Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610684/Gau-857.inp" -scrdir="/scratch/webmo-5066/610684/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 858. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------ C12H18 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 C 4 B9 3 A8 2 D7 0 C 10 B10 4 A9 3 D8 0 C 11 B11 10 A10 4 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 4 A13 3 D12 0 H 15 B15 10 A14 4 D13 0 H 15 B16 10 A15 4 D14 0 H 14 B17 15 A16 10 D15 0 H 14 B18 15 A17 10 D16 0 H 13 B19 14 A18 15 D17 0 H 13 B20 14 A19 15 D18 0 H 12 B21 13 A20 14 D19 0 H 12 B22 13 A21 14 D20 0 H 11 B23 10 A22 4 D21 0 H 3 B24 2 A23 1 D22 0 H 3 B25 2 A24 1 D23 0 H 2 B26 3 A25 4 D24 0 H 2 B27 3 A26 4 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.52703 B2 1.53509 B3 1.52591 B4 1.35061 B5 1.5291 B6 1.11629 B7 1.11574 B8 1.09938 B9 1.36186 B10 1.35061 B11 1.50928 B12 1.5291 B13 1.52703 B14 1.52591 B15 1.11324 B16 1.1158 B17 1.11682 B18 1.11707 B19 1.11672 B20 1.11645 B21 1.11574 B22 1.11629 B23 1.09938 B24 1.11324 B25 1.1158 B26 1.11707 B27 1.11682 B28 1.11645 B29 1.11672 A1 109.58211 A2 115.63553 A3 117.05327 A4 107.65202 A5 108.53096 A6 110.60961 A7 111.20052 A8 119.50049 A9 123.41739 A10 125.98083 A11 112.70557 A12 107.65202 A13 119.50049 A14 111.43104 A15 107.56766 A16 110.24793 A17 110.23299 A18 111.03404 A19 109.68932 A20 110.60961 A21 108.53096 A22 122.81865 A23 104.98938 A24 108.89146 A25 110.23299 A26 110.24793 A27 109.68932 A28 111.03404 D1 47.2938 D2 -14.29889 D3 -63.53194 D4 169.81559 D5 -72.67534 D6 162.94931 D7 167.58757 D8 177.98713 D9 -176.85952 D10 17.04594 D11 -48.50206 D12 0. D13 -47.81545 D14 70.4998 D15 73.08023 D16 -168.99261 D17 -175.50853 D18 -56.7627 D19 72.67534 D20 -169.81559 D21 3.13521 D22 170.52639 D23 -73.90892 D24 168.99261 D25 -73.08023 D26 56.7627 D27 175.50853 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 1.527034 3 6 0 1.446303 0.000000 2.041531 4 6 0 2.381021 1.010929 1.383700 5 6 0 1.955046 1.586973 0.238764 6 6 0 0.649429 1.304373 -0.463677 7 1 0 0.826845 1.240818 -1.563948 8 1 0 -0.034198 2.168155 -0.286424 9 1 0 2.543266 2.340914 -0.303640 10 6 0 3.598506 1.259992 1.940801 11 6 0 4.502478 2.108106 1.404427 12 6 0 5.889973 2.376442 1.934309 13 6 0 6.365988 1.302303 2.912971 14 6 0 5.249097 1.073818 3.928934 15 6 0 4.007285 0.523905 3.213394 16 1 0 3.198294 0.552635 3.977599 17 1 0 4.189664 -0.542812 2.941628 18 1 0 5.007332 2.039168 4.435821 19 1 0 5.584157 0.362801 4.722685 20 1 0 7.307670 1.625893 3.418532 21 1 0 6.583822 0.349786 2.372852 22 1 0 5.886976 3.379461 2.423007 23 1 0 6.609337 2.423754 1.082024 24 1 0 4.300661 2.700428 0.500515 25 1 0 1.362079 0.176997 3.137378 26 1 0 1.884744 -1.014334 1.886935 27 1 0 -0.548571 -0.891783 1.916450 28 1 0 -0.541728 0.903985 1.896663 29 1 0 0.576159 -0.879214 -0.376155 30 1 0 -1.039110 -0.081624 -0.400817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527034 0.000000 3 C 2.501927 1.535089 0.000000 4 C 2.933575 2.590711 1.525915 0.000000 5 C 2.529366 2.828485 2.455050 1.350614 0.000000 6 C 1.529099 2.466998 2.934700 2.548984 1.509278 7 H 2.160842 3.431833 3.863009 3.340201 2.154630 8 H 2.187259 2.826782 3.508867 3.156227 2.137916 9 H 3.469910 3.911451 3.490420 2.154600 1.099379 10 C 4.278263 3.835105 2.495938 1.361861 2.388474 11 C 5.166124 4.973073 3.766991 2.388474 2.849520 12 C 6.639338 6.364364 5.040354 3.805330 4.356809 13 C 7.120899 6.643991 5.163207 4.278263 5.166124 14 C 6.643991 5.871561 4.379111 3.835105 4.973073 15 C 5.163207 4.379111 2.864676 2.495938 3.766991 16 H 5.133789 4.066910 2.668940 2.757949 4.073624 17 H 5.147923 4.455222 2.937831 2.848235 4.103045 18 H 6.993432 6.139432 4.750975 4.155747 5.209244 19 H 7.322444 6.444115 4.943891 4.672149 5.896999 20 H 8.229941 7.721615 6.236609 5.365687 6.225996 21 H 7.007103 6.647140 5.160061 4.367959 5.245048 22 H 7.207511 6.846898 5.593376 4.356814 4.841901 23 H 7.122408 7.053790 5.783784 4.468304 4.803511 24 H 5.102794 5.180901 4.220711 2.705447 2.609637 25 H 3.424869 2.116552 1.113240 2.192959 3.277438 26 H 2.853359 2.170406 1.115798 2.145047 3.080293 27 H 2.183801 1.117073 2.188708 3.533644 3.902173 28 H 2.169790 1.116819 2.188708 2.969349 3.073919 29 H 1.116454 2.174191 2.715764 3.150755 2.891631 30 H 1.116722 2.191580 3.485542 4.009423 3.486868 6 7 8 9 10 6 C 0.000000 7 H 1.116294 0.000000 8 H 1.115743 1.798170 0.000000 9 H 2.164866 2.396808 2.583304 0.000000 10 C 3.805330 4.468304 4.356814 2.705447 0.000000 11 C 4.356809 4.803511 4.841901 2.609637 1.350614 12 C 5.861993 6.258012 6.330153 4.026180 2.548984 13 C 6.639338 7.122408 7.207511 5.102794 2.933575 14 C 6.364364 7.053790 6.846898 5.180901 2.590711 15 C 5.040354 5.783784 5.593376 4.220711 1.525915 16 H 5.175592 6.066805 5.589347 4.685725 2.192959 17 H 5.247996 5.898314 5.967468 4.643088 2.145047 18 H 6.598206 7.356023 6.908926 5.350250 2.969349 19 H 7.220557 7.932509 7.740567 6.198701 3.533644 20 H 7.714084 8.183794 8.241588 6.088133 4.009423 21 H 6.646364 7.031011 7.360462 5.239685 3.150755 22 H 6.330153 6.787823 6.623336 4.437746 3.156227 23 H 6.258012 6.468209 6.787823 4.296495 3.340201 24 H 4.026180 4.296495 4.437746 1.965796 2.154600 25 H 3.840109 4.849810 4.199609 4.233007 2.757949 26 H 3.525306 4.255991 4.305120 4.060783 2.848235 27 H 3.453015 4.307311 3.805319 4.993855 4.672149 28 H 2.674017 3.736613 2.573243 4.052566 4.155747 29 H 2.186568 2.442996 3.109187 3.774121 4.367959 30 H 2.185430 2.565837 2.466666 4.325685 5.365687 11 12 13 14 15 11 C 0.000000 12 C 1.509278 0.000000 13 C 2.529366 1.529099 0.000000 14 C 2.828485 2.466998 1.527034 0.000000 15 C 2.455050 2.934700 2.501927 1.535089 0.000000 16 H 3.277438 3.840109 3.424869 2.116552 1.113240 17 H 3.080293 3.525306 2.853359 2.170406 1.115798 18 H 3.073919 2.674017 2.169790 1.116819 2.188708 19 H 3.902173 3.453015 2.183801 1.117073 2.188708 20 H 3.486868 2.185430 1.116722 2.191580 3.485542 21 H 2.891631 2.186568 1.116454 2.174191 2.715764 22 H 2.137916 1.115743 2.187259 2.826782 3.508867 23 H 2.154630 1.116294 2.160842 3.431833 3.863009 24 H 1.099379 2.164866 3.469910 3.911451 3.490420 25 H 4.073624 5.175592 5.133789 4.066910 2.668940 26 H 4.103045 5.247996 5.147923 4.455222 2.937831 27 H 5.896999 7.220557 7.322444 6.444115 4.943891 28 H 5.209244 6.598206 6.993432 6.139432 4.750975 29 H 5.245048 6.646364 7.007103 6.647140 5.160061 30 H 6.225996 7.714084 8.229941 7.721615 6.236609 16 17 18 19 20 16 H 0.000000 17 H 1.804455 0.000000 18 H 2.385868 3.093188 0.000000 19 H 2.506698 2.436578 1.795890 0.000000 20 H 4.283855 3.827882 2.548966 2.503340 0.000000 21 H 3.752088 2.617676 3.097608 2.553667 1.801625 22 H 4.199609 4.305120 2.573243 3.805319 2.466666 23 H 4.849810 4.255991 3.736613 4.307311 2.565837 24 H 4.233007 4.060783 4.052566 4.993855 4.325685 25 H 2.053963 2.924326 4.294358 4.513720 6.126043 26 H 2.924326 2.578249 5.056802 4.860416 6.222919 27 H 4.513720 4.860416 6.767995 6.859977 8.385431 28 H 4.294358 5.056802 6.207096 6.767995 8.028094 29 H 5.280243 4.917140 7.162916 7.254021 8.123328 30 H 6.126043 6.222919 8.028094 8.385431 9.336583 21 22 23 24 25 21 H 0.000000 22 H 3.109187 0.000000 23 H 2.442996 1.798170 0.000000 24 H 3.774121 2.583304 2.396808 0.000000 25 H 5.280243 5.589347 6.066805 4.685725 0.000000 26 H 4.917141 5.967468 5.898314 4.643088 1.804455 27 H 7.254021 7.740567 7.932509 6.198701 2.506698 28 H 7.162916 6.908926 7.356023 5.350250 2.385868 29 H 6.720081 7.360462 7.031011 5.239685 3.752088 30 H 8.123328 8.241588 8.183794 6.088133 4.283855 26 27 28 29 30 26 H 0.000000 27 H 2.436578 0.000000 28 H 3.093188 1.795890 0.000000 29 H 2.617676 2.553667 3.097608 0.000000 30 H 3.827882 2.503340 2.548966 1.801625 0.000000 Stoichiometry C12H18 Framework group CS[X(C12H18)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001825 0.476699 -3.560449 2 6 0 1.175427 -0.268752 -2.935780 3 6 0 1.237431 0.035082 -1.432338 4 6 0 -0.085869 -0.077530 -0.680930 5 6 0 -1.211805 -0.133607 -1.424760 6 6 0 -1.283562 -0.070188 -2.930997 7 1 0 -2.135143 0.584830 -3.234104 8 1 0 -1.501295 -1.096134 -3.311668 9 1 0 -2.213451 -0.234087 -0.982898 10 6 0 -0.085869 -0.077530 0.680930 11 6 0 -1.211805 -0.133607 1.424760 12 6 0 -1.283562 -0.070188 2.930997 13 6 0 -0.001825 0.476699 3.560449 14 6 0 1.175427 -0.268752 2.935780 15 6 0 1.237431 0.035082 1.432338 16 1 0 1.996723 -0.670938 1.026981 17 1 0 1.618699 1.073893 1.289124 18 1 0 1.049315 -1.365673 3.103548 19 1 0 2.131749 0.029675 3.429989 20 1 0 -0.021969 0.337605 4.668292 21 1 0 0.096589 1.570600 3.360041 22 1 0 -1.501295 -1.096134 3.311668 23 1 0 -2.135143 0.584830 3.234104 24 1 0 -2.213451 -0.234087 0.982898 25 1 0 1.996723 -0.670938 -1.026981 26 1 0 1.618699 1.073893 -1.289124 27 1 0 2.131749 0.029675 -3.429989 28 1 0 1.049315 -1.365673 -3.103548 29 1 0 0.096589 1.570600 -3.360041 30 1 0 -0.021969 0.337605 -4.668292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3344055 0.5003241 0.4283058 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 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 **** 12 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 **** 13 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 **** 14 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 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 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 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 27 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 **** 28 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 **** 29 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 **** 30 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 108 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 108 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 701.1469785753 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 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= 216 RedAO= T EigKep= 9.81D-04 NBF= 108 108 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 108 108 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") The electronic state of the initial guess is 1-A'. 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) = -468.080519405 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18076 -10.18076 -10.18052 -10.18051 -10.17851 Alpha occ. eigenvalues -- -10.17851 -10.17716 -10.17716 -10.17439 -10.17372 Alpha occ. eigenvalues -- -10.17125 -10.17124 -0.84839 -0.81548 -0.77015 Alpha occ. eigenvalues -- -0.73658 -0.72439 -0.70209 -0.62776 -0.61205 Alpha occ. eigenvalues -- -0.58452 -0.57234 -0.52608 -0.49547 -0.48772 Alpha occ. eigenvalues -- -0.45019 -0.44313 -0.42734 -0.42041 -0.41775 Alpha occ. eigenvalues -- -0.41343 -0.39123 -0.38531 -0.36940 -0.36805 Alpha occ. eigenvalues -- -0.36114 -0.35230 -0.32784 -0.32263 -0.30973 Alpha occ. eigenvalues -- -0.30649 -0.30152 -0.28512 -0.28464 -0.18824 Alpha virt. eigenvalues -- -0.01936 0.08154 0.09038 0.11248 0.11249 Alpha virt. eigenvalues -- 0.11750 0.13071 0.13162 0.14656 0.15625 Alpha virt. eigenvalues -- 0.15671 0.16643 0.16787 0.17509 0.18012 Alpha virt. eigenvalues -- 0.18892 0.19279 0.20274 0.21291 0.22694 Alpha virt. eigenvalues -- 0.23386 0.24188 0.25233 0.25900 0.26017 Alpha virt. eigenvalues -- 0.26714 0.28727 0.30885 0.33044 0.34349 Alpha virt. eigenvalues -- 0.39892 0.44834 0.49155 0.52075 0.52740 Alpha virt. eigenvalues -- 0.53709 0.54953 0.55133 0.56214 0.56719 Alpha virt. eigenvalues -- 0.58295 0.58388 0.59881 0.60232 0.61108 Alpha virt. eigenvalues -- 0.61404 0.65570 0.66642 0.66807 0.66923 Alpha virt. eigenvalues -- 0.67814 0.70487 0.72258 0.72649 0.73629 Alpha virt. eigenvalues -- 0.76225 0.78524 0.78940 0.80345 0.80909 Alpha virt. eigenvalues -- 0.83719 0.83869 0.83988 0.84738 0.85290 Alpha virt. eigenvalues -- 0.85857 0.86962 0.87816 0.88881 0.90675 Alpha virt. eigenvalues -- 0.91224 0.92657 0.93608 0.93667 0.94482 Alpha virt. eigenvalues -- 0.94776 0.94996 0.95477 0.98427 0.99035 Alpha virt. eigenvalues -- 0.99932 1.01512 1.03162 1.07655 1.09524 Alpha virt. eigenvalues -- 1.16385 1.18058 1.22213 1.26000 1.26026 Alpha virt. eigenvalues -- 1.29493 1.33276 1.38789 1.42345 1.44757 Alpha virt. eigenvalues -- 1.48419 1.49977 1.53031 1.54815 1.62442 Alpha virt. eigenvalues -- 1.63306 1.63946 1.65558 1.67127 1.68980 Alpha virt. eigenvalues -- 1.78774 1.78868 1.81708 1.83043 1.83355 Alpha virt. eigenvalues -- 1.86247 1.87953 1.89108 1.89178 1.92746 Alpha virt. eigenvalues -- 1.93510 1.93908 1.95299 1.96757 1.97885 Alpha virt. eigenvalues -- 1.99165 1.99362 2.00385 2.04872 2.05746 Alpha virt. eigenvalues -- 2.07075 2.13804 2.15327 2.18446 2.19080 Alpha virt. eigenvalues -- 2.23178 2.24282 2.26807 2.33159 2.34272 Alpha virt. eigenvalues -- 2.35183 2.35791 2.36851 2.38178 2.39129 Alpha virt. eigenvalues -- 2.40414 2.40913 2.45552 2.49884 2.50945 Alpha virt. eigenvalues -- 2.51614 2.58026 2.58647 2.59769 2.63372 Alpha virt. eigenvalues -- 2.65150 2.73346 2.74334 2.76344 2.81468 Alpha virt. eigenvalues -- 2.89006 2.93037 3.16599 3.30612 4.12767 Alpha virt. eigenvalues -- 4.16005 4.19809 4.20978 4.22177 4.30422 Alpha virt. eigenvalues -- 4.36897 4.47212 4.47866 4.52510 4.55962 Alpha virt. eigenvalues -- 4.74467 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18076 -10.18076 -10.18052 -10.18051 -10.17851 1 1 C 1S 0.02124 0.02126 0.00034 0.00026 0.05859 2 2S 0.00088 0.00090 -0.00023 -0.00028 0.00287 3 2PX -0.00003 -0.00000 -0.00008 -0.00008 0.00001 4 2PY 0.00003 0.00003 -0.00001 0.00001 0.00002 5 2PZ -0.00003 -0.00003 -0.00012 -0.00013 0.00005 6 3S 0.00300 0.00288 0.00082 0.00105 0.00190 7 3PX -0.00141 -0.00140 0.00006 0.00002 0.00149 8 3PY -0.00042 -0.00042 0.00017 -0.00006 -0.00048 9 3PZ 0.00082 0.00071 0.00080 0.00082 0.00034 10 4XX -0.00044 -0.00044 -0.00009 -0.00009 -0.00072 11 4YY -0.00029 -0.00030 -0.00009 -0.00010 -0.00062 12 4ZZ -0.00032 -0.00032 -0.00002 -0.00003 -0.00061 13 4XY -0.00007 -0.00007 0.00001 -0.00001 0.00009 14 4XZ 0.00003 0.00004 0.00001 0.00001 -0.00003 15 4YZ 0.00005 0.00005 0.00001 0.00000 0.00007 16 2 C 1S -0.00025 -0.00027 0.03681 0.03640 0.69882 17 2S -0.00033 -0.00030 0.00172 0.00160 0.03543 18 2PX 0.00015 0.00014 0.00006 0.00004 -0.00015 19 2PY 0.00001 0.00001 -0.00002 -0.00003 0.00001 20 2PZ 0.00002 -0.00001 0.00003 -0.00002 0.00005 21 3S 0.00126 0.00091 0.00238 0.00288 -0.01499 22 3PX -0.00084 -0.00080 -0.00024 -0.00005 0.00110 23 3PY -0.00015 -0.00017 0.00008 0.00023 -0.00057 24 3PZ 0.00045 0.00032 0.00132 0.00176 -0.00141 25 4XX -0.00002 -0.00001 -0.00043 -0.00047 -0.00618 26 4YY -0.00009 -0.00009 -0.00037 -0.00043 -0.00616 27 4ZZ -0.00008 -0.00009 -0.00061 -0.00059 -0.00629 28 4XY 0.00001 0.00001 -0.00000 0.00001 0.00007 29 4XZ -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 30 4YZ -0.00001 -0.00001 -0.00007 -0.00005 -0.00002 31 3 C 1S 0.00178 -0.00024 0.70124 0.70112 -0.03687 32 2S 0.00026 0.00008 