00000 -0.00002 -0.00061 0.21219 140 2S 0.00010 -0.00095 -0.00223 0.10678 0.13700 141 19 H 1S 0.00020 0.00000 0.00023 -0.00042 -0.00620 142 2S 0.00211 0.00033 0.00265 -0.00628 -0.01694 143 20 H 1S 0.00020 0.00000 0.00023 -0.00042 -0.00620 144 2S 0.00211 0.00033 0.00265 -0.00628 -0.01694 141 142 143 144 141 19 H 1S 0.21069 142 2S 0.10517 0.13529 143 20 H 1S -0.00041 -0.00629 0.21069 144 2S -0.00629 -0.01732 0.10517 0.13529 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.67742 3 2PX 0.71671 4 2PY 0.70090 5 2PZ 0.71591 6 3S 0.63884 7 3PX 0.36292 8 3PY 0.30918 9 3PZ 0.34962 10 4XX 0.00455 11 4YY -0.00145 12 4ZZ 0.00618 13 4XY 0.01177 14 4XZ 0.00186 15 4YZ 0.00579 16 2 C 1S 1.99188 17 2S 0.70962 18 2PX 0.55257 19 2PY 0.72165 20 2PZ 0.76660 21 3S 0.52837 22 3PX 0.42452 23 3PY 0.20235 24 3PZ 0.20314 25 4XX -0.02469 26 4YY 0.00643 27 4ZZ 0.00351 28 4XY 0.00201 29 4XZ 0.00566 30 4YZ 0.01451 31 3 C 1S 1.99182 32 2S 0.70865 33 2PX 0.57779 34 2PY 0.72147 35 2PZ 0.76807 36 3S 0.50680 37 3PX 0.43262 38 3PY 0.24770 39 3PZ 0.14931 40 4XX -0.02461 41 4YY 0.00724 42 4ZZ 0.00354 43 4XY 0.00176 44 4XZ 0.00632 45 4YZ 0.01424 46 4 C 1S 1.99183 47 2S 0.70963 48 2PX 0.56954 49 2PY 0.75904 50 2PZ 0.72642 51 3S 0.50504 52 3PX 0.43644 53 3PY 0.18809 54 3PZ 0.24745 55 4XX -0.02473 56 4YY 0.00445 57 4ZZ 0.00758 58 4XY 0.00652 59 4XZ 0.00155 60 4YZ 0.01356 61 5 C 1S 1.99183 62 2S 0.70963 63 2PX 0.56954 64 2PY 0.75904 65 2PZ 0.72642 66 3S 0.50504 67 3PX 0.43644 68 3PY 0.18809 69 3PZ 0.24745 70 4XX -0.02473 71 4YY 0.00445 72 4ZZ 0.00758 73 4XY 0.00652 74 4XZ 0.00155 75 4YZ 0.01356 76 6 C 1S 1.99182 77 2S 0.70865 78 2PX 0.57779 79 2PY 0.72147 80 2PZ 0.76807 81 3S 0.50680 82 3PX 0.43262 83 3PY 0.24770 84 3PZ 0.14931 85 4XX -0.02461 86 4YY 0.00724 87 4ZZ 0.00354 88 4XY 0.00176 89 4XZ 0.00632 90 4YZ 0.01424 91 7 C 1S 1.99188 92 2S 0.70962 93 2PX 0.55257 94 2PY 0.72165 95 2PZ 0.76660 96 3S 0.52837 97 3PX 0.42452 98 3PY 0.20235 99 3PZ 0.20314 100 4XX -0.02469 101 4YY 0.00643 102 4ZZ 0.00351 103 4XY 0.00201 104 4XZ 0.00566 105 4YZ 0.01451 106 8 C 1S 1.99184 107 2S 0.67742 108 2PX 0.71671 109 2PY 0.70090 110 2PZ 0.71591 111 3S 0.63884 112 3PX 0.36292 113 3PY 0.30918 114 3PZ 0.34962 115 4XX 0.00455 116 4YY -0.00145 117 4ZZ 0.00618 118 4XY 0.01177 119 4XZ 0.00186 120 4YZ 0.00579 121 9 H 1S 0.52711 122 2S 0.32130 123 10 H 1S 0.52245 124 2S 0.31260 125 11 H 1S 0.52245 126 2S 0.31260 127 12 H 1S 0.53901 128 2S 0.32057 129 13 H 1S 0.53623 130 2S 0.35082 131 14 H 1S 0.53845 132 2S 0.34111 133 15 H 1S 0.53845 134 2S 0.34111 135 16 H 1S 0.53623 136 2S 0.35082 137 17 H 1S 0.53901 138 2S 0.32057 139 18 H 1S 0.52711 140 2S 0.32130 141 19 H 1S 0.52245 142 2S 0.31260 143 20 H 1S 0.52245 144 2S 0.31260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.109312 0.351151 -0.025194 0.004633 0.000031 -0.000013 2 C 0.351151 4.951753 0.659375 -0.032714 -0.012917 0.001509 3 C -0.025194 0.659375 4.821647 0.441874 -0.044016 -0.006860 4 C 0.004633 -0.032714 0.441874 4.907646 0.602269 -0.044016 5 C 0.000031 -0.012917 -0.044016 0.602269 4.907646 0.441874 6 C -0.000013 0.001509 -0.006860 -0.044016 0.441874 4.821647 7 C 0.000212 -0.003592 0.001509 -0.012917 -0.032714 0.659375 8 C -0.000004 0.000212 -0.000013 0.000031 0.004633 -0.025194 9 H 0.000000 0.000010 0.000002 -0.000001 -0.000130 0.002645 10 H 0.000000 -0.000005 0.000000 0.000007 -0.000037 -0.006975 11 H 0.000000 -0.000005 0.000000 0.000007 -0.000037 -0.006975 12 H -0.000127 -0.003034 -0.001456 0.003627 -0.008937 -0.040487 13 H 0.000000 -0.000042 -0.000032 0.006979 -0.035457 0.358340 14 H 0.000002 -0.000038 0.006440 -0.037906 0.347495 -0.047114 15 H -0.000202 0.006560 -0.047114 0.347495 -0.037906 0.006440 16 H -0.010670 -0.072678 0.358340 -0.035457 0.006979 -0.000032 17 H -0.053637 0.352202 -0.040487 -0.008937 0.003627 -0.001456 18 H 0.371552 -0.025024 0.002645 -0.000130 -0.000001 0.000002 19 H 0.372497 -0.032295 -0.006975 -0.000037 0.000007 0.000000 20 H 0.372497 -0.032295 -0.006975 -0.000037 0.000007 0.000000 7 8 9 10 11 12 1 C 0.000212 -0.000004 0.000000 0.000000 0.000000 -0.000127 2 C -0.003592 0.000212 0.000010 -0.000005 -0.000005 -0.003034 3 C 0.001509 -0.000013 0.000002 0.000000 0.000000 -0.001456 4 C -0.012917 0.000031 -0.000001 0.000007 0.000007 0.003627 5 C -0.032714 0.004633 -0.000130 -0.000037 -0.000037 -0.008937 6 C 0.659375 -0.025194 0.002645 -0.006975 -0.006975 -0.040487 7 C 4.951753 0.351151 -0.025024 -0.032295 -0.032295 0.352202 8 C 0.351151 5.109312 0.371552 0.372497 0.372497 -0.053637 9 H -0.025024 0.371552 0.562756 -0.029831 -0.029831 -0.003811 10 H -0.032295 0.372497 -0.029831 0.556322 -0.030320 0.003210 11 H -0.032295 0.372497 -0.029831 -0.030320 0.556322 0.003210 12 H 0.352202 -0.053637 -0.003811 0.003210 0.003210 0.584935 13 H -0.072678 -0.010670 0.000118 0.002464 0.002464 0.007217 14 H 0.006560 -0.000202 0.000002 0.000001 0.000001 -0.000078 15 H -0.000038 0.000002 0.000000 0.000000 0.000000 -0.000014 16 H -0.000042 0.000000 0.000000 0.000000 0.000000 0.000002 17 H -0.003034 -0.000127 -0.000041 0.000009 0.000009 0.016784 18 H 0.000010 0.000000 0.000000 0.000000 0.000000 -0.000041 19 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000009 20 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000009 13 14 15 16 17 18 1 C 0.000000 0.000002 -0.000202 -0.010670 -0.053637 0.371552 2 C -0.000042 -0.000038 0.006560 -0.072678 0.352202 -0.025024 3 C -0.000032 0.006440 -0.047114 0.358340 -0.040487 0.002645 4 C 0.006979 -0.037906 0.347495 -0.035457 -0.008937 -0.000130 5 C -0.035457 0.347495 -0.037906 0.006979 0.003627 -0.000001 6 C 0.358340 -0.047114 0.006440 -0.000032 -0.001456 0.000002 7 C -0.072678 0.006560 -0.000038 -0.000042 -0.003034 0.000010 8 C -0.010670 -0.000202 0.000002 0.000000 -0.000127 0.000000 9 H 0.000118 0.000002 0.000000 0.000000 -0.000041 0.000000 10 H 0.002464 0.000001 0.000000 0.000000 0.000009 0.000000 11 H 0.002464 0.000001 0.000000 0.000000 0.000009 0.000000 12 H 0.007217 -0.000078 -0.000014 0.000002 0.016784 -0.000041 13 H 0.638896 -0.010339 -0.000216 0.000001 0.000002 0.000000 14 H -0.010339 0.630531 -0.015562 -0.000216 -0.000014 0.000000 15 H -0.000216 -0.015562 0.630531 -0.010339 -0.000078 0.000002 16 H 0.000001 -0.000216 -0.010339 0.638896 0.007217 0.000118 17 H 0.000002 -0.000014 -0.000078 0.007217 0.584935 -0.003811 18 H 0.000000 0.000000 0.000002 0.000118 -0.003811 0.562756 19 H 0.000000 0.000000 0.000001 0.002464 0.003210 -0.029831 20 H 0.000000 0.000000 0.000001 0.002464 0.003210 -0.029831 19 20 1 C 0.372497 0.372497 2 C -0.032295 -0.032295 3 C -0.006975 -0.006975 4 C -0.000037 -0.000037 5 C 0.000007 0.000007 6 C 0.000000 0.000000 7 C -0.000005 -0.000005 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000009 0.000009 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000001 0.000001 16 H 0.002464 0.002464 17 H 0.003210 0.003210 18 H -0.029831 -0.029831 19 H 0.556322 -0.030320 20 H -0.030320 0.556322 Mulliken charges: 1 1 C -0.492040 2 C -0.108131 3 C -0.112709 4 C -0.142416 5 C -0.142416 6 C -0.112709 7 C -0.108131 8 C -0.492040 9 H 0.151584 10 H 0.164952 11 H 0.164952 12 H 0.140419 13 H 0.112952 14 H 0.120437 15 H 0.120437 16 H 0.112952 17 H 0.140419 18 H 0.151584 19 H 0.164952 20 H 0.164952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010552 2 C 0.032288 3 C 0.000243 4 C -0.021979 5 C -0.021979 6 C 0.000243 7 C 0.032288 8 C -0.010552 Electronic spatial extent (au): = 1512.6211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6302 Tot= 0.6302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2441 YY= -44.4061 ZZ= -46.1623 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3066 YY= 3.5314 ZZ= 1.7752 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.7001 XYY= 0.0000 XXY= 0.0000 XXZ= -3.0104 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6827 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -68.2517 YYYY= -1371.3350 ZZZZ= -555.7843 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -248.4244 XXZZ= -116.1098 YYZZ= -325.1987 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.266337056060D+02 E-N=-1.374330499276D+03 KE= 3.088401338002D+02 Symmetry A1 KE= 1.502879415769D+02 Symmetry A2 KE= 4.078868539384D+00 Symmetry B1 KE= 6.235494713762D+00 Symmetry B2 KE= 1.482378289701D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -10.187946 15.880690 2 (A1)--O -10.187944 15.880261 3 (A1)--O -10.186710 15.874832 4 (B2)--O -10.186021 15.887442 5 (B2)--O -10.182425 15.882267 6 (A1)--O -10.182424 15.881585 7 (B2)--O -10.181866 15.882369 8 (A1)--O -10.181866 15.882140 9 (A1)--O -0.807676 1.487085 10 (B2)--O -0.785347 1.494272 11 (A1)--O -0.750988 1.464700 12 (B2)--O -0.700329 1.440712 13 (A1)--O -0.661539 1.497658 14 (B2)--O -0.598510 1.466843 15 (A1)--O -0.566572 1.208807 16 (B2)--O -0.501183 1.206397 17 (A1)--O -0.475826 1.130996 18 (A1)--O -0.461194 1.127396 19 (B2)--O -0.422675 1.212940 20 (B1)--O -0.410648 0.940100 21 (A2)--O -0.409933 0.944068 22 (B2)--O -0.400376 1.118202 23 (A1)--O -0.387922 1.190942 24 (A1)--O -0.376295 1.253865 25 (A1)--O -0.341731 1.263705 26 (B2)--O -0.338796 1.292142 27 (B2)--O -0.326986 1.354638 28 (B1)--O -0.319075 0.989182 29 (A2)--O -0.264274 1.095366 30 (B1)--O -0.197169 1.188465 31 (A2)--V -0.045085 1.257249 32 (B1)--V 0.038225 1.300484 33 (A1)--V 0.089802 0.882650 34 (A1)--V 0.101809 1.041139 35 (B2)--V 0.120058 0.958810 36 (A1)--V 0.123695 1.008673 37 (A2)--V 0.125498 1.380902 38 (B2)--V 0.141332 1.044752 39 (B2)--V 0.162501 0.925798 40 (A1)--V 0.182154 1.040710 41 (B1)--V 0.189402 1.012542 42 (A1)--V 0.199565 1.320653 43 (A2)--V 0.202439 1.221399 44 (B2)--V 0.222799 1.323932 45 (A1)--V 0.245718 1.749234 46 (B2)--V 0.263023 1.709985 47 (B2)--V 0.308935 1.600719 48 (A1)--V 0.314819 1.412292 49 (A1)--V 0.368124 1.373350 50 (B2)--V 0.394966 1.601024 51 (B2)--V 0.416217 1.878274 52 (A1)--V 0.446235 1.601938 53 (B2)--V 0.509013 1.885917 54 (A1)--V 0.514578 1.754708 55 (B1)--V 0.523561 1.975733 56 (A2)--V 0.560211 1.847591 57 (B2)--V 0.567201 2.059243 58 (A1)--V 0.570422 2.126629 59 (B1)--V 0.579780 1.824848 60 (B2)--V 0.585762 2.161915 61 (A1)--V 0.602309 2.027052 62 (A2)--V 0.627493 1.999940 63 (B1)--V 0.650218 1.945050 64 (B2)--V 0.658018 1.863344 65 (A1)--V 0.664514 1.671139 66 (B1)--V 0.688057 2.211083 67 (A2)--V 0.710083 2.113382 68 (A1)--V 0.749270 2.193546 69 (A2)--V 0.754858 2.215071 70 (B2)--V 0.763212 2.459437 71 (A1)--V 0.765371 2.478990 72 (B2)--V 0.776226 2.449620 73 (B2)--V 0.855921 2.678086 74 (B1)--V 0.872152 2.554909 75 (A2)--V 0.873521 2.552631 76 (A1)--V 0.878029 2.485849 77 (B2)--V 0.878793 2.783950 78 (A1)--V 0.884578 2.674084 79 (B2)--V 0.907037 2.557143 80 (A1)--V 0.907237 2.465843 81 (B2)--V 0.924624 2.572060 82 (A1)--V 0.955654 2.678828 83 (B2)--V 0.957499 2.704959 84 (A1)--V 0.986416 2.487057 85 (A1)--V 0.995686 2.746556 86 (B2)--V 1.059891 2.416235 87 (A1)--V 1.070631 2.194708 88 (B2)--V 1.115921 2.374048 89 (B2)--V 1.162077 2.543797 90 (A1)--V 1.176376 2.344582 91 (B2)--V 1.225535 2.290678 92 (B1)--V 1.294586 2.436415 93 (A1)--V 1.300090 2.276539 94 (B2)--V 1.302450 2.471807 95 (A1)--V 1.405399 2.575718 96 (A2)--V 1.419658 2.580166 97 (B1)--V 1.423192 2.561092 98 (B2)--V 1.426086 2.542156 99 (A2)--V 1.461545 2.601863 100 (B1)--V 1.506971 2.642699 101 (B1)--V 1.601272 2.784033 102 (A2)--V 1.616447 2.765574 103 (B2)--V 1.677163 2.857667 104 (A1)--V 1.705451 3.054508 105 (A1)--V 1.813254 3.033570 106 (A1)--V 1.873449 3.081594 107 (B2)--V 1.899133 3.247901 108 (A1)--V 1.907949 3.265801 109 (B2)--V 1.913054 3.125438 110 (B2)--V 1.962650 3.205487 111 (B1)--V 1.963898 3.113091 112 (A1)--V 2.009638 3.382957 113 (A2)--V 2.050182 3.210053 114 (B2)--V 2.103878 3.497152 115 (A1)--V 2.110381 3.488397 116 (B1)--V 2.131605 3.384208 117 (B2)--V 2.133166 3.471819 118 (A2)--V 2.134579 3.377918 119 (A2)--V 2.160623 3.388114 120 (A1)--V 2.225295 3.640752 121 (B2)--V 2.257087 3.700169 122 (B1)--V 2.274172 3.565717 123 (A1)--V 2.335017 3.831329 124 (A1)--V 2.370809 3.806083 125 (A2)--V 2.390301 3.693416 126 (B2)--V 2.441142 3.848735 127 (B1)--V 2.497258 3.786154 128 (B2)--V 2.564290 3.951073 129 (B2)--V 2.625421 4.509832 130 (A1)--V 2.628292 4.222751 131 (A2)--V 2.692665 3.983394 132 (B2)--V 2.762070 4.408041 133 (A1)--V 2.843776 4.749248 134 (A1)--V 2.964595 4.841189 135 (B2)--V 2.999868 4.806884 136 (B2)--V 3.334598 5.674448 137 (A1)--V 4.050481 10.141221 138 (B2)--V 4.117086 10.167259 139 (A1)--V 4.150124 10.188184 140 (B2)--V 4.186208 10.186008 141 (A1)--V 4.308306 10.167929 142 (B2)--V 4.383884 10.160371 143 (A1)--V 4.466217 10.140902 144 (B2)--V 4.699397 10.040460 Total kinetic energy from orbitals= 3.088401338002D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/366887/Gau-15336.EIn" output file "/scratch/webmo-13362/366887/Gau-15336.EOu" message file "/scratch/webmo-13362/366887/Gau-15336.EMs" fchk file "/scratch/webmo-13362/366887/Gau-15336.EFC" mat. el file "/scratch/webmo-13362/366887/Gau-15336.EUF" Writing Wrt12E file "/scratch/webmo-13362/366887/Gau-15336.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 10440 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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: C8H12 s-cis,E,Z,E-2,4,6-octatriene C2v NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18183 2 C 1 s Val( 2s) 1.11493 -0.18777 3 C 1 s Ryd( 3s) 0.00023 1.29521 4 C 1 s Ryd( 4s) 0.00002 4.19938 5 C 1 px Val( 2p) 1.24718 -0.08396 6 C 1 px Ryd( 3p) 0.00024 0.63547 7 C 1 py Val( 2p) 1.14167 -0.06386 8 C 1 py Ryd( 3p) 0.00115 0.56401 9 C 1 pz Val( 2p) 1.20515 -0.07475 10 C 1 pz Ryd( 3p) 0.00251 0.66116 11 C 1 dxy Ryd( 3d) 0.00143 2.14123 12 C 1 dxz Ryd( 3d) 0.00030 1.79270 13 C 1 dyz Ryd( 3d) 0.00062 2.11478 14 C 1 dx2y2 Ryd( 3d) 0.00043 2.02712 15 C 1 dz2 Ryd( 3d) 0.00139 2.19326 16 C 2 s Cor( 1s) 2.00000 -10.18789 17 C 2 s Val( 2s) 0.97428 -0.09523 18 C 2 s Ryd( 3s) 0.00084 1.12109 19 C 2 s Ryd( 4s) 0.00005 4.12545 20 C 2 px Val( 2p) 0.97313 -0.09364 21 C 2 px Ryd( 3p) 0.00260 0.62714 22 C 2 py Val( 2p) 1.11055 -0.01823 23 C 2 py Ryd( 3p) 0.00312 0.98843 24 C 2 pz Val( 2p) 1.09504 0.01565 25 C 2 pz Ryd( 3p) 0.00242 0.72080 26 C 2 dxy Ryd( 3d) 0.00014 1.80912 27 C 2 dxz Ryd( 3d) 0.00065 1.94209 28 C 2 dyz Ryd( 3d) 0.00103 2.34396 29 C 2 dx2y2 Ryd( 3d) 0.00076 2.13636 30 C 2 dz2 Ryd( 3d) 0.00084 2.41365 31 C 3 s Cor( 1s) 2.00000 -10.18243 32 C 3 s Val( 2s) 0.96521 -0.08215 33 C 3 s Ryd( 3s) 0.00118 1.16242 34 C 3 s Ryd( 4s) 0.00005 4.09123 35 C 3 px Val( 2p) 1.02541 -0.09134 36 C 3 px Ryd( 3p) 0.00049 0.64257 37 C 3 py Val( 2p) 1.15040 -0.02701 38 C 3 py Ryd( 3p) 0.00551 1.03767 39 C 3 pz Val( 2p) 1.11203 0.01380 40 C 3 pz Ryd( 3p) 0.00329 0.85253 41 C 3 dxy Ryd( 3d) 0.00017 1.79539 42 C 3 dxz Ryd( 3d) 0.00067 1.96250 43 C 3 dyz Ryd( 3d) 0.00099 2.39685 44 C 3 dx2y2 Ryd( 3d) 0.00086 2.14528 45 C 3 dz2 Ryd( 3d) 0.00077 2.46516 46 C 4 s Cor( 1s) 2.00000 -10.18633 47 C 4 s Val( 2s) 0.96350 -0.08608 48 C 4 s Ryd( 3s) 0.00098 1.26594 49 C 4 s Ryd( 4s) 0.00005 4.00150 50 C 4 px Val( 2p) 1.01097 -0.09055 51 C 4 px Ryd( 3p) 0.00077 0.64688 52 C 4 py Val( 2p) 1.09300 0.02615 53 C 4 py Ryd( 3p) 0.00351 0.84859 54 C 4 pz Val( 2p) 1.15490 -0.03041 55 C 4 pz Ryd( 3p) 0.00545 1.05961 56 C 4 dxy Ryd( 3d) 0.00065 1.96902 57 C 4 dxz Ryd( 3d) 0.00016 1.78174 58 C 4 dyz Ryd( 3d) 0.00093 2.38010 59 C 4 dx2y2 Ryd( 3d) 0.00065 2.41111 60 C 4 dz2 Ryd( 3d) 0.00100 2.22081 61 C 5 s Cor( 1s) 2.00000 -10.18633 62 C 5 s Val( 2s) 0.96350 -0.08608 63 C 5 s Ryd( 3s) 0.00098 1.26594 64 C 5 s Ryd( 4s) 0.00005 4.00150 65 C 5 px Val( 2p) 1.01097 -0.09055 66 C 5 px Ryd( 3p) 0.00077 0.64688 67 C 5 py Val( 2p) 1.09300 0.02615 68 C 5 py Ryd( 3p) 0.00351 0.84859 69 C 5 pz Val( 2p) 1.15490 -0.03041 70 C 5 pz Ryd( 3p) 0.00545 1.05961 71 C 5 dxy Ryd( 3d) 0.00065 1.96902 72 C 5 dxz Ryd( 3d) 0.00016 1.78174 73 C 5 dyz Ryd( 3d) 0.00093 2.38010 74 C 5 dx2y2 Ryd( 3d) 0.00065 2.41111 75 C 5 dz2 Ryd( 3d) 0.00100 2.22081 76 C 6 s Cor( 1s) 2.00000 -10.18243 77 C 6 s Val( 2s) 0.96521 -0.08215 78 C 6 s Ryd( 3s) 0.00118 1.16242 79 C 6 s Ryd( 4s) 0.00005 4.09123 80 C 6 px Val( 2p) 1.02541 -0.09134 81 C 6 px Ryd( 3p) 0.00049 0.64257 82 C 6 py Val( 2p) 1.15040 -0.02701 83 C 6 py Ryd( 3p) 0.00551 1.03767 84 C 6 pz Val( 2p) 1.11203 0.01380 85 C 6 pz Ryd( 3p) 0.00329 0.85253 86 C 6 dxy Ryd( 3d) 0.00017 1.79539 87 C 6 dxz Ryd( 3d) 0.00067 1.96250 88 C 6 dyz Ryd( 3d) 0.00099 2.39685 89 C 6 dx2y2 Ryd( 3d) 0.00086 2.14528 90 C 6 dz2 Ryd( 3d) 0.00077 2.46516 91 C 7 s Cor( 1s) 2.00000 -10.18789 92 C 7 s Val( 2s) 0.97428 -0.09523 93 C 7 s Ryd( 3s) 0.00084 1.12109 94 C 7 s Ryd( 4s) 0.00005 4.12545 95 C 7 px Val( 2p) 0.97313 -0.09364 96 C 7 px Ryd( 3p) 0.00260 0.62714 97 C 7 py Val( 2p) 1.11055 -0.01823 98 C 7 py Ryd( 3p) 0.00312 0.98843 99 C 7 pz Val( 2p) 1.09504 0.01565 100 C 7 pz Ryd( 3p) 0.00242 0.72080 101 C 7 dxy Ryd( 3d) 0.00014 1.80912 102 C 7 dxz Ryd( 3d) 0.00065 1.94209 103 C 7 dyz Ryd( 3d) 0.00103 2.34396 104 C 7 dx2y2 Ryd( 3d) 0.00076 2.13636 105 C 7 dz2 Ryd( 3d) 0.00084 2.41365 106 C 8 s Cor( 1s) 1.99999 -10.18183 107 C 8 s Val( 2s) 1.11493 -0.18777 108 C 8 s Ryd( 3s) 0.00023 1.29521 109 C 8 s Ryd( 4s) 0.00002 