Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610675/Gau-1410.inp" -scrdir="/scratch/webmo-5066/610675/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1411. 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; ------ C14H12 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 20 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.309 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.54 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 120. D1 0. D2 -180. D3 0. D4 0. D5 0. D6 180. D7 -180. D8 -180. D9 -180. D10 -180. D11 180. D12 -180. D13 -180. D14 -180. D15 0. D16 0. D17 0. D18 -180. D19 180. D20 180. D21 -180. D22 -180. D23 0. 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 1.309000 3 6 0 1.333679 0.000000 2.079000 4 6 0 2.567332 0.000000 1.366750 5 6 0 3.800985 0.000000 2.079000 6 6 0 3.800985 0.000000 3.503500 7 6 0 2.567332 0.000000 4.215750 8 6 0 1.333679 0.000000 3.503500 9 1 0 0.389711 0.000000 4.048500 10 1 0 2.567332 0.000000 5.305750 11 1 0 4.744953 0.000000 4.048500 12 1 0 4.744953 0.000000 1.534000 13 1 0 2.567332 0.000000 0.276750 14 1 0 -0.943968 0.000000 1.854000 15 6 0 -1.333679 0.000000 -0.770000 16 6 0 -1.333679 0.000000 -2.194500 17 6 0 -2.567332 0.000000 -2.906750 18 6 0 -3.800985 0.000000 -2.194500 19 6 0 -3.800985 0.000000 -0.770000 20 6 0 -2.567332 0.000000 -0.057750 21 1 0 -2.567332 0.000000 1.032250 22 1 0 -4.744953 0.000000 -0.225000 23 1 0 -4.744953 0.000000 -2.739500 24 1 0 -2.567332 0.000000 -3.996750 25 1 0 -0.389711 0.000000 -2.739500 26 1 0 0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 C 2.470008 1.540000 0.000000 4 C 2.908471 2.567982 1.424500 0.000000 5 C 4.332405 3.878194 2.467306 1.424500 0.000000 6 C 5.169333 4.389000 2.849000 2.467306 1.424500 7 C 4.935964 3.878194 2.467306 2.849000 2.467306 8 C 3.748761 2.567982 1.424500 2.467306 2.849000 9 H 4.067214 2.767081 2.184034 3.454536 3.939000 10 H 5.894250 4.750285 3.454536 3.939000 3.454536 11 H 6.237382 5.479000 3.939000 3.454536 2.184034 12 H 4.986756 4.750285 3.454536 2.184034 1.090000 13 H 2.582206 2.767081 2.184034 1.090000 2.184034 14 H 2.080479 1.090000 2.288733 3.544946 4.750285 15 C 1.540000 2.470008 3.902768 4.447875 5.872102 16 C 2.567982 3.748761 5.037619 5.282082 6.680388 17 C 3.878194 4.935964 6.330529 6.680388 8.087841 18 C 4.389000 5.169333 6.680388 7.296436 8.720824 19 C 3.878194 4.332405 5.872102 6.717230 8.118298 20 C 2.567982 2.908471 4.447875 5.328600 6.717230 21 H 2.767081 2.582206 4.039007 5.145549 6.453771 22 H 4.750285 4.986756 6.500630 7.483528 8.851072 23 H 5.479000 6.237382 7.756785 8.386347 9.810760 24 H 4.750285 5.894250 7.220293 7.425087 8.801716 25 H 2.767081 4.067214 5.117423 5.060178 6.385913 26 H 1.090000 2.080479 2.652782 2.508007 3.879166 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 H 1.090000 2.184034 3.454536 4.355242 2.514500 12 H 2.184034 3.454536 3.939000 5.029000 4.355242 13 H 3.454536 3.939000 3.454536 4.355242 5.029000 14 H 5.023488 4.231677 2.812210 2.567982 4.923800 15 C 6.680388 6.330529 5.037619 5.117423 7.220293 16 C 7.670201 7.503945 6.291423 6.476506 8.454090 17 C 9.035861 8.780364 7.503945 7.557752 9.685553 18 C 9.500377 9.035861 7.670201 7.519108 9.839168 19 C 8.720824 8.087841 6.680388 6.385913 8.801716 20 C 7.296436 6.680388 5.282082 5.060178 7.425087 21 H 6.830999 6.041478 4.617896 4.223964 6.680388 22 H 9.323882 8.555103 7.131023 6.680388 9.168354 23 H 10.583389 10.091829 8.713485 8.511270 10.871778 24 H 9.839168 9.685553 8.454090 8.571473 10.625502 25 H 7.519108 7.557752 6.476506 6.832602 8.571473 26 H 4.955089 5.029916 4.067214 4.626818 6.071786 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 6.097512 5.697914 3.849279 0.000000 15 C 7.756785 6.500630 4.039007 2.652782 0.000000 16 C 8.713485 7.131023 4.617896 4.067214 1.424500 17 C 10.091829 8.555103 6.041478 5.029916 2.467306 18 C 10.583389 9.323882 6.830999 4.955089 2.849000 19 C 9.810760 8.851072 6.453771 3.879166 2.467306 20 C 8.386347 7.483528 5.145549 2.508007 1.424500 21 H 7.909948 7.329480 5.189948 1.819502 2.184034 22 H 10.407744 9.651549 7.329480 4.332405 3.454536 23 H 11.667702 10.407744 7.909948 5.962192 3.939000 24 H 10.871778 9.168354 6.680388 6.071786 3.454536 25 H 8.511270 6.680388 4.223964 4.626818 2.184034 26 H 5.962192 4.332405 1.819502 3.052786 2.288733 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 C 2.849000 2.467306 1.424500 0.000000 20 C 2.467306 2.849000 2.467306 1.424500 0.000000 21 H 3.454536 3.939000 3.454536 2.184034 1.090000 22 H 3.939000 3.454536 2.184034 1.090000 2.184034 23 H 3.454536 2.184034 1.090000 2.184034 3.454536 24 H 2.184034 1.090000 2.184034 3.454536 3.939000 25 H 1.090000 2.184034 3.454536 3.939000 3.454536 26 H 2.812210 4.231677 5.023488 4.750285 3.544946 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 4.355242 2.514500 0.000000 24 H 5.029000 4.355242 2.514500 0.000000 25 H 4.355242 5.029000 4.355242 2.514500 0.000000 26 H 3.849279 5.697914 6.097512 4.923800 2.567982 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2H[SGH(C14H12)] Deg. of freedom 25 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566814 0.327250 0.000000 2 6 0 0.566814 -0.327250 0.000000 3 6 0 0.566814 -1.867250 -0.000000 4 6 0 -0.666840 -2.579500 -0.000000 5 6 0 -0.666840 -4.004000 -0.000000 6 6 0 0.566814 -4.716250 -0.000000 7 6 0 1.800467 -4.004000 -0.000000 8 6 0 1.800467 -2.579500 -0.000000 9 1 0 2.744435 -2.034500 -0.000000 10 1 0 2.744435 -4.549000 -0.000000 11 1 0 0.566814 -5.806250 -0.000000 12 1 0 -1.610807 -4.549000 -0.000000 13 1 0 -1.610807 -2.034500 -0.000000 14 1 0 1.510781 0.217750 0.000000 15 6 0 -0.566814 1.867250 -0.000000 16 6 0 -1.800467 2.579500 -0.000000 17 6 0 -1.800467 4.004000 -0.000000 18 6 0 -0.566814 4.716250 -0.000000 19 6 0 0.666840 4.004000 -0.000000 20 6 0 0.666840 2.579500 -0.000000 21 1 0 1.610807 2.034500 -0.000000 22 1 0 1.610807 4.549000 -0.000000 23 1 0 -0.566814 5.806250 -0.000000 24 1 0 -2.744435 4.549000 -0.000000 25 1 0 -2.744435 2.034500 -0.000000 26 1 0 -1.510781 -0.217750 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5953670 0.2620468 0.2380151 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 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 **** 18 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 **** 19 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 **** 20 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 **** 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 **** There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 28 symmetry adapted cartesian basis functions of BG symmetry. There are 28 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 89 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of BG symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 89 symmetry adapted basis functions of BU symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 723.7576114515 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 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= 234 RedAO= T EigKep= 5.49D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 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 (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BG) (BG) (AU) (AU) Virtual (BG) (BG) (AU) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (BU) (AU) (AU) (BG) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (BU) (AG) (BG) (BG) (AU) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. 