0.03590 0.03544 -0.00212 33 2PX 0.00001 0.00000 0.00002 -0.00009 0.00000 34 2PY 0.00002 0.00001 0.00005 0.00003 0.00005 35 2PZ -0.00001 0.00003 0.00005 -0.00010 0.00017 36 3S -0.00125 -0.00045 -0.01808 -0.01416 0.00503 37 3PX 0.00052 0.00016 0.00215 0.00147 -0.00022 38 3PY 0.00008 0.00004 0.00010 0.00013 -0.00055 39 3PZ 0.00044 0.00020 -0.00094 0.00078 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0.00002 60 4YZ -0.00001 -0.00000 -0.00000 0.00001 0.00002 61 5 C 1S 0.00909 0.00905 0.00041 0.00039 -0.00016 62 2S 0.00021 0.00018 -0.00004 -0.00019 0.00000 63 2PX 0.00001 0.00001 -0.00003 -0.00007 -0.00005 64 2PY -0.00002 -0.00002 -0.00000 -0.00001 0.00003 65 2PZ 0.00022 0.00009 0.00003 -0.00004 0.00003 66 3S 0.00475 0.00442 0.00095 0.00065 -0.00084 67 3PX 0.00005 0.00046 -0.00032 0.00026 -0.00030 68 3PY 0.00021 0.00018 -0.00002 0.00003 0.00000 69 3PZ -0.00333 -0.00210 0.00079 0.00078 0.00059 70 4XX -0.00020 -0.00016 -0.00002 0.00001 -0.00002 71 4YY -0.00020 -0.00024 -0.00001 -0.00010 -0.00001 72 4ZZ -0.00033 -0.00038 0.00011 0.00006 -0.00001 73 4XY 0.00000 0.00001 0.00000 0.00001 -0.00001 74 4XZ -0.00007 -0.00005 0.00001 0.00002 0.00003 75 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00001 76 6 C 1S 0.70186 0.70183 -0.00174 0.00026 -0.00158 77 2S 0.03567 0.03551 0.00004 0.00010 -0.00043 78 2PX 0.00007 0.00006 -0.00001 -0.00001 -0.00010 79 2PY -0.00004 -0.00004 -0.00002 -0.00002 0.00007 80 2PZ 0.00004 0.00006 0.00001 0.00000 0.00004 81 3S -0.01596 -0.01463 -0.00045 -0.00036 0.00187 82 3PX -0.00118 -0.00113 -0.00036 -0.00052 0.00085 83 3PY -0.00006 -0.00008 -0.00007 -0.00009 -0.00045 84 3PZ -0.00159 -0.00101 -0.00011 0.00010 0.00017 85 4XX -0.00625 -0.00629 0.00001 -0.00003 -0.00001 86 4YY -0.00616 -0.00620 0.00005 0.00001 -0.00009 87 4ZZ -0.00633 -0.00631 0.00004 0.00003 -0.00009 88 4XY -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 89 4XZ -0.00002 -0.00001 -0.00003 -0.00003 0.00003 90 4YZ 0.00001 0.00001 -0.00001 -0.00001 -0.00002 91 7 H 1S 0.00008 0.00005 0.00001 0.00000 -0.00003 92 2S 0.00176 0.00174 -0.00006 -0.00008 0.00042 93 8 H 1S 0.00013 0.00009 0.00004 0.00004 -0.00012 94 2S 0.00204 0.00200 -0.00002 -0.00005 -0.00041 95 9 H 1S -0.00002 -0.00008 -0.00005 -0.00004 -0.00003 96 2S -0.00009 0.00018 -0.00034 -0.00005 -0.00004 97 10 C 1S -0.00039 0.00040 -0.01142 0.01259 0.00093 98 2S -0.00000 -0.00004 -0.00044 0.00041 -0.00005 99 2PX 0.00003 0.00004 0.00016 -0.00016 0.00001 100 2PY 0.00000 0.00001 -0.00001 0.00001 -0.00005 101 2PZ 0.00005 -0.00002 0.00015 -0.00010 0.00008 102 3S -0.00031 -0.00049 -0.00294 0.00322 0.00228 103 3PX -0.00030 -0.00002 -0.00500 0.00208 0.00024 104 3PY 0.00002 -0.00004 -0.00031 0.00010 0.00014 105 3PZ -0.00006 -0.00049 -0.00367 0.00146 -0.00170 106 4XX -0.00009 0.00004 0.00036 -0.00036 -0.00007 107 4YY 0.00001 -0.00004 0.00020 -0.00025 -0.00003 108 4ZZ 0.00002 -0.00000 0.00033 -0.00020 0.00006 109 4XY -0.00001 0.00001 0.00001 -0.00001 -0.00002 110 4XZ -0.00002 0.00003 0.00014 -0.00005 0.00002 111 4YZ -0.00001 0.00000 -0.00000 -0.00001 0.00002 112 11 C 1S -0.00909 0.00905 -0.00041 0.00039 0.00016 113 2S -0.00021 0.00018 0.00004 -0.00019 -0.00000 114 2PX -0.00001 0.00001 0.00003 -0.00007 0.00005 115 2PY 0.00002 -0.00002 0.00000 -0.00001 -0.00003 116 2PZ 0.00022 -0.00009 0.00003 0.00004 0.00003 117 3S -0.00475 0.00442 -0.00095 0.00065 0.00084 118 3PX -0.00005 0.00046 0.00032 0.00026 0.00030 119 3PY -0.00021 0.00018 0.00002 0.00003 -0.00000 120 3PZ -0.00333 0.00210 0.00079 -0.00078 0.00059 121 4XX 0.00020 -0.00016 0.00002 0.00001 0.00002 122 4YY 0.00020 -0.00024 0.00001 -0.00010 0.00001 123 4ZZ 0.00033 -0.00038 -0.00011 0.00006 0.00001 124 4XY -0.00000 0.00001 -0.00000 0.00001 0.00001 125 4XZ -0.00007 0.00005 0.00001 -0.00002 0.00003 126 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 127 12 C 1S -0.70186 0.70183 0.00174 0.00026 0.00158 128 2S -0.03567 0.03551 -0.00004 0.00010 0.00043 129 2PX -0.00007 0.00006 0.00001 -0.00001 0.00010 130 2PY 0.00004 -0.00004 0.00002 -0.00002 -0.00007 131 2PZ 0.00004 -0.00006 0.00001 -0.00000 0.00004 132 3S 0.01596 -0.01463 0.00045 -0.00036 -0.00187 133 3PX 0.00118 -0.00113 0.00036 -0.00052 -0.00085 134 3PY 0.00006 -0.00008 0.00007 -0.00009 0.00045 135 3PZ -0.00159 0.00101 -0.00011 -0.00010 0.00017 136 4XX 0.00625 -0.00629 -0.00001 -0.00003 0.00001 137 4YY 0.00616 -0.00620 -0.00005 0.00001 0.00009 138 4ZZ 0.00633 -0.00631 -0.00004 0.00003 0.00009 139 4XY 0.00005 -0.00005 0.00002 -0.00002 0.00002 140 4XZ -0.00002 0.00001 -0.00003 0.00003 0.00003 141 4YZ 0.00001 -0.00001 -0.00001 0.00001 -0.00002 142 13 C 1S -0.02124 0.02126 -0.00034 0.00026 -0.05859 143 2S -0.00088 0.00090 0.00023 -0.00028 -0.00287 144 2PX 0.00003 -0.00000 0.00008 -0.00008 -0.00001 145 2PY -0.00003 0.00003 0.00001 0.00001 -0.00002 146 2PZ -0.00003 0.00003 -0.00012 0.00013 0.00005 147 3S -0.00300 0.00288 -0.00082 0.00105 -0.00190 148 3PX 0.00141 -0.00140 -0.00006 0.00002 -0.00149 149 3PY 0.00042 -0.00042 -0.00017 -0.00006 0.00048 150 3PZ 0.00082 -0.00071 0.00080 -0.00082 0.00034 151 4XX 0.00044 -0.00044 0.00009 -0.00009 0.00072 152 4YY 0.00029 -0.00030 0.00009 -0.00010 0.00062 153 4ZZ 0.00032 -0.00032 0.00002 -0.00003 0.00061 154 4XY 0.00007 -0.00007 -0.00001 -0.00001 -0.00009 155 4XZ 0.00003 -0.00004 0.00001 -0.00001 -0.00003 156 4YZ 0.00005 -0.00005 0.00001 -0.00000 0.00007 157 14 C 1S 0.00025 -0.00027 -0.03681 0.03640 -0.69882 158 2S 0.00033 -0.00030 -0.00172 0.00160 -0.03543 159 2PX -0.00015 0.00014 -0.00006 0.00004 0.00015 160 2PY -0.00001 0.00001 0.00002 -0.00003 -0.00001 161 2PZ 0.00002 0.00001 0.00003 0.00002 0.00005 162 3S -0.00126 0.00091 -0.00238 0.00288 0.01499 163 3PX 0.00084 -0.00080 0.00024 -0.00005 -0.00110 164 3PY 0.00015 -0.00017 -0.00008 0.00023 0.00057 165 3PZ 0.00045 -0.00032 0.00132 -0.00176 -0.00141 166 4XX 0.00002 -0.00001 0.00043 -0.00047 0.00618 167 4YY 0.00009 -0.00009 0.00037 -0.00043 0.00616 168 4ZZ 0.00008 -0.00009 0.00061 -0.00059 0.00629 169 4XY -0.00001 0.00001 0.00000 0.00001 -0.00007 170 4XZ -0.00002 0.00002 -0.00003 0.00004 -0.00003 171 4YZ -0.00001 0.00001 -0.00007 0.00005 -0.00002 172 15 C 1S -0.00178 -0.00024 -0.70124 0.70112 0.03687 173 2S -0.00026 0.00008 -0.03590 0.03544 0.00212 174 2PX -0.00001 0.00000 -0.00002 -0.00009 -0.00000 175 2PY -0.00002 0.00001 -0.00005 0.00003 -0.00005 176 2PZ -0.00001 -0.00003 0.00005 0.00010 0.00017 177 3S 0.00125 -0.00045 0.01808 -0.01416 -0.00503 178 3PX -0.00052 0.00016 -0.00215 0.00147 0.00022 179 3PY -0.00008 0.00004 -0.00010 0.00013 0.00055 180 3PZ 0.00044 -0.00020 -0.00094 -0.00078 -0.00256 181 4XX 0.00002 0.00001 0.00625 -0.00637 -0.00021 182 4YY -0.00003 0.00002 0.00606 -0.00624 -0.00023 183 4ZZ 0.00000 0.00000 0.00615 -0.00638 -0.00011 184 4XY 0.00002 -0.00001 0.00003 -0.00004 -0.00001 185 4XZ -0.00004 0.00004 0.00005 -0.00002 0.00002 186 4YZ -0.00002 0.00001 -0.00001 0.00004 -0.00003 187 16 H 1S -0.00001 0.00002 -0.00016 0.00002 0.00007 188 2S 0.00005 -0.00003 -0.00245 0.00147 0.00030 189 17 H 1S -0.00005 0.00004 -0.00022 0.00008 0.00011 190 2S 0.00000 -0.00002 -0.00245 0.00176 0.00003 191 18 H 1S 0.00014 -0.00012 0.00016 -0.00016 -0.00013 192 2S 0.00017 -0.00017 -0.00006 0.00015 -0.00202 193 19 H 1S -0.00001 0.00001 0.00004 -0.00009 -0.00003 194 2S -0.00045 0.00046 -0.00002 0.00009 -0.00161 195 20 H 1S 0.00008 -0.00009 -0.00002 -0.00000 0.00010 196 2S -0.00001 0.00001 -0.00042 0.00044 0.00004 197 21 H 1S 0.00017 -0.00015 0.00011 -0.00012 0.00010 198 2S -0.00007 0.00007 0.00024 -0.00011 -0.00013 199 22 H 1S -0.00013 0.00009 -0.00004 0.00004 0.00012 200 2S -0.00204 0.00200 0.00002 -0.00005 0.00041 201 23 H 1S -0.00008 0.00005 -0.00001 0.00000 0.00003 202 2S -0.00176 0.00174 0.00006 -0.00008 -0.00042 203 24 H 1S 0.00002 -0.00008 0.00005 -0.00004 0.00003 204 2S 0.00009 0.00018 0.00034 -0.00005 0.00004 205 25 H 1S 0.00001 0.00002 0.00016 0.00002 -0.00007 206 2S -0.00005 -0.00003 0.00245 0.00147 -0.00030 207 26 H 1S 0.00005 0.00004 0.00022 0.00008 -0.00011 208 2S -0.00000 -0.00002 0.00245 0.00176 -0.00003 209 27 H 1S 0.00001 0.00001 -0.00004 -0.00009 0.00003 210 2S 0.00045 0.00046 0.00002 0.00009 0.00161 211 28 H 1S -0.00014 -0.00012 -0.00016 -0.00016 0.00013 212 2S -0.00017 -0.00017 0.00006 0.00015 0.00202 213 29 H 1S -0.00017 -0.00015 -0.00011 -0.00012 -0.00010 214 2S 0.00007 0.00007 -0.00024 -0.00011 0.00013 215 30 H 1S -0.00008 -0.00009 0.00002 -0.00000 -0.00010 216 2S 0.00001 0.00001 0.00042 0.00044 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- 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-0.00415 0.00249 141 4YZ 0.00133 0.00202 -0.00284 -0.00122 0.00279 142 13 C 1S -0.03460 -0.06645 0.04070 0.01024 -0.01496 143 2S 0.06960 0.13325 -0.08135 -0.02041 0.02861 144 2PX 0.08077 -0.04339 -0.01688 -0.01405 0.04812 145 2PY 0.00870 0.06587 -0.10035 -0.04992 0.12432 146 2PZ 0.01464 0.03022 0.00342 -0.09392 0.02527 147 3S 0.06879 0.14322 -0.09894 -0.03060 0.04785 148 3PX 0.02593 -0.01297 -0.00760 -0.00215 0.01838 149 3PY 0.00785 0.02479 -0.04004 -0.01184 0.04568 150 3PZ 0.00495 0.00758 0.00797 -0.04270 0.00616 151 4XX -0.00514 -0.00823 0.00778 -0.00094 -0.00177 152 4YY 0.00118 0.00069 -0.00172 -0.00081 0.00245 153 4ZZ 0.00103 0.00218 -0.00207 -0.00060 0.00027 154 4XY -0.00443 0.00401 -0.00118 0.00028 -0.00060 155 4XZ -0.00312 0.00121 0.00077 0.00085 -0.00128 156 4YZ -0.00101 -0.00402 0.00355 0.00428 -0.00466 157 14 C 1S -0.02834 0.07820 -0.04397 0.00118 0.00761 158 2S 0.05692 -0.15638 0.08845 -0.00272 -0.01395 159 2PX -0.03011 -0.06253 0.02968 -0.09287 0.07779 160 2PY 0.00758 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0.012648 -0.000191 4 C 0.000781 -0.005465 -0.023263 0.419540 -0.046437 0.007843 5 C -0.033674 -0.035771 0.343083 -0.046437 -0.045026 0.000549 6 C 0.365460 0.354712 -0.061633 0.007843 0.000549 -0.000009 7 H 0.614170 -0.037727 -0.004091 -0.000073 0.000009 -0.000000 8 H -0.037727 0.614541 0.002189 -0.000408 0.000031 0.000000 9 H -0.004091 0.002189 0.623452 -0.023677 0.008441 0.000133 10 C -0.000073 -0.000408 -0.023677 4.701494 0.639516 -0.005449 11 C 0.000009 0.000031 0.008441 0.639516 5.142939 0.337632 12 C -0.000000 0.000000 0.000133 -0.005449 0.337632 5.064931 13 C 0.000000 -0.000000 0.000001 -0.012847 -0.041182 0.372263 14 C -0.000000 0.000000 -0.000006 -0.024336 -0.013292 -0.045475 15 C 0.000003 0.000003 -0.000157 0.347566 -0.089050 -0.029878 16 H 0.000000 -0.000001 0.000003 -0.029354 0.002667 0.000131 17 H -0.000000 0.000000 -0.000006 -0.028872 -0.001950 0.001221 18 H -0.000000 0.000000 -0.000000 -0.002580 0.000662 -0.004741 19 H -0.000000 0.000000 0.000000 0.003365 0.000394 0.005178 20 H 0.000000 -0.000000 -0.000000 0.000454 0.004374 -0.031814 21 H 0.000000 -0.000000 -0.000001 -0.000449 -0.001023 -0.038797 22 H 0.000000 -0.000000 -0.000001 -0.005465 -0.035771 0.354712 23 H -0.000000 0.000000 0.000002 0.000781 -0.033674 0.365460 24 H 0.000002 -0.000001 0.006459 -0.023263 0.343083 -0.061633 25 H -0.000006 0.000137 -0.000152 -0.007658 -0.000100 0.000001 26 H 0.000106 -0.000086 -0.000234 -0.005111 -0.000349 0.000004 27 H -0.000177 -0.000119 0.000011 -0.000077 0.000002 -0.000000 28 H 0.000164 0.003956 -0.000077 -0.000328 -0.000001 -0.000000 29 H -0.005205 0.005294 0.000018 -0.000334 -0.000006 0.000000 30 H -0.001636 -0.004616 -0.000156 0.000009 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000005 -0.000009 0.000005 0.000000 2 C 0.000000 -0.000010 0.000449 0.000055 0.000014 0.000000 3 C -0.000005 0.000449 -0.029089 0.001612 0.002720 0.000013 4 C -0.000162 0.004455 -0.054954 -0.007658 -0.005111 -0.000328 5 C -0.000004 -0.000155 0.012648 -0.000100 -0.000349 -0.000001 6 C 0.000000 0.000001 -0.000191 0.000001 0.000004 -0.000000 7 H 0.000000 -0.000000 0.000003 0.000000 -0.000000 -0.000000 8 H -0.000000 0.000000 0.000003 -0.000001 0.000000 0.000000 9 H 0.000001 -0.000006 -0.000157 0.000003 -0.000006 -0.000000 10 C -0.012847 -0.024336 0.347566 -0.029354 -0.028872 -0.002580 11 C -0.041182 -0.013292 -0.089050 0.002667 -0.001950 0.000662 12 C 0.372263 -0.045475 -0.029878 0.000131 0.001221 -0.004741 13 C 5.010191 0.366198 -0.040948 0.006010 -0.006243 -0.043222 14 C 0.366198 5.032429 0.352036 -0.041474 -0.033402 0.376012 15 C -0.040948 0.352036 5.207872 0.360983 0.351253 -0.038403 16 H 0.006010 -0.041474 0.360983 0.606035 -0.034877 -0.005045 17 H -0.006243 -0.033402 0.351253 -0.034877 0.611057 0.005328 18 H -0.043222 0.376012 -0.038403 -0.005045 0.005328 0.610406 19 H -0.035251 0.365813 -0.029677 -0.002055 -0.004995 -0.035867 20 H 0.364554 -0.034280 0.004875 -0.000159 -0.000137 -0.003185 21 H 0.376721 -0.043743 -0.003536 0.000182 0.003692 0.005624 22 H -0.030203 -0.007361 0.001316 0.000137 -0.000086 0.003956 23 H -0.037245 0.006324 0.000040 -0.000006 0.000106 0.000164 24 H 0.004791 -0.000161 0.007850 -0.000152 -0.000234 -0.000077 25 H -0.000009 0.000055 0.001612 0.004393 -0.000344 -0.000014 26 H 0.000005 0.000014 0.002720 -0.000344 0.000979 0.000000 27 H 0.000000 -0.000000 -0.000007 0.000013 -0.000002 0.000000 28 H 0.000000 0.000000 0.000013 -0.000014 0.000000 -0.000000 29 H -0.000000 0.000000 -0.000000 -0.000001 0.000001 -0.000000 30 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 2 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000006 3 C -0.000007 -0.000000 -0.000000 0.000003 0.000003 -0.000157 4 C -0.000077 0.000009 -0.000334 -0.000408 -0.000073 -0.023677 5 C 0.000002 -0.000000 -0.000006 0.000031 0.000009 0.008441 6 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000133 7 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000002 8 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000001 9 H 0.000000 -0.000000 -0.000001 -0.000001 0.000002 0.006459 10 C 0.003365 0.000454 -0.000449 -0.005465 0.000781 -0.023263 11 C 0.000394 0.004374 -0.001023 -0.035771 -0.033674 0.343083 12 C 0.005178 -0.031814 -0.038797 0.354712 0.365460 -0.061633 13 C -0.035251 0.364554 0.376721 -0.030203 -0.037245 0.004791 14 C 0.365813 -0.034280 -0.043743 -0.007361 0.006324 -0.000161 15 C -0.029677 0.004875 -0.003536 0.001316 0.000040 0.007850 16 H -0.002055 -0.000159 0.000182 0.000137 -0.000006 -0.000152 17 H -0.004995 -0.000137 0.003692 -0.000086 0.000106 -0.000234 18 H -0.035867 -0.003185 0.005624 0.003956 0.000164 -0.000077 19 H 0.615226 -0.003628 -0.003086 -0.000119 -0.000177 0.000011 20 H -0.003628 0.617588 -0.035477 -0.004616 -0.001636 -0.000156 21 H -0.003086 -0.035477 0.609356 0.005294 -0.005205 0.000018 22 H -0.000119 -0.004616 0.005294 0.614541 -0.037727 0.002189 23 H -0.000177 -0.001636 -0.005205 -0.037727 0.614170 -0.004091 24 H 0.000011 -0.000156 0.000018 0.002189 -0.004091 0.623452 25 H 0.000013 -0.000000 -0.000001 -0.000001 0.000000 0.000003 26 H -0.000002 0.000000 0.000001 0.000000 -0.000000 -0.000006 27 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000001 30 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.006010 -0.006243 -0.035251 -0.043222 0.376721 0.364554 2 C -0.041474 -0.033402 0.365813 0.376012 -0.043743 -0.034280 3 C 0.360983 0.351253 -0.029677 -0.038403 -0.003536 0.004875 4 C -0.029354 -0.028872 0.003365 -0.002580 -0.000449 0.000454 5 C 0.002667 -0.001950 0.000394 0.000662 -0.001023 0.004374 6 C 0.000131 0.001221 0.005178 -0.004741 -0.038797 -0.031814 7 H -0.000006 0.000106 -0.000177 0.000164 -0.005205 -0.001636 8 H 0.000137 -0.000086 -0.000119 0.003956 0.005294 -0.004616 9 H -0.000152 -0.000234 0.000011 -0.000077 0.000018 -0.000156 10 C -0.007658 -0.005111 -0.000077 -0.000328 -0.000334 0.000009 11 C -0.000100 -0.000349 0.000002 -0.000001 -0.000006 -0.000000 12 C 0.000001 0.000004 -0.000000 -0.000000 0.000000 -0.000000 13 C -0.000009 0.000005 0.000000 0.000000 -0.000000 0.000000 14 C 0.000055 0.000014 -0.000000 0.000000 0.000000 -0.000000 15 C 0.001612 0.002720 -0.000007 0.000013 -0.000000 -0.000000 16 H 0.004393 -0.000344 0.000013 -0.000014 -0.000001 -0.000000 17 H -0.000344 0.000979 -0.000002 0.000000 0.000001 0.000000 18 H -0.000014 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 H 0.000013 -0.000002 -0.000000 0.000000 0.000000 0.000000 20 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 H -0.000001 0.000001 0.000000 -0.000000 -0.000000 -0.000000 22 H -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 24 H 0.000003 -0.000006 0.000000 -0.000000 -0.000001 -0.000000 25 H 0.606035 -0.034877 -0.002055 -0.005045 0.000182 -0.000159 26 H -0.034877 0.611057 -0.004995 0.005328 0.003692 -0.000137 27 H -0.002055 -0.004995 0.615226 -0.035867 -0.003086 -0.003628 28 H -0.005045 0.005328 -0.035867 0.610406 0.005624 -0.003185 29 H 0.000182 0.003692 -0.003086 0.005624 0.609356 -0.035477 30 H -0.000159 -0.000137 -0.003628 -0.003185 -0.035477 0.617588 Mulliken charges: 1 1 C -0.253413 2 C -0.260093 3 C -0.335344 4 C 0.146810 5 C -0.184925 6 C -0.292072 7 H 0.132775 8 H 0.139579 9 H 0.117184 10 C 0.146810 11 C -0.184925 12 C -0.292072 13 C -0.253413 14 C -0.260093 15 C -0.335344 16 H 0.139027 17 H 0.140227 18 H 0.131300 19 H 0.124940 20 H 0.123234 21 H 0.130770 22 H 0.139579 23 H 0.132775 24 H 0.117184 25 H 0.139027 26 H 0.140227 27 H 0.124940 28 H 0.131300 29 H 0.130770 30 H 0.123234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000591 2 C -0.003853 3 C -0.056090 4 C 0.146810 5 C -0.067741 6 C -0.019717 10 C 0.146810 11 C -0.067741 12 C -0.019717 13 C 0.000591 14 C -0.003853 15 C -0.056090 Electronic spatial extent (au): = 2707.7065 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1496 Y= 0.0160 Z= -0.0000 Tot= 0.1504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.1772 YY= -75.4210 ZZ= -73.5229 XY= 0.2066 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8632 YY= -1.3806 ZZ= 0.5175 XY= 0.2066 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3990 YYY= 0.7457 ZZZ= -0.0000 XYY= 2.0717 XXY= -0.0988 XXZ= -0.0000 XZZ= -1.3085 YZZ= -1.8223 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.8482 YYYY= -165.4377 ZZZZ= -2922.0760 XXXY= -1.5679 XXXZ= -0.0000 YYYX= 0.7623 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -139.3638 XXZZ= -598.0964 YYZZ= -512.6840 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.1777 N-N= 7.011469785753D+02 E-N=-2.484536407800D+03 KE= 4.633966455005D+02 Symmetry A' KE= 2.322180496151D+02 Symmetry A" KE= 2.311785958854D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.180758 15.885992 2 O -10.180757 15.885480 3 O -10.180521 15.886828 4 O -10.180511 15.884596 5 O -10.178513 15.886374 6 O -10.178512 15.885922 7 O -10.177164 15.886558 8 O -10.177163 15.886383 9 O -10.174392 15.870623 10 O -10.173723 15.882648 11 O -10.171249 15.881956 12 O -10.171241 15.883062 13 O -0.848388 1.422262 14 O -0.815483 1.334715 15 O -0.770152 1.446686 16 O -0.736581 1.388092 17 O -0.724395 1.437454 18 O -0.702092 1.557442 19 O -0.627760 1.383386 20 O -0.612054 1.374209 21 O -0.584516 1.496170 22 O -0.572337 1.333969 23 O -0.526079 1.263434 24 O -0.495470 0.949763 25 O -0.487724 1.066774 26 O -0.450191 0.982660 27 O -0.443128 1.015005 28 O -0.427335 1.118900 29 O -0.420407 1.118784 30 O -0.417747 1.077498 31 O -0.413431 1.110893 32 O -0.391232 1.223202 33 O -0.385309 1.033954 34 O -0.369395 1.211988 35 O -0.368053 1.132160 36 O -0.361142 1.284851 37 O -0.352301 1.346080 38 O -0.327843 1.086821 39 O -0.322633 1.098033 40 O -0.309734 1.326616 41 O -0.306492 1.353402 42 O -0.301525 1.385616 43 O -0.285116 1.097693 44 O -0.284643 1.417779 45 O -0.188239 1.215610 46 V -0.019357 1.282694 47 V 0.081541 0.943107 48 V 0.090377 1.035441 49 V 0.112478 1.257248 50 V 0.112490 0.864046 51 V 0.117501 0.929020 52 V 0.130715 0.896771 53 V 0.131616 1.070282 54 V 0.146562 1.034378 55 V 0.156254 1.185348 56 V 0.156706 1.124527 57 V 0.166431 1.066451 58 V 0.167869 1.081651 59 V 0.175093 1.021633 60 V 0.180119 1.092373 61 V 0.188922 1.209176 62 V 0.192789 1.110360 63 V 0.202744 1.137326 64 V 0.212909 1.564873 65 V 0.226937 1.392158 66 V 0.233861 1.314238 67 V 0.241879 1.654817 68 V 0.252335 1.438412 69 V 0.258998 1.481890 70 V 0.260171 1.641365 71 V 0.267136 1.319645 72 V 0.287273 1.699271 73 V 0.308849 1.864840 74 V 0.330442 1.662868 75 V 0.343487 1.832567 76 V 0.398917 1.626231 77 V 0.448336 1.839369 78 V 0.491552 1.712280 79 V 0.520751 1.775929 80 V 0.527398 1.922190 81 V 0.537085 1.736392 82 V 0.549532 1.813842 83 V 0.551329 1.793373 84 V 0.562144 1.896406 85 V 0.567188 1.808892 86 V 0.582947 2.032264 87 V 0.583882 2.086140 88 V 0.598805 1.980034 89 V 0.602316 2.101200 90 V 0.611084 2.260371 91 V 0.614038 2.324353 92 V 0.655702 2.360519 93 V 0.666421 2.508245 94 V 0.668071 2.423131 95 V 0.669235 2.559584 96 V 0.678136 2.726603 97 V 0.704873 2.522744 98 V 0.722578 2.390515 99 V 0.726494 2.234211 100 V 0.736288 2.470286 101 V 0.762245 2.671442 102 V 0.785237 2.405649 103 V 0.789397 2.506228 104 V 0.803446 2.420718 105 V 0.809091 2.604051 106 V 0.837185 2.482640 107 V 0.838685 2.609574 108 V 0.839879 2.657790 109 V 0.847385 2.603088 110 V 0.852904 2.563997 111 V 0.858574 2.591770 112 V 0.869619 2.536139 113 V 0.878164 2.470612 114 V 0.888807 2.425409 115 V 0.906750 2.576287 116 V 0.912243 2.302891 117 V 0.926568 2.551723 118 V 0.936084 2.521773 119 V 0.936673 2.462791 120 V 0.944824 2.518720 121 V 0.947757 2.623268 122 V 0.949963 2.672122 123 V 0.954766 2.638906 124 V 0.984267 2.258705 125 V 0.990349 2.596707 126 V 0.999320 2.085915 127 V 1.015117 2.389431 128 V 1.031624 2.540762 129 V 1.076552 2.222603 130 V 1.095237 2.154383 131 V 1.163852 2.310995 132 V 1.180576 2.306534 133 V 1.222128 2.469035 134 V 1.260000 2.591193 135 V 1.260258 2.458678 136 V 1.294928 2.484088 137 V 1.332758 2.489396 138 V 1.387885 2.779473 139 V 1.423452 2.526003 140 V 1.447572 2.567116 141 V 1.484194 2.525729 142 V 1.499773 2.580937 143 V 1.530307 2.646238 144 V 1.548149 2.816654 145 V 1.624421 2.855356 146 V 1.633064 2.758539 147 V 1.639462 2.821401 148 V 1.655580 2.695385 149 V 1.671268 2.875364 150 V 1.689796 2.736857 151 V 1.787740 3.046141 152 V 1.788681 2.996029 153 V 1.817077 2.996154 154 V 1.830431 3.145560 155 V 1.833552 3.085615 156 V 1.862471 3.164823 157 V 1.879529 3.157902 158 V 1.891085 3.171934 159 V 1.891779 3.198581 160 V 1.927463 3.240561 161 V 1.935099 3.191176 162 V 1.939081 3.232822 163 V 1.952990 3.226573 164 V 1.967573 3.278550 165 V 1.978852 3.273692 166 V 1.991648 3.319256 167 V 1.993621 3.349952 168 V 2.003853 3.251205 169 V 2.048716 3.306179 170 V 2.057460 3.465613 171 V 2.070750 3.519854 172 V 2.138039 3.538131 173 V 2.153274 3.577453 174 V 2.184457 3.540463 175 V 2.190799 3.588611 176 V 2.231776 3.574792 177 V 2.242821 3.614435 178 V 2.268067 3.630717 179 V 2.331594 3.663908 180 V 2.342725 3.687466 181 V 2.351827 3.738712 182 V 2.357910 3.657758 183 V 2.368515 3.755360 184 V 2.381778 3.688199 185 V 2.391292 3.751438 186 V 2.404143 3.797320 187 V 2.409131 3.754294 188 V 2.455522 3.818646 189 V 2.498840 3.876925 190 V 2.509448 3.852547 191 V 2.516145 4.044351 192 V 2.580262 4.099900 193 V 2.586469 4.076227 194 V 2.597685 4.207689 195 V 2.633722 3.977099 196 V 2.651497 4.245051 197 V 2.733457 4.401447 198 V 2.743344 4.301543 199 V 2.763443 4.329526 200 V 2.814684 4.534100 201 V 2.890059 4.654675 202 V 2.930367 4.581903 203 V 3.165987 5.048398 204 V 3.306118 5.149946 205 V 4.127667 10.204665 206 V 4.160051 10.268910 207 V 4.198094 10.259006 208 V 4.209784 10.307515 209 V 4.221771 10.282884 210 V 4.304216 10.335749 211 V 4.368970 10.278926 212 V 4.472118 10.370234 213 V 4.478663 10.510895 214 V 4.525101 10.574175 215 V 4.559619 10.376091 216 V 4.744666 10.413585 Total kinetic energy from orbitals= 4.633966455005D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C12H18 Storage needed: 142914 in NPA, 188187 in NBO ( 104852800 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99931 -10.04069 2 C 1 S Val( 2S) 1.03550 -0.22925 3 C 1 S Ryd( 3S) 0.00065 1.42782 4 C 1 S Ryd( 4S) 0.00002 4.28965 5 C 1 px Val( 2p) 1.03319 -0.05855 6 C 1 px Ryd( 3p) 0.00193 0.62069 7 C 1 py Val( 2p) 1.18280 -0.07062 8 C 1 py Ryd( 3p) 0.00192 0.72480 9 C 1 pz Val( 2p) 1.19635 -0.07255 10 C 1 pz Ryd( 3p) 0.00419 0.85133 11 C 1 dxy Ryd( 3d) 0.00054 2.10541 12 C 1 dxz Ryd( 3d) 0.00048 2.09267 13 C 1 dyz Ryd( 3d) 0.00031 1.98483 14 C 1 dx2y2 Ryd( 3d) 0.00099 2.16781 15 C 1 dz2 Ryd( 3d) 0.00126 2.20601 16 C 2 S Cor( 1S) 1.99932 -10.04229 17 C 2 S Val( 2S) 1.03420 -0.22909 18 C 2 S Ryd( 3S) 0.00076 1.45379 19 C 2 S Ryd( 4S) 0.00002 4.29515 20 C 2 px Val( 2p) 1.15710 -0.07103 21 C 2 px Ryd( 3p) 0.00372 0.80734 22 C 2 py Val( 2p) 1.19416 -0.07280 23 C 2 py Ryd( 3p) 0.00232 0.75812 24 C 2 pz Val( 2p) 1.05811 -0.05964 25 C 2 pz Ryd( 3p) 0.00211 0.64697 26 C 2 dxy Ryd( 3d) 0.00044 2.07780 27 C 2 dxz Ryd( 3d) 0.00075 2.09823 28 C 2 dyz Ryd( 3d) 0.00042 1.99108 29 C 2 dx2y2 Ryd( 3d) 0.00113 2.15494 30 C 2 dz2 Ryd( 3d) 0.00085 2.25289 31 C 3 S Cor( 1S) 1.99929 -10.04343 32 C 3 S Val( 2S) 1.02815 -0.22291 33 C 3 S Ryd( 3S) 0.00078 1.53884 34 C 3 S Ryd( 4S) 0.00002 4.29928 35 C 3 px Val( 2p) 1.12475 -0.06239 36 C 3 px Ryd( 3p) 0.00210 0.64759 37 C 3 py Val( 2p) 1.23247 -0.07919 38 C 3 py Ryd( 3p) 0.00191 0.84876 39 C 3 pz Val( 2p) 1.07259 -0.06379 40 C 3 pz Ryd( 3p) 0.00241 0.83461 41 C 3 dxy Ryd( 3d) 0.00094 2.10532 42 C 3 dxz Ryd( 3d) 0.00075 2.22012 43 C 3 dyz Ryd( 3d) 0.00051 1.97306 44 C 3 dx2y2 Ryd( 3d) 0.00067 2.15440 45 C 3 dz2 Ryd( 3d) 0.00078 2.32365 46 C 4 S Cor( 1S) 1.99884 -10.00639 47 C 4 S Val( 2S) 0.84729 -0.07537 48 C 4 S Ryd( 3S) 0.00081 1.14761 49 C 4 S Ryd( 4S) 0.00009 4.12687 50 C 4 px Val( 2p) 1.09312 -0.03065 51 C 4 px Ryd( 3p) 0.00522 1.16563 52 C 4 py Val( 2p) 1.01871 -0.07517 53 C 4 py Ryd( 3p) 0.00258 0.74018 54 C 4 pz Val( 2p) 1.09804 -0.01608 55 C 4 pz Ryd( 3p) 0.00363 1.08872 56 C 4 dxy Ryd( 3d) 0.00069 1.98172 57 C 4 dxz Ryd( 3d) 0.00067 2.55018 58 C 4 dyz Ryd( 3d) 0.00062 2.00058 59 C 4 dx2y2 Ryd( 3d) 0.00039 2.32733 60 C 4 dz2 Ryd( 3d) 0.00067 2.58376 61 C 5 S Cor( 1S) 1.99905 -10.02463 62 C 5 S Val( 2S) 0.94612 -0.14787 63 C 5 S Ryd( 3S) 0.00090 1.08917 64 C 5 S Ryd( 4S) 0.00006 4.18012 65 C 5 px Val( 2p) 1.16235 -0.01924 66 C 5 px Ryd( 3p) 0.00319 0.94963 67 C 5 py Val( 2p) 1.00014 -0.08620 68 C 5 py Ryd( 3p) 0.00190 0.65363 69 C 5 pz Val( 2p) 1.04729 -0.01717 70 C 5 pz Ryd( 3p) 0.00299 0.94844 71 C 5 dxy Ryd( 3d) 0.00049 1.91587 72 C 5 dxz Ryd( 3d) 0.00082 2.40386 73 C 5 dyz Ryd( 3d) 0.00041 1.95864 74 C 5 dx2y2 Ryd( 3d) 0.00059 2.30299 75 C 5 dz2 Ryd( 3d) 0.00058 2.38035 76 C 6 S Cor( 1S) 1.99929 -10.04388 77 C 6 S Val( 2S) 1.03789 -0.22799 78 C 6 S Ryd( 3S) 0.00075 1.45420 79 C 6 S Ryd( 4S) 0.00002 4.31283 80 C 6 px Val( 2p) 1.14173 -0.07098 81 C 6 px Ryd( 3p) 0.00326 0.71344 82 C 6 py Val( 2p) 1.21898 -0.07619 83 C 6 py Ryd( 3p) 0.00203 0.81158 84 C 6 pz Val( 2p) 1.07775 -0.06100 85 C 6 pz Ryd( 3p) 0.00198 0.62581 86 C 6 dxy Ryd( 3d) 0.00084 2.14352 87 C 6 dxz Ryd( 3d) 0.00050 2.12035 88 C 6 dyz Ryd( 3d) 0.00070 1.98522 89 C 6 dx2y2 Ryd( 3d) 0.00074 2.09308 90 C 6 dz2 Ryd( 3d) 0.00095 2.30513 91 H 7 S Val( 1S) 0.75633 0.08469 92 H 7 S Ryd( 2S) 0.00131 0.66952 93 H 8 S Val( 1S) 0.75909 0.08010 94 H 8 S Ryd( 2S) 0.00177 0.68180 95 H 9 S Val( 1S) 0.78346 0.09291 96 H 9 S Ryd( 2S) 0.00128 0.68208 97 C 10 S Cor( 1S) 1.99884 -10.00639 98 C 10 S Val( 2S) 0.84729 -0.07537 99 C 10 S Ryd( 3S) 0.00081 1.14761 100 C 10 S Ryd( 4S) 0.00009 4.12687 101 C 10 px Val( 2p) 1.09312 -0.03065 102 C 10 px Ryd( 3p) 0.00522 1.16563 103 C 10 py Val( 2p) 1.01871 -0.07517 104 C 10 py Ryd( 3p) 0.00258 0.74018 105 C 10 pz Val( 2p) 1.09804 -0.01608 106 C 10 pz Ryd( 3p) 0.00363 1.08872 107 C 10 dxy Ryd( 3d) 0.00069 1.98172 108 C 10 dxz Ryd( 3d) 0.00067 2.55018 109 C 10 dyz Ryd( 3d) 0.00062 2.00058 110 C 10 dx2y2 Ryd( 3d) 0.00039 2.32733 111 C 10 dz2 Ryd( 3d) 0.00067 2.58376 112 C 11 S Cor( 1S) 1.99905 -10.02463 113 C 11 S Val( 2S) 0.94612 -0.14787 114 C 11 S Ryd( 3S) 0.00090 1.08917 115 C 11 S Ryd( 4S) 0.00006 4.18012 116 C 11 px Val( 2p) 1.16235 -0.01924 117 C 11 px Ryd( 3p) 0.00319 0.94963 118 C 11 py Val( 2p) 1.00014 -0.08620 119 C 11 py Ryd( 3p) 0.00190 0.65363 120 C 11 pz Val( 2p) 1.04729 -0.01717 121 C 11 pz Ryd( 3p) 0.00299 0.94844 122 C 11 dxy Ryd( 3d) 0.00049 1.91587 123 C 11 dxz Ryd( 3d) 0.00082 2.40386 124 C 11 dyz Ryd( 3d) 0.00041 1.95864 125 C 11 dx2y2 Ryd( 3d) 0.00059 2.30299 126 C 11 dz2 Ryd( 3d) 0.00058 2.38035 127 C 12 S Cor( 1S) 1.99929 -10.04388 128 C 12 S Val( 2S) 1.03789 -0.22799 129 C 12 S Ryd( 3S) 0.00075 1.45420 130 C 12 S Ryd( 4S) 0.00002 4.31283 131 C 12 px Val( 2p) 1.14173 -0.07098 132 C 12 px Ryd( 3p) 0.00326 0.71344 133 C 12 py Val( 2p) 1.21898 -0.07619 134 C 12 py Ryd( 3p) 0.00203 0.81158 135 C 12 pz Val( 2p) 1.07775 -0.06100 136 C 12 pz Ryd( 3p) 0.00198 0.62581 137 C 12 dxy Ryd( 3d) 0.00084 2.14352 138 C 12 dxz Ryd( 3d) 0.00050 2.12035 139 C 12 dyz Ryd( 3d) 0.00070 1.98522 140 C 12 dx2y2 Ryd( 3d) 0.00074 2.09308 141 C 12 dz2 Ryd( 3d) 0.00095 2.30513 142 C 13 S Cor( 1S) 1.99931 -10.04069 143 C 13 S Val( 2S) 1.03550 -0.22925 144 C 13 S Ryd( 3S) 0.00065 1.42782 145 C 13 S Ryd( 4S) 0.00002 4.28965 146 C 13 px Val( 2p) 1.03319 -0.05855 147 C 13 px Ryd( 3p) 0.00193 0.62069 148 C 13 py Val( 2p) 1.18280 -0.07062 149 C 13 py Ryd( 3p) 0.00192 0.72480 150 C 13 pz Val( 2p) 1.19635 -0.07255 151 C 13 pz Ryd( 3p) 0.00419 0.85133 152 C 13 dxy Ryd( 3d) 0.00054 2.10541 153 C 13 dxz Ryd( 3d) 0.00048 2.09267 154 C 13 dyz Ryd( 3d) 0.00031 1.98483 155 C 13 dx2y2 Ryd( 3d) 0.00099 2.16781 156 C 13 dz2 Ryd( 3d) 0.00126 2.20601 157 C 14 S Cor( 1S) 1.99932 -10.04229 158 C 14 S Val( 2S) 1.03420 -0.22909 159 C 14 S Ryd( 3S) 0.00076 1.45379 160 C 14 S Ryd( 4S) 0.00002 4.29515 161 C 14 px Val( 2p) 1.15710 -0.07103 162 C 14 px Ryd( 3p) 0.00372 0.80734 163 C 14 py Val( 2p) 1.19416 -0.07280 164 C 14 py Ryd( 3p) 0.00232 0.75812 165 C 14 pz Val( 2p) 1.05811 -0.05964 166 C 14 pz Ryd( 3p) 0.00211 0.64697 167 C 14 dxy Ryd( 3d) 