4.19938 110 C 8 px Val( 2p) 1.24718 -0.08396 111 C 8 px Ryd( 3p) 0.00024 0.63547 112 C 8 py Val( 2p) 1.14167 -0.06386 113 C 8 py Ryd( 3p) 0.00115 0.56401 114 C 8 pz Val( 2p) 1.20515 -0.07475 115 C 8 pz Ryd( 3p) 0.00251 0.66116 116 C 8 dxy Ryd( 3d) 0.00143 2.14123 117 C 8 dxz Ryd( 3d) 0.00030 1.79270 118 C 8 dyz Ryd( 3d) 0.00062 2.11478 119 C 8 dx2y2 Ryd( 3d) 0.00043 2.02712 120 C 8 dz2 Ryd( 3d) 0.00139 2.19326 121 H 9 s Val( 1s) 0.75994 0.10262 122 H 9 s Ryd( 2s) 0.00067 0.65052 123 H 10 s Val( 1s) 0.75478 0.09947 124 H 10 s Ryd( 2s) 0.00091 0.65751 125 H 11 s Val( 1s) 0.75478 0.09947 126 H 11 s Ryd( 2s) 0.00091 0.65751 127 H 12 s Val( 1s) 0.79303 0.12964 128 H 12 s Ryd( 2s) 0.00109 0.84819 129 H 13 s Val( 1s) 0.77585 0.10061 130 H 13 s Ryd( 2s) 0.00144 0.63704 131 H 14 s Val( 1s) 0.76905 0.10663 132 H 14 s Ryd( 2s) 0.00132 0.63626 133 H 15 s Val( 1s) 0.76905 0.10663 134 H 15 s Ryd( 2s) 0.00132 0.63626 135 H 16 s Val( 1s) 0.77585 0.10061 136 H 16 s Ryd( 2s) 0.00144 0.63704 137 H 17 s Val( 1s) 0.79303 0.12964 138 H 17 s Ryd( 2s) 0.00109 0.84819 139 H 18 s Val( 1s) 0.75994 0.10262 140 H 18 s Ryd( 2s) 0.00067 0.65052 141 H 19 s Val( 1s) 0.75478 0.09947 142 H 19 s Ryd( 2s) 0.00091 0.65751 143 H 20 s Val( 1s) 0.75478 0.09947 144 H 20 s Ryd( 2s) 0.00091 0.65751 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.71723 1.99999 4.70892 0.00831 6.71723 C 2 -0.16543 2.00000 4.15299 0.01245 6.16543 C 3 -0.26703 2.00000 4.25305 0.01399 6.26703 C 4 -0.23654 2.00000 4.22239 0.01415 6.23654 C 5 -0.23654 2.00000 4.22239 0.01415 6.23654 C 6 -0.26703 2.00000 4.25305 0.01399 6.26703 C 7 -0.16543 2.00000 4.15299 0.01245 6.16543 C 8 -0.71723 1.99999 4.70892 0.00831 6.71723 H 9 0.23939 0.00000 0.75994 0.00067 0.76061 H 10 0.24431 0.00000 0.75478 0.00091 0.75569 H 11 0.24431 0.00000 0.75478 0.00091 0.75569 H 12 0.20588 0.00000 0.79303 0.00109 0.79412 H 13 0.22271 0.00000 0.77585 0.00144 0.77729 H 14 0.22964 0.00000 0.76905 0.00132 0.77036 H 15 0.22964 0.00000 0.76905 0.00132 0.77036 H 16 0.22271 0.00000 0.77585 0.00144 0.77729 H 17 0.20588 0.00000 0.79303 0.00109 0.79412 H 18 0.23939 0.00000 0.75994 0.00067 0.76061 H 19 0.24431 0.00000 0.75478 0.00091 0.75569 H 20 0.24431 0.00000 0.75478 0.00091 0.75569 ==================================================================== * Total * 0.00000 15.99997 43.88954 0.11049 60.00000 Natural Population --------------------------------------------------------- Core 15.99997 ( 99.9998% of 16) Valence 43.88954 ( 99.7490% of 44) Natural Minimal Basis 59.88951 ( 99.8158% of 60) Natural Rydberg Basis 0.11049 ( 0.1842% of 60) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.59) C 2 [core]2s( 0.97)2p( 3.18)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.29)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.29)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.18)3p( 0.01) C 8 [core]2s( 1.11)2p( 3.59) H 9 1s( 0.76) H 10 1s( 0.75) H 11 1s( 0.75) H 12 1s( 0.79) H 13 1s( 0.78) H 14 1s( 0.77) H 15 1s( 0.77) H 16 1s( 0.78) H 17 1s( 0.79) H 18 1s( 0.76) H 19 1s( 0.75) H 20 1s( 0.75) 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 56.72416 3.27584 8 19 0 3 3 3 2 2 1.89 58.45803 1.54197 8 21 0 1 1 3 3 2 1.85 59.30196 0.69804 8 22 0 0 0 3 4 2 1.42 59.30196 0.69804 8 22 0 0 0 3 5 2 1.85 59.30196 0.69804 8 22 0 0 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99997 (100.000% of 16) Valence Lewis 43.30200 ( 98.414% of 44) ================== ============================= Total Lewis 59.30196 ( 98.837% of 60) ----------------------------------------------------- Valence non-Lewis 0.62274 ( 1.038% of 60) Rydberg non-Lewis 0.07529 ( 0.125% of 60) ================== ============================= Total non-Lewis 0.69804 ( 1.163% of 60) ------------------------------------------------------- (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. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.98704) BD ( 1) C 1- C 2 ( 50.46%) 0.7103* C 1 s( 28.80%)p 2.47( 71.14%)d 0.00( 0.06%) 0.0000 0.5366 -0.0116 0.0006 0.0000 0.0000 -0.7126 -0.0135 0.4510 -0.0022 0.0000 0.0000 -0.0188 -0.0146 -0.0021 ( 49.54%) 0.7039* C 2 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5700 -0.0031 -0.0005 0.0000 0.0000 0.6968 -0.0012 -0.4344 -0.0195 0.0000 0.0000 -0.0156 -0.0170 -0.0004 10. (1.99222) BD ( 1) C 1- H 18 ( 61.95%) 0.7871* C 1 s( 23.89%)p 3.18( 76.03%)d 0.00( 0.08%) 0.0000 0.4888 0.0017 -0.0005 0.0000 0.0000 -0.1734 0.0127 -0.8544 0.0041 0.0000 0.0000 0.0106 -0.0015 0.0268 ( 38.05%) 0.6168* H 18 s(100.00%) 1.0000 -0.0001 11. (1.98137) BD ( 1) C 1- H 19 ( 62.19%) 0.7886* C 1 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) 0.0000 0.4863 0.0041 0.0000 -0.7067 0.0034 0.4800 0.0058 0.1805 -0.0110 -0.0214 -0.0089 0.0056 0.0088 -0.0124 ( 37.81%) 0.6149* H 19 s(100.00%) 1.0000 0.0013 12. (1.98137) BD ( 1) C 1- H 20 ( 62.19%) 0.7886* C 1 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) 0.0000 0.4863 0.0041 0.0000 0.7067 -0.0034 0.4800 0.0058 0.1805 -0.0110 0.0214 0.0089 0.0056 0.0088 -0.0124 ( 37.81%) 0.6149* H 20 s(100.00%) 1.0000 0.0013 13. (1.98583) BD ( 1) C 2- C 3 ( 49.44%) 0.7031* C 2 s( 38.56%)p 1.59( 61.37%)d 0.00( 0.07%) 0.0000 0.6207 -0.0159 0.0012 0.0000 0.0000 -0.0192 -0.0067 0.7827 0.0256 0.0000 0.0000 -0.0008 -0.0021 0.0263 ( 50.56%) 0.7111* C 3 s( 39.15%)p 1.55( 60.79%)d 0.00( 0.06%) 0.0000 0.6254 -0.0177 0.0001 0.0000 0.0000 -0.0255 0.0019 -0.7790 -0.0214 0.0000 0.0000 0.0006 -0.0021 0.0247 14. (1.89286) BD ( 2) C 2- C 3 ( 48.55%) 0.6968* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0253 0.0000 0.0000 0.0000 0.0000 0.0009 0.0252 0.0000 0.0000 0.0000 ( 51.45%) 0.7173* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0167 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.0207 0.0000 0.0000 0.0000 15. (1.97720) BD ( 1) C 2- H 17 ( 60.54%) 0.7781* C 2 s( 28.94%)p 2.45( 70.98%)d 0.00( 0.08%) 0.0000 0.5377 0.0162 -0.0007 0.0000 0.0000 -0.7163 0.0092 -0.4435 -0.0016 0.0000 0.0000 0.0210 -0.0191 -0.0013 ( 39.46%) 0.6282* H 17 s(100.00%) 1.0000 0.0021 16. (1.98197) BD ( 1) C 3- C 4 ( 50.15%) 0.7081* C 3 s( 35.09%)p 1.85( 64.85%)d 0.00( 0.06%) 0.0000 0.5923 -0.0067 0.0002 0.0000 0.0000 -0.6341 0.0047 0.4961 0.0186 0.0000 0.0000 -0.0184 -0.0145 0.0039 ( 49.85%) 0.7061* C 4 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.05%) 0.0000 0.5945 -0.0068 0.0005 0.0000 0.0000 0.5398 0.0192 -0.5952 0.0025 0.0000 0.0000 -0.0189 -0.0117 0.0069 17. (1.97635) BD ( 1) C 3- H 16 ( 61.19%) 0.7822* C 3 s( 25.77%)p 2.88( 74.14%)d 0.00( 0.09%) 0.0000 0.5072 0.0223 -0.0005 0.0000 0.0000 0.7718 -0.0136 0.3815 -0.0023 0.0000 0.0000 0.0187 -0.0225 -0.0033 ( 38.81%) 0.6230* H 16 s(100.00%) 1.0000 0.0022 18. (1.98475) BD ( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 39.28%)p 1.54( 60.66%)d 0.00( 0.06%) 0.0000 0.6266 -0.0156 0.0000 0.0000 0.0000 -0.7746 -0.0224 -0.0770 0.0108 0.0000 0.0000 0.0033 -0.0218 -0.0101 ( 50.00%) 0.7071* C 5 s( 39.28%)p 1.54( 60.66%)d 0.00( 0.06%) 0.0000 0.6266 -0.0156 0.0000 0.0000 0.0000 0.7746 0.0224 -0.0770 0.0108 0.0000 0.0000 -0.0033 -0.0218 -0.0101 19. (1.85539) BD ( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0157 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.0007 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0157 0.0000 0.0000 0.0000 0.0000 0.0200 -0.0007 0.0000 0.0000 0.0000 20. (1.97471) BD ( 1) C 4- H 15 ( 61.34%) 0.7832* C 4 s( 25.37%)p 2.94( 74.54%)d 0.00( 0.09%) 0.0000 0.5033 0.0203 -0.0007 0.0000 0.0000 0.3272 -0.0061 0.7989 -0.0112 0.0000 0.0000 0.0163 -0.0068 0.0238 ( 38.66%) 0.6218* H 15 s(100.00%) 1.0000 0.0012 21. (1.98197) BD ( 1) C 5- C 6 ( 49.85%) 0.7061* C 5 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.05%) 0.0000 0.5945 -0.0068 0.0005 0.0000 0.0000 -0.5398 -0.0192 -0.5952 0.0025 0.0000 0.0000 0.0189 -0.0117 0.0069 ( 50.15%) 0.7081* C 6 s( 35.09%)p 1.85( 64.85%)d 0.00( 0.06%) 0.0000 0.5923 -0.0067 0.0002 0.0000 0.0000 0.6341 -0.0047 0.4961 0.0186 0.0000 0.0000 0.0184 -0.0145 0.0039 22. (1.97471) BD ( 1) C 5- H 14 ( 61.34%) 0.7832* C 5 s( 25.37%)p 2.94( 74.54%)d 0.00( 0.09%) 0.0000 0.5033 0.0203 -0.0007 0.0000 0.0000 -0.3272 0.0061 0.7989 -0.0112 0.0000 0.0000 -0.0163 -0.0068 0.0238 ( 38.66%) 0.6218* H 14 s(100.00%) 1.0000 0.0012 23. (1.98583) BD ( 1) C 6- C 7 ( 50.56%) 0.7111* C 6 s( 39.15%)p 1.55( 60.79%)d 0.00( 0.06%) 0.0000 0.6254 -0.0177 0.0001 0.0000 0.0000 0.0255 -0.0019 -0.7790 -0.0214 0.0000 0.0000 -0.0006 -0.0021 0.0247 ( 49.44%) 0.7031* C 7 s( 38.56%)p 1.59( 61.37%)d 0.00( 0.07%) 0.0000 0.6207 -0.0159 0.0012 0.0000 0.0000 0.0192 0.0067 