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) = -540.688035822 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0116 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BG) (AU) (AU) Virtual (BG) (BG) (AU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (BG) (AU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (BU) (AG) (BG) (BG) (AU) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.20732 -10.20732 -10.19758 -10.19758 -10.19674 Alpha occ. eigenvalues -- -10.19674 -10.19528 -10.19528 -10.19525 -10.19525 Alpha occ. eigenvalues -- -10.19518 -10.19518 -10.19252 -10.19146 -0.84730 Alpha occ. eigenvalues -- -0.83834 -0.79321 -0.74425 -0.73707 -0.73643 Alpha occ. eigenvalues -- -0.70572 -0.62187 -0.60415 -0.60118 -0.58144 Alpha occ. eigenvalues -- -0.54496 -0.51784 -0.50530 -0.46760 -0.46080 Alpha occ. eigenvalues -- -0.44940 -0.43294 -0.42595 -0.41926 -0.41267 Alpha occ. eigenvalues -- -0.40746 -0.37614 -0.36786 -0.35595 -0.34911 Alpha occ. eigenvalues -- -0.34571 -0.33678 -0.32879 -0.30417 -0.25419 Alpha occ. eigenvalues -- -0.24559 -0.24544 -0.20724 Alpha virt. eigenvalues -- -0.04301 -0.00584 -0.00524 0.01179 0.06890 Alpha virt. eigenvalues -- 0.08804 0.09721 0.09977 0.13195 0.14453 Alpha virt. eigenvalues -- 0.15282 0.15409 0.16166 0.16203 0.17089 Alpha virt. eigenvalues -- 0.17706 0.17800 0.21189 0.23048 0.25338 Alpha virt. eigenvalues -- 0.26700 0.27342 0.28839 0.29208 0.31796 Alpha virt. eigenvalues -- 0.32938 0.33267 0.35299 0.38327 0.45147 Alpha virt. eigenvalues -- 0.45649 0.49817 0.50958 0.52423 0.52651 Alpha virt. eigenvalues -- 0.52894 0.55065 0.55287 0.55292 0.55793 Alpha virt. eigenvalues -- 0.56075 0.58420 0.58430 0.58825 0.58931 Alpha virt. eigenvalues -- 0.59192 0.59992 0.60257 0.60739 0.61123 Alpha virt. eigenvalues -- 0.61232 0.62374 0.62702 0.63178 0.64520 Alpha virt. eigenvalues -- 0.66431 0.67408 0.67735 0.72604 0.74120 Alpha virt. eigenvalues -- 0.76874 0.78073 0.80611 0.81317 0.82869 Alpha virt. eigenvalues -- 0.83679 0.83866 0.84150 0.85600 0.86083 Alpha virt. eigenvalues -- 0.88371 0.90442 0.91075 0.92283 0.92304 Alpha virt. eigenvalues -- 0.93412 0.95084 0.95231 0.96383 0.99274 Alpha virt. eigenvalues -- 1.02243 1.04511 1.04774 1.07365 1.08542 Alpha virt. eigenvalues -- 1.11383 1.12846 1.14203 1.17335 1.17442 Alpha virt. eigenvalues -- 1.19419 1.22587 1.25619 1.25997 1.29829 Alpha virt. eigenvalues -- 1.32871 1.33349 1.33671 1.41395 1.43417 Alpha virt. eigenvalues -- 1.43609 1.44025 1.44628 1.45029 1.46851 Alpha virt. eigenvalues -- 1.47368 1.48874 1.49017 1.50930 1.50994 Alpha virt. eigenvalues -- 1.53495 1.55998 1.60390 1.71825 1.72543 Alpha virt. eigenvalues -- 1.76651 1.78607 1.79992 1.80137 1.84315 Alpha virt. eigenvalues -- 1.86808 1.86974 1.90982 1.91307 1.96322 Alpha virt. eigenvalues -- 1.96415 1.96431 1.97936 2.00194 2.01859 Alpha virt. eigenvalues -- 2.02056 2.09932 2.10318 2.11238 2.11927 Alpha virt. eigenvalues -- 2.12297 2.12812 2.14843 2.20471 2.22937 Alpha virt. eigenvalues -- 2.23273 2.24625 2.27906 2.27909 2.28125 Alpha virt. eigenvalues -- 2.29776 2.32318 2.38246 2.43364 2.47731 Alpha virt. eigenvalues -- 2.49066 2.55635 2.57378 2.57436 2.59842 Alpha virt. eigenvalues -- 2.60136 2.61681 2.67227 2.68491 2.68829 Alpha virt. eigenvalues -- 2.71592 2.72182 2.72589 2.73808 2.78427 Alpha virt. eigenvalues -- 2.89479 2.92601 2.94479 3.10710 3.13849 Alpha virt. eigenvalues -- 3.33296 3.35161 4.04693 4.05184 4.08759 Alpha virt. eigenvalues -- 4.09206 4.11002 4.11364 4.18567 4.23724 Alpha virt. eigenvalues -- 4.32382 4.32634 4.37214 4.45157 4.66041 Alpha virt. eigenvalues -- 4.69944 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- -10.20732 -10.20732 -10.19758 -10.19758 -10.19674 1 1 C 1S 0.00461 -0.00437 0.00004 -0.00011 0.00004 2 2S 0.00003 -0.00004 0.00005 -0.00003 -0.00001 3 2PX -0.00001 0.00006 0.00002 0.00000 -0.00001 4 2PY -0.00016 0.00023 0.00005 0.00003 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00237 -0.00447 -0.00011 -0.00053 0.00110 7 3PX 0.00002 -0.00120 -0.00015 -0.00001 0.00094 8 3PY 0.00127 -0.00102 -0.00037 -0.00062 -0.00041 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00014 0.00026 0.00003 -0.00001 0.00003 11 4YY -0.00042 0.00045 -0.00003 -0.00001 -0.00002 12 4ZZ -0.00019 0.00017 0.00001 -0.00003 0.00000 13 4XY 0.00001 0.00000 -0.00002 0.00001 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00461 0.00437 -0.00004 -0.00011 -0.00004 17 2S 0.00003 0.00004 -0.00005 -0.00003 0.00001 18 2PX 0.00001 0.00006 0.00002 -0.00000 -0.00001 19 2PY 0.00016 0.00023 0.00005 -0.00003 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00237 0.00447 0.00011 -0.00053 -0.00110 22 3PX -0.00002 -0.00120 -0.00015 0.00001 0.00094 23 3PY -0.00127 -0.00102 -0.00037 0.00062 -0.00041 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00014 -0.00026 -0.00003 -0.00001 -0.00003 26 4YY -0.00042 -0.00045 0.00003 -0.00001 0.00002 27 4ZZ -0.00019 -0.00017 -0.00001 -0.00003 -0.00000 28 4XY 0.00001 -0.00000 0.00002 0.00001 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70184 0.70185 -0.00155 -0.00153 -0.00209 32 2S 0.03479 0.03484 -0.00002 -0.00007 -0.00011 33 2PX -0.00001 -0.00005 0.00001 0.00002 -0.00003 34 2PY 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0.349250 -0.037194 0.004483 -0.000075 -0.000007 15 C 0.362240 -0.011866 0.003329 0.000804 -0.000010 0.000000 16 C -0.041429 0.006042 -0.000171 0.000004 0.000000 -0.000000 17 C 0.005104 -0.000258 0.000001 -0.000000 0.000000 -0.000000 18 C 0.000350 0.000015 0.000000 0.000000 -0.000000 0.000000 19 C 0.005674 0.000189 -0.000010 -0.000000 0.000000 -0.000000 20 C -0.054058 -0.014147 0.000804 -0.000020 -0.000000 0.000000 21 H -0.015504 0.003963 0.000382 0.000007 -0.000000 0.000000 22 H -0.000150 0.000015 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000004 