0.00044 2.07780 168 C 14 dxz Ryd( 3d) 0.00075 2.09823 169 C 14 dyz Ryd( 3d) 0.00042 1.99108 170 C 14 dx2y2 Ryd( 3d) 0.00113 2.15494 171 C 14 dz2 Ryd( 3d) 0.00085 2.25289 172 C 15 S Cor( 1S) 1.99929 -10.04343 173 C 15 S Val( 2S) 1.02815 -0.22291 174 C 15 S Ryd( 3S) 0.00078 1.53884 175 C 15 S Ryd( 4S) 0.00002 4.29928 176 C 15 px Val( 2p) 1.12475 -0.06239 177 C 15 px Ryd( 3p) 0.00210 0.64759 178 C 15 py Val( 2p) 1.23247 -0.07919 179 C 15 py Ryd( 3p) 0.00191 0.84876 180 C 15 pz Val( 2p) 1.07259 -0.06379 181 C 15 pz Ryd( 3p) 0.00241 0.83461 182 C 15 dxy Ryd( 3d) 0.00094 2.10532 183 C 15 dxz Ryd( 3d) 0.00075 2.22012 184 C 15 dyz Ryd( 3d) 0.00051 1.97306 185 C 15 dx2y2 Ryd( 3d) 0.00067 2.15440 186 C 15 dz2 Ryd( 3d) 0.00078 2.32365 187 H 16 S Val( 1S) 0.75773 0.08531 188 H 16 S Ryd( 2S) 0.00125 0.74012 189 H 17 S Val( 1S) 0.76072 0.07891 190 H 17 S Ryd( 2S) 0.00160 0.70674 191 H 18 S Val( 1S) 0.76957 0.08167 192 H 18 S Ryd( 2S) 0.00162 0.68494 193 H 19 S Val( 1S) 0.76011 0.08769 194 H 19 S Ryd( 2S) 0.00119 0.66276 195 H 20 S Val( 1S) 0.76267 0.08807 196 H 20 S Ryd( 2S) 0.00123 0.66316 197 H 21 S Val( 1S) 0.76884 0.08258 198 H 21 S Ryd( 2S) 0.00163 0.68067 199 H 22 S Val( 1S) 0.75909 0.08010 200 H 22 S Ryd( 2S) 0.00177 0.68180 201 H 23 S Val( 1S) 0.75633 0.08469 202 H 23 S Ryd( 2S) 0.00131 0.66952 203 H 24 S Val( 1S) 0.78346 0.09291 204 H 24 S Ryd( 2S) 0.00128 0.68208 205 H 25 S Val( 1S) 0.75773 0.08531 206 H 25 S Ryd( 2S) 0.00125 0.74012 207 H 26 S Val( 1S) 0.76072 0.07891 208 H 26 S Ryd( 2S) 0.00160 0.70674 209 H 27 S Val( 1S) 0.76011 0.08769 210 H 27 S Ryd( 2S) 0.00119 0.66276 211 H 28 S Val( 1S) 0.76957 0.08167 212 H 28 S Ryd( 2S) 0.00162 0.68494 213 H 29 S Val( 1S) 0.76884 0.08258 214 H 29 S Ryd( 2S) 0.00163 0.68067 215 H 30 S Val( 1S) 0.76267 0.08807 216 H 30 S Ryd( 2S) 0.00123 0.66316 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.45944 1.99931 4.44784 0.01229 6.45944 C 2 -0.45541 1.99932 4.44357 0.01252 6.45541 C 3 -0.46811 1.99929 4.45796 0.01086 6.46811 C 4 -0.07138 1.99884 4.05717 0.01538 6.07138 C 5 -0.16687 1.99905 4.15590 0.01192 6.16687 C 6 -0.48740 1.99929 4.47634 0.01178 6.48740 H 7 0.24235 0.00000 0.75633 0.00131 0.75765 H 8 0.23915 0.00000 0.75909 0.00177 0.76085 H 9 0.21526 0.00000 0.78346 0.00128 0.78474 C 10 -0.07138 1.99884 4.05717 0.01538 6.07138 C 11 -0.16687 1.99905 4.15590 0.01192 6.16687 C 12 -0.48740 1.99929 4.47634 0.01178 6.48740 C 13 -0.45944 1.99931 4.44784 0.01229 6.45944 C 14 -0.45541 1.99932 4.44357 0.01252 6.45541 C 15 -0.46811 1.99929 4.45796 0.01086 6.46811 H 16 0.24103 0.00000 0.75773 0.00125 0.75897 H 17 0.23768 0.00000 0.76072 0.00160 0.76232 H 18 0.22882 0.00000 0.76957 0.00162 0.77118 H 19 0.23870 0.00000 0.76011 0.00119 0.76130 H 20 0.23610 0.00000 0.76267 0.00123 0.76390 H 21 0.22953 0.00000 0.76884 0.00163 0.77047 H 22 0.23915 0.00000 0.75909 0.00177 0.76085 H 23 0.24235 0.00000 0.75633 0.00131 0.75765 H 24 0.21526 0.00000 0.78346 0.00128 0.78474 H 25 0.24103 0.00000 0.75773 0.00125 0.75897 H 26 0.23768 0.00000 0.76072 0.00160 0.76232 H 27 0.23870 0.00000 0.76011 0.00119 0.76130 H 28 0.22882 0.00000 0.76957 0.00162 0.77118 H 29 0.22953 0.00000 0.76884 0.00163 0.77047 H 30 0.23610 0.00000 0.76267 0.00123 0.76390 ======================================================================= * Total * -0.00000 23.99019 65.83459 0.17522 90.00000 Natural Population -------------------------------------------------------- Core 23.99019 ( 99.9591% of 24) Valence 65.83459 ( 99.7494% of 66) Natural Minimal Basis 89.82478 ( 99.8053% of 90) Natural Rydberg Basis 0.17522 ( 0.1947% of 90) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 2 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 3 [core]2S( 1.03)2p( 3.43)3p( 0.01) C 4 [core]2S( 0.85)2p( 3.21)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.21)3p( 0.01) C 6 [core]2S( 1.04)2p( 3.44)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.78) C 10 [core]2S( 0.85)2p( 3.21)3p( 0.01) C 11 [core]2S( 0.95)2p( 3.21)3p( 0.01) C 12 [core]2S( 1.04)2p( 3.44)3p( 0.01) C 13 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 14 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 15 [core]2S( 1.03)2p( 3.43)3p( 0.01) H 16 1S( 0.76) H 17 1S( 0.76) H 18 1S( 0.77) H 19 1S( 0.76) H 20 1S( 0.76) H 21 1S( 0.77) H 22 1S( 0.76) H 23 1S( 0.76) H 24 1S( 0.78) H 25 1S( 0.76) H 26 1S( 0.76) H 27 1S( 0.76) H 28 1S( 0.77) H 29 1S( 0.77) H 30 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 87.35339 2.64661 12 31 0 2 2 2 0.74 2(2) 1.90 87.35339 2.64661 12 31 0 2 2 2 0.74 3(1) 1.80 89.07982 0.92018 12 33 0 0 0 2 0.14 4(2) 1.80 89.07982 0.92018 12 33 0 0 0 2 0.14 5(1) 1.70 89.07982 0.92018 12 33 0 0 0 2 0.14 6(2) 1.70 89.07982 0.92018 12 33 0 0 0 2 0.14 7(1) 1.60 89.07982 0.92018 12 33 0 0 0 2 0.14 8(2) 1.60 89.07982 0.92018 12 33 0 0 0 2 0.14 9(1) 1.50 89.07982 0.92018 12 33 0 0 0 2 0.14 10(2) 1.50 89.07982 0.92018 12 33 0 0 0 2 0.14 11(1) 1.80 89.07982 0.92018 12 33 0 0 0 2 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 10 -------------------------------------------------------- Core 23.99021 ( 99.959% of 24) Valence Lewis 65.08961 ( 98.621% of 66) ================== ============================ Total Lewis 89.07982 ( 98.978% of 90) ----------------------------------------------------- Valence non-Lewis 0.79126 ( 0.879% of 90) Rydberg non-Lewis 0.12892 ( 0.143% of 90) ================== ============================ Total non-Lewis 0.92018 ( 1.022% of 90) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98522) BD ( 1) C 1 - C 2 ( 49.98%) 0.7070* C 1 s( 26.79%)p 2.73( 73.16%)d 0.00( 0.04%) 0.0002 0.5176 -0.0061 0.0015 0.6775 0.0203 -0.4080 -0.0014 0.3246 -0.0198 -0.0136 0.0115 -0.0080 0.0052 -0.0046 ( 50.02%) 0.7073* C 2 s( 26.84%)p 2.72( 73.12%)d 0.00( 0.04%) 0.0002 0.5180 -0.0059 0.0015 -0.6465 0.0078 0.4174 0.0071 -0.3718 -0.0269 -0.0138 0.0107 -0.0069 0.0061 -0.0058 2. (1.98382) BD ( 1) C 1 - C 6 ( 49.66%) 0.7047* C 1 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.04%) 0.0002 0.5172 -0.0085 0.0014 -0.7306 -0.0225 -0.2898 0.0026 0.3369 -0.0160 0.0116 -0.0131 -0.0063 0.0092 -0.0041 ( 50.34%) 0.7095* C 6 s( 27.50%)p 2.63( 72.46%)d 0.00( 0.04%) 0.0002 0.5244 -0.0064 0.0015 0.7124 -0.0077 0.2987 0.0112 -0.3566 -0.0214 0.0106 -0.0112 -0.0047 0.0098 -0.0053 3. (1.98126) BD ( 1) C 1 - H 29 ( 61.67%) 0.7853* C 1 s( 23.13%)p 3.32( 76.80%)d 0.00( 0.07%) -0.0001 0.4809 0.0092 -0.0012 0.0732 -0.0015 0.8584 -0.0024 0.1587 -0.0239 0.0038 0.0009 0.0093 -0.0210 -0.0113 ( 38.33%) 0.6191* H 29 s(100.00%) 1.0000 0.0030 4. (1.98304) BD ( 1) C 1 - H 30 ( 61.92%) 0.7869* C 1 s( 23.28%)p 3.29( 76.66%)d 0.00( 0.06%) 0.0001 -0.4825 -0.0025 0.0013 0.0168 -0.0026 0.1077 -0.0174 0.8685 -0.0127 -0.0001 -0.0011 -0.0062 0.0007 -0.0246 ( 38.08%) 0.6171* H 30 s(100.00%) -1.0000 -0.0019 5. (1.98469) BD ( 1) C 2 - C 3 ( 49.41%) 0.7030* C 2 s( 27.00%)p 2.70( 72.95%)d 0.00( 0.05%) -0.0002 -0.5195 0.0103 -0.0011 -0.0379 -0.0250 -0.1605 0.0013 -0.8376 -0.0110 0.0000 0.0010 -0.0080 0.0007 -0.0197 ( 50.59%) 0.7112* C 3 s( 27.56%)p 2.63( 72.40%)d 0.00( 0.04%) -0.0002 -0.5249 0.0099 -0.0013 0.0671 -0.0206 0.1598 0.0075 0.8328 0.0025 -0.0001 -0.0021 -0.0069 0.0009 -0.0181 6. (1.98243) BD ( 1) C 2 - H 27 ( 62.01%) 0.7875* C 2 s( 23.25%)p 3.30( 76.68%)d 0.00( 0.07%) -0.0001 0.4822 0.0030 -0.0012 0.7542 -0.0114 0.2345 -0.0180 -0.3776 0.0005 0.0105 -0.0166 -0.0052 0.0143 -0.0058 ( 37.99%) 0.6164* H 27 s(100.00%) 1.0000 0.0017 7. (1.98138) BD ( 1) C 2 - H 28 ( 61.64%) 0.7851* C 2 s( 22.87%)p 3.37( 77.06%)d 0.00( 0.07%) 0.0001 -0.4781 -0.0099 0.0011 0.1004 -0.0206 0.8625 -0.0056 0.1269 0.0100 -0.0061 -0.0010 -0.0060 0.0212 0.0124 ( 38.36%) 0.6194* H 28 s(100.00%) -1.0000 -0.0030 8. (1.97130) BD ( 1) C 3 - C 4 ( 49.59%) 0.7042* C 3 s( 27.73%)p 2.60( 72.22%)d 0.00( 0.05%) 0.0002 0.5265 -0.0073 0.0011 -0.7420 -0.0017 -0.0787 -0.0033 0.4067 0.0047 0.0022 -0.0170 -0.0013 0.0135 -0.0032 ( 50.41%) 0.7100* C 4 s( 28.38%)p 2.52( 71.59%)d 0.00( 0.03%) -0.0003 0.5326 0.0101 -0.0019 0.7373 -0.0103 0.0586 0.0001 -0.4106 0.0127 0.0024 -0.0110 -0.0011 0.0134 -0.0013 9. (1.97488) BD ( 1) C 3 - H 25 ( 62.07%) 0.7879* C 3 s( 22.55%)p 3.43( 77.38%)d 0.00( 0.07%) -0.0001 0.4749 0.0052 -0.0011 0.5898 0.0036 -0.5466 0.0113 0.3563 -0.0083 -0.0185 0.0112 -0.0112 0.0010 -0.0076 ( 37.93%) 0.6158* H 25 s(100.00%) 1.0000 0.0019 10. (1.97210) BD ( 1) C 3 - H 26 ( 61.97%) 0.7872* C 3 s( 22.15%)p 3.51( 77.78%)d 0.00( 0.07%) -0.0001 0.4706 0.0086 -0.0008 0.3097 0.0128 0.8176 -0.0058 0.1148 0.0006 0.0129 0.0024 0.0064 -0.0174 -0.0124 ( 38.03%) 0.6167* H 26 s(100.00%) 1.0000 0.0031 11. (1.97410) BD ( 1) C 4 - C 5 ( 51.72%) 0.7192* C 4 s( 35.38%)p 1.83( 64.59%)d 0.00( 0.03%) -0.0002 0.5948 -0.0059 -0.0001 -0.6714 -0.0128 -0.0415 -0.0008 -0.4396 -0.0024 0.0010 0.0124 0.0004 0.0111 -0.0012 ( 48.28%) 0.6948* C 5 s( 39.12%)p 1.56( 60.84%)d 0.00( 0.04%) 0.0001 0.6253 -0.0103 0.0043 0.6504 0.0066 0.0275 -0.0018 0.4293 0.0154 0.0011 0.0154 0.0006 0.0125 -0.0005 12. (1.88197) BD ( 2) C 4 - C 5 ( 50.56%) 0.7110* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 -0.0005 -0.0002 0.0002 -0.0711 0.0015 0.9971 -0.0106 0.0138 -0.0017 -0.0208 0.0001 -0.0070 0.0024 -0.0006 ( 49.44%) 0.7032* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0048 0.0018 0.0004 -0.0736 0.0005 0.9961 -0.0086 0.0406 0.0010 0.0214 -0.0004 0.0121 -0.0025 0.0006 13. (1.96813) BD ( 1) C 4 - C 10 ( 50.00%) 0.7071* C 4 s( 36.20%)p 1.76( 63.75%)d 0.00( 0.04%) -0.0000 0.6017 -0.0052 0.0020 0.0109 0.0026 -0.0100 -0.0011 0.7983 0.0016 0.0004 0.0007 0.0002 0.0014 0.0202 ( 50.00%) 0.7071* C 10 s( 36.20%)p 1.76( 63.75%)d 0.00( 0.04%) -0.0000 0.6017 -0.0052 0.0020 0.0109 0.0026 -0.0100 -0.0011 -0.7983 -0.0016 0.0004 -0.0007 -0.0002 0.0014 0.0202 14. (1.98240) BD ( 1) C 5 - C 6 ( 49.25%) 0.7018* C 5 s( 32.58%)p 2.07( 67.38%)d 0.00( 0.04%) -0.0001 0.5708 -0.0039 -0.0010 -0.0086 -0.0266 0.0300 -0.0023 -0.8198 -0.0049 0.0002 -0.0004 -0.0015 0.0019 0.0192 ( 50.75%) 0.7124* C 6 s( 27.31%)p 2.66( 72.64%)d 0.00( 0.05%) 0.0002 0.5224 -0.0112 0.0006 0.0539 -0.0223 -0.0305 -0.0032 0.8496 0.0140 -0.0002 0.0039 -0.0017 -0.0004 0.0218 15. (1.97871) BD ( 1) C 5 - H 9 ( 60.89%) 0.7803* C 5 s( 28.28%)p 2.53( 71.66%)d 0.00( 0.06%) 0.0003 -0.5316 -0.0108 0.0028 0.7552 -0.0056 0.0737 -0.0009 -0.3751 0.0089 -0.0039 0.0156 0.0017 -0.0177 0.0056 ( 39.11%) 0.6254* H 9 s(100.00%) -1.0000 -0.0025 16. (1.97487) BD ( 1) C 6 - H 7 ( 62.15%) 0.7883* C 6 s( 22.61%)p 3.42( 77.32%)d 0.00( 0.06%) 0.0001 -0.4755 -0.0053 0.0011 0.6785 -0.0066 -0.5093 0.0161 0.2306 0.0033 0.0201 -0.0086 0.0056 -0.0054 0.0104 ( 37.85%) 0.6153* H 7 s(100.00%) -1.0000 -0.0022 17. (1.96855) BD ( 1) C 6 - H 8 ( 62.06%) 0.7878* C 6 s( 22.56%)p 3.43( 77.37%)d 0.00( 0.07%) 0.0001 -0.4749 -0.0090 0.0007 0.1672 0.0121 0.8058 -0.0111 0.3102 0.0045 -0.0077 -0.0025 -0.0123 0.0186 0.0094 ( 37.94%) 0.6159* H 8 s(100.00%) -1.0000 -0.0038 18. (1.97410) BD ( 1) C 10 - C 11 ( 51.72%) 0.7192* C 10 s( 35.38%)p 1.83( 64.59%)d 0.00( 0.03%) -0.0002 0.5948 -0.0059 -0.0001 -0.6714 -0.0128 -0.0415 -0.0008 0.4396 0.0024 0.0010 -0.0124 -0.0004 0.0111 -0.0012 ( 48.28%) 0.6948* C 11 s( 39.12%)p 1.56( 60.84%)d 0.00( 0.04%) 0.0001 0.6253 -0.0103 0.0043 0.6504 0.0066 0.0275 -0.0018 -0.4293 -0.0154 0.0011 -0.0154 -0.0006 0.0125 -0.0005 19. (1.88197) BD ( 2) C 10 - C 11 ( 50.56%) 0.7110* C 10 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 -0.0005 -0.0002 0.0002 -0.0711 0.0015 0.9971 -0.0106 -0.0138 0.0017 -0.0208 -0.0001 0.0070 0.0024 -0.0006 ( 49.44%) 0.7032* C 11 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0048 0.0018 0.0004 -0.0736 0.0005 0.9961 -0.0086 -0.0406 -0.0010 0.0214 0.0004 -0.0121 -0.0025 0.0006 20. (1.97130) BD ( 1) C 10 - C 15 ( 50.41%) 0.7100* C 10 s( 28.38%)p 2.52( 71.59%)d 0.00( 0.03%) -0.0003 0.5326 0.0101 -0.0019 0.7373 -0.0103 0.0586 0.0001 0.4106 -0.0127 0.0024 0.0110 0.0011 0.0134 -0.0013 ( 49.59%) 0.7042* C 15 s( 27.73%)p 2.60( 72.22%)d 0.00( 0.05%) 0.0002 0.5265 -0.0073 0.0011 -0.7420 -0.0017 -0.0787 -0.0033 -0.4067 -0.0047 0.0022 0.0170 0.0013 0.0135 -0.0032 21. (1.98240) BD ( 1) C 11 - C 12 ( 49.25%) 0.7018* C 11 s( 32.58%)p 2.07( 67.38%)d 0.00( 0.04%) -0.0001 0.5708 -0.0039 -0.0010 -0.0086 -0.0266 0.0300 -0.0023 0.8198 0.0049 0.0002 0.0004 0.0015 0.0019 0.0192 ( 50.75%) 0.7124* C 12 s( 27.31%)p 2.66( 72.64%)d 0.00( 0.05%) 0.0002 0.5224 -0.0112 0.0006 0.0539 -0.0223 -0.0305 -0.0032 -0.8496 -0.0140 -0.0002 -0.0039 0.0017 -0.0004 0.0218 22. (1.97871) BD ( 1) C 11 - H 24 ( 60.89%) 0.7803* C 11 s( 28.28%)p 2.53( 71.66%)d 0.00( 0.06%) 0.0003 -0.5316 -0.0108 0.0028 0.7552 -0.0056 0.0737 -0.0009 0.3751 -0.0089 -0.0039 -0.0156 -0.0017 -0.0177 0.0056 ( 39.11%) 0.6254* H 24 s(100.00%) -1.0000 -0.0025 23. (1.98382) BD ( 1) C 12 - C 13 ( 50.34%) 0.7095* C 12 s( 27.50%)p 2.63( 72.46%)d 0.00( 0.04%) 0.0002 0.5244 -0.0064 0.0015 0.7124 -0.0077 0.2987 0.0112 0.3566 0.0214 0.0106 0.0112 0.0047 0.0098 -0.0053 ( 49.66%) 0.7047* C 13 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.04%) 0.0002 0.5172 -0.0085 0.0014 -0.7306 -0.0225 -0.2898 0.0026 -0.3369 0.0160 0.0116 0.0131 0.0063 0.0092 -0.0041 24. (1.96855) BD ( 1) C 12 - H 22 ( 62.06%) 0.7878* C 12 s( 22.56%)p 3.43( 77.37%)d 0.00( 0.07%) 0.0001 -0.4749 -0.0090 0.0007 0.1672 0.0121 0.8058 -0.0111 -0.3102 -0.0045 -0.0077 0.0025 0.0123 0.0186 0.0094 ( 37.94%) 0.6159* H 22 s(100.00%) -1.0000 -0.0038 25. (1.97487) BD ( 1) C 12 - H 23 ( 62.15%) 0.7883* C 12 s( 22.61%)p 3.42( 77.32%)d 0.00( 0.06%) 0.0001 -0.4755 -0.0053 0.0011 0.6785 -0.0066 -0.5093 0.0161 -0.2306 -0.0033 0.0201 0.0086 -0.0056 -0.0054 0.0104 ( 37.85%) 0.6153* H 23 s(100.00%) -1.0000 -0.0022 26. (1.98522) BD ( 1) C 13 - C 14 ( 49.98%) 0.7070* C 13 s( 26.79%)p 2.73( 73.16%)d 0.00( 0.04%) 0.0002 0.5176 -0.0061 0.0015 0.6775 0.0203 -0.4080 -0.0014 -0.3246 0.0198 -0.0136 -0.0115 0.0080 0.0052 -0.0046 ( 50.02%) 0.7073* C 14 s( 26.84%)p 2.72( 73.12%)d 0.00( 0.04%) 0.0002 0.5180 -0.0059 0.0015 -0.6465 0.0078 0.4174 0.0071 0.3718 0.0269 -0.0138 -0.0107 0.0069 0.0061 -0.0058 27. (1.98304) BD ( 1) C 13 - H 20 ( 61.92%) 0.7869* C 13 s( 23.28%)p 3.29( 76.66%)d 0.00( 0.06%) -0.0001 0.4825 0.0025 -0.0013 -0.0168 0.0026 -0.1077 0.0174 0.8685 -0.0127 0.0001 -0.0011 -0.0062 -0.0007 0.0246 ( 38.08%) 0.6171* H 20 s(100.00%) 1.0000 0.0019 28. (1.98126) BD ( 1) C 13 - H 21 ( 61.67%) 0.7853* C 13 s( 23.13%)p 3.32( 76.80%)d 0.00( 0.07%) -0.0001 0.4809 0.0092 -0.0012 0.0732 -0.0015 0.8584 -0.0024 -0.1587 0.0239 0.0038 -0.0009 -0.0093 -0.0210 -0.0113 ( 38.33%) 0.6191* H 21 s(100.00%) 1.0000 0.0030 29. (1.98469) BD ( 1) C 14 - C 15 ( 49.41%) 0.7030* C 14 s( 27.00%)p 2.70( 72.95%)d 0.00( 0.05%) -0.0002 -0.5195 0.0103 -0.0011 -0.0379 -0.0250 -0.1605 0.0013 0.8376 0.0110 0.0000 -0.0010 0.0080 0.0007 -0.0197 ( 50.59%) 0.7112* C 15 s( 27.56%)p 2.63( 72.40%)d 0.00( 0.04%) -0.0002 -0.5249 0.0099 -0.0013 0.0671 -0.0206 