0.7827 0.0256 0.0000 0.0000 0.0008 -0.0021 0.0263 24. (1.89286) BD ( 2) C 6- C 7 ( 51.45%) 0.7173* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0167 0.0000 0.0000 0.0000 0.0000 0.0028 -0.0207 0.0000 0.0000 0.0000 ( 48.55%) 0.6968* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0253 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0252 0.0000 0.0000 0.0000 25. (1.97635) BD ( 1) C 6- H 13 ( 61.19%) 0.7822* C 6 s( 25.77%)p 2.88( 74.14%)d 0.00( 0.09%) 0.0000 0.5072 0.0223 -0.0005 0.0000 0.0000 -0.7718 0.0136 0.3815 -0.0023 0.0000 0.0000 -0.0187 -0.0225 -0.0033 ( 38.81%) 0.6230* H 13 s(100.00%) 1.0000 0.0022 26. (1.98704) BD ( 1) C 7- C 8 ( 49.54%) 0.7039* C 7 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5700 -0.0031 -0.0005 0.0000 0.0000 -0.6968 0.0012 -0.4344 -0.0195 0.0000 0.0000 0.0156 -0.0170 -0.0004 ( 50.46%) 0.7103* C 8 s( 28.80%)p 2.47( 71.14%)d 0.00( 0.06%) 0.0000 0.5366 -0.0116 0.0006 0.0000 0.0000 0.7126 0.0135 0.4510 -0.0022 0.0000 0.0000 0.0188 -0.0146 -0.0021 27. (1.97720) BD ( 1) C 7- H 12 ( 60.54%) 0.7781* C 7 s( 28.94%)p 2.45( 70.98%)d 0.00( 0.08%) 0.0000 0.5377 0.0162 -0.0007 0.0000 0.0000 0.7163 -0.0092 -0.4435 -0.0016 0.0000 0.0000 -0.0210 -0.0191 -0.0013 ( 39.46%) 0.6282* H 12 s(100.00%) 1.0000 0.0021 28. (1.99222) BD ( 1) C 8- H 9 ( 61.95%) 0.7871* C 8 s( 23.89%)p 3.18( 76.03%)d 0.00( 0.08%) 0.0000 0.4888 0.0017 -0.0005 0.0000 0.0000 0.1734 -0.0127 -0.8544 0.0041 0.0000 0.0000 -0.0106 -0.0015 0.0268 ( 38.05%) 0.6168* H 9 s(100.00%) 1.0000 -0.0001 29. (1.98137) BD ( 1) C 8- H 10 ( 62.19%) 0.7886* C 8 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) 0.0000 0.4863 0.0041 0.0000 0.7067 -0.0034 -0.4800 -0.0058 0.1805 -0.0110 -0.0214 0.0089 -0.0056 0.0088 -0.0124 ( 37.81%) 0.6149* H 10 s(100.00%) 1.0000 0.0013 30. (1.98137) BD ( 1) C 8- H 11 ( 62.19%) 0.7886* C 8 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) 0.0000 0.4863 0.0041 0.0000 -0.7067 0.0034 -0.4800 -0.0058 0.1805 -0.0110 0.0214 -0.0089 -0.0056 0.0088 -0.0124 ( 37.81%) 0.6149* H 11 s(100.00%) 1.0000 0.0013 ---------------- non-Lewis ---------------------------------------------------- 31. (0.00786) BD*( 1) C 1- C 2 ( 49.54%) 0.7039* C 1 s( 28.80%)p 2.47( 71.14%)d 0.00( 0.06%) 0.0000 -0.5366 0.0116 -0.0006 0.0000 0.0000 0.7126 0.0135 -0.4510 0.0022 0.0000 0.0000 0.0188 0.0146 0.0021 ( 50.46%) -0.7103* C 2 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 -0.5700 0.0031 0.0005 0.0000 0.0000 -0.6968 0.0012 0.4344 0.0195 0.0000 0.0000 0.0156 0.0170 0.0004 32. (0.00316) BD*( 1) C 1- H 18 ( 38.05%) 0.6168* C 1 s( 23.89%)p 3.18( 76.03%)d 0.00( 0.08%) 0.0000 -0.4888 -0.0017 0.0005 0.0000 0.0000 0.1734 -0.0127 0.8544 -0.0041 0.0000 0.0000 -0.0106 0.0015 -0.0268 ( 61.95%) -0.7871* H 18 s(100.00%) -1.0000 0.0001 33. (0.00910) BD*( 1) C 1- H 19 ( 37.81%) 0.6149* C 1 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) 0.0000 -0.4863 -0.0041 0.0000 0.7067 -0.0034 -0.4800 -0.0058 -0.1805 0.0110 0.0214 0.0089 -0.0056 -0.0088 0.0124 ( 62.19%) -0.7886* H 19 s(100.00%) -1.0000 -0.0013 34. (0.00910) BD*( 1) C 1- H 20 ( 37.81%) 0.6149* C 1 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) 0.0000 -0.4863 -0.0041 0.0000 -0.7067 0.0034 -0.4800 -0.0058 -0.1805 0.0110 -0.0214 -0.0089 -0.0056 -0.0088 0.0124 ( 62.19%) -0.7886* H 20 s(100.00%) -1.0000 -0.0013 35. (0.01581) BD*( 1) C 2- C 3 ( 50.56%) 0.7111* C 2 s( 38.56%)p 1.59( 61.37%)d 0.00( 0.07%) 0.0000 0.6207 -0.0159 0.0012 0.0000 0.0000 -0.0192 -0.0067 0.7827 0.0256 0.0000 0.0000 -0.0008 -0.0021 0.0263 ( 49.44%) -0.7031* C 3 s( 39.15%)p 1.55( 60.79%)d 0.00( 0.06%) 0.0000 0.6254 -0.0177 0.0001 0.0000 0.0000 -0.0255 0.0019 -0.7790 -0.0214 0.0000 0.0000 0.0006 -0.0021 0.0247 36. (0.10728) BD*( 2) C 2- C 3 ( 51.45%) 0.7173* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0253 0.0000 0.0000 0.0000 0.0000 0.0009 0.0252 0.0000 0.0000 0.0000 ( 48.55%) -0.6968* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0167 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.0207 0.0000 0.0000 0.0000 37. (0.02120) BD*( 1) C 2- H 17 ( 39.46%) 0.6282* C 2 s( 28.94%)p 2.45( 70.98%)d 0.00( 0.08%) 0.0000 -0.5377 -0.0162 0.0007 0.0000 0.0000 0.7163 -0.0092 0.4435 0.0016 0.0000 0.0000 -0.0210 0.0191 0.0013 ( 60.54%) -0.7781* H 17 s(100.00%) -1.0000 -0.0021 38. (0.02185) BD*( 1) C 3- C 4 ( 49.85%) 0.7061* C 3 s( 35.09%)p 1.85( 64.85%)d 0.00( 0.06%) 0.0000 -0.5923 0.0067 -0.0002 0.0000 0.0000 0.6341 -0.0047 -0.4961 -0.0186 0.0000 0.0000 0.0184 0.0145 -0.0039 ( 50.15%) -0.7081* C 4 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.05%) 0.0000 -0.5945 0.0068 -0.0005 0.0000 0.0000 -0.5398 -0.0192 0.5952 -0.0025 0.0000 0.0000 0.0189 0.0117 -0.0069 39. (0.01430) BD*( 1) C 3- H 16 ( 38.81%) 0.6230* C 3 s( 25.77%)p 2.88( 74.14%)d 0.00( 0.09%) 0.0000 -0.5072 -0.0223 0.0005 0.0000 0.0000 -0.7718 0.0136 -0.3815 0.0023 0.0000 0.0000 -0.0187 0.0225 0.0033 ( 61.19%) -0.7822* H 16 s(100.00%) -1.0000 -0.0022 40. (0.01755) BD*( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 39.28%)p 1.54( 60.66%)d 0.00( 0.06%) 0.0000 0.6266 -0.0156 0.0000 0.0000 0.0000 -0.7746 -0.0224 -0.0770 0.0108 0.0000 0.0000 0.0033 -0.0218 -0.0101 ( 50.00%) -0.7071* C 5 s( 39.28%)p 1.54( 60.66%)d 0.00( 0.06%) 0.0000 0.6266 -0.0156 0.0000 0.0000 0.0000 0.7746 0.0224 -0.0770 0.0108 0.0000 0.0000 -0.0033 -0.0218 -0.0101 41. (0.16744) BD*( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0157 0.0000 0.0000 0.0000 0.0000 0.0200 0.0007 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0157 0.0000 0.0000 0.0000 0.0000 -0.0200 0.0007 0.0000 0.0000 0.0000 42. (0.00921) BD*( 1) C 4- H 15 ( 38.66%) 0.6218* C 4 s( 25.37%)p 2.94( 74.54%)d 0.00( 0.09%) 0.0000 -0.5033 -0.0203 0.0007 0.0000 0.0000 -0.3272 0.0061 -0.7989 0.0112 0.0000 0.0000 -0.0163 0.0068 -0.0238 ( 61.34%) -0.7832* H 15 s(100.00%) -1.0000 -0.0012 43. (0.02185) BD*( 1) C 5- C 6 ( 50.15%) 0.7081* C 5 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.05%) 0.0000 0.5945 -0.0068 0.0005 0.0000 0.0000 -0.5398 -0.0192 -0.5952 0.0025 0.0000 0.0000 0.0189 -0.0117 0.0069 ( 49.85%) -0.7061* C 6 s( 35.09%)p 1.85( 64.85%)d 0.00( 0.06%) 0.0000 0.5923 -0.0067 0.0002 0.0000 0.0000 0.6341 -0.0047 0.4961 0.0186 0.0000 0.0000 0.0184 -0.0145 0.0039 44. (0.00921) BD*( 1) C 5- H 14 ( 38.66%) 0.6218* C 5 s( 25.37%)p 2.94( 74.54%)d 0.00( 0.09%) 0.0000 -0.5033 -0.0203 0.0007 0.0000 0.0000 0.3272 -0.0061 -0.7989 0.0112 0.0000 0.0000 0.0163 0.0068 -0.0238 ( 61.34%) -0.7832* H 14 s(100.00%) -1.0000 -0.0012 45. (0.01581) BD*( 1) C 6- C 7 ( 49.44%) 0.7031* C 6 s( 39.15%)p 1.55( 60.79%)d 0.00( 0.06%) 0.0000 -0.6254 0.0177 -0.0001 0.0000 0.0000 -0.0255 0.0019 0.7790 0.0214 0.0000 0.0000 0.0006 0.0021 -0.0247 ( 50.56%) -0.7111* C 7 s( 38.56%)p 1.59( 61.37%)d 0.00( 0.07%) 0.0000 -0.6207 0.0159 -0.0012 0.0000 0.0000 -0.0192 -0.0067 -0.7827 -0.0256 0.0000 0.0000 -0.0008 0.0021 -0.0263 46. (0.10728) BD*( 2) C 6- C 7 ( 48.55%) 0.6968* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0167 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0207 0.0000 0.0000 0.0000 ( 51.45%) -0.7173* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0253 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0252 0.0000 0.0000 0.0000 47. (0.01430) BD*( 1) C 6- H 13 ( 38.81%) 0.6230* C 6 s( 25.77%)p 2.88( 74.14%)d 0.00( 0.09%) 0.0000 -0.5072 -0.0223 0.0005 0.0000 0.0000 0.7718 -0.0136 -0.3815 0.0023 0.0000 0.0000 0.0187 0.0225 0.0033 ( 61.19%) -0.7822* H 13 s(100.00%) -1.0000 -0.0022 48. (0.00786) BD*( 1) C 7- C 8 ( 50.46%) 0.7103* C 7 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5700 -0.0031 -0.0005 0.0000 0.0000 -0.6968 0.0012 -0.4344 -0.0195 0.0000 0.0000 0.0156 -0.0170 -0.0004 ( 49.54%) -0.7039* C 8 s( 28.80%)p 2.47( 71.14%)d 0.00( 0.06%) 0.0000 0.5366 -0.0116 0.0006 0.0000 0.0000 0.7126 0.0135 0.4510 -0.0022 0.0000 0.0000 0.0188 -0.0146 -0.0021 49. (0.02120) BD*( 1) C 7- H 12 ( 39.46%) 0.6282* C 7 s( 28.94%)p 2.45( 70.98%)d 0.00( 0.08%) 0.0000 -0.5377 -0.0162 0.0007 0.0000 0.0000 -0.7163 0.0092 0.4435 0.0016 0.0000 0.0000 0.0210 0.0191 0.0013 ( 60.54%) -0.7781* H 12 s(100.00%) -1.0000 -0.0021 50. (0.00316) BD*( 1) C 8- H 9 ( 38.05%) 0.6168* C 8 s( 23.89%)p 3.18( 76.03%)d 0.00( 0.08%) 0.0000 -0.4888 -0.0017 0.0005 0.0000 0.0000 -0.1734 0.0127 0.8544 -0.0041 0.0000 0.0000 0.0106 0.0015 -0.0268 ( 61.95%) -0.7871* H 9 s(100.00%) -1.0000 0.0001 51. (0.00910) BD*( 1) C 8- H 10 ( 37.81%) 0.6149* C 8 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) 0.0000 -0.4863 -0.0041 0.0000 -0.7067 0.0034 0.4800 0.0058 -0.1805 0.0110 0.0214 -0.0089 0.0056 -0.0088 0.0124 ( 62.19%) -0.7886* H 10 s(100.00%) -1.0000 -0.0013 52. (0.00910) BD*( 1) C 8- H 11 ( 37.81%) 0.6149* C 8 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) 0.0000 -0.4863 -0.0041 0.0000 0.7067 -0.0034 0.4800 0.0058 -0.1805 0.0110 -0.0214 0.0089 0.0056 -0.0088 0.0124 ( 62.19%) -0.7886* H 11 s(100.00%) -1.0000 -0.0013 53. (0.00294) RY ( 1) C 1 s( 0.30%)p99.99( 94.51%)d17.31( 5.19%) 0.0000 -0.0065 0.0520 0.0159 0.0000 0.0000 -0.0067 -0.4401 -0.0181 -0.8666 0.0000 0.0000 0.0888 -0.0620 -0.2005 54. (0.00066) RY ( 2) C 1 s( 0.00%)p 1.00( 32.36%)d 2.09( 67.64%) 0.0000 0.0000 0.0000 0.0000 -0.0208 -0.5685 0.0000 0.0000 0.0000 0.0000 0.7418 -0.3552 0.0000 0.0000 0.0000 55. (0.00023) RY ( 3) C 1 s( 18.13%)p 4.26( 77.28%)d 0.25( 4.60%) 0.0000 -0.0065 0.4238 -0.0403 0.0000 0.0000 -0.0214 0.8131 0.0061 -0.3334 0.0000 0.0000 0.0347 -0.0566 -0.2039 56. (0.00003) RY ( 4) C 1 s( 68.85%)p 0.07( 4.75%)d 0.38( 26.40%) 57. (0.00001) RY ( 5) C 1 s( 0.00%)p 1.00( 66.39%)d 0.51( 33.61%) 58. (0.00001) RY ( 6) C 1 s( 41.07%)p 0.37( 15.19%)d 1.07( 43.74%) 59. (0.00000) RY ( 7) C 1 s( 31.08%)p 0.18( 5.63%)d 2.04( 63.29%) 60. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 1.36%)d72.72( 98.64%) 61. (0.00000) RY ( 9) C 1 s( 39.43%)p 0.07( 2.64%)d 1.47( 57.93%) 62. (0.00000) RY (10) C 1 s( 1.15%)p 0.18( 0.20%)d85.90( 98.65%) 63. (0.00345) RY ( 1) C 2 s( 1.61%)p55.37( 88.99%)d 5.85( 9.40%) 0.0000 -0.0007 0.1246 0.0234 0.0000 0.0000 0.0182 0.9293 0.0094 0.1611 0.0000 0.0000 0.2871 -0.0581 -0.0908 64. (0.00213) RY ( 2) C 2 s( 0.00%)p 1.00( 92.77%)d 0.08( 7.23%) 0.0000 0.0000 0.0000 0.0000 0.0283 0.9627 0.0000 0.0000 0.0000 0.0000 0.2160 -0.1602 0.0000 0.0000 0.0000 65. (0.00150) RY ( 3) C 2 s( 4.80%)p19.27( 92.50%)d 0.56( 2.70%) 0.0000 0.0032 0.2187 -0.0129 0.0000 0.0000 -0.0073 0.1396 0.0293 -0.9511 0.0000 0.0000 0.0456 0.0557 0.1479 66. (0.00035) RY ( 4) C 2 s( 51.16%)p 0.08( 4.25%)d 0.87( 44.59%) 0.0000 0.0043 0.7151 0.0148 0.0000 0.0000 0.0111 -0.2017 0.0276 0.0296 0.0000 0.0000 0.0748 -0.3096 -0.5869 67. (0.00014) RY ( 5) C 2 s( 0.00%)p 1.00( 6.31%)d14.86( 93.69%) 0.0000 0.0000 0.0000 0.0000 -0.0140 0.2507 0.0000 0.0000 0.0000 0.0000 -0.5017 0.8278 0.0000 0.0000 0.0000 68. (0.00009) RY ( 6) C 2 s( 51.86%)p 0.06( 2.88%)d 0.87( 45.26%) 69. (0.00002) RY ( 7) C 2 s( 26.53%)p 0.29( 7.61%)d 2.48( 65.86%) 70. (0.00000) RY ( 8) C 2 s( 12.53%)p 0.05( 0.63%)d 6.93( 86.83%) 71. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 0.99%)d99.99( 99.01%) 72. (0.00000) RY (10) C 2 s( 51.53%)p 0.06( 3.33%)d 0.88( 45.14%) 73. (0.00613) RY ( 1) C 3 s( 1.89%)p49.64( 93.90%)d 2.23( 4.21%) 0.0000 -0.0029 0.1360 0.0201 0.0000 0.0000 -0.0247 -0.9262 -0.0018 -0.2839 0.0000 0.0000 0.1703 -0.0641 -0.0948 74. (0.00232) RY ( 2) C 3 s( 0.38%)p99.99( 96.32%)d 8.78( 3.30%) 0.0000 0.0029 0.0606 0.0088 0.0000 0.0000 0.0042 -0.2636 -0.0234 0.9451 0.0000 0.0000 0.1559 0.0555 0.0750 75. (0.00079) RY ( 3) C 3 s( 0.00%)p 1.00( 31.57%)d 2.17( 68.43%) 0.0000 0.0000 0.0000 0.0000 0.0229 0.5614 0.0000 0.0000 0.0000 0.0000 -0.4267 0.7087 0.0000 0.0000 0.0000 76. (0.00020) RY ( 4) C 3 s( 47.78%)p 0.04( 1.95%)d 1.05( 50.27%) 0.0000 0.0056 0.6893 0.0509 0.0000 0.0000 -0.0104 0.0980 -0.0306 0.0940 0.0000 0.0000 -0.2987 -0.3036 -0.5669 77. (0.00012) RY ( 5) C 3 s( 50.50%)p 0.06( 3.13%)d 0.92( 46.37%) 0.0000 0.0008 0.7040 -0.0968 0.0000 0.0000 -0.0187 0.1270 0.0047 -0.1216 0.0000 0.0000 0.3322 0.2890 0.5194 78. (0.00006) RY ( 6) C 3 s( 0.00%)p 1.00( 68.32%)d 0.46( 31.68%) 79. (0.00005) RY ( 7) C 3 s( 92.52%)p 0.00( 0.07%)d 0.08( 7.40%) 80. (0.00001) RY ( 8) C 3 s( 5.35%)p 0.89( 4.75%)d16.80( 89.90%) 81. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 82. (0.00000) RY (10) C 3 s( 1.57%)p 0.06( 0.09%)d62.63( 98.34%) 83. (0.00631) RY ( 1) C 4 s( 1.25%)p76.33( 95.48%)d 2.61( 3.27%) 0.0000 0.0008 0.1104 0.0182 0.0000 0.0000 -0.0025 -0.4027 -0.0234 -0.8900 0.0000 0.0000 0.1305 0.0550 0.1125 84. (0.00215) RY ( 2) C 4 s( 1.40%)p69.57( 97.57%)d 0.73( 1.03%) 0.0000 0.0068 0.1182 0.0002 0.0000 0.0000 -0.0278 0.9079 0.0047 -0.3880 0.0000 0.0000 0.0934 -0.0118 -0.0381 85. (0.00088) RY ( 3) C 4 s( 0.00%)p 1.00( 44.36%)d 1.25( 55.64%) 0.0000 0.0000 0.0000 0.0000 0.0226 0.6656 0.0000 0.0000 0.0000 0.0000 0.6236 -0.4094 0.0000 0.0000 0.0000 86. (0.00027) RY ( 4) C 4 s( 4.93%)p 0.11( 0.54%)d19.16( 94.53%) 0.0000 0.0018 0.2218 -0.0122 0.0000 0.0000 -0.0234 0.0619 0.0053 -0.0318 0.0000 0.0000 -0.7749 0.2682 0.5224 87. (0.00026) RY ( 5) C 4 s( 0.00%)p 1.00( 51.21%)d 0.95( 48.79%) 0.0000 0.0000 0.0000 0.0000 -0.0025 0.7156 0.0000 0.0000 0.0000 0.0000 -0.6892 0.1137 0.0000 0.0000 0.0000 88. (0.00013) RY ( 6) C 4 s( 90.17%)p 0.03( 2.38%)d 0.08( 7.45%) 0.0000 0.0019 0.9393 0.1390 0.0000 0.0000 -0.0046 -0.0846 -0.0170 0.1279 0.0000 0.0000 0.0516 -0.1253 -0.2369 89. (0.00005) RY ( 7) C 4 s( 85.51%)p 0.01( 0.51%)d 0.16( 13.98%) 90. (0.00000) RY ( 8) C 4 s( 16.11%)p 0.22( 3.49%)d 4.99( 80.39%) 91. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 4.47%)d21.37( 95.53%) 92. (0.00000) RY (10) C 4 s( 0.62%)p 0.37( 0.23%)d99.99( 99.15%) 93. (0.00631) RY ( 1) C 5 s( 1.25%)p76.33( 95.48%)d 2.61( 3.27%) 0.0000 0.0008 0.1104 0.0182 0.0000 0.0000 0.0025 0.4027 -0.0234 -0.8900 0.0000 0.0000 -0.1305 0.0550 0.1125 94. (0.00215) RY ( 2) C 5 s( 1.40%)p69.57( 97.57%)d 0.73( 1.03%) 0.0000 0.0068 0.1182 0.0002 0.0000 0.0000 0.0278 -0.9079 0.0047 -0.3880 0.0000 0.0000 -0.0934 -0.0118 -0.0381 95. (0.00088) RY ( 3) C 5 s( 0.00%)p 1.00( 44.36%)d 1.25( 55.64%) 0.0000 0.0000 0.0000 0.0000 0.0226 0.6656 0.0000 0.0000 0.0000 0.0000 -0.6236 -0.4094 0.0000 0.0000 0.0000 96. (0.00027) RY ( 4) C 5 s( 4.93%)p 0.11( 0.54%)d19.16( 94.53%) 0.0000 0.0018 0.2218 -0.0122 0.0000 0.0000 0.0234 -0.0619 0.0053 -0.0318 0.0000 0.0000 0.7749 0.2682 0.5224 97. (0.00026) RY ( 5) C 5 s( 0.00%)p 1.00( 51.21%)d 0.95( 48.79%) 0.0000 0.0000 0.0000 0.0000 -0.0025 0.7156 0.0000 0.0000 0.0000 0.0000 0.6892 0.1137 0.0000 0.0000 0.0000 98. (0.00013) RY ( 6) C 5 s( 90.17%)p 0.03( 2.38%)d 0.08( 7.45%) 0.0000 0.0019 0.9393 0.1390 0.0000 0.0000 0.0046 0.0846 -0.0170 0.1279 0.0000 0.0000 -0.0516 -0.1253 -0.2369 99. (0.00005) RY ( 7) C 5 s( 85.51%)p 0.01( 0.51%)d 0.16( 13.98%) 100. (0.00000) RY ( 8) C 5 s( 16.11%)p 0.22( 3.49%)d 4.99( 80.39%) 101. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 4.47%)d21.37( 95.53%) 102. (0.00000) RY (10) C 5 s( 0.62%)p 0.37( 0.23%)d99.99( 99.15%) 103. (0.00613) RY ( 1) C 6 s( 1.89%)p49.64( 93.90%)d 2.23( 4.21%) 0.0000 -0.0029 0.1360 0.0201 0.0000 0.0000 0.0247 0.9262 -0.0018 -0.2839 0.0000 0.0000 -0.1703 -0.0641 -0.0948 104. (0.00232) RY ( 2) C 6 s( 0.38%)p99.99( 96.32%)d 8.78( 3.30%) 0.0000 0.0029 0.0606 0.0088 0.0000 0.0000 -0.0042 0.2636 -0.0234 0.9451 0.0000 0.0000 -0.1559 0.0555 0.0750 105. (0.00079) RY ( 3) C 6 s( 0.00%)p 1.00( 31.57%)d 2.17( 68.43%) 0.0000 0.0000 0.0000 0.0000 0.0229 0.5614 0.0000 0.0000 0.0000 0.0000 0.4267 0.7087 0.0000 0.0000 0.0000 106. (0.00020) RY ( 4) C 6 s( 47.78%)p 0.04( 1.95%)d 1.05( 50.27%) 0.0000 0.0056 0.6893 0.0509 0.0000 0.0000 0.0104 -0.0980 -0.0306 0.0940 0.0000 0.0000 0.2987 -0.3036 -0.5669 107. (0.00012) RY ( 5) C 6 s( 50.50%)p 0.06( 3.13%)d 0.92( 46.37%) 0.0000 0.0008 0.7040 -0.0968 0.0000 0.0000 0.0187 -0.1270 0.0047 -0.1216 0.0000 0.0000 -0.3322 0.2890 0.5194 108. (0.00006) RY ( 6) C 6 s( 0.00%)p 1.00( 68.32%)d 0.46( 31.68%) 109. (0.00005) RY ( 7) C 6 s( 92.52%)p 0.00( 0.07%)d 0.08( 7.40%) 110. (0.00001) RY ( 8) C 6 s( 5.35%)p 0.89( 4.75%)d16.80( 89.90%) 111. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 112. (0.00000) RY (10) C 6 s( 1.57%)p 0.06( 0.09%)d62.63( 98.34%) 113. (0.00345) RY ( 1) C 7 s( 1.61%)p55.37( 88.99%)d 5.85( 9.40%) 0.0000 -0.0007 0.1246 0.0234 0.0000 0.0000 -0.0182 -0.9293 0.0094 0.1611 0.0000 0.0000 -0.2871 -0.0581 -0.0908 114. (0.00213) RY ( 2) C 7 s( 0.00%)p 1.00( 92.77%)d 0.08( 7.23%) 0.0000 0.0000 0.0000 0.0000 0.0283 0.9627 0.0000 0.0000 0.0000 0.0000 -0.2160 -0.1602 0.0000 0.0000 0.0000 115. (0.00150) RY ( 3) C 7 s( 4.80%)p19.27( 92.50%)d 0.56( 2.70%) 0.0000 0.0032 0.2187 -0.0129 0.0000 0.0000 0.0073 -0.1396 0.0293 -0.9511 0.0000 0.0000 -0.0456 0.0557 0.1479 116. (0.00035) RY ( 4) C 7 s( 51.16%)p 0.08( 4.25%)d 0.87( 44.59%) 0.0000 0.0043 0.7151 0.0148 0.0000 0.0000 -0.0111 0.2017 0.0276 0.0296 0.0000 0.0000 -0.0748 -0.3096 -0.5869 117. (0.00014) RY ( 5) C 7 s( 0.00%)p 1.00( 6.31%)d14.86( 93.69%) 0.0000 0.0000 0.0000 0.0000 -0.0140 0.2507 0.0000 0.0000 0.0000 0.0000 0.5017 0.8278 0.0000 0.0000 0.0000 118. (0.00009) RY ( 6) C 7 s( 51.86%)p 0.06( 2.88%)d 0.87( 45.26%) 119. (0.00002) RY ( 7) C 7 s( 26.53%)p 0.29( 7.61%)d 2.48( 65.86%) 120. (0.00000) RY ( 8) C 7 s( 12.53%)p 0.05( 0.63%)d 6.93( 86.83%) 121. (0.00000) RY ( 9) C 7 s( 0.00%)p 1.00( 0.99%)d99.99( 99.01%) 122. (0.00000) RY (10) C 7 s( 51.53%)p 0.06( 3.33%)d 0.88( 45.14%) 123. (0.00294) RY ( 1) C 8 s( 0.30%)p99.99( 94.51%)d17.31( 5.19%) 0.0000 -0.0065 0.0520 0.0159 0.0000 0.0000 0.0067 0.4401 -0.0181 -0.8666 0.0000 0.0000 -0.0888 -0.0620 -0.2005 124. (0.00066) RY ( 2) C 8 s( 0.00%)p 1.00( 32.36%)d 2.09( 67.64%) 0.0000 0.0000 0.0000 0.0000 0.0208 0.5685 0.0000 0.0000 0.0000 0.0000 0.7418 0.3552 0.0000 0.0000 0.0000 125. (0.00023) RY ( 3) C 8 s( 18.13%)p 4.26( 77.28%)d 0.25( 4.60%) 0.0000 -0.0065 0.4238 -0.0403 0.0000 0.0000 0.0214 -0.8131 0.0061 -0.3334 0.0000 0.0000 -0.0347 -0.0566 -0.2039 126. (0.00003) RY ( 4) C 8 s( 68.85%)p 0.07( 4.75%)d 0.38( 26.40%) 127. (0.00001) RY ( 5) C 8 s( 0.00%)p 1.00( 66.39%)d 0.51( 33.61%) 128. (0.00001) RY ( 6) C 8 s( 41.07%)p 0.37( 15.19%)d 1.07( 43.74%) 129. (0.00000) RY ( 7) C 8 s( 31.08%)p 0.18( 5.63%)d 2.04( 63.29%) 130. (0.00000) RY ( 8) C 8 s( 0.00%)p 1.00( 1.36%)d72.72( 98.64%) 131. (0.00000) RY ( 9) C 8 s( 39.43%)p 0.07( 2.64%)d 1.47( 57.93%) 132. (0.00000) RY (10) C 8 s( 1.15%)p 0.18( 0.20%)d85.90( 98.65%) 133. (0.00067) RY ( 1) H 9 s(100.00%) 0.0001 1.0000 134. (0.00091) RY ( 1) H 10 s(100.00%) -0.0013 1.0000 135. (0.00091) RY ( 1) H 11 s(100.00%) -0.0013 1.0000 136. (0.00110) RY ( 1) H 12 s(100.00%) -0.0021 1.0000 137. (0.00144) RY ( 1) H 13 s(100.00%) -0.0022 1.0000 138. (0.00132) RY ( 1) H 14 s(100.00%) -0.0012 1.0000 139. (0.00132) RY ( 1) H 15 s(100.00%) -0.0012 1.0000 140. (0.00144) RY ( 1) H 16 s(100.00%) -0.0022 1.0000 141. (0.00110) RY ( 1) H 17 s(100.00%) -0.0021 1.0000 142. (0.00067) RY ( 1) H 18 s(100.00%) 0.0001 1.0000 143. (0.00091) RY ( 1) H 19 s(100.00%) -0.0013 1.0000 144. (0.00091) RY ( 1) H 20 s(100.00%) -0.0013 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 =============================================================================== 13. BD ( 1) C 2- C 3 0.8 270.0 -- -- -- 178.3 270.0 2.5 14. BD ( 2) C 2- C 3 0.8 270.0 89.1 180.1 89.1 90.8 0.0 89.2 16. BD ( 1) C 3- C 4 47.5 270.0 50.8 270.0 3.3 136.2 90.0 3.7 18. BD ( 1) C 4- C 5 90.0 270.0 93.7 270.0 3.7 93.7 90.0 3.7 19. BD ( 2) C 4- C 5 90.0 270.0 89.9 180.8 89.2 89.9 0.8 89.2 21. BD ( 1) C 5- C 6 132.5 270.0 136.2 270.0 3.7 50.8 90.0 3.3 23. BD ( 1) C 6- C 7 179.2 270.0 178.3 90.0 2.5 -- -- -- 24. BD ( 2) C 6- C 7 179.2 270.0 90.8 180.0 89.2 89.1 179.9 89.1 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 9. BD ( 1) C 1- C 2 35. BD*( 1) C 2- C 3 1.30 1.20 0.035 9. BD ( 1) C 1- C 2 38. BD*( 1) C 3- C 4 3.78 1.05 0.056 9. BD ( 1) C 1- C 2 73. RY ( 1) C 3 2.26 1.69 0.055 10. BD ( 1) C 1- H 18 35. BD*( 1) C 2- C 3 3.03 1.14 0.053 11. BD ( 1) C 1- H 19 36. BD*( 2) C 2- C 3 3.09 0.53 0.036 11. BD ( 1) C 1- H 19 37. BD*( 1) C 2- H 17 1.05 0.99 0.029 11. BD ( 1) C 1- H 19 64. RY ( 2) C 2 0.87 1.17 0.029 12. BD ( 1) C 1- H 20 36. BD*( 2) C 2- C 3 3.09 0.53 0.036 12. BD ( 1) C 1- H 20 37. BD*( 1) C 2- H 17 1.05 0.99 0.029 12. BD ( 1) C 1- H 20 64. RY ( 2) C 2 0.87 1.17 0.029 13. BD ( 1) C 2- C 3 31. BD*( 1) C 1- C 2 0.99 1.03 0.029 13. BD ( 1) C 2- C 3 32. BD*( 1) C 1- H 18 0.51 1.06 0.021 13. BD ( 1) C 2- C 3 37. BD*( 1) C 2- H 17 1.40 1.13 0.035 13. BD ( 1) C 2- C 3 38. BD*( 1) C 3- C 4 2.19 1.12 0.044 13. BD ( 1) C 2- C 3 39. BD*( 1) C 3- H 16 1.22 1.07 0.032 13. BD ( 1) C 2- C 3 53. RY ( 1) C 1 1.34 1.38 0.038 13. BD ( 1) C 2- C 3 83. RY ( 1) C 4 1.63 1.76 0.048 13. BD ( 1) C 2- C 3 84. RY ( 2) C 4 0.67 1.45 0.028 14. BD ( 2) C 2- C 3 33. BD*( 1) C 1- H 19 2.12 0.70 0.034 14. BD ( 2) C 2- C 3 34. BD*( 1) C 1- H 20 2.12 0.70 0.034 14. BD ( 2) C 2- C 3 41. BD*( 2) C 4- C 5 15.39 0.31 0.062 14. BD ( 2) C 2- C 3 54. RY ( 2) C 1 0.60 1.82 0.030 14. BD ( 2) C 2- C 3 85. RY ( 3) C 4 1.10 1.63 0.038 15. BD ( 1) C 2- H 17 33. BD*( 1) C 1- H 19 0.71 0.93 0.023 15. BD ( 1) C 2- H 17 34. BD*( 1) C 1- H 20 0.71 0.93 0.023 15. BD ( 1) C 2- H 17 35. BD*( 1) C 2- C 3 0.79 1.15 0.027 15. BD ( 1) C 2- H 17 39. BD*( 1) C 3- H 16 3.69 0.95 0.053 15. BD ( 1) C 2- H 17 49. BD*( 1) C 7- H 12 2.75 1.00 0.047 15. BD ( 1) C 2- H 17 53. RY ( 1) C 1 0.62 1.26 0.025 15. BD ( 1) C 2- H 17 73. RY ( 1) C 3 1.00 1.64 0.036 15. BD ( 1) C 2- H 17 74. RY ( 2) C 3 0.55 1.36 0.024 15. BD ( 1) C 2- H 17 136. RY ( 1) H 12 0.74 1.33 0.028 16. BD ( 1) C 3- C 4 31. BD*( 1) C 1- C 2 2.26 0.98 0.042 16. BD ( 1) C 3- C 4 35. BD*( 1) C 2- C 3 2.21 1.23 0.047 16. BD ( 1) C 3- C 4 40. BD*( 1) C 4- C 5 1.92 1.21 0.043 16. BD ( 1) C 3- C 4 44. BD*( 1) C 5- H 14 1.05 1.03 0.029 16. BD ( 1) C 3- C 4 63. RY ( 1) C 2 1.75 1.73 0.049 16. BD ( 1) C 3- C 4 93. RY ( 1) C 5 1.16 1.71 0.040 16. BD ( 1) C 3- C 4 94. RY ( 2) C 5 1.13 1.41 0.036 16. BD ( 1) C 3- C 4 139. RY ( 1) H 15 0.53 1.19 0.022 17. BD ( 1) C 3- H 16 31. BD*( 1) C 1- C 2 0.58 0.89 0.020 17. BD ( 1) C 3- H 16 35. BD*( 1) C 2- C 3 0.63 1.14 0.024 17. BD ( 1) C 3- H 16 37. BD*( 1) C 2- H 17 4.73 0.99 0.061 17. BD ( 1) C 3- H 16 40. BD*( 1) C 4- C 5 4.35 1.12 0.062 17. BD ( 1) C 3- H 16 63. RY ( 1) C 2 0.91 1.63 0.034 17. BD ( 1) C 3- H 16 83. RY ( 1) C 4 1.08 1.62 0.037 18. BD ( 1) C 4- C 5 38. BD*( 1) C 3- C 4 2.17 1.12 0.044 18. BD ( 1) C 4- C 5 39. BD*( 1) C 3- H 16 0.55 1.06 0.022 18. BD ( 1) C 4- C 5 42. BD*( 1) C 4- H 15 0.99 1.07 0.029 18. BD ( 1) C 4- C 5 43. BD*( 1) C 5- C 6 2.17 1.12 0.044 18. BD ( 1) C 4- C 5 44. BD*( 1) C 5- H 14 0.99 1.07 0.029 18. BD ( 1) C 4- C 5 47. BD*( 1) C 6- H 13 0.55 1.06 0.022 18. BD ( 1) C 4- C 5 73. RY ( 1) C 3 0.98 1.76 0.037 18. BD ( 1) C 4- C 5 74. RY ( 2) C 3 1.07 1.48 0.036 18. BD ( 1) C 4- C 5 103. RY ( 1) C 6 0.98 1.76 0.037 18. BD ( 1) C 4- C 5 104. RY ( 2) C 6 1.07 1.48 0.036 18. BD ( 1) C 4- C 5 138. RY ( 1) H 14 0.72 1.23 0.027 18. BD ( 1) C 4- C 5 139. RY ( 1) H 15 0.72 1.23 0.027 19. BD ( 2) C 4- C 5 36. BD*( 2) C 2- C 3 13.78 0.31 0.058 19. BD ( 2) C 4- C 5 46. BD*( 2) C 6- C 7 13.78 0.31 0.058 19. BD ( 2) C 4- C 5 75. RY ( 3) C 3 0.87 1.79 0.035 19. BD ( 2) C 4- C 5 105. RY ( 3) C 6 0.87 1.79 0.035 20. BD ( 1) C 4- H 15 35. BD*( 1) C 2- C 3 4.47 1.13 0.064 20. BD ( 1) C 4- H 15 40. BD*( 1) C 4- C 5 0.75 1.11 0.026 20. BD ( 1) C 4- H 15 43. BD*( 1) C 5- C 6 6.89 0.98 0.073 20. BD ( 1) C 4- H 15 44. BD*( 1) C 5- H 14 0.73 0.93 0.023 20. BD ( 1) C 4- H 15 73. RY ( 1) C 3 0.91 1.62 0.034 20. BD ( 1) C 4- H 15 93. RY ( 1) C 5 1.40 1.61 0.042 21. BD ( 1) C 5- C 6 40. BD*( 1) C 4- C 5 1.92 1.21 0.043 21. BD ( 1) C 5- C 6 42. BD*( 1) C 4- H 15 1.05 1.03 0.029 21. BD ( 1) C 5- C 6 45. BD*( 1) C 6- C 7 2.21 1.23 0.047 21. BD ( 1) C 5- C 6 48. BD*( 1) C 7- C 8 2.26 0.98 0.042 21. BD ( 1) C 5- C 6 83. RY ( 1) C 4 1.16 1.71 0.040 21. BD ( 1) C 5- C 6 84. RY ( 2) C 4 1.13 1.41 0.036 21. BD ( 1) C 5- C 6 113. RY ( 1) C 7 1.75 1.73 0.049 21. BD ( 1) C 5- C 6 138. RY ( 1) H 14 0.53 1.19 0.022 22. BD ( 1) C 5- H 14 38. BD*( 1) C 3- C 4 6.89 0.98 0.073 22. BD ( 1) C 5- H 14 40. BD*( 1) C 4- C 5 0.75 1.11 0.026 22. BD ( 1) C 5- H 14 42. BD*( 1) C 4- H 15 0.73 0.93 0.023 22. BD ( 1) C 5- H 14 45. BD*( 1) C 6- C 7 4.47 1.13 0.064 22. BD ( 1) C 5- H 14 83. RY ( 1) C 4 1.40 1.61 0.042 22. BD ( 1) C 5- H 14 103. RY ( 1) C 6 0.91 1.62 0.034 23. BD ( 1) C 6- C 7 43. BD*( 1) C 5- C 6 2.19 1.12 0.044 23. BD ( 1) C 6- C 7 47. BD*( 1) C 6- H 13 1.22 1.07 0.032 23. BD ( 1) C 6- C 7 48. BD*( 1) C 7- C 8 0.99 1.03 0.029 23. BD ( 1) C 6- C 7 49. BD*( 1) C 7- H 12 1.40 1.13 0.035 23. BD ( 1) C 6- C 7 50. BD*( 1) C 8- H 9 0.51 1.06 0.021 23. BD ( 1) C 6- C 7 93. RY ( 1) C 5 1.63 1.76 0.048 23. BD ( 1) C 6- C 7 94. RY ( 2) C 5 0.67 1.45 0.028 23. BD ( 1) C 6- C 7 123. RY ( 1) C 8 1.34 1.38 0.038 24. BD ( 2) C 6- C 7 41. BD*( 2) C 4- C 5 15.39 0.31 0.062 24. BD ( 2) C 6- C 7 51. BD*( 1) C 8- H 10 2.12 0.70 0.034 24. BD ( 2) C 6- C 7 52. BD*( 1) C 8- H 11 2.12 0.70 0.034 24. BD ( 2) C 6- C 7 95. RY ( 3) C 5 1.10 1.63 0.038 24. BD ( 2) C 6- C 7 124. RY ( 2) C 8 0.60 1.82 0.030 25. BD ( 1) C 6- H 13 40. BD*( 1) C 4- C 5 4.35 1.12 0.062 25. BD ( 1) C 6- H 13 45. BD*( 1) C 6- C 7 0.63 1.14 0.024 25. BD ( 1) C 6- H 13 48. BD*( 1) C 7- C 8 0.58 0.89 0.020 25. BD ( 1) C 6- H 13 49. BD*( 1) C 7- H 12 4.73 0.99 0.061 25. BD ( 1) C 6- H 13 93. RY ( 1) C 5 1.08 1.62 0.037 25. BD ( 1) C 6- H 13 113. RY ( 1) C 7 0.91 1.63 0.034 26. BD ( 1) C 7- C 8 43. BD*( 1) C 5- C 6 3.78 1.05 0.056 26. BD ( 1) C 7- C 8 45. BD*( 1) C 6- C 7 1.30 1.20 0.035 26. BD ( 1) C 7- C 8 103. RY ( 1) C 6 2.26 1.69 0.055 27. BD ( 1) C 7- H 12 37. BD*( 