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.000132 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 25 H -0.008659 0.000171 0.000000 -0.000003 -0.000000 0.000000 26 H 0.349250 -0.056371 -0.015892 0.003700 0.000355 -0.000018 7 8 9 10 11 12 1 C -0.000258 0.006042 0.000171 0.000002 -0.000000 0.000015 2 C 0.005104 -0.041429 -0.008659 -0.000132 0.000004 -0.000150 3 C -0.012649 0.512353 -0.040941 0.003051 0.000497 0.003068 4 C -0.036977 -0.060167 0.005194 0.000651 0.004263 -0.037812 5 C -0.025102 -0.038233 0.000241 0.004101 -0.041569 0.356412 6 C 0.538931 -0.035637 0.004157 -0.040979 0.358781 -0.041084 7 C 4.890544 0.502136 -0.044444 0.356302 -0.041553 0.004029 8 C 0.502136 5.023081 0.354680 -0.037657 0.004190 0.000682 9 H -0.044444 0.354680 0.598280 -0.004413 -0.000150 0.000013 10 H 0.356302 -0.037657 -0.004413 0.590731 -0.004676 -0.000155 11 H -0.041553 0.004190 -0.000150 -0.004676 0.593419 -0.004655 12 H 0.004029 0.000682 0.000013 -0.000155 -0.004655 0.590330 13 H 0.000189 0.005545 -0.000143 0.000013 -0.000149 -0.004301 14 H 0.000124 -0.006587 0.005090 -0.000003 -0.000000 0.000001 15 C 0.000001 -0.000171 0.000000 -0.000000 -0.000000 0.000000 16 C -0.000000 0.000001 0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 0.000004 -0.000003 -0.000000 0.000000 -0.000000 21 H -0.000001 -0.000015 0.000001 0.000000 -0.000000 0.000000 22 H -0.000000 -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 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000008 0.000092 0.000007 0.000000 -0.000000 0.000016 13 14 15 16 17 18 1 C 0.003963 -0.056371 0.362240 -0.041429 0.005104 0.000350 2 C -0.015504 0.349250 -0.011866 0.006042 -0.000258 0.000015 3 C -0.036255 -0.037194 0.003329 -0.000171 0.000001 0.000000 4 C 0.347155 0.004483 0.000804 0.000004 -0.000000 0.000000 5 C -0.043829 -0.000075 -0.000010 0.000000 0.000000 -0.000000 6 C 0.004084 -0.000007 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000189 0.000124 0.000001 -0.000000 0.000000 -0.000000 8 C 0.005545 -0.006587 -0.000171 0.000001 -0.000000 -0.000000 9 H -0.000143 0.005090 0.000000 0.000000 -0.000000 0.000000 10 H 0.000013 -0.000003 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000149 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H -0.004301 0.000001 0.000000 -0.000000 -0.000000 0.000000 13 H 0.599822 -0.000157 0.000382 -0.000015 -0.000001 0.000000 14 H -0.000157 0.607157 -0.015892 0.000092 0.000008 -0.000018 15 C 0.000382 -0.015892 4.658049 0.512353 -0.012649 -0.030964 16 C -0.000015 0.000092 0.512353 5.023081 0.502136 -0.035637 17 C -0.000001 0.000008 -0.012649 0.502136 4.890544 0.538931 18 C 0.000000 -0.000018 -0.030964 -0.035637 0.538931 4.874477 19 C -0.000000 0.000355 -0.016693 -0.038233 -0.025102 0.533934 20 C 0.000007 0.003700 0.524459 -0.060167 -0.036977 -0.035610 21 H 0.000004 0.005279 -0.036255 0.005545 0.000189 0.004084 22 H 0.000000 0.000016 0.003068 0.000682 0.004029 -0.041084 23 H -0.000000 -0.000000 0.000497 0.004190 -0.041553 0.358781 24 H 0.000000 0.000000 0.003051 -0.037657 0.356302 -0.040979 25 H 0.000001 0.000007 -0.040941 0.354680 -0.044444 0.004157 26 H 0.005279 0.006778 -0.037194 -0.006587 0.000124 -0.000007 19 20 21 22 23 24 1 C 0.005674 -0.054058 -0.015504 -0.000150 0.000004 -0.000132 2 C 0.000189 -0.014147 0.003963 0.000015 -0.000000 0.000002 3 C -0.000010 0.000804 0.000382 0.000000 -0.000000 -0.000000 4 C -0.000000 -0.000020 0.000007 -0.000000 0.000000 -0.000000 5 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 6 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 8 C 0.000000 0.000004 -0.000015 -0.000000 -0.000000 0.000000 9 H -0.000000 -0.000003 0.000001 0.000000 0.000000 0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.000000 0.000007 0.000004 0.000000 -0.000000 0.000000 14 H 0.000355 0.003700 0.005279 0.000016 -0.000000 0.000000 15 C -0.016693 0.524459 -0.036255 0.003068 0.000497 0.003051 16 C -0.038233 -0.060167 0.005545 0.000682 0.004190 -0.037657 17 C -0.025102 -0.036977 0.000189 0.004029 -0.041553 0.356302 18 C 0.533934 -0.035610 0.004084 -0.041084 0.358781 -0.040979 19 C 4.891695 0.513144 -0.043829 0.356412 -0.041569 0.004101 20 C 0.513144 5.008120 0.347155 -0.037812 0.004263 0.000651 21 H -0.043829 0.347155 0.599822 -0.004301 -0.000149 0.000013 22 H 0.356412 -0.037812 -0.004301 0.590330 -0.004655 -0.000155 23 H -0.041569 0.004263 -0.000149 -0.004655 0.593419 -0.004676 24 H 0.004101 0.000651 0.000013 -0.000155 -0.004676 0.590731 25 H 0.000241 0.005194 -0.000143 0.000013 -0.000150 -0.004413 26 H -0.000075 0.004483 -0.000157 0.000001 -0.000000 -0.000003 25 26 1 C -0.008659 0.349250 2 C 0.000171 -0.056371 3 C 0.000000 -0.015892 4 C -0.000003 0.003700 5 C -0.000000 0.000355 6 C 0.000000 -0.000018 7 C -0.000000 0.000008 8 C 0.000000 0.000092 9 H 0.000000 0.000007 10 H 0.000000 0.000000 11 H 0.000000 -0.000000 12 H 0.000000 0.000016 13 H 0.000001 0.005279 14 H 0.000007 0.006778 15 C -0.040941 -0.037194 16 C 0.354680 -0.006587 17 C -0.044444 0.000124 18 C 0.004157 -0.000007 19 C 0.000241 -0.000075 20 C 0.005194 0.004483 21 H -0.000143 -0.000157 22 H 0.000013 0.000001 23 H -0.000150 -0.000000 24 H -0.004413 -0.000003 25 H 0.598280 0.005090 26 H 0.005090 0.607157 Mulliken charges: 1 1 C -0.162386 2 C -0.162386 3 C 0.134403 4 C -0.173189 5 C -0.140237 6 C -0.130431 7 C -0.136385 8 C -0.188912 9 H 0.130918 10 H 0.133163 11 H 0.131597 12 H 0.133590 13 H 0.133910 14 H 0.133961 15 C 0.134403 16 C -0.188912 17 C -0.136385 18 C -0.130431 19 C -0.140237 20 C -0.173189 21 H 0.133910 22 H 0.133590 23 H 0.131597 24 H 0.133163 25 H 0.130918 26 H 0.133961 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028425 2 C -0.028425 3 C 0.134403 4 C -0.039279 5 C -0.006647 6 C 0.001166 7 C -0.003222 8 C -0.057994 15 C 0.134403 16 C -0.057994 17 C -0.003222 18 C 0.001166 19 C -0.006647 20 C -0.039279 Electronic spatial extent (au): = 4339.7935 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.2210 YY= -71.4389 ZZ= -88.6738 XY= 0.2159 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8902 YY= 5.6724 ZZ= -11.5626 XY= 0.2159 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -719.8191 YYYY= -4617.9679 ZZZZ= -92.5920 XXXY= 352.3888 XXXZ= -0.0000 YYYX= 351.6602 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -889.9068 XXZZ= -160.2439 YYZZ= -972.1564 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 145.9265 N-N= 7.237576114515D+02 E-N=-2.698054985372D+03 KE= 5.344960231532D+02 Symmetry AG KE= 2.616274101277D+02 Symmetry BG KE= 6.281129021961D+00 Symmetry AU KE= 8.530569605015D+00 Symmetry BU KE= 2.580569143984D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.207325 