0.1598 0.0075 -0.8328 -0.0025 -0.0001 0.0021 0.0069 0.0009 -0.0181 30. (1.98138) BD ( 1) C 14 - H 18 ( 61.64%) 0.7851* C 14 s( 22.87%)p 3.37( 77.06%)d 0.00( 0.07%) 0.0001 -0.4781 -0.0099 0.0011 0.1004 -0.0206 0.8625 -0.0056 -0.1269 -0.0100 -0.0061 0.0010 0.0060 0.0212 0.0124 ( 38.36%) 0.6194* H 18 s(100.00%) -1.0000 -0.0030 31. (1.98243) BD ( 1) C 14 - H 19 ( 62.01%) 0.7875* C 14 s( 23.25%)p 3.30( 76.68%)d 0.00( 0.07%) -0.0001 0.4822 0.0030 -0.0012 0.7542 -0.0114 0.2345 -0.0180 0.3776 -0.0005 0.0105 0.0166 0.0052 0.0143 -0.0058 ( 37.99%) 0.6164* H 19 s(100.00%) 1.0000 0.0017 32. (1.97488) BD ( 1) C 15 - H 16 ( 62.07%) 0.7879* C 15 s( 22.55%)p 3.43( 77.38%)d 0.00( 0.07%) -0.0001 0.4749 0.0052 -0.0011 0.5898 0.0036 -0.5466 0.0113 -0.3563 0.0083 -0.0185 -0.0112 0.0112 0.0010 -0.0076 ( 37.93%) 0.6158* H 16 s(100.00%) 1.0000 0.0019 33. (1.97210) BD ( 1) C 15 - H 17 ( 61.97%) 0.7872* C 15 s( 22.15%)p 3.51( 77.78%)d 0.00( 0.07%) -0.0001 0.4706 0.0086 -0.0008 0.3097 0.0128 0.8176 -0.0058 -0.1148 -0.0006 0.0129 -0.0024 -0.0064 -0.0174 -0.0124 ( 38.03%) 0.6167* H 17 s(100.00%) 1.0000 0.0031 34. (1.99931) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 35. (1.99932) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 -0.0000 -0.0002 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 36. (1.99929) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0003 -0.0000 0.0001 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 37. (1.99884) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 38. (1.99906) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 39. (1.99929) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 0.0000 -0.0001 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 40. (1.99884) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99906) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 42. (1.99929) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 0.0000 -0.0001 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 43. (1.99931) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 44. (1.99932) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 -0.0000 -0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 45. (1.99929) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0003 -0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 46. (0.00385) RY*( 1) C 1 s( 2.98%)p29.78( 88.70%)d 2.79( 8.32%) 0.0000 -0.0152 0.1718 0.0055 -0.0023 -0.1017 -0.0175 -0.4698 -0.0343 -0.8090 0.0220 -0.0102 0.0339 -0.1143 -0.2616 47. (0.00132) RY*( 2) C 1 s( 2.69%)p27.03( 72.61%)d 9.19( 24.70%) -0.0000 0.0152 0.1590 0.0367 -0.0008 -0.0279 -0.0084 -0.7159 0.0063 0.4612 0.0762 -0.0065 -0.1198 -0.4481 0.1612 48. (0.00105) RY*( 3) C 1 s( 0.18%)p99.99( 94.17%)d31.59( 5.65%) -0.0000 -0.0004 0.0419 0.0057 0.0250 -0.9612 -0.0029 0.1206 0.0012 0.0512 -0.2176 0.0160 -0.0149 -0.0831 0.0416 49. (0.00042) RY*( 4) C 1 s( 64.48%)p 0.19( 12.18%)d 0.36( 23.34%) -0.0000 -0.0055 0.8023 0.0341 -0.0023 0.0709 -0.0087 0.3127 0.0163 -0.1366 0.1333 0.0401 -0.1057 -0.1543 0.4231 50. (0.00024) RY*( 5) C 1 s( 2.56%)p 0.67( 1.72%)d37.32( 95.71%) -0.0000 0.0019 0.1558 0.0371 -0.0010 0.1268 0.0010 -0.0113 0.0000 0.0319 -0.5908 -0.7784 0.0260 -0.0081 -0.0373 51. (0.00010) RY*( 6) C 1 s( 1.50%)p 2.45( 3.68%)d63.12( 94.81%) 52. (0.00010) RY*( 7) C 1 s( 24.05%)p 0.56( 13.43%)d 2.60( 62.52%) -0.0000 0.0107 0.3947 0.2908 0.0041 -0.0860 0.0106 -0.2795 -0.0033 0.2205 0.0335 0.0706 0.0622 0.7572 -0.2048 53. (0.00001) RY*( 8) C 1 s( 0.67%)p 0.63( 0.42%)d99.99( 98.91%) 54. (0.00002) RY*( 9) C 1 s( 10.20%)p 1.09( 11.08%)d 7.72( 78.72%) 55. (0.00000) RY*(10) C 1 s( 90.73%)p 0.02( 2.17%)d 0.08( 7.09%) 56. (0.00388) RY*( 1) C 2 s( 2.45%)p36.62( 89.76%)d 3.18( 7.79%) 0.0000 -0.0158 0.1555 0.0084 0.0297 0.7261 0.0212 0.5751 -0.0121 -0.1953 -0.0252 0.1264 0.0558 -0.2405 -0.0178 57. (0.00137) RY*( 2) C 2 s( 3.13%)p22.87( 71.57%)d 8.09( 25.30%) -0.0000 0.0147 0.1736 0.0307 -0.0061 -0.4766 0.0076 0.6355 0.0065 0.2907 -0.0215 -0.3346 0.2317 -0.1442 -0.2571 58. (0.00111) RY*( 3) C 2 s( 0.41%)p99.99( 94.45%)d12.56( 5.14%) 0.0000 -0.0028 0.0631 -0.0104 0.0125 -0.3679 -0.0035 0.1427 0.0213 -0.8878 0.1154 0.0408 0.1428 0.0253 0.1240 59. (0.00049) RY*( 4) C 2 s( 73.55%)p 0.15( 11.02%)d 0.21( 15.43%) -0.0000 -0.0037 0.8569 0.0348 -0.0140 0.1336 0.0074 -0.2954 0.0096 -0.0687 -0.0236 -0.3682 -0.0059 0.1191 -0.0632 60. (0.00026) RY*( 5) C 2 s( 0.41%)p 7.41( 3.02%)d99.99( 96.57%) 0.0000 0.0041 0.0534 0.0347 0.0043 -0.1546 -0.0015 0.0756 -0.0015 -0.0241 -0.2857 -0.1870 -0.6533 -0.4825 0.4352 61. (0.00011) RY*( 6) C 2 s( 0.29%)p14.67( 4.22%)d99.99( 95.49%) 0.0000 0.0012 0.0037 0.0535 -0.0136 0.0585 0.0004 0.0249 -0.0267 0.1931 0.4024 -0.1942 0.3979 -0.0256 0.7722 62. (0.00008) RY*( 7) C 2 s( 21.09%)p 0.63( 13.29%)d 3.11( 65.61%) 63. (0.00002) RY*( 8) C 2 s( 9.82%)p 0.98( 9.60%)d 8.21( 80.58%) 64. (0.00001) RY*( 9) C 2 s( 0.09%)p 6.70( 0.61%)d99.99( 99.30%) 65. (0.00000) RY*(10) C 2 s( 88.80%)p 0.03( 2.63%)d 0.10( 8.56%) 66. (0.00325) RY*( 1) C 3 s( 1.23%)p73.91( 90.84%)d 6.45( 7.93%) 0.0000 -0.0076 0.1103 0.0088 0.0085 0.4457 -0.0158 -0.4785 0.0123 0.6931 0.0567 -0.1645 0.1647 -0.1276 0.0747 67. (0.00178) RY*( 2) C 3 s( 10.31%)p 7.64( 78.77%)d 1.06( 10.92%) -0.0000 -0.0039 0.3202 0.0238 -0.0045 0.0506 -0.0134 -0.6708 0.0020 -0.5787 0.1535 0.0194 0.1580 -0.0630 -0.2375 68. (0.00135) RY*( 3) C 3 s( 3.99%)p20.05( 79.95%)d 4.03( 16.06%) -0.0000 -0.0132 0.1992 0.0054 -0.0051 0.7662 0.0057 0.3188 0.0066 -0.3326 -0.1722 -0.3077 -0.0854 0.1247 0.1159 69. (0.00040) RY*( 4) C 3 s( 10.16%)p 0.17( 1.68%)d 8.68( 88.16%) -0.0000 0.0017 0.3187 0.0043 -0.0113 -0.1018 0.0126 0.0073 -0.0048 0.0778 -0.8032 0.2389 0.3996 0.1225 -0.0689 70. (0.00029) RY*( 5) C 3 s( 64.62%)p 0.10( 6.50%)d 0.45( 28.88%) -0.0000 0.0057 0.8012 0.0653 -0.0147 -0.1011 -0.0042 0.1775 -0.0072 0.1514 0.2187 0.2722 -0.3570 -0.1251 0.1543 71. (0.00009) RY*( 6) C 3 s( 7.72%)p 2.19( 16.87%)d 9.77( 75.41%) 72. (0.00006) RY*( 7) C 3 s( 2.99%)p 3.23( 9.64%)d29.23( 87.37%) 73. (0.00004) RY*( 8) C 3 s( 4.51%)p 3.03( 13.66%)d18.15( 81.83%) 74. (0.00001) RY*( 9) C 3 s( 2.75%)p 0.38( 1.04%)d35.04( 96.21%) 75. (0.00001) RY*(10) C 3 s( 91.74%)p 0.01( 1.26%)d 0.08( 7.00%) 76. (0.00554) RY*( 1) C 4 s( 0.61%)p99.99( 93.32%)d 9.98( 6.07%) 0.0000 0.0122 0.0770 0.0011 0.0053 0.9261 -0.0017 0.0049 -0.0130 -0.2743 -0.0305 0.2294 0.0030 -0.0538 0.0652 77. (0.00363) RY*( 2) C 4 s( 2.47%)p37.30( 92.11%)d 2.20( 5.42%) 0.0000 -0.0020 0.1561 0.0181 -0.0118 0.2635 0.0032 0.1632 0.0048 0.9082 0.0593 0.0522 0.0351 0.0989 -0.1923 78. (0.00312) RY*( 3) C 4 s( 0.12%)p99.99( 84.77%)d99.99( 15.11%) 0.0000 0.0016 0.0321 0.0121 -0.0000 -0.0570 0.0176 0.9042 -0.0002 -0.1633 0.3076 0.0118 0.2182 -0.0845 0.0402 79. (0.00063) RY*( 4) C 4 s( 60.17%)p 0.04( 2.36%)d 0.62( 37.47%) 0.0000 0.0007 0.7745 0.0433 -0.0077 -0.0953 -0.0020 0.0561 0.0059 -0.1061 0.1046 0.0239 -0.6018 -0.0130 -0.0287 80. (0.00047) RY*( 5) C 4 s( 36.40%)p 0.07( 2.62%)d 1.68( 60.98%) 0.0000 0.0001 0.6021 -0.0380 -0.0071 -0.0473 -0.0014 -0.1341 0.0036 -0.0768 -0.2149 -0.1251 0.7359 0.0777 0.0187 81. (0.00019) RY*( 6) C 4 s( 0.08%)p61.99( 4.88%)d99.99( 95.04%) 0.0000 -0.0016 0.0204 0.0192 -0.0118 0.1361 0.0009 -0.0091 -0.0159 0.1727 0.0410 -0.6109 -0.0690 -0.2962 0.6950 82. (0.00012) RY*( 7) C 4 s( 51.17%)p 0.05( 2.80%)d 0.90( 46.03%) -0.0000 -0.0002 0.0258 0.7149 0.0087 -0.1352 -0.0021 0.0057 -0.0075 0.0979 -0.2168 0.4638 0.0654 -0.3582 0.2561 83. (0.00005) RY*( 8) C 4 s( 0.29%)p46.05( 13.34%)d99.99( 86.37%) 84. (0.00005) RY*( 9) C 4 s( 36.03%)p 0.10( 3.59%)d 1.68( 60.39%) 85. (0.00001) RY*(10) C 4 s( 12.70%)p 0.03( 0.32%)d 6.85( 86.98%) 86. (0.00389) RY*( 1) C 5 s( 0.34%)p99.99( 91.49%)d24.33( 8.17%) -0.0000 0.0065 0.0572 0.0065 0.0182 0.6382 0.0031 0.1226 -0.0163 -0.7014 0.0382 -0.1982 -0.0264 0.1078 -0.1692 87. (0.00223) RY*( 2) C 5 s( 14.12%)p 5.69( 80.30%)d 0.40( 5.58%) -0.0000 -0.0023 0.3742 0.0345 0.0113 -0.4225 -0.0086 -0.6331 0.0124 -0.4725 0.0566 0.0811 0.2018 0.0126 -0.0718 88. (0.00186) RY*( 3) C 5 s( 4.17%)p20.78( 86.54%)d 2.23( 9.30%) -0.0000 -0.0020 0.2041 -0.0028 0.0075 -0.5291 0.0118 0.6754 0.0146 -0.3589 -0.1189 0.1204 -0.2442 0.0449 -0.0516 89. (0.00036) RY*( 4) C 5 s( 72.61%)p 0.20( 14.26%)d 0.18( 13.13%) -0.0000 0.0033 0.8461 0.1014 0.0144 0.1564 -0.0021 0.1304 -0.0078 0.3176 0.0948 -0.3420 0.0285 -0.0219 0.0636 90. (0.00019) RY*( 5) C 5 s( 1.85%)p 6.27( 11.59%)d46.81( 86.56%) 0.0000 -0.0007 0.1170 0.0694 -0.0022 0.0977 0.0161 -0.3154 -0.0053 0.0812 -0.4147 0.0917 -0.8045 0.1226 -0.1514 91. (0.00011) RY*( 6) C 5 s( 9.43%)p 0.78( 7.38%)d 8.82( 83.19%) 0.0000 0.0056 0.1815 0.2477 -0.0144 0.2061 -0.0014 0.1021 -0.0182 0.1427 -0.0589 0.6941 0.2578 0.0096 -0.5293 92. (0.00008) RY*( 7) C 5 s( 12.17%)p 0.46( 5.58%)d 6.76( 82.25%) 93. (0.00001) RY*( 8) C 5 s( 0.22%)p 0.73( 0.16%)d99.99( 99.63%) 94. (0.00001) RY*( 9) C 5 s( 0.93%)p 1.19( 1.10%)d99.99( 97.97%) 95. (0.00002) RY*(10) C 5 s( 84.19%)p 0.02( 1.77%)d 0.17( 14.03%) 96. (0.00331) RY*( 1) C 6 s( 0.66%)p99.99( 90.32%)d13.66( 9.02%) 0.0000 -0.0154 0.0782 0.0161 -0.0186 -0.8377 0.0218 0.4421 -0.0094 0.0713 0.1789 -0.1633 -0.0318 -0.1710 0.0358 97. (0.00163) RY*( 2) C 6 s( 13.95%)p 5.74( 80.07%)d 0.43( 5.98%) 0.0000 0.0014 0.3735 0.0076 -0.0098 0.3407 0.0091 0.5963 0.0237 -0.5729 0.1245 0.1169 0.0101 -0.1656 0.0556 98. (0.00145) RY*( 3) C 6 s( 0.07%)p99.99( 76.23%)d99.99( 23.71%) 0.0000 0.0089 -0.0147 0.0191 0.0064 0.2733 0.0145 0.4343 -0.0027 0.7062 0.1556 0.2637 0.2561 -0.1152 -0.2539 99. (0.00046) RY*( 4) C 6 s( 2.18%)p 1.00( 2.19%)d43.85( 95.63%) -0.0000 0.0007 0.1476 0.0042 0.0072 0.0038 -0.0118 0.0468 0.0017 0.1397 -0.0747 0.2611 -0.9090 0.0185 -0.2363 100. (0.00028) RY*( 5) C 6 s( 72.90%)p 0.14( 10.39%)d 0.23( 16.71%) -0.0000 0.0004 0.8498 0.0823 0.0169 -0.1543 0.0013 -0.2625 0.0086 0.1043 -0.1269 0.0894 0.2353 0.2087 -0.2099 101. (0.00011) RY*( 6) C 6 s( 3.39%)p 1.95( 6.61%)d26.59( 90.00%) 0.0000 0.0014 0.1764 0.0523 0.0121 -0.0107 0.0082 -0.1613 -0.0240 0.1981 -0.0981 0.3516 -0.0410 -0.4723 0.7362 102. (0.00004) RY*( 7) C 6 s( 15.41%)p 1.12( 17.27%)d 4.37( 67.32%) 103. (0.00001) RY*( 8) C 6 s( 2.37%)p 3.08( 7.29%)d38.19( 90.34%) 104. (0.00001) RY*( 9) C 6 s( 3.02%)p 2.20( 6.63%)d29.94( 90.35%) 105. (0.00001) RY*(10) C 6 s( 86.08%)p 0.04( 3.19%)d 0.12( 10.73%) 106. (0.00132) RY*( 1) H 7 s(100.00%) -0.0022 1.0000 107. (0.00178) RY*( 1) H 8 s(100.00%) -0.0038 1.0000 108. (0.00128) RY*( 1) H 9 s(100.00%) -0.0025 1.0000 109. (0.00554) RY*( 1) C 10 s( 0.61%)p99.99( 93.32%)d 9.98( 6.07%) 0.0000 0.0122 0.0770 0.0011 0.0053 0.9261 -0.0017 0.0049 0.0130 0.2743 -0.0305 -0.2294 -0.0030 -0.0538 0.0652 110. (0.00363) RY*( 2) C 10 s( 2.47%)p37.30( 92.11%)d 2.20( 5.42%) -0.0000 -0.0020 0.1561 0.0181 -0.0118 0.2635 0.0032 0.1632 -0.0048 -0.9082 0.0593 -0.0522 -0.0351 0.0989 -0.1923 111. (0.00312) RY*( 3) C 10 s( 0.12%)p99.99( 84.77%)d99.99( 15.11%) 0.0000 0.0016 0.0321 0.0121 -0.0000 -0.0570 0.0176 0.9042 0.0002 0.1633 0.3076 -0.0118 -0.2182 -0.0845 0.0402 112. (0.00063) RY*( 4) C 10 s( 60.17%)p 0.04( 2.36%)d 0.62( 37.47%) -0.0000 0.0007 0.7745 0.0433 -0.0077 -0.0953 -0.0020 0.0561 -0.0059 0.1061 0.1046 -0.0239 0.6018 -0.0130 -0.0287 113. (0.00047) RY*( 5) C 10 s( 36.40%)p 0.07( 2.62%)d 1.68( 60.98%) -0.0000 0.0001 0.6021 -0.0380 -0.0071 -0.0473 -0.0014 -0.1341 -0.0036 0.0768 -0.2149 0.1251 -0.7359 0.0777 0.0187 114. (0.00019) RY*( 6) C 10 s( 0.08%)p61.99( 4.88%)d99.99( 95.04%) 0.0000 -0.0016 0.0204 0.0192 -0.0118 0.1361 0.0009 -0.0091 0.0159 -0.1727 0.0410 0.6109 0.0690 -0.2962 0.6950 115. (0.00012) RY*( 7) C 10 s( 51.17%)p 0.05( 2.80%)d 0.90( 46.03%) 0.0000 -0.0002 0.0258 0.7149 0.0087 -0.1352 -0.0021 0.0057 0.0075 -0.0979 -0.2168 -0.4638 -0.0654 -0.3582 0.2561 116. (0.00005) RY*( 8) C 10 s( 0.29%)p46.05( 13.34%)d99.99( 86.37%) 117. (0.00005) RY*( 9) C 10 s( 36.03%)p 0.10( 3.59%)d 1.68( 60.39%) 118. (0.00001) RY*(10) C 10 s( 12.70%)p 0.03( 0.32%)d 6.85( 86.98%) 119. (0.00389) RY*( 1) C 11 s( 0.34%)p99.99( 91.49%)d24.33( 8.17%) -0.0000 0.0065 0.0572 0.0065 0.0182 0.6382 0.0031 0.1226 0.0163 0.7014 0.0382 0.1982 0.0264 0.1078 -0.1692 120. (0.00223) RY*( 2) C 11 s( 14.12%)p 5.69( 80.30%)d 0.40( 5.58%) -0.0000 -0.0023 0.3742 0.0345 0.0113 -0.4225 -0.0086 -0.6331 -0.0124 0.4725 0.0566 -0.0811 -0.2018 0.0126 -0.0718 121. (0.00186) RY*( 3) C 11 s( 4.17%)p20.78( 86.54%)d 2.23( 9.30%) -0.0000 -0.0020 0.2041 -0.0028 0.0075 -0.5291 0.0118 0.6754 -0.0146 0.3589 -0.1189 -0.1204 0.2442 0.0449 -0.0516 122. (0.00036) RY*( 4) C 11 s( 72.61%)p 0.20( 14.26%)d 0.18( 13.13%) -0.0000 0.0033 0.8461 0.1014 0.0144 0.1564 -0.0021 0.1304 0.0078 -0.3176 0.0948 0.3420 -0.0285 -0.0219 0.0636 123. (0.00019) RY*( 5) C 11 s( 1.85%)p 6.27( 11.59%)d46.81( 86.56%) 0.0000 -0.0007 0.1170 0.0694 -0.0022 0.0977 0.0161 -0.3154 0.0053 -0.0812 -0.4147 -0.0917 0.8045 0.1226 -0.1514 124. (0.00011) RY*( 6) C 11 s( 9.43%)p 0.78( 7.38%)d 8.82( 83.19%) 0.0000 0.0056 0.1815 0.2477 -0.0144 0.2061 -0.0014 0.1021 0.0182 -0.1427 -0.0589 -0.6941 -0.2578 0.0096 -0.5293 125. (0.00008) RY*( 7) C 11 s( 12.17%)p 0.46( 5.58%)d 6.76( 82.25%) 126. (0.00001) RY*( 8) C 11 s( 0.22%)p 0.73( 0.16%)d99.99( 99.63%) 127. (0.00001) RY*( 9) C 11 s( 0.93%)p 1.19( 1.10%)d99.99( 97.97%) 128. (0.00002) RY*(10) C 11 s( 84.19%)p 0.02( 1.77%)d 0.17( 14.03%) 129. (0.00331) RY*( 1) C 12 s( 0.66%)p99.99( 90.32%)d13.66( 9.02%) 0.0000 -0.0154 0.0782 0.0161 -0.0186 -0.8377 0.0218 0.4421 0.0094 -0.0713 0.1789 0.1633 0.0318 -0.1710 0.0358 130. (0.00163) RY*( 2) C 12 s( 13.95%)p 5.74( 80.07%)d 0.43( 5.98%) -0.0000 0.0014 0.3735 0.0076 -0.0098 0.3407 0.0091 0.5963 -0.0237 0.5729 0.1245 -0.1169 -0.0101 -0.1656 0.0556 131. (0.00145) RY*( 3) C 12 s( 0.07%)p99.99( 76.23%)d99.99( 23.71%) -0.0000 0.0089 -0.0147 0.0191 0.0064 0.2733 0.0145 0.4343 0.0027 -0.7062 0.1556 -0.2637 -0.2561 -0.1152 -0.2539 132. (0.00046) RY*( 4) C 12 s( 2.18%)p 1.00( 2.19%)d43.85( 95.63%) -0.0000 0.0007 0.1476 0.0042 0.0072 0.0038 -0.0118 0.0468 -0.0017 -0.1397 -0.0747 -0.2611 0.9090 0.0185 -0.2363 133. (0.00028) RY*( 5) C 12 s( 72.90%)p 0.14( 10.39%)d 0.23( 16.71%) -0.0000 0.0004 0.8498 0.0823 0.0169 -0.1543 0.0013 -0.2625 -0.0086 -0.1043 -0.1269 -0.0894 -0.2353 0.2087 -0.2099 134. (0.00011) RY*( 6) C 12 s( 3.39%)p 1.95( 6.61%)d26.59( 90.00%) 0.0000 0.0014 0.1764 0.0523 0.0121 -0.0107 0.0082 -0.1613 0.0240 -0.1981 -0.0981 -0.3516 0.0410 -0.4723 0.7362 135. (0.00004) RY*( 7) C 12 s( 15.41%)p 1.12( 17.27%)d 4.37( 67.32%) 136. (0.00001) RY*( 8) C 12 s( 2.37%)p 3.08( 7.29%)d38.19( 90.34%) 137. (0.00001) RY*( 9) C 12 s( 3.02%)p 2.20( 6.63%)d29.94( 90.35%) 138. (0.00001) RY*(10) C 12 s( 86.08%)p 0.04( 3.19%)d 0.12( 10.73%) 139. (0.00385) RY*( 1) C 13 s( 2.98%)p29.78( 88.70%)d 2.79( 8.32%) 0.0000 -0.0152 0.1718 0.0055 -0.0023 -0.1017 -0.0175 -0.4698 0.0343 0.8090 0.0220 0.0102 -0.0339 -0.1143 -0.2616 140. (0.00132) RY*( 2) C 13 s( 