1) C 2- H 17 2.75 1.00 0.047 27. BD ( 1) C 7- H 12 45. BD*( 1) C 6- C 7 0.79 1.15 0.027 27. BD ( 1) C 7- H 12 47. BD*( 1) C 6- H 13 3.69 0.95 0.053 27. BD ( 1) C 7- H 12 51. BD*( 1) C 8- H 10 0.71 0.93 0.023 27. BD ( 1) C 7- H 12 52. BD*( 1) C 8- H 11 0.71 0.93 0.023 27. BD ( 1) C 7- H 12 103. RY ( 1) C 6 1.00 1.64 0.036 27. BD ( 1) C 7- H 12 104. RY ( 2) C 6 0.55 1.36 0.024 27. BD ( 1) C 7- H 12 123. RY ( 1) C 8 0.62 1.26 0.025 27. BD ( 1) C 7- H 12 141. RY ( 1) H 17 0.74 1.33 0.028 28. BD ( 1) C 8- H 9 45. BD*( 1) C 6- C 7 3.03 1.14 0.053 29. BD ( 1) C 8- H 10 46. BD*( 2) C 6- C 7 3.09 0.53 0.036 29. BD ( 1) C 8- H 10 49. BD*( 1) C 7- H 12 1.05 0.99 0.029 29. BD ( 1) C 8- H 10 114. RY ( 2) C 7 0.87 1.17 0.029 30. BD ( 1) C 8- H 11 46. BD*( 2) C 6- C 7 3.09 0.53 0.036 30. BD ( 1) C 8- H 11 49. BD*( 1) C 7- H 12 1.05 0.99 0.029 30. BD ( 1) C 8- H 11 114. RY ( 2) C 7 0.87 1.17 0.029 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H12) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18183 2. CR ( 1) C 2 2.00000 -10.18789 3. CR ( 1) C 3 2.00000 -10.18243 4. CR ( 1) C 4 2.00000 -10.18633 5. CR ( 1) C 5 2.00000 -10.18633 6. CR ( 1) C 6 2.00000 -10.18243 7. CR ( 1) C 7 2.00000 -10.18789 8. CR ( 1) C 8 1.99999 -10.18183 9. BD ( 1) C 1- C 2 1.98704 -0.52624 38(v),73(v),35(g) 10. BD ( 1) C 1- H 18 1.99222 -0.46619 35(v) 11. BD ( 1) C 1- H 19 1.98137 -0.46421 36(v),37(v),64(v) 12. BD ( 1) C 1- H 20 1.98137 -0.46421 36(v),37(v),64(v) 13. BD ( 1) C 2- C 3 1.98583 -0.60016 38(g),83(v),37(g),53(v) 39(g),31(g),84(v),32(v) 14. BD ( 2) C 2- C 3 1.89286 -0.25132 41(v),33(v),34(v),85(v) 54(v) 15. BD ( 1) C 2- H 17 1.97720 -0.47812 39(v),49(r),73(v),35(g) 136(r),33(v),34(v),53(v) 74(v) 16. BD ( 1) C 3- C 4 1.98197 -0.55363 31(v),35(g),40(g),63(v) 93(v),94(v),44(v),139(v) 17. BD ( 1) C 3- H 16 1.97635 -0.46029 37(v),40(v),83(v),63(v) 35(g),31(v) 18. BD ( 1) C 4- C 5 1.98475 -0.59425 38(g),43(g),74(v),104(v) 42(g),44(g),73(v),103(v) 138(v),139(v),39(v),47(v) 19. BD ( 2) C 4- C 5 1.85539 -0.24575 36(v),46(v),75(v),105(v) 20. BD ( 1) C 4- H 15 1.97471 -0.45620 43(v),35(v),93(v),73(v) 40(g),44(v) 21. BD ( 1) C 5- C 6 1.98197 -0.55363 48(v),45(g),40(g),113(v) 83(v),84(v),42(v),138(v) 22. BD ( 1) C 5- H 14 1.97471 -0.45620 38(v),45(v),83(v),103(v) 40(g),42(v) 23. BD ( 1) C 6- C 7 1.98583 -0.60016 43(g),93(v),49(g),123(v) 47(g),48(g),94(v),50(v) 24. BD ( 2) C 6- C 7 1.89286 -0.25132 41(v),51(v),52(v),95(v) 124(v) 25. BD ( 1) C 6- H 13 1.97635 -0.46029 49(v),40(v),93(v),113(v) 45(g),48(v) 26. BD ( 1) C 7- C 8 1.98704 -0.52624 43(v),103(v),45(g) 27. BD ( 1) C 7- H 12 1.97720 -0.47812 47(v),37(r),103(v),45(g) 141(r),51(v),52(v),123(v) 104(v) 28. BD ( 1) C 8- H 9 1.99222 -0.46619 45(v) 29. BD ( 1) C 8- H 10 1.98137 -0.46421 46(v),49(v),114(v) 30. BD ( 1) C 8- H 11 1.98137 -0.46421 46(v),49(v),114(v) ------ non-Lewis ---------------------------------- 31. BD*( 1) C 1- C 2 0.00786 0.42895 32. BD*( 1) C 1- H 18 0.00316 0.45860 33. BD*( 1) C 1- H 19 0.00910 0.45124 34. BD*( 1) C 1- H 20 0.00910 0.45124 35. BD*( 1) C 2- C 3 0.01581 0.67643 36. BD*( 2) C 2- C 3 0.10728 0.06396 37. BD*( 1) C 2- H 17 0.02120 0.52510 38. BD*( 1) C 3- C 4 0.02185 0.52293 39. BD*( 1) C 3- H 16 0.01430 0.46895 40. BD*( 1) C 4- C 5 0.01755 0.65678 41. BD*( 2) C 4- C 5 0.16744 0.06294 42. BD*( 1) C 4- H 15 0.00921 0.47634 43. BD*( 1) C 5- C 6 0.02185 0.52293 44. BD*( 1) C 5- H 14 0.00921 0.47634 45. BD*( 1) C 6- C 7 0.01581 0.67643 46. BD*( 2) C 6- C 7 0.10728 0.06396 47. BD*( 1) C 6- H 13 0.01430 0.46895 48. BD*( 1) C 7- C 8 0.00786 0.42895 49. BD*( 1) C 7- H 12 0.02120 0.52510 50. BD*( 1) C 8- H 9 0.00316 0.45860 51. BD*( 1) C 8- H 10 0.00910 0.45124 52. BD*( 1) C 8- H 11 0.00910 0.45124 53. RY ( 1) C 1 0.00294 0.77890 54. RY ( 2) C 1 0.00066 1.57247 55. RY ( 3) C 1 0.00023 0.75808 56. RY ( 4) C 1 0.00003 2.39967 57. RY ( 5) C 1 0.00001 1.06323 58. RY ( 6) C 1 0.00001 2.55743 59. RY ( 7) C 1 0.00000 1.75541 60. RY ( 8) C 1 0.00000 1.92895 61. RY ( 9) C 1 0.00000 2.65391 62. RY (10) C 1 0.00000 2.13844 63. RY ( 1) C 2 0.00345 1.17298 64. RY ( 2) C 2 0.00213 0.70838 65. RY ( 3) C 2 0.00150 0.76817 66. RY ( 4) C 2 0.00035 1.66688 67. RY ( 5) C 2 0.00014 1.86986 68. RY ( 6) C 2 0.00009 2.84574 69. RY ( 7) C 2 0.00002 1.89371 70. RY ( 8) C 2 0.00000 2.52885 71. RY ( 9) C 2 0.00000 1.80156 72. RY (10) C 2 0.00000 2.95493 73. RY ( 1) C 3 0.00613 1.16562 74. RY ( 2) C 3 0.00232 0.88163 75. RY ( 3) C 3 0.00079 1.54418 76. RY ( 4) C 3 0.00020 1.73501 77. RY ( 5) C 3 0.00012 1.80015 78. RY ( 6) C 3 0.00006 1.07071 79. RY ( 7) C 3 0.00005 3.82935 80. RY ( 8) C 3 0.00001 2.50841 81. RY ( 9) C 3 0.00000 1.78649 82. RY (10) C 3 0.00000 2.21258 83. RY ( 1) C 4 0.00631 1.15533 84. RY ( 2) C 4 0.00215 0.85422 85. RY ( 3) C 4 0.00088 1.37807 86. RY ( 4) C 4 0.00027 2.25019 87. RY ( 5) C 4 0.00026 1.28871 88. RY ( 6) C 4 0.00013 1.15852 89. RY ( 7) C 4 0.00005 3.99814 90. RY ( 8) C 4 0.00000 2.59129 91. RY ( 9) C 4 0.00000 1.73171 92. RY (10) C 4 0.00000 2.16190 93. RY ( 1) C 5 0.00631 1.15533 94. RY ( 2) C 5 0.00215 0.85422 95. RY ( 3) C 5 0.00088 1.37807 96. RY ( 4) C 5 0.00027 2.25019 97. RY ( 5) C 5 0.00026 1.28871 98. RY ( 6) C 5 0.00013 1.15852 99. RY ( 7) C 5 0.00005 3.99814 100. RY ( 8) C 5 0.00000 2.59129 101. RY ( 9) C 5 0.00000 1.73171 102. RY (10) C 5 0.00000 2.16190 103. RY ( 1) C 6 0.00613 1.16562 104. RY ( 2) C 6 0.00232 0.88163 105. RY ( 3) C 6 0.00079 1.54418 106. RY ( 4) C 6 0.00020 1.73501 107. RY ( 5) C 6 0.00012 1.80015 108. RY ( 6) C 6 0.00006 1.07071 109. RY ( 7) C 6 0.00005 3.82935 110. RY ( 8) C 6 0.00001 2.50841 111. RY ( 9) C 6 0.00000 1.78649 112. RY (10) C 6 0.00000 2.21258 113. RY ( 1) C 7 0.00345 1.17298 114. RY ( 2) C 7 0.00213 0.70838 115. RY ( 3) C 7 0.00150 0.76817 116. RY ( 4) C 7 0.00035 1.66688 117. RY ( 5) C 7 0.00014 1.86986 118. RY ( 6) C 7 0.00009 2.84574 119. RY ( 7) C 7 0.00002 1.89371 120. RY ( 8) C 7 0.00000 2.52885 121. RY ( 9) C 7 0.00000 1.80156 122. RY (10) C 7 0.00000 2.95493 123. RY ( 1) C 8 0.00294 0.77890 124. RY ( 2) C 8 0.00066 1.57247 125. RY ( 3) C 8 0.00023 0.75808 126. RY ( 4) C 8 0.00003 2.39967 127. RY ( 5) C 8 0.00001 1.06323 128. RY ( 6) C 8 0.00001 2.55743 129. RY ( 7) C 8 0.00000 1.75541 130. RY ( 8) C 8 0.00000 1.92895 131. RY ( 9) C 8 0.00000 2.65391 132. RY (10) C 8 0.00000 2.13844 133. RY ( 1) H 9 0.00067 0.65055 134. RY ( 1) H 10 0.00091 0.65678 135. RY ( 1) H 11 0.00091 0.65678 136. RY ( 1) H 12 0.00110 0.84703 137. RY ( 1) H 13 0.00144 0.63586 138. RY ( 1) H 14 0.00132 0.63561 139. RY ( 1) H 15 0.00132 0.63561 140. RY ( 1) H 16 0.00144 0.63586 141. RY ( 1) H 17 0.00110 0.84703 142. RY ( 1) H 18 0.00067 0.65055 143. RY ( 1) H 19 0.00091 0.65678 144. RY ( 1) H 20 0.00091 0.65678 ------------------------------- Total Lewis 59.30196 ( 98.8366%) Valence non-Lewis 0.62274 ( 1.0379%) Rydberg non-Lewis 0.07529 ( 0.1255%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3250104 words of 99925208 available 33 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 33 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.69804, f(w)=0.93270 converged after 64 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.69804 0.02706 0.93270 0.95331 0.95331 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 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3. C 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 0 0 1 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 8. C 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 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 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 1 1 1 2. C 0 0 0 3. C 0 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. C 0 0 0 8. C 0 0 0 9. H 0 0 0 10. H 0 0 0 11. H 0 0 0 12. H 0 0 0 13. H 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 67.35 2 4.23 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 3 4.23 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 4 3.59 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 5 3.59 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 6 0.90 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 3 7 0.90 C 1- C 2, ( C 1- H 20), ( C 2- C 3), C 3 8 0.90 ( C 6- C 7), C 7- C 8, ( C 8- H 10), C 6 9 0.90 ( C 6- C 7), C 7- C 8, ( C 8- H 11), C 6 10 0.62 C 4- C 5, ( C 4- H 15), ( C 5- C 6), C 6 11 0.62 ( C 3- C 4), C 4- C 5, ( C 5- H 14), C 3 12 0.55 ( C 2- H 17), ( C 7- H 12), H 12- H 17, C 7 13 0.55 ( C 2- H 17), ( C 7- H 12), H 12- H 17, C 2 14 0.53 C 2- C 3, ( C 2- H 17), ( C 3- H 16), H 17 15 0.53 C 6- C 7, ( C 6- H 