15.884024 2 (BU)--O -10.207324 15.884219 3 (BU)--O -10.197576 15.881034 4 (AG)--O -10.197576 15.880991 5 (BU)--O -10.196745 15.880090 6 (AG)--O -10.196745 15.880063 7 (BU)--O -10.195275 15.882505 8 (AG)--O -10.195275 15.882454 9 (BU)--O -10.195253 15.882789 10 (AG)--O -10.195253 15.882783 11 (BU)--O -10.195184 15.886923 12 (AG)--O -10.195184 15.886915 13 (AG)--O -10.192515 15.871909 14 (BU)--O -10.191459 15.888377 15 (AG)--O -0.847299 1.457783 16 (BU)--O -0.838337 1.463447 17 (AG)--O -0.793205 1.529335 18 (BU)--O -0.744246 1.571072 19 (BU)--O -0.737069 1.555471 20 (AG)--O -0.736429 1.564808 21 (AG)--O -0.705722 1.668448 22 (BU)--O -0.621865 1.405824 23 (BU)--O -0.604153 1.418882 24 (AG)--O -0.601183 1.432768 25 (AG)--O -0.581436 1.484401 26 (BU)--O -0.544958 1.359190 27 (BU)--O -0.517842 0.977389 28 (AG)--O -0.505302 1.047361 29 (BU)--O -0.467597 1.325033 30 (AG)--O -0.460797 1.317729 31 (AG)--O -0.449401 1.293885 32 (BU)--O -0.432942 1.350980 33 (BU)--O -0.425946 1.312030 34 (AG)--O -0.419257 1.212056 35 (BU)--O -0.412673 1.280684 36 (AG)--O -0.407456 1.410674 37 (AG)--O -0.376143 1.301812 38 (AU)--O -0.367862 0.910849 39 (BG)--O -0.355949 0.929471 40 (BU)--O -0.349106 1.430979 41 (BU)--O -0.345709 1.391537 42 (AG)--O -0.336782 1.428553 43 (AG)--O -0.328786 1.494955 44 (AU)--O -0.304169 1.020424 45 (BG)--O -0.254189 1.101953 46 (BG)--O -0.245589 1.109140 47 (AU)--O -0.245436 1.109913 48 (AU)--O -0.207241 1.224099 49 (BG)--V -0.043015 1.289684 50 (BG)--V -0.005838 1.343456 51 (AU)--V -0.005237 1.348948 52 (AU)--V 0.011787 1.435236 53 (BG)--V 0.068902 1.475767 54 (BU)--V 0.088040 1.012195 55 (AG)--V 0.097205 0.964035 56 (BU)--V 0.099768 0.963198 57 (AG)--V 0.131953 1.206714 58 (AG)--V 0.144526 0.975162 59 (BU)--V 0.152823 1.071215 60 (AU)--V 0.154085 1.685024 61 (BU)--V 0.161664 1.094936 62 (AG)--V 0.162030 1.243753 63 (BG)--V 0.170888 1.709987 64 (AG)--V 0.177055 1.232434 65 (BU)--V 0.178000 1.222717 66 (BU)--V 0.211893 1.964952 67 (AG)--V 0.230484 1.366346 68 (BU)--V 0.253381 1.540358 69 (AG)--V 0.266999 1.674550 70 (BU)--V 0.273417 1.535592 71 (AG)--V 0.288388 1.489302 72 (BU)--V 0.292077 1.520105 73 (AG)--V 0.317957 1.669833 74 (BU)--V 0.329379 1.842300 75 (BU)--V 0.332667 1.920006 76 (AG)--V 0.352988 1.850833 77 (AG)--V 0.383270 1.718687 78 (AG)--V 0.451472 2.028044 79 (BU)--V 0.456488 1.822846 80 (BU)--V 0.498173 1.980444 81 (AU)--V 0.509582 1.992293 82 (BU)--V 0.524231 2.398874 83 (AG)--V 0.526507 2.520184 84 (BG)--V 0.528937 2.018019 85 (AG)--V 0.550652 2.176716 86 (AU)--V 0.552869 2.027241 87 (BU)--V 0.552918 2.128944 88 (AG)--V 0.557933 2.023113 89 (BU)--V 0.560749 2.196759 90 (BG)--V 0.584198 2.122640 91 (AG)--V 0.584305 1.799207 92 (AG)--V 0.588255 2.205783 93 (BU)--V 0.589307 1.788049 94 (AG)--V 0.591921 2.186817 95 (BU)--V 0.599922 2.326804 96 (AU)--V 0.602567 2.060786 97 (BG)--V 0.607385 2.080549 98 (AG)--V 0.611226 1.977603 99 (BU)--V 0.612322 2.077398 100 (AG)--V 0.623736 2.012733 101 (BU)--V 0.627024 1.963382 102 (BG)--V 0.631784 2.160532 103 (AU)--V 0.645198 2.145608 104 (AU)--V 0.664313 2.195185 105 (BU)--V 0.674076 2.533535 106 (BG)--V 0.677345 2.211953 107 (AU)--V 0.726038 2.196506 108 (BG)--V 0.741196 2.252448 109 (BG)--V 0.768744 2.211296 110 (AU)--V 0.780731 2.221794 111 (AG)--V 0.806114 2.646344 112 (BU)--V 0.813169 2.697569 113 (BU)--V 0.828691 2.833008 114 (AG)--V 0.836794 2.744169 115 (BU)--V 0.838657 2.690855 116 (AG)--V 0.841497 2.706893 117 (BU)--V 0.855997 2.672809 118 (AG)--V 0.860831 2.621025 119 (AG)--V 0.883711 2.385476 120 (BU)--V 0.904416 2.449529 121 (AG)--V 0.910752 2.610030 122 (BU)--V 0.922831 2.545192 123 (AG)--V 0.923037 2.541845 124 (BU)--V 0.934125 2.519065 125 (AG)--V 0.950839 2.491791 126 (BU)--V 0.952314 2.416328 127 (AG)--V 0.963834 2.682593 128 (BU)--V 0.992741 2.491757 129 (AG)--V 1.022430 2.326956 130 (AG)--V 1.045115 2.247122 131 (BU)--V 1.047738 2.164165 132 (BU)--V 1.073655 2.299737 133 (AG)--V 1.085424 2.184385 134 (BU)--V 1.113833 2.302967 135 (AG)--V 1.128459 2.288555 136 (BU)--V 1.142034 2.327844 137 (AG)--V 1.173345 2.283973 138 (BU)--V 1.174418 2.410249 139 (BU)--V 1.194193 2.719953 140 (AG)--V 1.225866 2.480208 141 (AU)--V 1.256189 2.382433 142 (BG)--V 1.259973 2.387215 143 (AG)--V 1.298287 2.514119 144 (AU)--V 1.328715 2.467009 145 (BG)--V 1.333494 2.454307 146 (BU)--V 1.336715 2.629880 147 (BU)--V 1.413950 2.520260 148 (AG)--V 1.434167 2.546066 149 (AU)--V 1.436086 2.578821 150 (BG)--V 1.440248 2.586407 151 (AG)--V 1.446278 2.634342 152 (BU)--V 1.450293 2.590687 153 (AU)--V 1.468515 2.628376 154 (BG)--V 1.473685 2.637693 155 (AU)--V 1.488744 2.650521 156 (BG)--V 1.490172 2.651348 157 (AU)--V 1.509300 2.676106 158 (BG)--V 1.509936 2.676661 159 (AG)--V 1.534952 2.673117 160 (AU)--V 1.559978 2.753800 161 (BU)--V 1.603900 2.854616 162 (AG)--V 1.718245 2.971362 163 (BU)--V 1.725427 3.162772 164 (AG)--V 1.766512 3.116906 165 (BU)--V 1.786069 3.149288 166 (AG)--V 1.799921 3.242664 167 (BU)--V 1.801370 3.185351 168 (BG)--V 1.843145 2.962080 169 (AG)--V 1.868084 3.071092 170 (BU)--V 1.869742 3.054106 171 (BU)--V 1.909825 3.333863 172 (AG)--V 1.913070 3.324145 173 (BU)--V 1.963221 3.454200 174 (AU)--V 1.964150 3.114459 175 (AG)--V 1.964306 3.445618 176 (AG)--V 1.979357 3.452724 177 (BU)--V 2.001936 3.524439 178 (AG)--V 2.018594 3.555783 179 (BU)--V 2.020558 3.560910 180 (AG)--V 2.099324 3.495014 181 (BU)--V 2.103183 3.482195 182 (AG)--V 2.112375 3.507804 183 (BU)--V 2.119268 3.514950 184 (BG)--V 2.122971 3.303797 185 (AU)--V 2.128120 3.308145 186 (BG)--V 2.148434 3.340525 187 (AU)--V 2.204711 3.397412 188 (BU)--V 2.229369 3.617053 189 (AG)--V 2.232728 3.622756 190 (BG)--V 2.246246 3.464083 191 (BG)--V 2.279061 3.514776 192 (AU)--V 2.279089 3.514066 193 (AU)--V 2.281253 3.521241 194 (BG)--V 2.297760 3.527166 195 (AG)--V 2.323179 3.637075 196 (AU)--V 2.382461 3.620482 197 (BU)--V 2.433643 3.768338 198 (BG)--V 2.477314 3.732508 199 (AG)--V 2.490656 3.937539 200 (BU)--V 2.556350 4.120849 201 (BU)--V 2.573781 4.163707 202 (AG)--V 2.574362 4.006591 203 (AG)--V 2.598422 4.262277 204 (AU)--V 2.601356 3.865789 205 (BG)--V 2.616810 3.886245 206 (BU)--V 2.672272 4.461161 207 (BU)--V 2.684913 4.147635 208 (AG)--V 2.688290 4.331579 209 (AG)--V 2.715924 4.406227 210 (BU)--V 2.721821 4.456940 211 (AG)--V 2.725888 4.446463 212 (BU)--V 2.738084 4.449908 213 (AG)--V 2.784267 4.368689 214 (BU)--V 2.894794 4.723457 215 (AG)--V 2.926009 4.643232 216 (BU)--V 2.944787 4.588112 217 (BU)--V 3.107097 4.979912 218 (AG)--V 3.138494 4.885361 219 (BU)--V 3.332955 5.134477 220 (AG)--V 3.351614 5.137526 221 (AG)--V 4.046926 10.123843 222 (BU)--V 