2.69%)p27.03( 72.61%)d 9.19( 24.70%) -0.0000 0.0152 0.1590 0.0367 -0.0008 -0.0279 -0.0084 -0.7159 -0.0063 -0.4612 0.0762 0.0065 0.1198 -0.4481 0.1612 141. (0.00105) RY*( 3) C 13 s( 0.18%)p99.99( 94.17%)d31.59( 5.65%) -0.0000 -0.0004 0.0419 0.0057 0.0250 -0.9612 -0.0029 0.1206 -0.0012 -0.0512 -0.2176 -0.0160 0.0149 -0.0831 0.0416 142. (0.00042) RY*( 4) C 13 s( 64.48%)p 0.19( 12.18%)d 0.36( 23.34%) -0.0000 -0.0055 0.8023 0.0341 -0.0023 0.0709 -0.0087 0.3127 -0.0163 0.1366 0.1333 -0.0401 0.1057 -0.1543 0.4231 143. (0.00024) RY*( 5) C 13 s( 2.56%)p 0.67( 1.72%)d37.32( 95.71%) -0.0000 0.0019 0.1558 0.0371 -0.0010 0.1268 0.0010 -0.0113 -0.0000 -0.0319 -0.5908 0.7784 -0.0260 -0.0081 -0.0373 144. (0.00010) RY*( 6) C 13 s( 1.50%)p 2.45( 3.68%)d63.12( 94.81%) 145. (0.00010) RY*( 7) C 13 s( 24.05%)p 0.56( 13.43%)d 2.60( 62.52%) -0.0000 0.0107 0.3947 0.2908 0.0041 -0.0860 0.0106 -0.2795 0.0033 -0.2205 0.0335 -0.0706 -0.0622 0.7572 -0.2048 146. (0.00001) RY*( 8) C 13 s( 0.67%)p 0.63( 0.42%)d99.99( 98.91%) 147. (0.00002) RY*( 9) C 13 s( 10.20%)p 1.09( 11.08%)d 7.72( 78.72%) 148. (0.00000) RY*(10) C 13 s( 90.73%)p 0.02( 2.17%)d 0.08( 7.09%) 149. (0.00388) RY*( 1) C 14 s( 2.45%)p36.62( 89.76%)d 3.18( 7.79%) 0.0000 -0.0158 0.1555 0.0084 0.0297 0.7261 0.0212 0.5751 0.0121 0.1953 -0.0252 -0.1264 -0.0558 -0.2405 -0.0178 150. (0.00137) RY*( 2) C 14 s( 3.13%)p22.87( 71.57%)d 8.09( 25.30%) -0.0000 0.0147 0.1736 0.0307 -0.0061 -0.4766 0.0076 0.6355 -0.0065 -0.2907 -0.0215 0.3346 -0.2317 -0.1442 -0.2571 151. (0.00111) RY*( 3) C 14 s( 0.41%)p99.99( 94.45%)d12.56( 5.14%) 0.0000 -0.0028 0.0631 -0.0104 0.0125 -0.3679 -0.0035 0.1427 -0.0213 0.8878 0.1154 -0.0408 -0.1428 0.0253 0.1240 152. (0.00049) RY*( 4) C 14 s( 73.55%)p 0.15( 11.02%)d 0.21( 15.43%) -0.0000 -0.0037 0.8569 0.0348 -0.0140 0.1336 0.0074 -0.2954 -0.0096 0.0687 -0.0236 0.3682 0.0059 0.1191 -0.0632 153. (0.00026) RY*( 5) C 14 s( 0.41%)p 7.41( 3.02%)d99.99( 96.57%) 0.0000 0.0041 0.0534 0.0347 0.0043 -0.1546 -0.0015 0.0756 0.0015 0.0241 -0.2857 0.1870 0.6533 -0.4825 0.4352 154. (0.00011) RY*( 6) C 14 s( 0.29%)p14.67( 4.22%)d99.99( 95.49%) 0.0000 0.0012 0.0037 0.0535 -0.0136 0.0585 0.0004 0.0249 0.0267 -0.1931 0.4024 0.1942 -0.3979 -0.0256 0.7722 155. (0.00008) RY*( 7) C 14 s( 21.09%)p 0.63( 13.29%)d 3.11( 65.61%) 156. (0.00002) RY*( 8) C 14 s( 9.82%)p 0.98( 9.60%)d 8.21( 80.58%) 157. (0.00001) RY*( 9) C 14 s( 0.09%)p 6.70( 0.61%)d99.99( 99.30%) 158. (0.00000) RY*(10) C 14 s( 88.80%)p 0.03( 2.63%)d 0.10( 8.56%) 159. (0.00325) RY*( 1) C 15 s( 1.23%)p73.91( 90.84%)d 6.45( 7.93%) 0.0000 -0.0076 0.1103 0.0088 0.0085 0.4457 -0.0158 -0.4785 -0.0123 -0.6931 0.0567 0.1645 -0.1647 -0.1276 0.0747 160. (0.00178) RY*( 2) C 15 s( 10.31%)p 7.64( 78.77%)d 1.06( 10.92%) -0.0000 -0.0039 0.3202 0.0238 -0.0045 0.0506 -0.0134 -0.6708 -0.0020 0.5787 0.1535 -0.0194 -0.1580 -0.0630 -0.2375 161. (0.00135) RY*( 3) C 15 s( 3.99%)p20.05( 79.95%)d 4.03( 16.06%) -0.0000 -0.0132 0.1992 0.0054 -0.0051 0.7662 0.0057 0.3188 -0.0066 0.3326 -0.1722 0.3077 0.0854 0.1247 0.1159 162. (0.00040) RY*( 4) C 15 s( 10.16%)p 0.17( 1.68%)d 8.68( 88.16%) -0.0000 0.0017 0.3187 0.0043 -0.0113 -0.1018 0.0126 0.0073 0.0048 -0.0778 -0.8032 -0.2389 -0.3996 0.1225 -0.0689 163. (0.00029) RY*( 5) C 15 s( 64.62%)p 0.10( 6.50%)d 0.45( 28.88%) -0.0000 0.0057 0.8012 0.0653 -0.0147 -0.1011 -0.0042 0.1775 0.0072 -0.1514 0.2187 -0.2722 0.3570 -0.1251 0.1543 164. (0.00009) RY*( 6) C 15 s( 7.72%)p 2.19( 16.87%)d 9.77( 75.41%) 165. (0.00006) RY*( 7) C 15 s( 2.99%)p 3.23( 9.64%)d29.23( 87.37%) 166. (0.00004) RY*( 8) C 15 s( 4.51%)p 3.03( 13.66%)d18.15( 81.83%) 167. (0.00001) RY*( 9) C 15 s( 2.75%)p 0.38( 1.04%)d35.04( 96.21%) 168. (0.00001) RY*(10) C 15 s( 91.74%)p 0.01( 1.26%)d 0.08( 7.00%) 169. (0.00125) RY*( 1) H 16 s(100.00%) -0.0019 1.0000 170. (0.00161) RY*( 1) H 17 s(100.00%) -0.0031 1.0000 171. (0.00162) RY*( 1) H 18 s(100.00%) -0.0030 1.0000 172. (0.00119) RY*( 1) H 19 s(100.00%) -0.0017 1.0000 173. (0.00123) RY*( 1) H 20 s(100.00%) -0.0019 1.0000 174. (0.00164) RY*( 1) H 21 s(100.00%) -0.0030 1.0000 175. (0.00178) RY*( 1) H 22 s(100.00%) -0.0038 1.0000 176. (0.00132) RY*( 1) H 23 s(100.00%) -0.0022 1.0000 177. (0.00128) RY*( 1) H 24 s(100.00%) -0.0025 1.0000 178. (0.00125) RY*( 1) H 25 s(100.00%) -0.0019 1.0000 179. (0.00161) RY*( 1) H 26 s(100.00%) -0.0031 1.0000 180. (0.00119) RY*( 1) H 27 s(100.00%) -0.0017 1.0000 181. (0.00162) RY*( 1) H 28 s(100.00%) -0.0030 1.0000 182. (0.00164) RY*( 1) H 29 s(100.00%) -0.0030 1.0000 183. (0.00123) RY*( 1) H 30 s(100.00%) -0.0019 1.0000 184. (0.01691) BD*( 1) C 1 - C 2 ( 50.02%) 0.7073* C 1 s( 26.79%)p 2.73( 73.16%)d 0.00( 0.04%) 0.0002 0.5176 -0.0061 0.0015 0.6775 0.0203 -0.4080 -0.0014 0.3246 -0.0198 -0.0136 0.0115 -0.0080 0.0052 -0.0046 ( 49.98%) -0.7070* C 2 s( 26.84%)p 2.72( 73.12%)d 0.00( 0.04%) 0.0002 0.5180 -0.0059 0.0015 -0.6465 0.0078 0.4174 0.0071 -0.3718 -0.0269 -0.0138 0.0107 -0.0069 0.0061 -0.0058 185. (0.01418) BD*( 1) C 1 - C 6 ( 50.34%) 0.7095* C 1 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.04%) 0.0002 0.5172 -0.0085 0.0014 -0.7306 -0.0225 -0.2898 0.0026 0.3369 -0.0160 0.0116 -0.0131 -0.0063 0.0092 -0.0041 ( 49.66%) -0.7047* C 6 s( 27.50%)p 2.63( 72.46%)d 0.00( 0.04%) 0.0002 0.5244 -0.0064 0.0015 0.7124 -0.0077 0.2987 0.0112 -0.3566 -0.0214 0.0106 -0.0112 -0.0047 0.0098 -0.0053 186. (0.01513) BD*( 1) C 1 - H 29 ( 38.33%) 0.6191* C 1 s( 23.13%)p 3.32( 76.80%)d 0.00( 0.07%) 0.0001 -0.4809 -0.0092 0.0012 -0.0732 0.0015 -0.8584 0.0024 -0.1587 0.0239 -0.0038 -0.0009 -0.0093 0.0210 0.0113 ( 61.67%) -0.7853* H 29 s(100.00%) -1.0000 -0.0030 187. (0.01211) BD*( 1) C 1 - H 30 ( 38.08%) 0.6171* C 1 s( 23.28%)p 3.29( 76.66%)d 0.00( 0.06%) -0.0001 0.4825 0.0025 -0.0013 -0.0168 0.0026 -0.1077 0.0174 -0.8685 0.0127 0.0001 0.0011 0.0062 -0.0007 0.0246 ( 61.92%) -0.7869* H 30 s(100.00%) 1.0000 0.0019 188. (0.01145) BD*( 1) C 2 - C 3 ( 50.59%) 0.7112* C 2 s( 27.00%)p 2.70( 72.95%)d 0.00( 0.05%) -0.0002 -0.5195 0.0103 -0.0011 -0.0379 -0.0250 -0.1605 0.0013 -0.8376 -0.0110 0.0000 0.0010 -0.0080 0.0007 -0.0197 ( 49.41%) -0.7030* C 3 s( 27.56%)p 2.63( 72.40%)d 0.00( 0.04%) -0.0002 -0.5249 0.0099 -0.0013 0.0671 -0.0206 0.1598 0.0075 0.8328 0.0025 -0.0001 -0.0021 -0.0069 0.0009 -0.0181 189. (0.01128) BD*( 1) C 2 - H 27 ( 37.99%) 0.6164* C 2 s( 23.25%)p 3.30( 76.68%)d 0.00( 0.07%) 0.0001 -0.4822 -0.0030 0.0012 -0.7542 0.0114 -0.2345 0.0180 0.3776 -0.0005 -0.0105 0.0166 0.0052 -0.0143 0.0058 ( 62.01%) -0.7875* H 27 s(100.00%) -1.0000 -0.0017 190. (0.01534) BD*( 1) C 2 - H 28 ( 38.36%) 0.6194* C 2 s( 22.87%)p 3.37( 77.06%)d 0.00( 0.07%) -0.0001 0.4781 0.0099 -0.0011 -0.1004 0.0206 -0.8625 0.0056 -0.1269 -0.0100 0.0061 0.0010 0.0060 -0.0212 -0.0124 ( 61.64%) -0.7851* H 28 s(100.00%) 1.0000 0.0030 191. (0.02912) BD*( 1) C 3 - C 4 ( 50.41%) 0.7100* C 3 s( 27.73%)p 2.60( 72.22%)d 0.00( 0.05%) 0.0002 0.5265 -0.0073 0.0011 -0.7420 -0.0017 -0.0787 -0.0033 0.4067 0.0047 0.0022 -0.0170 -0.0013 0.0135 -0.0032 ( 49.59%) -0.7042* C 4 s( 28.38%)p 2.52( 71.59%)d 0.00( 0.03%) -0.0003 0.5326 0.0101 -0.0019 0.7373 -0.0103 0.0586 0.0001 -0.4106 0.0127 0.0024 -0.0110 -0.0011 0.0134 -0.0013 192. (0.01406) BD*( 1) C 3 - H 25 ( 37.93%) 0.6158* C 3 s( 22.55%)p 3.43( 77.38%)d 0.00( 0.07%) 0.0001 -0.4749 -0.0052 0.0011 -0.5898 -0.0036 0.5466 -0.0113 -0.3563 0.0083 0.0185 -0.0112 0.0112 -0.0010 0.0076 ( 62.07%) -0.7879* H 25 s(100.00%) -1.0000 -0.0019 193. (0.01715) BD*( 1) C 3 - H 26 ( 38.03%) 0.6167* C 3 s( 22.15%)p 3.51( 77.78%)d 0.00( 0.07%) 0.0001 -0.4706 -0.0086 0.0008 -0.3097 -0.0128 -0.8176 0.0058 -0.1148 -0.0006 -0.0129 -0.0024 -0.0064 0.0174 0.0124 ( 61.97%) -0.7872* H 26 s(100.00%) -1.0000 -0.0031 194. (0.02344) BD*( 1) C 4 - C 5 ( 48.28%) 0.6948* C 4 s( 35.38%)p 1.83( 64.59%)d 0.00( 0.03%) 0.0002 -0.5948 0.0059 0.0001 0.6714 0.0128 0.0415 0.0008 0.4396 0.0024 -0.0010 -0.0124 -0.0004 -0.0111 0.0012 ( 51.72%) -0.7192* C 5 s( 39.12%)p 1.56( 60.84%)d 0.00( 0.04%) -0.0001 -0.6253 0.0103 -0.0043 -0.6504 -0.0066 -0.0275 0.0018 -0.4293 -0.0154 -0.0011 -0.0154 -0.0006 -0.0125 0.0005 195. (0.13587) BD*( 2) C 4 - C 5 ( 49.44%) 0.7032* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0005 0.0002 -0.0002 0.0711 -0.0015 -0.9971 0.0106 -0.0138 0.0017 0.0208 -0.0001 0.0070 -0.0024 0.0006 ( 50.56%) -0.7110* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0048 -0.0018 -0.0004 0.0736 -0.0005 -0.9961 0.0086 -0.0406 -0.0010 -0.0214 0.0004 -0.0121 0.0025 -0.0006 196. (0.03083) BD*( 1) C 4 - C 10 ( 50.00%) 0.7071* C 4 s( 36.20%)p 1.76( 63.75%)d 0.00( 0.04%) -0.0000 0.6017 -0.0052 0.0020 0.0109 0.0026 -0.0100 -0.0011 0.7983 0.0016 0.0004 0.0007 0.0002 0.0014 0.0202 ( 50.00%) -0.7071* C 10 s( 36.20%)p 1.76( 63.75%)d 0.00( 0.04%) -0.0000 0.6017 -0.0052 0.0020 0.0109 0.0026 -0.0100 -0.0011 -0.7983 -0.0016 0.0004 -0.0007 -0.0002 0.0014 0.0202 197. (0.01479) BD*( 1) C 5 - C 6 ( 50.75%) 0.7124* C 5 s( 32.58%)p 2.07( 67.38%)d 0.00( 0.04%) -0.0001 0.5708 -0.0039 -0.0010 -0.0086 -0.0266 0.0300 -0.0023 -0.8198 -0.0049 0.0002 -0.0004 -0.0015 0.0019 0.0192 ( 49.25%) -0.7018* C 6 s( 27.31%)p 2.66( 72.64%)d 0.00( 0.05%) 0.0002 0.5224 -0.0112 0.0006 0.0539 -0.0223 -0.0305 -0.0032 0.8496 0.0140 -0.0002 0.0039 -0.0017 -0.0004 0.0218 198. (0.01559) BD*( 1) C 5 - H 9 ( 39.11%) 0.6254* C 5 s( 28.28%)p 2.53( 71.66%)d 0.00( 0.06%) -0.0003 0.5316 0.0108 -0.0028 -0.7552 0.0056 -0.0737 0.0009 0.3751 -0.0089 0.0039 -0.0156 -0.0017 0.0177 -0.0056 ( 60.89%) -0.7803* H 9 s(100.00%) 1.0000 0.0025 199. (0.01410) BD*( 1) C 6 - H 7 ( 37.85%) 0.6153* C 6 s( 22.61%)p 3.42( 77.32%)d 0.00( 0.06%) -0.0001 0.4755 0.0053 -0.0011 -0.6785 0.0066 0.5093 -0.0161 -0.2306 -0.0033 -0.0201 0.0086 -0.0056 0.0054 -0.0104 ( 62.15%) -0.7883* H 7 s(100.00%) 1.0000 0.0022 200. (0.01969) BD*( 1) C 6 - H 8 ( 37.94%) 0.6159* C 6 s( 22.56%)p 3.43( 77.37%)d 0.00( 0.07%) -0.0001 0.4749 0.0090 -0.0007 -0.1672 -0.0121 -0.8058 0.0111 -0.3102 -0.0045 0.0077 0.0025 0.0123 -0.0186 -0.0094 ( 62.06%) -0.7878* H 8 s(100.00%) 1.0000 0.0038 201. (0.02344) BD*( 1) C 10 - C 11 ( 48.28%) 0.6948* C 10 s( 35.38%)p 1.83( 64.59%)d 0.00( 0.03%) 0.0002 -0.5948 0.0059 0.0001 0.6714 0.0128 0.0415 0.0008 -0.4396 -0.0024 -0.0010 0.0124 0.0004 -0.0111 0.0012 ( 51.72%) -0.7192* C 11 s( 39.12%)p 1.56( 60.84%)d 0.00( 0.04%) -0.0001 -0.6253 0.0103 -0.0043 -0.6504 -0.0066 -0.0275 0.0018 0.4293 0.0154 -0.0011 0.0154 0.0006 -0.0125 0.0005 202. (0.13587) BD*( 2) C 10 - C 11 ( 49.44%) 0.7032* C 10 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0005 0.0002 -0.0002 0.0711 -0.0015 -0.9971 0.0106 0.0138 -0.0017 0.0208 0.0001 -0.0070 -0.0024 0.0006 ( 50.56%) -0.7110* C 11 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0048 -0.0018 -0.0004 0.0736 -0.0005 -0.9961 0.0086 0.0406 0.0010 -0.0214 -0.0004 0.0121 0.0025 -0.0006 203. (0.02912) BD*( 1) C 10 - C 15 ( 49.59%) 0.7042* C 10 s( 28.38%)p 2.52( 71.59%)d 0.00( 0.03%) 0.0003 -0.5326 -0.0101 0.0019 -0.7373 0.0103 -0.0586 -0.0001 -0.4106 0.0127 -0.0024 -0.0110 -0.0011 -0.0134 0.0013 ( 50.41%) -0.7100* C 15 s( 27.73%)p 2.60( 72.22%)d 0.00( 0.05%) -0.0002 -0.5265 0.0073 -0.0011 0.7420 0.0017 0.0787 0.0033 0.4067 0.0047 -0.0022 -0.0170 -0.0013 -0.0135 0.0032 204. (0.01479) BD*( 1) C 11 - C 12 ( 50.75%) 0.7124* C 11 s( 32.58%)p 2.07( 67.38%)d 0.00( 0.04%) -0.0001 0.5708 -0.0039 -0.0010 -0.0086 -0.0266 0.0300 -0.0023 0.8198 0.0049 0.0002 0.0004 0.0015 0.0019 0.0192 ( 49.25%) -0.7018* C 12 s( 27.31%)p 2.66( 72.64%)d 0.00( 0.05%) 0.0002 0.5224 -0.0112 0.0006 0.0539 -0.0223 -0.0305 -0.0032 -0.8496 -0.0140 -0.0002 -0.0039 0.0017 -0.0004 0.0218 205. (0.01559) BD*( 1) C 11 - H 24 ( 39.11%) 0.6254* C 11 s( 28.28%)p 2.53( 71.66%)d 0.00( 0.06%) -0.0003 0.5316 0.0108 -0.0028 -0.7552 0.0056 -0.0737 0.0009 -0.3751 0.0089 0.0039 0.0156 0.0017 0.0177 -0.0056 ( 60.89%) -0.7803* H 24 s(100.00%) 1.0000 0.0025 206. (0.01418) BD*( 1) C 12 - C 13 ( 49.66%) 0.7047* C 12 s( 27.50%)p 2.63( 72.46%)d 0.00( 0.04%) -0.0002 -0.5244 0.0064 -0.0015 -0.7124 0.0077 -0.2987 -0.0112 -0.3566 -0.0214 -0.0106 -0.0112 -0.0047 -0.0098 0.0053 ( 50.34%) -0.7095* C 13 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.04%) -0.0002 -0.5172 0.0085 -0.0014 0.7306 0.0225 0.2898 -0.0026 0.3369 -0.0160 -0.0116 -0.0131 -0.0063 -0.0092 0.0041 207. (0.01969) BD*( 1) C 12 - H 22 ( 37.94%) 0.6159* C 12 s( 22.56%)p 3.43( 77.37%)d 0.00( 0.07%) -0.0001 0.4749 0.0090 -0.0007 -0.1672 -0.0121 -0.8058 0.0111 0.3102 0.0045 0.0077 -0.0025 -0.0123 -0.0186 -0.0094 ( 62.06%) -0.7878* H 22 s(100.00%) 1.0000 0.0038 208. (0.01410) BD*( 1) C 12 - H 23 ( 37.85%) 0.6153* C 12 s( 22.61%)p 3.42( 77.32%)d 0.00( 0.06%) -0.0001 0.4755 0.0053 -0.0011 -0.6785 0.0066 0.5093 -0.0161 0.2306 0.0033 -0.0201 -0.0086 0.0056 0.0054 -0.0104 ( 62.15%) -0.7883* H 23 s(100.00%) 1.0000 0.0022 209. (0.01691) BD*( 1) C 13 - C 14 ( 50.02%) 0.7073* C 13 s( 26.79%)p 2.73( 73.16%)d 0.00( 0.04%) 0.0002 0.5176 -0.0061 0.0015 0.6775 0.0203 -0.4080 -0.0014 -0.3246 0.0198 -0.0136 -0.0115 0.0080 0.0052 -0.0046 ( 49.98%) -0.7070* C 14 s( 26.84%)p 2.72( 73.12%)d 0.00( 0.04%) 0.0002 0.5180 -0.0059 0.0015 -0.6465 0.0078 0.4174 0.0071 0.3718 0.0269 -0.0138 -0.0107 0.0069 0.0061 -0.0058 210. (0.01211) BD*( 1) C 13 - H 20 ( 38.08%) 0.6171* C 13 s( 23.28%)p 3.29( 76.66%)d 0.00( 0.06%) 0.0001 -0.4825 -0.0025 0.0013 0.0168 -0.0026 0.1077 -0.0174 -0.8685 0.0127 -0.0001 0.0011 0.0062 0.0007 -0.0246 ( 61.92%) -0.7869* H 20 s(100.00%) -1.0000 -0.0019 211. (0.01513) BD*( 1) C 13 - H 21 ( 38.33%) 0.6191* C 13 s( 23.13%)p 3.32( 76.80%)d 0.00( 0.07%) 0.0001 -0.4809 -0.0092 0.0012 -0.0732 0.0015 -0.8584 0.0024 0.1587 -0.0239 -0.0038 0.0009 0.0093 0.0210 0.0113 ( 61.67%) -0.7853* H 21 s(100.00%) -1.0000 -0.0030 212. (0.01145) BD*( 1) C 14 - C 15 ( 50.59%) 0.7112* C 14 s( 27.00%)p 2.70( 72.95%)d 0.00( 0.05%) -0.0002 -0.5195 0.0103 -0.0011 -0.0379 -0.0250 -0.1605 0.0013 0.8376 0.0110 0.0000 -0.0010 0.0080 0.0007 -0.0197 ( 49.41%) -0.7030* C 15 s( 27.56%)p 2.63( 72.40%)d 0.00( 0.04%) -0.0002 -0.5249 0.0099 -0.0013 0.0671 -0.0206 0.1598 0.0075 -0.8328 -0.0025 -0.0001 0.0021 0.0069 0.0009 -0.0181 213. (0.01534) BD*( 1) C 14 - H 18 ( 38.36%) 0.6194* C 14 s( 22.87%)p 3.37( 77.06%)d 0.00( 0.07%) -0.0001 0.4781 0.0099 -0.0011 -0.1004 0.0206 -0.8625 0.0056 0.1269 0.0100 0.0061 -0.0010 -0.0060 -0.0212 -0.0124 ( 61.64%) -0.7851* H 18 s(100.00%) 1.0000 0.0030 214. (0.01128) BD*( 1) C 14 - H 19 ( 37.99%) 0.6164* C 14 s( 23.25%)p 3.30( 76.68%)d 0.00( 0.07%) 0.0001 -0.4822 -0.0030 0.0012 -0.7542 0.0114 -0.2345 0.0180 -0.3776 0.0005 -0.0105 -0.0166 -0.0052 -0.0143 0.0058 ( 62.01%) -0.7875* H 19 s(100.00%) -1.0000 -0.0017 215. (0.01406) BD*( 1) C 15 - H 16 ( 37.93%) 0.6158* C 15 s( 22.55%)p 3.43( 77.38%)d 0.00( 0.07%) 0.0001 -0.4749 -0.0052 0.0011 -0.5898 -0.0036 0.5466 -0.0113 0.3563 -0.0083 0.0185 0.0112 -0.0112 -0.0010 0.0076 ( 62.07%) -0.7879* H 16 s(100.00%) -1.0000 -0.0019 216. (0.01715) BD*( 1) C 15 - H 17 ( 38.03%) 0.6167* C 15 s( 22.15%)p 3.51( 77.78%)d 0.00( 0.07%) 0.0001 -0.4706 -0.0086 0.0008 -0.3097 -0.0128 -0.8176 0.0058 0.1148 0.0006 -0.0129 0.0024 0.0064 0.0174 0.0124 ( 61.97%) -0.7872* H 17 s(100.00%) -1.0000 -0.0031 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 65.9 327.7 69.4 329.6 3.9 117.5 146.4 3.5 2. BD ( 1) C 1 - C 6 65.7 203.1 68.3 200.9 3.3 116.2 23.7 1.9 3. BD ( 1) C 1 - H 29 79.7 84.9 81.1 85.2 1.5 -- -- -- 4. BD ( 1) C 1 - H 30 172.8 261.8 173.9 261.1 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 11.7 78.5 11.4 68.4 2.0 -- -- -- 6. BD ( 1) C 2 - H 27 116.3 17.3 116.0 16.2 1.0 -- -- -- 7. BD ( 1) C 2 - H 28 98.6 263.4 99.0 264.7 1.3 -- -- -- 8. BD ( 1) C 3 - C 4 60.5 184.9 61.2 186.3 1.4 -- -- -- 9. BD ( 1) C 3 - H 25 68.6 317.1 66.5 317.9 2.3 -- -- -- 10. BD ( 1) C 3 - H 26 82.6 69.8 82.5 68.3 1.5 -- -- -- 12. BD ( 2) C 4 - C 5 123.4 182.9 90.7 274.0 90.6 87.6 94.2 89.8 13. BD ( 1) C 4 - C 10 0.0 0.0 1.2 320.7 1.2 178.8 320.7 1.2 15. BD ( 1) C 5 - H 9 66.3 185.7 64.1 185.6 2.2 -- -- -- 16. BD ( 1) C 6 - H 7 105.8 142.4 105.7 143.7 1.2 -- -- -- 17. BD ( 1) C 6 - H 8 109.9 258.0 111.1 257.3 1.4 -- -- -- 19. BD ( 2) C 10 - C 11 56.6 182.9 89.3 274.0 90.6 92.4 94.2 89.8 20. BD ( 1) C 10 - C 15 60.5 4.9 -- -- -- 118.8 186.3 1.4 22. BD ( 1) C 11 - H 24 113.7 185.7 115.9 185.6 2.2 -- -- -- 23. BD ( 1) C 12 - C 13 65.7 23.1 63.8 23.7 1.9 111.7 200.9 3.3 24. BD ( 1) C 12 - H 22 70.1 258.0 68.9 257.3 1.4 -- -- -- 25. BD ( 1) C 12 - H 23 74.2 142.4 74.3 143.7 1.2 -- -- -- 26. BD ( 1) C 13 - C 14 114.1 327.7 110.6 329.6 3.9 62.5 146.4 3.5 27. BD ( 1) C 13 - H 20 7.2 261.8 6.1 261.1 1.1 -- -- -- 28. BD ( 1) C 13 - H 21 100.3 84.9 98.9 85.2 1.5 -- -- -- 29. BD ( 1) C 14 - C 15 168.3 78.5 168.6 68.4 2.0 -- -- -- 30. BD ( 1) C 14 - H 18 81.4 263.4 81.0 264.7 1.3 -- -- -- 31. BD ( 1) C 14 - H 19 63.7 17.3 64.0 16.2 1.0 -- -- -- 32. BD ( 1) C 15 - H 16 111.4 317.1 113.5 317.9 2.3 -- -- -- 33. BD ( 1) C 15 - H 17 97.4 69.8 97.5 68.3 1.5 -- -- -- 195. BD*( 2) C 4 - C 5 123.4 182.9 90.7 274.0 90.6 87.6 94.2 89.8 202. BD*( 2) C 10 - C 11 56.6 182.9 89.3 274.0 90.6 92.4 94.2 89.