13), ( C 7- H 12), H 12 16 0.53 C 1- C 2, ( C 1- H 19), ( C 2- C 3), H 19 17 0.53 C 1- C 2, ( C 1- H 20), ( C 2- C 3), H 20 18 0.53 ( C 6- C 7), C 7- C 8, ( C 8- H 10), H 10 19 0.53 ( C 6- C 7), C 7- C 8, ( C 8- H 11), H 11 20 0.51 C 3- C 4, ( C 3- H 16), ( C 4- C 5), C 5 21 0.51 ( C 4- C 5), C 5- C 6, ( C 6- H 13), C 4 22 0.49 ( C 2- C 3), C 3- C 4, ( C 4- H 15), C 2 23 0.49 C 5- C 6, ( C 5- H 14), ( C 6- C 7), C 7 24 0.47 ( C 3- C 4), C 4- C 5, ( C 5- H 14), H 14 25 0.47 C 4- C 5, ( C 4- H 15), ( C 5- C 6), H 15 26 0.44 C 2- C 3, ( C 2- H 17), ( C 3- H 16), H 16 27 0.44 C 6- C 7, ( C 6- H 13), ( C 7- H 12), H 13 28 0.41 ( C 2- C 3), ( C 3- H 16), C 3, H 16 29 0.41 ( C 6- C 7), ( C 6- H 13), C 6, H 13 30 0.41 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 31 0.41 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 32 0.31 ( C 3- C 4), ( C 4- C 5), C 3, C 4 33 0.31 ( C 4- C 5), ( C 5- C 6), C 5, C 6 34 0.29 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 35 0.29 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 36 0.25 C 1- C 2, ( C 1- H 18), ( C 2- C 3), C 3 37 0.25 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 38 0.20 ( C 1- C 2), ( C 2- C 3), C 2, C 3 39 0.20 ( C 6- C 7), ( C 7- C 8), C 6, C 7 40 0.12 ( C 2- C 3), ( C 2- H 17), C 2, H 17 41 0.12 ( C 6- C 7), ( C 7- H 12), C 7, H 12 42-51 0.06 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0041 1.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0220 0.0496 1.8949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9822 --- 1.8413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0398 --- 0.0536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.8949 0.0362 1.0669 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.8413 --- 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0536 --- 0.0846 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0669 0.0537 1.8491 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9823 --- 1.8274 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0846 --- 0.0218 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.8491 0.0537 1.0669 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.8274 --- 0.9823 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0218 --- 0.0846 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0669 0.0362 1.8949 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9823 --- 1.8413 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0846 --- 0.0536 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.8949 0.0496 1.0220 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.8413 --- 0.9822 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0536 --- 0.0398 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0220 0.0041 0.9975 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9822 --- 0.7591 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0398 --- 0.2385 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7591 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2385 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9857 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7454 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2404 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9857 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7454 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2404 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9780 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7718 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2062 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9810 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7616 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2195 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.9841 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7609 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2232 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9841 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7609 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2232 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.9810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2404 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 0.9975 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7591 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2385 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9780 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7718 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2062 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9810 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7616 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2195 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9841 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7609 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2232 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.9841 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7609 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2232 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.9810 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7616 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2195 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.9857 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7454 0.7454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2404 0.2404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0065 0.0000 0.0000 0.0000 0.0000 0.0110 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 0.0110 0.0000 13. H t 0.0000 0.0000 0.0000 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0047 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 0.0047 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 0.0086 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 0.0110 0.0000 0.0000 0.0000 0.0000 0.0065 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0110 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 0.0000 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 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.9857 0.9857 c 0.7454 0.7454 i 0.2404 0.2404 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0053 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0053 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9910 3.2320 0.7590 2. C 3.8949 3.5953 0.2996 3. C 3.9428 3.5852 0.3576 4. C 3.9002 3.5706 0.3296 5. C 3.9002 3.5706 0.3296 6. C 3.9428 3.5852 0.3576 7. C 3.8949 3.5953 0.2996 8. C 3.9910 3.2320 0.7590 9. H 0.9975 0.7591 0.2385 10. H 0.9857 0.7454 0.2404 11. H 0.9857 0.7454 0.2404 12. H 0.9890 0.7719 0.2172 13. H 0.9810 0.7616 0.2195 14. H 0.9841 0.7609 0.2232 15. H 0.9841 0.7609 0.2232 16. H 0.9810 0.7616 0.2195 17. H 0.9890 0.7719 0.2172 18. H 0.9975 0.7591 0.2385 19. H 0.9857 0.7454 0.2404 20. H 0.9857 0.7454 0.2404 $NRTSTR STR ! Wgt = 67.35% BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END $END Maximum scratch memory used by NBO was 3548293 words (27.07 MB) Maximum scratch memory used by G09NBO was 116436 words (0.89 MB) Read Unf file /scratch/webmo-13362/366887/Gau-15336.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C8H12 s-cis,E,Z,E-2,4,6-octatriene C2v NAtoms= 20 NBasis= 144 NBsUse= 144 ICharg= 0 Multip= 1 NE= 60 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 N= 20 0 0 0 0 Recovered energy= -312.008848161 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C8H12\BESSELMAN\14-Apr-2019\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 8H12 s-cis,E,Z,E-2,4,6-octatriene C2v\\0,1\C\C,1,1.510115199\C,2,1.346 803486,1,123.1078713\C,3,1.4582187,2,133.2403758,1,180.,0\C,4,1.364148 ,3,137.5164267,2,0.,0\C,5,1.4582187,4,137.5164267,3,0.,0\C,6,1.3468034 86,5,133.2403758,4,0.,0\C,7,1.510115199,6,123.1078713,5,180.,0\H,8,1.0 94189747,7,111.4244738,6,180.,0\H,8,1.097859645,7,111.6881543,6,-59.84 645724,0\H,8,1.097859645,7,111.6881543,6,59.84645724,0\H,7,1.082001626 ,8,116.0436839,9,0.,0\H,6,1.09270469,5,111.6751891,4,180.,0\H,5,1.0900 32543,4,111.9989581,3,180.,0\H,4,1.090032543,3,110.4846152,2,180.,0\H, 3,1.09270469,4,111.6751891,5,180.,0\H,2,1.082001626,1,116.0436839,3,18 0.,0\H,1,1.094189747,2,111.4244738,3,180.,0\H,1,1.097859645,2,111.6881 543,3,-59.84645724,0\H,1,1.097859645,2,111.6881543,3,59.84645724,0\\Ve rsion=EM64L-G09RevD.01\State=1-A1\HF=-312.0088482\RMSD=8.317e-09\Dipol e=-0.2094436,0.,-0.1326662\Quadrupole=1.6936763,-3.9452985,2.2516222,0 .,-0.5902289,0.\PG=C02V [SGV(C8H8),X(H4)]\\@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 14 11:19:36 2019.