4.051836 10.158420 223 (AG)--V 4.087587 10.143516 224 (BU)--V 4.092058 10.136785 225 (AG)--V 4.110018 10.145802 226 (BU)--V 4.113643 10.144037 227 (AG)--V 4.185674 10.149881 228 (BU)--V 4.237241 10.089789 229 (AG)--V 4.323820 10.112729 230 (BU)--V 4.326338 10.110910 231 (AG)--V 4.372136 10.140022 232 (BU)--V 4.451567 10.177633 233 (AG)--V 4.660414 10.381033 234 (BU)--V 4.699436 10.388348 Total kinetic energy from orbitals= 5.344960231532D+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: C14H12 Storage needed: 166556 in NPA, 220417 in NBO ( 104854012 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99890 -10.04137 2 C 1 S Val( 2S) 0.95664 -0.16030 3 C 1 S Ryd( 3S) 0.00103 1.15712 4 C 1 S Ryd( 4S) 0.00004 4.08442 5 C 1 px Val( 2p) 1.18525 -0.05260 6 C 1 px Ryd( 3p) 0.00467 1.02985 7 C 1 py Val( 2p) 1.05432 -0.03501 8 C 1 py Ryd( 3p) 0.00337 0.96250 9 C 1 pz Val( 2p) 0.99489 -0.10228 10 C 1 pz Ryd( 3p) 0.00041 0.62499 11 C 1 dxy Ryd( 3d) 0.00083 2.44326 12 C 1 dxz Ryd( 3d) 0.00061 1.88021 13 C 1 dyz Ryd( 3d) 0.00046 1.87026 14 C 1 dx2y2 Ryd( 3d) 0.00066 2.41081 15 C 1 dz2 Ryd( 3d) 0.00045 2.30697 16 C 2 S Cor( 1S) 1.99890 -10.04137 17 C 2 S Val( 2S) 0.95664 -0.16030 18 C 2 S Ryd( 3S) 0.00103 1.15712 19 C 2 S Ryd( 4S) 0.00004 4.08442 20 C 2 px Val( 2p) 1.18525 -0.05260 21 C 2 px Ryd( 3p) 0.00467 1.02985 22 C 2 py Val( 2p) 1.05432 -0.03501 23 C 2 py Ryd( 3p) 0.00337 0.96250 24 C 2 pz Val( 2p) 0.99489 -0.10228 25 C 2 pz Ryd( 3p) 0.00041 0.62499 26 C 2 dxy Ryd( 3d) 0.00083 2.44326 27 C 2 dxz Ryd( 3d) 0.00061 1.88021 28 C 2 dyz Ryd( 3d) 0.00046 1.87026 29 C 2 dx2y2 Ryd( 3d) 0.00066 2.41081 30 C 2 dz2 Ryd( 3d) 0.00045 2.30697 31 C 3 S Cor( 1S) 1.99905 -10.06395 32 C 3 S Val( 2S) 0.90258 -0.15541 33 C 3 S Ryd( 3S) 0.00052 1.06430 34 C 3 S Ryd( 4S) 0.00004 4.20918 35 C 3 px Val( 2p) 1.08974 -0.04902 36 C 3 px Ryd( 3p) 0.00618 1.10356 37 C 3 py Val( 2p) 1.05468 -0.04309 38 C 3 py Ryd( 3p) 0.00520 1.18424 39 C 3 pz Val( 2p) 0.99705 -0.09619 40 C 3 pz Ryd( 3p) 0.00032 0.69508 41 C 3 dxy Ryd( 3d) 0.00070 2.47581 42 C 3 dxz Ryd( 3d) 0.00054 1.92035 43 C 3 dyz Ryd( 3d) 0.00060 1.87414 44 C 3 dx2y2 Ryd( 3d) 0.00074 2.41602 45 C 3 dz2 Ryd( 3d) 0.00036 2.31301 46 C 4 S Cor( 1S) 1.99907 -10.05119 47 C 4 S Val( 2S) 0.96127 -0.17356 48 C 4 S Ryd( 3S) 0.00048 1.14537 49 C 4 S Ryd( 4S) 0.00004 4.10476 50 C 4 px Val( 2p) 1.15325 -0.04575 51 C 4 px Ryd( 3p) 0.00439 1.03431 52 C 4 py Val( 2p) 1.09185 -0.04518 53 C 4 py Ryd( 3p) 0.00329 0.92364 54 C 4 pz Val( 2p) 1.00405 -0.10379 55 C 4 pz Ryd( 3p) 0.00040 0.63367 56 C 4 dxy Ryd( 3d) 0.00087 2.36905 57 C 4 dxz Ryd( 3d) 0.00032 1.83871 58 C 4 dyz Ryd( 3d) 0.00044 1.89115 59 C 4 dx2y2 Ryd( 3d) 0.00064 2.42580 60 C 4 dz2 Ryd( 3d) 0.00044 2.29322 61 C 5 S Cor( 1S) 1.99915 -10.05741 62 C 5 S Val( 2S) 0.97695 -0.18511 63 C 5 S Ryd( 3S) 0.00052 1.20947 64 C 5 S Ryd( 4S) 0.00003 4.01558 65 C 5 px Val( 2p) 1.15854 -0.05070 66 C 5 px Ryd( 3p) 0.00493 1.01073 67 C 5 py Val( 2p) 1.08595 -0.03940 68 C 5 py Ryd( 3p) 0.00438 0.79656 69 C 5 pz Val( 2p) 0.99297 -0.10224 70 C 5 pz Ryd( 3p) 0.00054 0.62545 71 C 5 dxy Ryd( 3d) 0.00085 2.34572 72 C 5 dxz Ryd( 3d) 0.00033 1.82393 73 C 5 dyz Ryd( 3d) 0.00048 1.89377 74 C 5 dx2y2 Ryd( 3d) 0.00068 2.36153 75 C 5 dz2 Ryd( 3d) 0.00044 2.26220 76 C 6 S Cor( 1S) 1.99915 -10.05549 77 C 6 S Val( 2S) 0.97882 -0.18634 78 C 6 S Ryd( 3S) 0.00047 1.16400 79 C 6 S Ryd( 4S) 0.00003 4.04840 80 C 6 px Val( 2p) 1.05373 -0.03740 81 C 6 px Ryd( 3p) 0.00406 0.69378 82 C 6 py Val( 2p) 1.19167 -0.05280 83 C 6 py Ryd( 3p) 0.00486 1.11151 84 C 6 pz Val( 2p) 1.00458 -0.10179 85 C 6 pz Ryd( 3p) 0.00072 0.62691 86 C 6 dxy Ryd( 3d) 0.00060 2.36689 87 C 6 dxz Ryd( 3d) 0.00050 1.92803 88 C 6 dyz Ryd( 3d) 0.00027 1.79105 89 C 6 dx2y2 Ryd( 3d) 0.00092 2.33750 90 C 6 dz2 Ryd( 3d) 0.00044 2.25562 91 C 7 S Cor( 1S) 1.99915 -10.05674 92 C 7 S Val( 2S) 0.97788 -0.18564 93 C 7 S Ryd( 3S) 0.00047 1.19429 94 C 7 S Ryd( 4S) 0.00003 4.02504 95 C 7 px Val( 2p) 1.15833 -0.04999 96 C 7 px Ryd( 3p) 0.00489 1.01066 97 C 7 py Val( 2p) 1.08675 -0.03982 98 C 7 py Ryd( 3p) 0.00437 0.79789 99 C 7 pz Val( 2p) 0.99352 -0.10174 100 C 7 pz Ryd( 3p) 0.00055 0.62556 101 C 7 dxy Ryd( 3d) 0.00084 2.34379 102 C 7 dxz Ryd( 3d) 0.00033 1.82447 103 C 7 dyz Ryd( 3d) 0.00046 1.89364 104 C 7 dx2y2 Ryd( 3d) 0.00069 2.36046 105 C 7 dz2 Ryd( 3d) 0.00044 2.25890 106 C 8 S Cor( 1S) 1.99908 -10.05164 107 C 8 S Val( 2S) 0.96603 -0.17597 108 C 8 S Ryd( 3S) 0.00046 1.20634 109 C 8 S Ryd( 4S) 0.00004 4.03793 110 C 8 px Val( 2p) 1.15339 -0.04784 111 C 8 px Ryd( 3p) 0.00459 1.00475 112 C 8 py Val( 2p) 1.09033 -0.04289 113 C 8 py Ryd( 3p) 0.00347 0.85336 114 C 8 pz Val( 2p) 1.00334 -0.10257 115 C 8 pz Ryd( 3p) 0.00055 0.62845 116 C 8 dxy Ryd( 3d) 0.00086 2.35338 117 C 8 dxz Ryd( 3d) 0.00032 1.83843 118 C 8 dyz Ryd( 3d) 0.00044 1.89231 119 C 8 dx2y2 Ryd( 3d) 0.00067 2.40164 120 C 8 dz2 Ryd( 3d) 0.00044 2.28934 121 H 9 S Val( 1S) 0.76283 0.09015 122 H 9 S Ryd( 2S) 0.00093 0.57541 123 H 10 S Val( 1S) 0.76111 0.09427 124 H 10 S Ryd( 2S) 0.00078 0.56565 125 H 11 S Val( 1S) 0.76164 0.09459 126 H 11 S Ryd( 2S) 0.00077 0.56703 127 H 12 S Val( 1S) 0.76093 0.09378 128 H 12 S Ryd( 2S) 0.00078 0.56442 129 H 13 S Val( 1S) 0.77091 0.08906 130 H 13 S Ryd( 2S) 0.00089 0.66788 131 H 14 S Val( 1S) 0.77543 0.08450 132 H 14 S Ryd( 2S) 0.00108 0.70096 133 C 15 S Cor( 1S) 1.99905 -10.06395 134 C 15 S Val( 2S) 0.90258 -0.15541 135 C 15 S Ryd( 3S) 0.00052 1.06430 136 C 15 S Ryd( 4S) 0.00004 4.20918 137 C 15 px Val( 2p) 1.08974 -0.04902 138 C 15 px Ryd( 3p) 0.00618 1.10356 139 C 15 py Val( 2p) 1.05468 -0.04309 140 C 15 py Ryd( 3p) 0.00520 1.18424 141 C 15 pz Val( 2p) 0.99705 -0.09619 142 C 15 pz Ryd( 3p) 0.00032 0.69508 143 C 15 dxy Ryd( 3d) 0.00070 2.47581 144 C 15 dxz Ryd( 3d) 0.00054 1.92035 145 C 15 dyz Ryd( 3d) 0.00060 1.87414 146 C 15 dx2y2 Ryd( 3d) 0.00074 2.41602 147 C 15 dz2 Ryd( 3d) 0.00036 2.31301 148 C 16 S Cor( 1S) 1.99908 -10.05164 149 C 16 S Val( 2S) 0.96603 -0.17597 150 C 16 S Ryd( 3S) 0.00046 1.20634 151 C 16 S Ryd( 4S) 0.00004 4.03793 152 C 16 px Val( 2p) 1.15339 -0.04784 153 C 16 px Ryd( 3p) 0.00459 1.00475 154 C 16 py Val( 2p) 1.09033 -0.04289 155 C 16 py Ryd( 3p) 0.00347 0.85336 156 C 16 pz Val( 2p) 1.00334 -0.10257 157 C 16 pz Ryd( 3p) 0.00055 0.62845 158 C 16 dxy Ryd( 3d) 0.00086 2.35338 159 C 16 dxz Ryd( 3d) 0.00032 1.83843 160 C 16 dyz Ryd( 3d) 0.00044 1.89231 161 C 16 dx2y2 Ryd( 3d) 0.00067 2.40164 162 C 16 dz2 Ryd( 3d) 0.00044 2.28934 163 C 17 S Cor( 1S) 1.99915 -10.05674 164 C 17 S Val( 2S) 0.97788 -0.18564 165 C 17 S Ryd( 3S) 0.00047 1.19429 166 C 17 S Ryd( 4S) 0.00003 4.02504 167 C 17 px Val( 2p) 