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 66. RY*( 1) C 3 0.58 1.59 0.027 1. BD ( 1) C 1 - C 2 / 67. RY*( 2) C 3 0.59 1.70 0.028 1. BD ( 1) C 1 - C 2 / 96. RY*( 1) C 6 0.57 1.55 0.027 1. BD ( 1) C 1 - C 2 / 97. RY*( 2) C 6 0.89 1.47 0.032 1. BD ( 1) C 1 - C 2 /185. BD*( 1) C 1 - C 6 0.70 0.98 0.023 1. BD ( 1) C 1 - C 2 /187. BD*( 1) C 1 - H 30 0.56 1.02 0.021 1. BD ( 1) C 1 - C 2 /188. BD*( 1) C 2 - C 3 0.66 0.98 0.023 1. BD ( 1) C 1 - C 2 /189. BD*( 1) C 2 - H 27 0.57 1.01 0.021 1. BD ( 1) C 1 - C 2 /192. BD*( 1) C 3 - H 25 1.47 1.01 0.034 1. BD ( 1) C 1 - C 2 /199. BD*( 1) C 6 - H 7 1.91 1.01 0.039 2. BD ( 1) C 1 - C 6 / 56. RY*( 1) C 2 0.91 1.71 0.035 2. BD ( 1) C 1 - C 6 / 87. RY*( 2) C 5 0.78 1.42 0.030 2. BD ( 1) C 1 - C 6 /184. BD*( 1) C 1 - C 2 0.71 0.98 0.024 2. BD ( 1) C 1 - C 6 /187. BD*( 1) C 1 - H 30 0.52 1.02 0.020 2. BD ( 1) C 1 - C 6 /189. BD*( 1) C 2 - H 27 2.09 1.02 0.041 2. BD ( 1) C 1 - C 6 /197. BD*( 1) C 5 - C 6 0.85 1.03 0.026 2. BD ( 1) C 1 - C 6 /198. BD*( 1) C 5 - H 9 1.64 1.05 0.037 2. BD ( 1) C 1 - C 6 /199. BD*( 1) C 6 - H 7 0.51 1.01 0.020 2. BD ( 1) C 1 - C 6 /200. BD*( 1) C 6 - H 8 0.51 1.01 0.020 3. BD ( 1) C 1 - H 29 / 96. RY*( 1) C 6 0.56 1.45 0.026 3. BD ( 1) C 1 - H 29 /190. BD*( 1) C 2 - H 28 2.79 0.90 0.045 3. BD ( 1) C 1 - H 29 /200. BD*( 1) C 6 - H 8 2.78 0.90 0.045 4. BD ( 1) C 1 - H 30 / 57. RY*( 2) C 2 0.55 1.51 0.026 4. BD ( 1) C 1 - H 30 / 98. RY*( 3) C 6 0.61 1.50 0.027 4. BD ( 1) C 1 - H 30 /188. BD*( 1) C 2 - C 3 2.77 0.87 0.044 4. BD ( 1) C 1 - H 30 /197. BD*( 1) C 5 - C 6 2.98 0.92 0.047 5. BD ( 1) C 2 - C 3 / 46. RY*( 1) C 1 0.86 1.72 0.035 5. BD ( 1) C 2 - C 3 / 77. RY*( 2) C 4 0.98 1.71 0.037 5. BD ( 1) C 2 - C 3 /184. BD*( 1) C 1 - C 2 0.72 0.98 0.024 5. BD ( 1) C 2 - C 3 /187. BD*( 1) C 1 - H 30 2.05 1.02 0.041 5. BD ( 1) C 2 - C 3 /191. BD*( 1) C 3 - C 4 1.05 1.01 0.029 5. BD ( 1) C 2 - C 3 /192. BD*( 1) C 3 - H 25 0.59 1.01 0.022 5. BD ( 1) C 2 - C 3 /193. BD*( 1) C 3 - H 26 0.57 1.00 0.021 5. BD ( 1) C 2 - C 3 /196. BD*( 1) C 4 - C 10 2.20 1.25 0.047 6. BD ( 1) C 2 - H 27 / 47. RY*( 2) C 1 0.58 1.49 0.026 6. BD ( 1) C 2 - H 27 / 68. RY*( 3) C 3 0.51 1.42 0.024 6. BD ( 1) C 2 - H 27 /185. BD*( 1) C 1 - C 6 2.70 0.87 0.043 6. BD ( 1) C 2 - H 27 /191. BD*( 1) C 3 - C 4 3.43 0.90 0.050 7. BD ( 1) C 2 - H 28 /186. BD*( 1) C 1 - H 29 2.82 0.91 0.045 7. BD ( 1) C 2 - H 28 /193. BD*( 1) C 3 - H 26 2.61 0.90 0.043 8. BD ( 1) C 3 - C 4 / 56. RY*( 1) C 2 0.78 1.72 0.033 8. BD ( 1) C 3 - C 4 / 86. RY*( 1) C 5 0.72 1.83 0.033 8. BD ( 1) C 3 - C 4 /109. RY*( 1) C 10 1.92 1.89 0.054 8. BD ( 1) C 3 - C 4 /188. BD*( 1) C 2 - C 3 0.75 0.98 0.024 8. BD ( 1) C 3 - C 4 /189. BD*( 1) C 2 - H 27 1.23 1.02 0.032 8. BD ( 1) C 3 - C 4 /192. BD*( 1) C 3 - H 25 0.55 1.02 0.021 8. BD ( 1) C 3 - C 4 /194. BD*( 1) C 4 - C 5 2.96 1.26 0.055 8. BD ( 1) C 3 - C 4 /196. BD*( 1) C 4 - C 10 2.56 1.26 0.051 8. BD ( 1) C 3 - C 4 /198. BD*( 1) C 5 - H 9 3.51 1.05 0.054 8. BD ( 1) C 3 - C 4 /201. BD*( 1) C 10 - C 11 3.87 1.26 0.062 9. BD ( 1) C 3 - H 25 / 57. RY*( 2) C 2 0.69 1.51 0.029 9. BD ( 1) C 3 - H 25 / 78. RY*( 3) C 4 0.76 1.41 0.029 9. BD ( 1) C 3 - H 25 /184. BD*( 1) C 1 - C 2 3.38 0.87 0.049 9. BD ( 1) C 3 - H 25 /194. BD*( 1) C 4 - C 5 2.05 1.15 0.043 9. BD ( 1) C 3 - H 25 /195. BD*( 2) C 4 - C 5 2.21 0.55 0.032 10. BD ( 1) C 3 - H 26 / 78. RY*( 3) C 4 0.77 1.41 0.030 10. BD ( 1) C 3 - H 26 /190. BD*( 1) C 2 - H 28 2.73 0.90 0.044 10. BD ( 1) C 3 - H 26 /194. BD*( 1) C 4 - C 5 1.00 1.15 0.030 10. BD ( 1) C 3 - H 26 /195. BD*( 2) C 4 - C 5 4.14 0.55 0.044 11. BD ( 1) C 4 - C 5 / 96. RY*( 1) C 6 0.65 1.68 0.030 11. BD ( 1) C 4 - C 5 / 97. RY*( 2) C 6 0.75 1.60 0.031 11. BD ( 1) C 4 - C 5 /109. RY*( 1) C 10 1.41 2.01 0.048 11. BD ( 1) C 4 - C 5 /110. RY*( 2) C 10 0.58 1.84 0.029 11. BD ( 1) C 4 - C 5 /191. BD*( 1) C 3 - C 4 2.57 1.13 0.048 11. BD ( 1) C 4 - C 5 /192. BD*( 1) C 3 - H 25 0.68 1.13 0.025 11. BD ( 1) C 4 - C 5 /196. BD*( 1) C 4 - C 10 6.83 1.37 0.087 11. BD ( 1) C 4 - C 5 /197. BD*( 1) C 5 - C 6 1.88 1.15 0.042 11. BD ( 1) C 4 - C 5 /198. BD*( 1) C 5 - H 9 1.45 1.17 0.037 11. BD ( 1) C 4 - C 5 /203. BD*( 1) C 10 - C 15 3.69 1.13 0.058 12. BD ( 2) C 4 - C 5 /111. RY*( 3) C 10 1.25 1.18 0.035 12. BD ( 2) C 4 - C 5 /192. BD*( 1) C 3 - H 25 2.03 0.68 0.034 12. BD ( 2) C 4 - C 5 /193. BD*( 1) C 3 - H 26 2.95 0.67 0.041 12. BD ( 2) C 4 - C 5 /199. BD*( 1) C 6 - H 7 1.57 0.67 0.030 12. BD ( 2) C 4 - C 5 /200. BD*( 1) C 6 - H 8 3.05 0.67 0.041 12. BD ( 2) C 4 - C 5 /202. BD*( 2) C 10 - C 11 19.24 0.32 0.070 13. BD ( 1) C 4 - C 10 / 86. RY*( 1) C 5 1.35 1.95 0.046 13. BD ( 1) C 4 - C 10 /119. RY*( 1) C 11 1.35 1.95 0.046 13. BD ( 1) C 4 - C 10 /188. BD*( 1) C 2 - C 3 0.95 1.11 0.029 13. BD ( 1) C 4 - C 10 /191. BD*( 1) C 3 - C 4 2.24 1.13 0.045 13. BD ( 1) C 4 - C 10 /194. BD*( 1) C 4 - C 5 5.94 1.38 0.081 13. BD ( 1) C 4 - C 10 /197. BD*( 1) C 5 - C 6 2.57 1.15 0.049 13. BD ( 1) C 4 - C 10 /201. BD*( 1) C 10 - C 11 5.94 1.38 0.081 13. BD ( 1) C 4 - C 10 /203. BD*( 1) C 10 - C 15 2.24 1.13 0.045 13. BD ( 1) C 4 - C 10 /204. BD*( 1) C 11 - C 12 2.57 1.15 0.049 13. BD ( 1) C 4 - C 10 /212. BD*( 1) C 14 - C 15 0.95 1.11 0.029 14. BD ( 1) C 5 - C 6 / 46. RY*( 1) C 1 0.72 1.74 0.032 14. BD ( 1) C 5 - C 6 / 76. RY*( 1) C 4 2.29 1.91 0.059 14. BD ( 1) C 5 - C 6 /185. BD*( 1) C 1 - C 6 0.75 1.00 0.024 14. BD ( 1) C 5 - C 6 /187. BD*( 1) C 1 - H 30 1.69 1.03 0.037 14. BD ( 1) C 5 - C 6 /194. BD*( 1) C 4 - C 5 2.78 1.28 0.053 14. BD ( 1) C 5 - C 6 /196. BD*( 1) C 4 - C 10 3.78 1.27 0.062 14. BD ( 1) C 5 - C 6 /199. BD*( 1) C 6 - H 7 0.55 1.03 0.021 15. BD ( 1) C 5 - H 9 / 77. RY*( 2) C 4 1.69 1.63 0.047 15. BD ( 1) C 5 - H 9 /185. BD*( 1) C 1 - C 6 2.83 0.89 0.045 15. BD ( 1) C 5 - H 9 /191. BD*( 1) C 3 - C 4 5.43 0.92 0.063 15. BD ( 1) C 5 - H 9 /194. BD*( 1) C 4 - C 5 1.75 1.17 0.040 15. BD ( 1) C 5 - H 9 /205. BD*( 1) C 11 - H 24 0.68 0.96 0.023 16. BD ( 1) C 6 - H 7 / 47. RY*( 2) C 1 0.63 1.49 0.028 16. BD ( 1) C 6 - H 7 / 88. RY*( 3) C 5 0.53 1.32 0.024 16. BD ( 1) C 6 - H 7 /184. BD*( 1) C 1 - C 2 2.89 0.87 0.045 16. BD ( 1) C 6 - H 7 /194. BD*( 1) C 4 - C 5 2.65 1.15 0.049 16. BD ( 1) C 6 - H 7 /195. BD*( 2) C 4 - C 5 2.26 0.55 0.032 17. BD ( 1) C 6 - H 8 / 88. RY*( 3) C 5 0.64 1.32 0.026 17. BD ( 1) C 6 - H 8 /186. BD*( 1) C 1 - H 29 2.70 0.91 0.044 17. BD ( 1) C 6 - H 8 /194. BD*( 1) C 4 - C 5 0.99 1.15 0.030 17. BD ( 1) C 6 - H 8 /195. BD*( 2) C 4 - C 5 4.27 0.55 0.045 18. BD ( 1) C 10 - C 11 / 76. RY*( 1) C 4 1.41 2.01 0.048 18. BD ( 1) C 10 - C 11 / 77. RY*( 2) C 4 0.58 1.84 0.029 18. BD ( 1) C 10 - C 11 /129. RY*( 1) C 12 0.65 1.68 0.030 18. BD ( 1) C 10 - C 11 /130. RY*( 2) C 12 0.75 1.60 0.031 18. BD ( 1) C 10 - C 11 /191. BD*( 1) C 3 - C 4 3.69 1.13 0.058 18. BD ( 1) C 10 - C 11 /196. BD*( 1) C 4 - C 10 6.83 1.37 0.087 18. BD ( 1) C 10 - C 11 /203. BD*( 1) C 10 - C 15 2.57 1.13 0.048 18. BD ( 1) C 10 - C 11 /204. BD*( 1) C 11 - C 12 1.88 1.15 0.042 18. BD ( 1) C 10 - C 11 /205. BD*( 1) C 11 - H 24 1.45 1.17 0.037 18. BD ( 1) C 10 - C 11 /215. BD*( 1) C 15 - H 16 0.68 1.13 0.025 19. BD ( 2) C 10 - C 11 / 78. RY*( 3) C 4 1.25 1.18 0.035 19. BD ( 2) C 10 - C 11 /195. BD*( 2) C 4 - C 5 19.24 0.32 0.070 19. BD ( 2) C 10 - C 11 /207. BD*( 1) C 12 - H 22 3.05 0.67 0.041 19. BD ( 2) C 10 - C 11 /208. BD*( 1) C 12 - H 23 1.57 0.67 0.030 19. BD ( 2) C 10 - C 11 /215. BD*( 1) C 15 - H 16 2.03 0.68 0.034 19. BD ( 2) C 10 - C 11 /216. BD*( 1) C 15 - H 17 2.95 0.67 0.041 20. BD ( 1) C 10 - C 15 / 76. RY*( 1) C 4 1.92 1.89 0.054 20. BD ( 1) C 10 - C 15 /119. RY*( 1) C 11 0.72 1.83 0.033 20. BD ( 1) C 10 - C 15 /149. RY*( 1) C 14 0.78 1.72 0.033 20. BD ( 1) C 10 - C 15 /194. BD*( 1) C 4 - C 5 3.87 1.26 0.062 20. BD ( 1) C 10 - C 15 /196. BD*( 1) C 4 - C 10 2.56 1.26 0.051 20. BD ( 1) C 10 - C 15 /201. BD*( 1) C 10 - C 11 2.96 1.26 0.055 20. BD ( 1) C 10 - C 15 /205. BD*( 1) C 11 - H 24 3.51 1.05 0.054 20. BD ( 1) C 10 - C 15 /212. BD*( 1) C 14 - C 15 0.75 0.98 0.024 20. BD ( 1) C 10 - C 15 /214. BD*( 1) C 14 - H 19 1.23 1.02 0.032 20. BD ( 1) C 10 - C 15 /215. BD*( 1) C 15 - H 16 0.55 1.02 0.021 21. BD ( 1) C 11 - C 12 /109. RY*( 1) C 10 2.29 1.91 0.059 21. BD ( 1) C 11 - C 12 /139. RY*( 1) C 13 0.72 1.74 0.032 21. BD ( 1) C 11 - C 12 /196. BD*( 1) C 4 - C 10 3.78 1.27 0.062 21. BD ( 1) C 11 - C 12 /201. BD*( 1) C 10 - C 11 2.78 1.28 0.053 21. BD ( 1) C 11 - C 12 /206. BD*( 1) C 12 - C 13 0.75 1.00 0.024 21. BD ( 1) C 11 - C 12 /208. BD*( 1) C 12 - H 23 0.55 1.03 0.021 21. BD ( 1) C 11 - C 12 /210. BD*( 1) C 13 - H 20 1.69 1.03 0.037 22. BD ( 1) C 11 - H 24 /110. RY*( 2) C 10 1.69 1.63 0.047 22. BD ( 1) C 11 - H 24 /198. BD*( 1) C 5 - H 9 0.68 0.96 0.023 22. BD ( 1) C 11 - H 24 /201. BD*( 1) C 10 - C 11 1.75 1.17 0.040 22. BD ( 1) C 11 - H 24 /203. BD*( 1) C 10 - C 15 5.43 0.92 0.063 22. BD ( 1) C 11 - H 24 /206. BD*( 1) C 12 - C 13 2.83 0.89 0.045 23. BD ( 1) C 12 - C 13 /120. RY*( 2) C 11 0.78 1.42 0.030 23. BD ( 1) C 12 - C 13 /149. RY*( 1) C 14 0.91 1.71 0.035 23. BD ( 1) C 12 - C 13 /204. BD*( 1) C 11 - C 12 0.85 1.03 0.026 23. BD ( 1) C 12 - C 13 /205. BD*( 1) C 11 - H 24 1.64 1.05 0.037 23. BD ( 1) C 12 - C 13 /207. BD*( 1) C 12 - H 22 0.51 1.01 0.020 23. BD ( 1) C 12 - C 13 /208. BD*( 1) C 12 - H 23 0.51 1.01 0.020 23. BD ( 1) C 12 - C 13 /209. BD*( 1) C 13 - C 14 0.71 0.98 0.024 23. BD ( 1) C 12 - C 13 /210. BD*( 1) C 13 - H 20 0.52 1.02 0.020 23. BD ( 1) C 12 - C 13 /214. BD*( 1) C 14 - H 19 2.09 1.02 0.041 24. BD ( 1) C 12 - H 22 /121. RY*( 3) C 11 0.64 1.32 0.026 24. BD ( 1) C 12 - H 22 /201. BD*( 1) C 10 - C 11 0.99 1.15 0.030 24. BD ( 1) C 12 - H 22 /202. BD*( 2) C 10 - C 11 4.27 0.55 0.045 24. BD ( 1) C 12 - H 22 /211. BD*( 1) C 13 - H 21 2.70 0.91 0.044 25. BD ( 1) C 12 - H 23 /121. RY*( 3) C 11 0.53 1.32 0.024 25. BD ( 1) C 12 - H 23 /140. RY*( 2) C 13 0.63 1.49 0.028 25. BD ( 1) C 12 - H 23 /201. BD*( 1) C 10 - C 11 2.65 1.15 0.049 25. BD ( 1) C 12 - H 23 /202. BD*( 2) C 10 - C 11 2.26 0.55 0.032 25. BD ( 1) C 12 - H 23 /209. BD*( 1) C 13 - C 14 2.89 0.87 0.045 26. BD ( 1) C 13 - C 14 /129. RY*( 1) C 12 0.57 1.55 0.027 26. BD ( 1) C 13 - C 14 /130. RY*( 2) C 12 0.89 1.47 0.032 26. BD ( 1) C 13 - C 14 /159. RY*( 1) C 15 0.58 1.59 0.027 26. BD ( 1) C 13 - C 14 /160. RY*( 2) C 15 0.59 1.70 0.028 26. BD ( 1) C 13 - C 14 /206. BD*( 1) C 12 - C 13 0.70 0.98 0.023 26. BD ( 1) C 13 - C 14 /208. BD*( 1) C 12 - H 23 1.91 1.01 0.039 26. BD ( 1) C 13 - C 14 /210. BD*( 1) C 13 - H 20 0.56 1.02 0.021 26. BD ( 1) C 13 - C 14 /212. BD*( 1) C 14 - C 15 0.66 0.98 0.023 26. BD ( 1) C 13 - C 14 /214. BD*( 1) C 14 - H 19 0.57 1.01 0.021 26. BD ( 1) C 13 - C 14 /215. BD*( 1) C 15 - H 16 1.47 1.01 0.034 27. BD ( 1) C 13 - H 20 /131. RY*( 3) C 12 0.61 1.50 0.027 27. BD ( 1) C 13 - H 20 /150. RY*( 2) C 14 0.55 1.51 0.026 27. BD ( 1) C 13 - H 20 /204. BD*( 1) C 11 - C 12 2.98 0.92 0.047 27. BD ( 1) C 13 - H 20 /212. BD*( 1) C 14 - C 15 2.77 0.87 0.044 28. BD ( 1) C 13 - H 21 /129. RY*( 1) C 12 0.56 1.45 0.026 28. BD ( 1) C 13 - H 21 /207. BD*( 1) C 12 - H 22 2.78 0.90 0.045 28. BD ( 1) C 13 - H 21 /213. BD*( 1) C 14 - H 18 2.79 0.90 0.045 29. BD ( 1) C 14 - C 15 /110. RY*( 2) C 10 0.98 1.71 0.037 29. BD ( 1) C 14 - C 15 /139. RY*( 1) C 13 0.86 1.72 0.035 29. BD ( 1) C 14 - C 15 /196. BD*( 1) C 4 - C 10 2.20 1.25 0.047 29. BD ( 1) C 14 - C 15 /203. BD*( 1) C 10 - C 15 1.05 1.01 0.029 29. BD ( 1) C 14 - C 15 /209. BD*( 1) C 13 - C 14 0.72 0.98 0.024 29. BD ( 1) C 14 - C 15 /210. BD*( 1) C 13 - H 20 2.05 1.02 0.041 29. BD ( 1) C 14 - C 15 /215. BD*( 1) C 15 - H 16 0.59 1.01 0.022 29. BD ( 1) C 14 - C 15 /216. BD*( 1) C 15 - H 17 0.57 1.00 0.021 30. BD ( 1) C 14 - H 18 /211. BD*( 1) C 13 - H 21 2.82 0.91 0.045 30. BD ( 1) C 14 - H 18 /216. BD*( 1) C 15 - H 17 2.61 0.90 0.043 31. BD ( 1) C 14 - H 19 /140. RY*( 2) C 13 0.58 1.49 0.026 31. BD ( 1) C 14 - H 19 /161. RY*( 3) C 15 0.51 1.42 0.024 31. BD ( 1) C 14 - H 19 /203. BD*( 1) C 10 - C 15 3.43 0.90 0.050 31. BD ( 1) C 14 - H 19 /206. BD*( 1) C 12 - C 13 2.70 0.87 0.043 32. BD ( 1) C 15 - H 16 /111. RY*( 3) C 10 0.76 1.41 0.029 32. BD ( 1) C 15 - H 16 /150. RY*( 2) C 14 0.69 1.51 0.029 32. BD ( 1) C 15 - H 16 /201. BD*( 1) C 10 - C 11 2.05 1.15 0.043 32. BD ( 1) C 15 - H 16 /202. BD*( 2) C 10 - C 11 2.21 0.55 0.032 32. BD ( 1) C 15 - H 16 /209. BD*( 1) C 13 - C 14 3.38 0.87 0.049 33. BD ( 1) C 15 - H 17 /111. RY*( 3) C 10 0.77 1.41 0.030 33. BD ( 1) C 15 - H 17 /201. BD*( 1) C 10 - C 11 1.00 1.15 0.030 33. BD ( 1) C 15 - H 17 /202. BD*( 2) C 10 - C 11 4.14 0.55 0.044 33. BD ( 1) C 15 - H 17 /213. BD*( 1) C 14 - H 18 2.73 0.90 0.044 34. CR ( 1) C 1 / 58. RY*( 3) C 2 0.77 10.75 0.081 34. CR ( 1) C 1 / 97. RY*( 2) C 6 0.51 10.94 0.067 35. CR ( 1) C 2 / 48. RY*( 3) C 1 0.96 10.75 0.091 36. CR ( 1) C 3 / 58. RY*( 3) C 2 1.09 10.75 0.097 36. CR ( 1) C 3 / 76. RY*( 1) C 4 1.00 11.36 0.095 36. CR ( 1) C 3 /194. BD*( 1) C 4 - C 5 0.55 10.72 0.069 36. CR ( 1) C 3 /196. BD*( 1) C 4 - C 10 0.60 10.72 0.072 37. CR ( 1) C 4 / 68. RY*( 3) C 3 0.92 10.95 0.090 37. CR ( 1) C 4 / 87. RY*( 2) C 5 1.29 10.85 0.106 37. CR ( 1) C 4 / 88. RY*( 3) C 5 0.98 10.85 0.092 37. CR ( 1) C 4 /110. RY*( 2) C 10 1.49 11.14 0.115 37. CR ( 1) C 4 /112. RY*( 4) C 10 0.50 11.44 0.068 37. CR ( 1) C 4 /194. BD*( 1) C 4 - C 5 0.86 10.69 0.086 37. CR ( 1) C 4 /196. BD*( 1) C 4 - C 10 0.62 10.68 0.073 37. CR ( 1) C 4 /197. BD*( 1) C 5 - C 6 0.96 10.45 0.090 37. CR ( 1) C 4 /198. BD*( 1) C 5 - H 9 0.80 10.48 0.082 37. CR ( 1) C 4 /201. BD*( 1) C 10 - C 11 1.16 10.69 0.100 37. CR ( 1) C 4 /203. BD*( 1) C 10 - C 15 0.97 10.44 0.090 38. CR ( 1) C 5 / 76. RY*( 1) C 4 1.13 11.34 0.101 38. CR ( 1) C 5 / 77. RY*( 2) C 4 1.65 11.16 0.121 38. CR ( 1) C 5 / 97. RY*( 2) C 6 0.82 10.92 0.084 38. CR ( 1) C 5 / 98. RY*( 3) C 6 0.58 11.06 0.071 38. CR ( 1) C 5 /191. BD*( 1) C 3 - C 4 0.99 10.46 0.091 38. CR ( 1) C 5 /194. BD*( 1) C 4 - C 5 0.89 10.71 0.088 38. CR ( 1) C 5 /196. BD*( 1) C 4 - C 10 1.41 10.70 0.111 39. CR ( 1) C 6 / 48. RY*( 3) C 1 0.88 10.75 0.087 39. CR ( 1) C 6 / 89. RY*( 4) C 5 0.57 11.28 0.071 39. CR ( 1) C 6 /194. BD*( 1) C 4 - C 5 0.75 10.72 0.081 40. CR ( 1) C 10 / 77. RY*( 2) C 4 1.49 11.14 0.115 40. CR ( 1) C 10 / 79. RY*( 4) C 4 0.50 11.44 0.068 40. CR ( 1) C 10 /120. RY*( 2) C 11 1.29 10.85 0.106 40. CR ( 1) C 10 /121. RY*( 3) C 11 0.98 10.85 0.092 40. CR ( 1) C 10 /161. RY*( 3) C 15 0.92 10.95 0.090 40. CR ( 1) C 10 /191. BD*( 1) C 3 - C 4 0.97 10.44 0.090 40. CR ( 1) C 10 /194. BD*( 1) C 4 - C 5 1.16 10.69 0.100 40. CR ( 1) C 10 /196. BD*( 1) C 4 - C 10 0.62 10.68 0.073 40. CR ( 1) C 10 /201. BD*( 1) C 10 - C 11 0.86 10.69 0.086 40. CR ( 1) C 10 /204. BD*( 1) C 11 - C 12 0.96 10.45 0.090 40. CR ( 1) C 10 /205. BD*( 1) C 11 - H 24 0.80 10.48 0.082 41. CR ( 1) C 11 /109. RY*( 1) C 10 1.13 11.34 0.101 41. CR ( 1) C 11 /110. RY*( 2) C 10 1.65 11.16 0.121 41. CR ( 1) C 11 /130. RY*( 2) C 12 0.82 10.92 0.084 41. CR ( 1) C 11 /131. RY*( 3) C 12 0.58 11.06 0.071 41. CR ( 1) C 11 /196. BD*( 1) C 4 - C 10 1.41 10.70 0.111 41. CR ( 1) C 11 /201. BD*( 1) C 10 - C 11 0.89 10.71 0.088 41. CR ( 1) C 11 /203. BD*( 1) C 10 - C 15 0.99 10.46 0.091 42. CR ( 1) C 12 /122. RY*( 4) C 11 0.57 11.28 0.071 42. CR ( 1) C 12 /141. RY*( 3) C 13 0.88 10.75 0.087 42. CR ( 1) C 12 /201. BD*( 1) C 10 - C 11 0.75 10.72 0.081 43. CR ( 1) C 13 /130. RY*( 2) C 12 0.51 10.94 0.067 43. CR ( 1) C 13 /151. RY*( 3) C 14 0.77 10.75 0.081 44. CR ( 1) C 14 /141. RY*( 3) C 13 0.96 10.75 0.091 45. CR ( 1) C 15 /109. RY*( 1) C 10 1.00 11.36 0.095 45. CR ( 1) C 15 /151. RY*( 3) C 14 1.09 10.75 0.097 45. CR ( 1) C 15 /196. BD*( 1) C 4 - C 10 0.60 10.72 0.072 45. CR ( 1) C 15 /201. BD*( 1) C 10 - C 11 0.55 10.72 0.069 195. BD*( 2) C 4 - C 5 /193. BD*( 1) C 3 - H 26 0.53 0.35 0.044 195. BD*( 2) C 4 - C 5 /200. BD*( 1) C 6 - H 8 0.60 0.35 0.046 202. BD*( 2) C 10 - C 11 /207. BD*( 1) C 12 - H 22 0.60 0.35 0.046 202. BD*( 2) C 10 - C 11 /216. BD*( 1) C 15 - H 17 0.53 0.35 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C12H18) 1. BD ( 1) C 1 - C 2 1.98522 -0.57567 199(v),192(v),97(v),185(g) 188(g),67(v),66(v),96(v) 189(g),187(g) 2. BD ( 1) C 1 - C 6 1.98382 -0.57779 189(v),198(v),56(v),197(g) 87(v),184(g),187(g),200(g) 199(g) 3. BD ( 1) C 1 - H 29 1.98126 -0.47206 190(v),200(v),96(v) 4. BD ( 1) C 1 - H 30 1.98304 -0.47125 197(v),188(v),98(v),57(v) 5. BD ( 1) C 2 - C 3 1.98469 -0.57637 196(v),187(v),191(g),77(v) 46(v),184(g),192(g),193(g) 6. BD ( 1) C 2 - H 27 1.98243 -0.47152 191(v),185(v),47(v),68(v) 7. BD ( 1) C 2 - H 28 1.98138 -0.47158 186(v),193(v) 8. BD ( 1) C 3 - C 4 1.97130 -0.58097 201(v),198(v),194(g),196(g) 109(v),189(v),56(v),188(g) 86(v),192(g) 9. BD ( 1) C 3 - H 25 1.97488 -0.47256 184(v),195(v),194(v),78(v) 57(v) 10. BD ( 1) C 3 - H 26 1.97210 -0.47129 195(v),190(v),194(v),78(v) 11. BD ( 1) C 4 - C 5 1.97410 -0.69871 196(g),203(v),191(g),197(g) 198(g),109(v),97(v),192(v) 96(v),110(v) 12. BD ( 2) C 4 - C 5 1.88197 -0.24011 202(v),200(v),193(v),192(v) 199(v),111(v) 13. BD ( 1) C 4 - C 10 1.96813 -0.70195 194(g),201(g),197(v),204(v) 191(g),203(g),86(v),119(v) 188(v),212(v) 14. BD ( 1) C 5 - C 6 1.98240 -0.59492 196(v),194(g),76(v),187(v) 185(g),46(v),199(g) 15. BD ( 1) C 5 - H 9 1.97871 -0.49027 191(v),185(v),194(g),77(v) 205(r) 16. BD ( 1) C 6 - H 7 1.97487 -0.47118 184(v),194(v),195(v),47(v) 88(v) 17. BD ( 1) C 6 - H 8 1.96855 -0.47298 195(v),186(v),194(v),88(v) 18. BD ( 1) C 10 - C 11 1.97410 -0.69871 196(g),191(v),203(g),204(g) 205(g),76(v),130(v),215(v) 129(v),77(v) 19. BD ( 2) C 10 - C 11 1.88197 -0.24011 195(v),207(v),216(v),215(v) 208(v),78(v) 20. BD ( 1) C 10 - C 15 1.97130 -0.58097 194(v),205(v),201(g),196(g) 76(v),214(v),149(v),212(g) 119(v),215(g) 21. BD ( 1) C 11 - C 12 1.98240 -0.59492 196(v),201(g),109(v),210(v) 206(g),139(v),208(g) 22. BD ( 1) C 11 - H 24 1.97871 -0.49027 203(v),206(v),201(g),110(v) 198(r) 23. BD ( 1) C 12 - C 13 1.98382 -0.57779 214(v),205(v),149(v),204(g) 120(v),209(g),210(g),207(g) 208(g) 24. BD ( 1) C 12 - H 22 1.96855 -0.47298 202(v),211(v),201(v),121(v) 25. BD ( 1) C 12 - H 23 1.97487 -0.47118 209(v),201(v),202(v),140(v) 121(v) 26. BD ( 1) C 13 - C 14 1.98522 -0.57567 208(v),215(v),130(v),206(g) 212(g),160(v),159(v),129(v) 214(g),210(g) 27. BD ( 1) C 13 - H 20 1.98304 -0.47125 204(v),212(v),131(v),150(v) 28. BD ( 1) C 13 - H 21 1.98126 -0.47206 213(v),207(v),129(v) 29. BD ( 1) C 14 - C 15 1.98469 -0.57637 196(v),210(v),203(g),110(v) 139(v),209(g),215(g),216(g) 30. BD ( 1) C 14 - H 18 1.98138 -0.47158 211(v),216(v) 31. BD ( 1) C 14 - H 19 1.98243 -0.47152 203(v),206(v),140(v),161(v) 32. BD ( 1) C 15 - H 16 1.97488 -0.47256 209(v),202(v),201(v),111(v) 150(v) 33. BD ( 1) C 15 - H 17 1.97210 -0.47129 202(v),213(v),201(v),111(v) 34. CR ( 1) C 1 1.99931 -10.04054 58(v),97(v) 35. CR ( 1) C 2 1.99932 -10.04211 48(v) 36. CR ( 1) C 3 1.99929 -10.04326 58(v),76(v),196(v),194(v) 37. CR ( 1) C 4 1.99884 -10.00683 110(v),87(v),201(v),88(v) 203(v),197(v),68(v),194(g) 198(v),196(g),112(v) 38. CR ( 1) C 5 1.99906 -10.02491 77(v),196(v),76(v),191(v) 194(g),97(v),98(v) 39. CR ( 1) C 6 1.99929 -10.04377 48(v),194(v),89(v) 40. CR ( 1) C 10 1.99884 -10.00683 77(v),120(v),194(v),121(v) 191(v),204(v),161(v),201(g) 205(v),196(g),79(v) 41. CR ( 1) C 11 1.99906 -10.02491 110(v),196(v),109(v),203(v) 201(g),130(v),131(v) 42. CR ( 1) C 12 1.99929 -10.04377 141(v),201(v),122(v) 43. CR ( 1) C 13 1.99931 -10.04054 151(v),130(v) 44. CR ( 1) C 14 1.99932 -10.04211 141(v) 45. CR ( 1) C 15 1.99929 -10.04326 151(v),109(v),196(v),201(v) 46. RY*( 1) C 1 0.00385 1.14629 47. RY*( 2) C 1 0.00132 1.01963 48. RY*( 3) C 1 0.00105 0.70545 49. RY*( 4) C 1 0.00042 1.52707 50. RY*( 5) C 1 0.00024 1.87281 51. RY*( 6) C 1 0.00010 2.21674 52. RY*( 7) C 1 0.00010 2.05551 53. RY*( 8) C 1 0.00001 2.02004 54. RY*( 9) C 1 0.00002 1.93231 55. RY*( 10) C 1 0.00000 3.95859 56. RY*( 1) C 2 0.00388 1.13699 57. RY*( 2) C 2 0.00137 1.04046 58. RY*( 3) C 2 0.00111 0.70490 59. RY*( 4) C 2 0.00049 1.50751 60. RY*( 5) C 2 0.00026 1.88592 61. RY*( 6) C 2 0.00011 2.22367 62. RY*( 7) C 2 0.00008 2.16521 63. RY*( 8) C 2 0.00002 1.90289 64. RY*( 9) C 2 0.00001 2.03475 65. RY*( 10) C 2 0.00000 3.91720 66. RY*( 1) C 3 0.00325 1.01498 67. RY*( 2) C 3 0.00178 1.12218 68. RY*( 3) C 3 0.00135 0.94440 69. RY*( 4) C 3 0.00040 1.97541 70. RY*( 5) C 3 0.00029 1.60659 71. RY*( 6) C 3 0.00009 1.98222 72. RY*( 7) C 3 0.00006 2.09105 73. RY*( 8) C 3 0.00004 1.93033 74. RY*( 9) C 3 0.00001 2.17910 75. RY*( 10) C 3 0.00001 4.08432 76. RY*( 1) C 4 0.00554 1.31177 77. RY*( 2) C 4 0.00363 1.13718 78. RY*( 3) C 4 0.00312 0.93970 79. RY*( 4) C 4 0.00063 1.43503 80. RY*( 5) C 4 0.00047 1.69447 81. RY*( 6) C 4 0.00019 2.45667 82. RY*( 7) C 4 0.00012 3.17680 83. RY*( 8) C 4 0.00005 1.84049 84. RY*( 9) C 4 0.00005 3.20754 85. RY*( 10) C 4 0.00001 2.50640 86. RY*( 1) C 5 0.00389 1.24890 87. RY*( 2) C 5 0.00223 0.84196 88. RY*( 3) C 5 0.00186 0.84396 89. RY*( 4) C 5 0.00036 1.23594 90. RY*( 5) C 5 0.00019 1.86334 91. RY*( 6) C 5 0.00011 2.15151 92. RY*( 7) C 5 0.00008 2.44706 93. RY*( 8) C 5 0.00001 1.86918 94. RY*( 9) C 5 0.00001 2.37824 95. RY*( 10) C 5 0.00002 3.88713 96. RY*( 1) C 6 0.00331 0.97835 97. RY*( 2) C 6 0.00163 0.89787 98. RY*( 3) C 6 0.00145 1.03319 99. RY*( 4) C 6 0.00046 1.94836 100. RY*( 5) C 6 0.00028 1.51722 101. RY*( 6) C 6 0.00011 2.15560 102. RY*( 7) C 6 0.00004 2.20014 103. RY*( 8) C 6 0.00001 2.04320 104. RY*( 9) C 6 0.00001 1.91009 105. RY*( 10) C 6 0.00001 3.86412 106. RY*( 1) H 7 0.00132 0.66825 107. RY*( 1) H 8 0.00178 0.67965 108. RY*( 1) H 9 0.00128 0.68074 109. RY*( 1) C 10 0.00554 1.31177 110. RY*( 2) C 10 0.00363 1.13718 111. RY*( 3) C 10 0.00312 0.93970 112. RY*( 4) C 10 0.00063 1.43503 113. RY*( 5) C 10 0.00047 1.69447 114. RY*( 6) C 10 0.00019 2.45667 115. RY*( 7) C 10 0.00012 3.17680 116. RY*( 8) C 10 0.00005 1.84049 117. RY*( 9) C 10 0.00005 3.20754 118. RY*( 10) C 10 0.00001 2.50640 119. RY*( 1) C 11 0.00389 1.24890 120. RY*( 2) C 11 0.00223 0.84196 121. RY*( 3) C 11 0.00186 0.84396 122. RY*( 4) C 11 0.00036 1.23594 123. RY*( 5) C 11 0.00019 1.86334 124. RY*( 6) C 11 0.00011 2.15151 125. RY*( 7) C 11 0.00008 2.44706 126. RY*( 8) C 11 0.00001 1.86918 127. RY*( 9) C 11 0.00001 2.37824 128. RY*( 10) C 11 0.00002 3.88713 129. RY*( 1) C 12 0.00331 0.97835 130. RY*( 2) C 12 0.00163 0.89787 131. RY*( 3) C 12 0.00145 1.03319 132. RY*( 4) C 12 0.00046 1.94836 133. RY*( 5) C 12 0.00028 1.51722 134. RY*( 6) C 12 0.00011 2.15560 135. RY*( 7) C 12 0.00004 2.20014 136. RY*( 8) C 12 0.00001 2.04320 137. RY*( 9) C 12 0.00001 1.91009 138. RY*( 10) C 12 0.00001 3.86412 139. RY*( 1) C 13 0.00385 1.14629 140. RY*( 2) C 13 0.00132 1.01963 141. RY*( 3) C 13 0.00105 0.70545 142. RY*( 4) C 13 0.00042 1.52707 143. RY*( 5) C 13 0.00024 1.87281 144. RY*( 6) C 13 0.00010 2.21674 145. RY*( 7) C 13 0.00010 2.05551 146. RY*( 8) C 13 0.00001 2.02004 147. RY*( 9) C 13 0.00002 1.93231 148. RY*( 10) C 13 0.00000 3.95859 149. RY*( 1) C 14 0.00388 1.13699 150. RY*( 2) C 14 0.00137 1.04046 151. RY*( 3) C 14 0.00111 0.70490 152. RY*( 4) C 14 0.00049 1.50751 153. RY*( 5) C 14 0.00026 1.88592 154. RY*( 6) C 14 0.00011 2.22367 155. RY*( 7) C 14 0.00008 2.16521 156. RY*( 8) C 14 0.00002 1.90289 157. RY*( 9) C 14 0.00001 2.03475 158. RY*( 10) C 14 0.00000 3.91720 159. RY*( 1) C 15 0.00325 1.01498 160. RY*( 2) C 15 0.00178 1.12218 161. RY*( 3) C 15 0.00135 0.94440 162. RY*( 4) C 15 0.00040 1.97541 163. RY*( 5) C 15 0.00029 1.60659 164. RY*( 6) C 15 0.00009 1.98222 165. RY*( 7) C 15 0.00006 2.09105 166. RY*( 8) C 15 0.00004 1.93033 167. RY*( 9) C 15 0.00001 2.17910 168. RY*( 10) C 15 0.00001 4.08432 169. RY*( 1) H 16 0.00125 0.73902 170. RY*( 1) H 17 0.00161 0.70495 171. RY*( 1) H 18 0.00162 0.68323 172. RY*( 1) H 19 0.00119 0.66177 173. RY*( 1) H 20 0.00123 0.66206 174. RY*( 1) H 21 0.00164 0.67895 175. RY*( 1) H 22 0.00178 0.67965 176. RY*( 1) H 23 0.00132 0.66825 177. RY*( 1) H 24 0.00128 0.68074 178. RY*( 1) H 25 0.00125 0.73902 179. RY*( 1) H 26 0.00161 0.70495 180. RY*( 1) H 27 0.00119 0.66177 181. RY*( 1) H 28 0.00162 0.68323 182. RY*( 1) H 29 0.00164 0.67895 183. RY*( 1) H 30 0.00123 0.66206 184. BD*( 1) C 1 - C 2 0.01691 0.40114 185. BD*( 1) C 1 - C 6 0.01418 0.40305 186. BD*( 1) C 1 - H 29 0.01513 0.43355 187. BD*( 1) C 1 - H 30 0.01211 0.43959 188. BD*( 1) C 2 - C 3 0.01145 0.40339 189. BD*( 1) C 2 - H 27 0.01128 0.43826 190. BD*( 1) C 2 - H 28 0.01534 0.43197 191. BD*( 1) C 3 - C 4 0.02912 0.43221 192. BD*( 1) C 3 - H 25 0.01406 0.43626 193. BD*( 1) C 3 - H 26 0.01715 0.42679 194. BD*( 1) C 4 - C 5 0.02344 0.68056 195. BD*( 2) C 4 - C 5 0.13587 0.07851 202(v),200(v) 196. BD*( 1) C 4 - C 10 0.03083 0.67496 197. BD*( 1) C 5 - C 6 0.01479 0.44816 198. BD*( 1) C 5 - H 9 0.01559 0.47212 199. BD*( 1) C 6 - H 7 0.01410 0.43439 200. BD*( 1) C 6 - H 8 0.01969 0.42973 201. BD*( 1) C 10 - C 11 0.02344 0.68056 202. BD*( 2) C 10 - C 11 0.13587 0.07851 195(v),207(v) 203. BD*( 1) C 10 - C 15 0.02912 0.43221 204. BD*( 1) C 11 - C 12 0.01479 0.44816 205. BD*( 1) C 11 - H 24 0.01559 0.47212 206. BD*( 1) C 12 - C 13 0.01418 0.40305 207. BD*( 1) C 12 - H 22 0.01969 0.42973 208. BD*( 1) C 12 - H 23 0.01410 0.43439 209. BD*( 1) C 13 - C 14 0.01691 0.40114 210. BD*( 1) C 13 - H 20 0.01211 0.43959 211. BD*( 1) C 13 - H 21 0.01513 0.43355 212. BD*( 1) C 14 - C 15 0.01145 0.40339 213. BD*( 1) C 14 - H 18 0.01534 0.43197 214. BD*( 1) C 14 - H 19 0.01128 0.43826 215. BD*( 1) C 15 - H 16 0.01406 0.43626 216. BD*( 1) C 15 - H 17 0.01715 0.42679 ------------------------------- Total Lewis 89.07982 ( 98.9776%) Valence non-Lewis 0.79126 ( 0.8792%) Rydberg non-Lewis 0.12892 ( 0.1432%) ------------------------------- Total unit 1 90.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C12H18\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C12H18\\0,1\C\C,1,1.527034224\C,2,1.535089054,1,109.5821101\C,3,1.52 591486,2,115.6355259,1,47.29380144,0\C,4,1.350614478,3,117.0532747,2,- 14.2988939,0\C,1,1.529099055,2,107.6520231,3,-63.53193807,0\H,6,1.1162 94383,1,108.5309585,2,169.81559,0\H,6,1.115743174,1,110.6096147,2,-72. 67534254,0\H,5,1.099378674,6,111.2005167,1,162.9493055,0\C,4,1.3618605 06,3,119.5004891,2,167.5875742,0\C,10,1.350614478,4,123.4173939,3,177. 987134,0\C,11,1.50927811,10,125.9808286,4,-176.8595157,0\C,12,1.529099 055,11,112.7055687,10,17.04594402,0\C,13,1.527034224,12,107.6520231,11 ,-48.50206038,0\C,10,1.52591486,4,119.5004891,3,0.,0\H,15,1.113239573, 10,111.4310438,4,-47.81544725,0\H,15,1.115797589,10,107.5676553,4,70.4 9979552,0\H,14,1.116818751,15,110.2479336,10,73.08022917,0\H,14,1.1170 7265,15,110.2329872,10,-168.9926106,0\H,13,1.116721534,14,111.0340436, 15,-175.5085347,0\H,13,1.116453876,14,109.6893169,15,-56.76269945,0\H, 12,1.115743174,13,110.6096147,14,72.67534254,0\H,12,1.116294383,13,108 .5309585,14,-169.81559,0\H,11,1.099378674,10,122.8186545,4,3.13521426, 0\H,3,1.113239573,2,104.9893843,1,170.5263948,0\H,3,1.115797589,2,108. 89146,1,-73.90892118,0\H,2,1.11707265,3,110.2329872,4,168.9926106,0\H, 2,1.116818751,3,110.2479336,4,-73.08022917,0\H,1,1.116453876,2,109.689 3169,3,56.76269945,0\H,1,1.116721534,2,111.0340436,3,175.5085347,0\\Ve rsion=ES64L-G16RevB.01\State=1-A'\HF=-468.0805194\RMSD=4.928e-09\Dipol e=-0.0112074,-0.039839,0.0423035\Quadrupole=0.1634083,-0.2490032,0.085 5949,0.4526478,0.2812797,-0.7058966\PG=CS [X(C12H18)]\\@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 2 minutes 14.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 15.4 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:20:43 2019.