1.15833 -0.04999 168 C 17 px Ryd( 3p) 0.00489 1.01066 169 C 17 py Val( 2p) 1.08675 -0.03982 170 C 17 py Ryd( 3p) 0.00437 0.79789 171 C 17 pz Val( 2p) 0.99352 -0.10174 172 C 17 pz Ryd( 3p) 0.00055 0.62556 173 C 17 dxy Ryd( 3d) 0.00084 2.34379 174 C 17 dxz Ryd( 3d) 0.00033 1.82447 175 C 17 dyz Ryd( 3d) 0.00046 1.89364 176 C 17 dx2y2 Ryd( 3d) 0.00069 2.36046 177 C 17 dz2 Ryd( 3d) 0.00044 2.25890 178 C 18 S Cor( 1S) 1.99915 -10.05549 179 C 18 S Val( 2S) 0.97882 -0.18634 180 C 18 S Ryd( 3S) 0.00047 1.16400 181 C 18 S Ryd( 4S) 0.00003 4.04840 182 C 18 px Val( 2p) 1.05373 -0.03740 183 C 18 px Ryd( 3p) 0.00406 0.69378 184 C 18 py Val( 2p) 1.19167 -0.05280 185 C 18 py Ryd( 3p) 0.00486 1.11151 186 C 18 pz Val( 2p) 1.00458 -0.10179 187 C 18 pz Ryd( 3p) 0.00072 0.62691 188 C 18 dxy Ryd( 3d) 0.00060 2.36689 189 C 18 dxz Ryd( 3d) 0.00050 1.92803 190 C 18 dyz Ryd( 3d) 0.00027 1.79105 191 C 18 dx2y2 Ryd( 3d) 0.00092 2.33750 192 C 18 dz2 Ryd( 3d) 0.00044 2.25562 193 C 19 S Cor( 1S) 1.99915 -10.05741 194 C 19 S Val( 2S) 0.97695 -0.18511 195 C 19 S Ryd( 3S) 0.00052 1.20947 196 C 19 S Ryd( 4S) 0.00003 4.01558 197 C 19 px Val( 2p) 1.15854 -0.05070 198 C 19 px Ryd( 3p) 0.00493 1.01073 199 C 19 py Val( 2p) 1.08595 -0.03940 200 C 19 py Ryd( 3p) 0.00438 0.79656 201 C 19 pz Val( 2p) 0.99297 -0.10224 202 C 19 pz Ryd( 3p) 0.00054 0.62545 203 C 19 dxy Ryd( 3d) 0.00085 2.34572 204 C 19 dxz Ryd( 3d) 0.00033 1.82393 205 C 19 dyz Ryd( 3d) 0.00048 1.89377 206 C 19 dx2y2 Ryd( 3d) 0.00068 2.36153 207 C 19 dz2 Ryd( 3d) 0.00044 2.26220 208 C 20 S Cor( 1S) 1.99907 -10.05119 209 C 20 S Val( 2S) 0.96127 -0.17356 210 C 20 S Ryd( 3S) 0.00048 1.14537 211 C 20 S Ryd( 4S) 0.00004 4.10476 212 C 20 px Val( 2p) 1.15325 -0.04575 213 C 20 px Ryd( 3p) 0.00439 1.03431 214 C 20 py Val( 2p) 1.09185 -0.04518 215 C 20 py Ryd( 3p) 0.00329 0.92364 216 C 20 pz Val( 2p) 1.00405 -0.10379 217 C 20 pz Ryd( 3p) 0.00040 0.63367 218 C 20 dxy Ryd( 3d) 0.00087 2.36905 219 C 20 dxz Ryd( 3d) 0.00032 1.83871 220 C 20 dyz Ryd( 3d) 0.00044 1.89115 221 C 20 dx2y2 Ryd( 3d) 0.00064 2.42580 222 C 20 dz2 Ryd( 3d) 0.00044 2.29322 223 H 21 S Val( 1S) 0.77091 0.08906 224 H 21 S Ryd( 2S) 0.00089 0.66788 225 H 22 S Val( 1S) 0.76093 0.09378 226 H 22 S Ryd( 2S) 0.00078 0.56442 227 H 23 S Val( 1S) 0.76164 0.09459 228 H 23 S Ryd( 2S) 0.00077 0.56703 229 H 24 S Val( 1S) 0.76111 0.09427 230 H 24 S Ryd( 2S) 0.00078 0.56565 231 H 25 S Val( 1S) 0.76283 0.09015 232 H 25 S Ryd( 2S) 0.00093 0.57541 233 H 26 S Val( 1S) 0.77543 0.08450 234 H 26 S Ryd( 2S) 0.00108 0.70096 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20251 1.99890 4.19108 0.01253 6.20251 C 2 -0.20251 1.99890 4.19108 0.01253 6.20251 C 3 -0.05831 1.99905 4.04405 0.01521 6.05831 C 4 -0.22080 1.99907 4.21041 0.01131 6.22080 C 5 -0.22674 1.99915 4.21441 0.01318 6.22674 C 6 -0.24082 1.99915 4.22880 0.01287 6.24082 C 7 -0.22873 1.99915 4.21649 0.01308 6.22873 C 8 -0.22402 1.99908 4.21310 0.01184 6.22402 H 9 0.23625 0.00000 0.76283 0.00093 0.76375 H 10 0.23811 0.00000 0.76111 0.00078 0.76189 H 11 0.23759 0.00000 0.76164 0.00077 0.76241 H 12 0.23829 0.00000 0.76093 0.00078 0.76171 H 13 0.22820 0.00000 0.77091 0.00089 0.77180 H 14 0.22349 0.00000 0.77543 0.00108 0.77651 C 15 -0.05831 1.99905 4.04405 0.01521 6.05831 C 16 -0.22402 1.99908 4.21310 0.01184 6.22402 C 17 -0.22873 1.99915 4.21649 0.01308 6.22873 C 18 -0.24082 1.99915 4.22880 0.01287 6.24082 C 19 -0.22674 1.99915 4.21441 0.01318 6.22674 C 20 -0.22080 1.99907 4.21041 0.01131 6.22080 H 21 0.22820 0.00000 0.77091 0.00089 0.77180 H 22 0.23829 0.00000 0.76093 0.00078 0.76171 H 23 0.23759 0.00000 0.76164 0.00077 0.76241 H 24 0.23811 0.00000 0.76111 0.00078 0.76189 H 25 0.23625 0.00000 0.76283 0.00093 0.76375 H 26 0.22349 0.00000 0.77543 0.00108 0.77651 ======================================================================= * Total * 0.00000 27.98710 67.82238 0.19052 96.00000 Natural Population -------------------------------------------------------- Core 27.98710 ( 99.9539% of 28) Valence 67.82238 ( 99.7388% of 68) Natural Minimal Basis 95.80948 ( 99.8015% of 96) Natural Rydberg Basis 0.19052 ( 0.1985% of 96) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.23)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.23)3p( 0.01) C 3 [core]2S( 0.90)2p( 3.14)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 5 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 6 [core]2S( 0.98)2p( 3.25)3p( 0.01) C 7 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 8 [core]2S( 0.97)2p( 3.25)3p( 0.01) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) H 13 1S( 0.77) H 14 1S( 0.78) C 15 [core]2S( 0.90)2p( 3.14)3p( 0.01) C 16 [core]2S( 0.97)2p( 3.25)3p( 0.01) C 17 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 18 [core]2S( 0.98)2p( 3.25)3p( 0.01) C 19 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 20 [core]2S( 0.96)2p( 3.25)3p( 0.01) H 21 1S( 0.77) H 22 1S( 0.76) H 23 1S( 0.76) H 24 1S( 0.76) H 25 1S( 0.76) H 26 1S( 0.78) 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 88.51043 7.48957 14 27 0 7 7 7 0.83 2(2) 1.90 88.51043 7.48957 14 27 0 7 7 7 0.83 3(1) 1.80 89.41067 6.58933 14 28 0 6 6 6 0.46 4(2) 1.80 89.41067 6.58933 14 28 0 6 6 6 0.46 5(1) 1.70 89.41067 6.58933 14 28 0 6 6 6 0.46 6(2) 1.70 89.41067 6.58933 14 28 0 6 6 6 0.46 7(1) 1.60 93.34917 2.65083 14 34 0 0 0 6 0.44 8(2) 1.60 93.31595 2.68405 14 34 0 0 0 6 0.46 9(3) 1.60 92.71886 3.28114 14 33 0 1 1 6 0.44 10(4) 1.60 92.68564 3.31436 14 33 0 1 1 6 0.46 11(5) 1.60 92.08854 3.91146 14 32 0 2 2 6 0.44 12(6) 1.60 92.71886 3.28114 14 33 0 1 1 6 0.44 13(7) 1.60 92.08854 3.91146 14 32 0 2 2 6 0.44 14(8) 1.60 92.71886 3.28114 14 33 0 1 1 6 0.44 15(9) 1.60 92.08854 3.91146 14 32 0 2 2 6 0.44 16(1) 1.50 93.34917 2.65083 14 34 0 0 0 6 0.44 17(2) 1.50 93.31595 2.68405 14 34 0 0 0 6 0.46 18(3) 1.50 92.71886 3.28114 14 33 0 1 1 6 0.44 19(4) 1.50 92.68564 3.31436 14 33 0 1 1 6 0.46 20(5) 1.50 92.08854 3.91146 14 32 0 2 2 6 0.44 21(6) 1.50 92.71886 3.28114 14 33 0 1 1 6 0.44 22(7) 1.50 92.08854 3.91146 14 32 0 2 2 6 0.44 23(8) 1.50 92.71886 3.28114 14 33 0 1 1 6 0.44 24(9) 1.50 92.08854 3.91146 14 32 0 2 2 6 0.44 25(1) 1.60 93.34917 2.65083 14 34 0 0 0 6 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 27.98714 ( 99.954% of 28) Valence Lewis 65.36203 ( 96.121% of 68) ================== ============================ Total Lewis 93.34917 ( 97.239% of 96) ----------------------------------------------------- Valence non-Lewis 2.51138 ( 2.616% of 96) Rydberg non-Lewis 0.13945 ( 0.145% of 96) ================== ============================ Total non-Lewis 2.65083 ( 2.761% of 96) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98252) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 38.66%)p 1.59( 61.30%)d 0.00( 0.04%) 0.0000 0.6215 -0.0191 0.0007 0.6780 0.0172 -0.3906 -0.0192 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0089 -0.0112 ( 50.00%) 0.7071* C 2 s( 38.66%)p 1.59( 61.30%)d 0.00( 0.04%) 0.0000 0.6215 -0.0191 0.0007 -0.6780 -0.0172 0.3906 0.0192 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0089 -0.0112 2. (1.89739) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0058 0.0000 0.0248 -0.0120 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0058 0.0000 -0.0248 0.0120 0.0000 0.0000 3. (1.97422) BD ( 1) C 1 - C 15 ( 49.12%) 0.7009* C 1 s( 30.97%)p 2.23( 68.99%)d 0.00( 0.04%) 0.0000 0.5565 0.0017 0.0001 -0.0317 -0.0169 0.8298 -0.0079 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0159 -0.0117 ( 50.88%) 0.7133* C 15 s( 30.46%)p 2.28( 69.51%)d 0.00( 0.04%) -0.0000 0.5518 0.0053 -0.0011 -0.0023 -0.0099 -0.8335 0.0134 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0163 -0.0110 4. (1.97754) BD ( 1) C 1 - H 26 ( 61.35%) 0.7832* C 1 s( 30.37%)p 2.29( 69.57%)d 0.00( 0.06%) 0.0004 -0.5509 -0.0141 0.0007 0.7332 -0.0042 0.3974 -0.0143 0.0000 0.0000 -0.0178 0.0000 0.0000 -0.0090 0.0131 ( 38.65%) 0.6217* H 26 s(100.00%) -1.0000 -0.0020 5. (1.97422) BD ( 1) C 2 - C 3 ( 49.12%) 0.7009* C 2 s( 30.97%)p 2.23( 68.99%)d 0.00( 0.04%) 0.0000 0.5565 0.0017 0.0001 0.0317 0.0169 -0.8298 0.0079 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0159 -0.0117 ( 50.88%) 0.7133* C 3 s( 30.46%)p 2.28( 69.51%)d 0.00( 0.04%) -0.0000 0.5518 0.0053 -0.0011 0.0023 0.0099 0.8335 -0.0134 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0163 -0.0110 6. (1.97754) BD ( 1) C 2 - H 14 ( 61.35%) 0.7832* C 2 s( 30.37%)p 2.29( 69.57%)d 0.00( 0.06%) -0.0004 0.5509 0.0141 -0.0007 0.7332 -0.0042 0.3974 -0.0143 0.0000 0.0000 0.0178 0.0000 0.0000 0.0090 -0.0131 ( 38.65%) 0.6217* H 14 s(100.00%) 1.0000 0.0020 7. (1.97802) BD ( 1) C 3 - C 4 ( 50.81%) 0.7128* C 3 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) -0.0002 0.5893 -0.0028 0.0008 -0.7083 -0.0096 -0.3880 0.0056 0.0000 0.0000 0.0140 0.0000 0.0000 0.0081 -0.0113 ( 49.19%) 0.7014* C 4 s( 34.53%)p 1.89( 65.42%)d 0.00( 0.04%) -0.0000 0.5876 -0.0044 0.0021 0.6925 -0.0019 0.4176 0.0180 0.0000 0.0000 0.0146 0.0000 0.0000 0.0087 -0.0124 8. (1.97974) BD ( 1) C 3 - C 8 ( 50.96%) 0.7138* C 3 s( 34.78%)p 1.87( 65.18%)d 0.00( 0.04%) -0.0001 0.5897 -0.0036 0.0004 0.7055 0.0112 -0.3923 0.0098 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0080 -0.0109 ( 49.04%) 0.7003* C 8 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) -0.0000 0.5910 -0.0050 0.0019 -0.6900 0.0027 0.4166 0.0225 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0092 -0.0121 9. (1.63645) BD ( 2) C 3 - C 8 ( 49.74%) 0.7053* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0006 0.0000 0.0105 -0.0139 0.0000 0.0000 ( 50.26%) 0.7089* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0086 0.0000 -0.0185 0.0003 0.0000 0.0000 10. (1.98156) BD ( 1) C 4 - C 5 ( 50.30%) 0.7092* C 4 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0001 0.5929 -0.0093 0.0000 -0.0180 -0.0305 -0.8041 -0.0131 0.0000 0.0000 -0.0019 0.0000 0.0000 -0.0159 -0.0107 ( 49.70%) 0.7050* C 5 s( 34.85%)p 1.87( 65.11%)d 0.00( 0.04%) -0.0000 0.5903 -0.0076 0.0006 -0.0169 -0.0311 0.8060 0.0147 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0166 -0.0115 11. (1.68037) BD ( 2) C 4 - C 5 ( 50.40%) 0.7099* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0072 0.0000 0.0090 -0.0161 0.0000 0.0000 ( 49.60%) 0.7043* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0140 0.0000 0.0088 0.0168 0.0000 0.0000 12. (1.98067) BD ( 1) C 4 - H 13 ( 61.50%) 0.7842* C 4 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) 0.0003 -0.5499 -0.0108 0.0016 0.7203 -0.0034 -0.4217 0.0169 0.0000 0.0000 0.0178 0.0000 0.0000 -0.0096 0.0127 ( 38.50%) 0.6205* H 13 s(100.00%) -1.0000 -0.0014 13. (1.98330) BD ( 1) C 5 - C 6 ( 50.07%) 0.7076* C 5 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) -0.0000 0.5907 -0.0072 0.0004 0.6893 -0.0018 -0.4175 -0.0348 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0095 -0.0113 ( 49.93%) 0.7066* C 6 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) -0.0000 0.5904 -0.0073 0.0005 -0.7064 -0.0293 0.3883 -0.0184 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0070 -0.0114 14. (1.98482) BD ( 1) C 5 - H 12 ( 61.99%) 0.7873* C 5 s( 30.22%)p 2.31( 69.72%)d 0.00( 0.06%) 0.0003 -0.5496 -0.0118 0.0008 0.7232 -0.0112 0.4173 -0.0061 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0103 0.0125 ( 38.01%) 0.6166* H 12 s(100.00%) -1.0000 -0.0012 15. (1.98338) BD ( 1) C 6 - C 7 ( 49.96%) 0.7068* C 6 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0072 0.0006 0.7063 0.0292 0.3884 -0.0184 0.0000 0.0000 0.0152 0.0000 0.0000 0.0069 -0.0113 ( 50.04%) 0.7074* C 7 s( 34.89%)p 1.87( 65.07%)d 0.00( 0.04%) -0.0000 0.5906 -0.0071 0.0005 -0.6894 0.0017 -0.4174 -0.0348 0.0000 0.0000 0.0136 0.0000 0.0000 0.0096 -0.0113 16. (1.66564) BD ( 2) C 6 - C 7 ( 50.42%) 0.7101* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0149 0.0000 0.0094 0.0160 0.0000 0.0000 ( 49.58%) 0.7042* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0141 0.0000 -0.0189 -0.0005 0.0000 0.0000 17. (1.98463) BD ( 1) C 6 - H 11 ( 61.95%) 0.7871* C 6 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) 0.0003 -0.5497 -0.0117 0.0009 -0.0000 -0.0001 0.8348 -0.0122 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0204 0.0125 ( 38.05%) 0.6169* H 11 s(100.00%) -1.0000 -0.0012 18. (1.98224) BD ( 1) C 7 - C 8 ( 49.81%) 0.7058* C 7 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0000 -0.5905 0.0072 -0.0007 -0.0174 -0.0315 -0.8058 -0.0149 0.0000 0.0000 0.0016 0.0000 0.0000 0.0167 0.0116 ( 50.19%) 0.7084* C 8 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0001 -0.5904 0.0095 0.0004 -0.0188 -0.0315 0.8058 0.0144 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0163 0.0108 19. (1.98476) BD ( 1) C 7 - H 10 ( 61.97%) 0.7872* C 7 s( 30.20%)p 2.31( 69.75%)d 0.00( 0.06%) -0.0003 0.5494 0.0115 -0.0009 0.7231 -0.0111 -0.4177 0.0062 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0103 -0.0125 ( 38.03%) 0.6167* H 10 s(100.00%) 1.0000 0.0012 20. (1.98372) BD ( 1) C 8 - H 9 ( 61.89%) 0.7867* C 8 s( 30.15%)p 2.31( 69.79%)d 0.00( 0.06%) -0.0004 0.5490 0.0115 -0.0011 0.7227 -0.0057 0.4189 -0.0108 0.0000 0.0000 0.0176 0.0000 0.0000 0.0098 -0.0125 ( 38.11%) 0.6173* H 9 s(100.00%) 1.0000 0.0016 21. (1.97974) BD ( 1) C 15 - C 16 ( 50.96%) 0.7138* C 15 s( 34.78%)p 1.87( 65.18%)d 0.00( 0.04%) -0.0001 0.5897 -0.0036 0.0004 -0.7055 -0.0112 0.3923 -0.0098 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0080 -0.0109 ( 49.04%) 0.7003* C 16 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) -0.0000 0.5910 -0.0050 0.0019 0.6900 -0.0027 -0.4166 -0.0225 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0092 -0.0121 22. (1.63645) BD ( 2) C 15 - C 16 ( 49.74%) 0.7053* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0006 0.0000 -0.0105 0.0139 0.0000 0.0000 ( 50.26%) 0.7089* C 16 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0086 0.0000 0.0185 -0.0003 0.0000 0.0000 23. (1.97802) BD ( 1) C 15 - C 20 ( 50.81%) 0.7128* C 15 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) -0.0002 0.5893 -0.0028 0.0008 0.7083 0.0096 0.3880 -0.0056 0.0000 0.0000 0.0140 0.0000 0.0000 0.0081 -0.0113 ( 49.19%) 0.7014* C 20 s( 34.53%)p 1.89( 65.42%)d 0.00( 0.04%) -0.0000 0.5876 -0.0044 0.0021 -0.6925 0.0019 -0.4176 -0.0180 0.0000 0.0000 0.0146 0.0000 0.0000 0.0087 -0.0124 24. (1.98224) BD ( 1) C 16 - C 17 ( 50.19%) 0.7084* C 16 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0001 0.5904 -0.0095 -0.0004 -0.0188 -0.0315 0.8058 0.0144 0.0000 0.0000 0.0020 0.0000 0.0000 -0.0163 -0.0108 ( 49.81%) 0.7058* C 17 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0072 0.0007 -0.0174 -0.0315 -0.8058 -0.0149 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.0167 -0.0116 25. (1.98372) BD ( 1) C 16 - H 25 ( 61.89%) 0.7867* C 16 s( 30.15%)p 2.31( 69.79%)d 0.00( 0.06%) 0.0004 -0.5490 -0.0115 0.0011 0.7227 -0.0057 0.4189 -0.0108 0.0000 0.0000 -0.0176 0.0000 0.0000 -0.0098 0.0125 ( 38.11%) 0.6173* H 25 s(100.00%) -1.0000 -0.0016 26. (1.98338) BD ( 1) C 17 - C 18 ( 50.04%) 0.7074* C 17 s( 34.89%)p 1.87( 65.07%)d 0.00( 0.04%) -0.0000 0.5906 -0.0071 0.0005 0.6894 -0.0017 0.4174 0.0348 0.0000 0.0000 0.0136 0.0000 0.0000 0.0096 -0.0113 ( 49.96%) 0.7068* C 18 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0072 0.0006 -0.7063 -0.0292 -0.3884 0.0184 0.0000 0.0000 0.0152 0.0000 0.0000 0.0069 -0.0113 27. (1.66564) BD ( 2) C 17 - C 18 ( 49.58%) 0.7042* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0141 0.0000 0.0189 0.0005 0.0000 0.0000 ( 50.42%) 0.7101* C 18 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0149 0.0000 -0.0094 -0.0160 0.0000 0.0000 28. (1.98476) BD ( 1) C 17 - H 24 ( 61.97%) 0.7872* C 17 s( 30.20%)p 2.31( 69.75%)d 0.00( 0.06%) 0.0003 -0.5494 -0.0115 0.0009 0.7231 -0.0111 -0.4177 0.0062 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0103 0.0125 ( 38.03%) 0.6167* H 24 s(100.00%) -1.0000 -0.0012 29. (1.98330) BD ( 1) C 18 - C 19 ( 49.93%) 0.7066* C 18 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) -0.0000 0.5904 -0.0073 0.0005 0.7064 0.0293 -0.3883 0.0184 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0070 -0.0114 ( 50.07%) 0.7076* C 19 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) -0.0000 0.5907 -0.0072 0.0004 -0.6893 0.0018 0.4175 0.0348 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0095 -0.0113 30. (1.98463) BD ( 1) C 18 - H 23 ( 61.95%) 0.7871* C 18 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) -0.0003 0.5497 0.0117 -0.0009 -0.0000 -0.0001 0.8348 -0.0122 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0204 -0.0125 ( 38.05%) 0.6169* H 23 s(100.00%) 1.0000 0.0012 31. (1.98156) BD ( 1) C 19 - C 20 ( 49.70%) 0.7050* C 19 s( 34.85%)p 1.87( 65.11%)d 0.00( 0.04%) 0.0000 -0.5903 0.0076 -0.0006 -0.0169 -0.0311 0.8060 0.0147 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0166 0.0115 ( 50.30%) 0.7092* C 20 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) 0.0001 -0.5929 0.0093 -0.0000 -0.0180 -0.0305 -0.8041 -0.0131 0.0000 0.0000 0.0019 0.0000 0.0000 0.0159 0.0107 32. (1.68037) BD ( 2) C 19 - C 20 ( 49.60%) 0.7043* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0140 0.0000 -0.0088 -0.0168 0.0000 0.0000 ( 50.40%) 0.7099* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0072 0.0000 -0.0090 0.0161 0.0000 0.0000 33. (1.98482) BD ( 1) C 19 - H 22 ( 61.99%) 0.7873* C 19 s( 30.22%)p 2.31( 69.72%)d 0.00( 0.06%) -0.0003 0.5496 0.0118 -0.0008 0.7232 -0.0112 0.4173 -0.0061 0.0000 0.0000 0.0177 0.0000 0.0000 0.0103 -0.0125 ( 38.01%) 0.6166* H 22 s(100.00%) 1.0000 0.0012 34. (1.98067) BD ( 1) C 20 - H 21 ( 61.50%) 0.7842* C 20 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) -0.0003 0.5499 0.0108 -0.0016 0.7203 -0.0034 -0.4217 0.0169 0.0000 0.0000 -0.0178 0.0000 0.0000 0.0096 -0.0127 ( 38.50%) 0.6205* H 21 s(100.00%) 1.0000 0.0014 35. (1.99890) CR ( 1) C 1 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 36. (1.99890) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 37. (1.99904) CR ( 1) C 3 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0001 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 38. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 39. (1.99916) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 40. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 41. (1.99916) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 42. (1.99908) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 43. (1.99904) CR ( 1) C 15 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 44. (1.99908) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 45. (1.99916) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 46. (1.99915) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 47. (1.99916) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 48. (1.99908) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 49. (0.00448) RY*( 1) C 1 s( 0.20%)p99.99( 94.15%)d28.71( 5.65%) 0.0000 -0.0019 0.0381 0.0227 0.0026 0.9392 0.0246 0.2425 0.0000 0.0000 0.2004 0.0000 0.0000 0.1276 -0.0078 50. (0.00307) RY*( 2) C 1 s( 5.51%)p16.45( 90.64%)d 0.70( 3.85%) -0.0000 0.0091 0.2343 0.0109 0.0302 -0.2794 0.0012 0.9096 0.0000 0.0000 0.0405 0.0000 0.0000 0.1921 0.0010 51. (0.00060) RY*( 3) C 1 s( 0.00%)p 1.00( 36.26%)d 1.76( 63.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.6019 0.0000 -0.2832 0.7464 0.0000 0.0000 52. (0.00030) RY*( 4) C 1 s( 88.37%)p 0.06( 5.45%)d 0.07( 6.18%) -0.0000 0.0006 0.9400 0.0075 0.0218 -0.0102 -0.0068 -0.2321 0.0000 0.0000 0.2212 0.0000 0.0000 -0.1128 -0.0110 53. (0.00024) RY*( 5) C 1 s( 0.00%)p 1.00( 63.67%)d 0.57( 36.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.7979 0.0000 0.2517 -0.5476 0.0000 0.0000 54. (0.00007) RY*( 6) C 1 s( 47.39%)p 0.03( 1.40%)d 1.08( 51.21%) 55. (0.00007) RY*( 7) C 1 s( 0.20%)p32.99( 6.48%)d99.99( 93.32%) 56. (0.00001) RY*( 8) C 1 s( 54.42%)p 0.03( 1.87%)d 0.80( 43.71%) 57. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 58. (0.00001) RY*(10) C 1 s( 3.90%)p 0.04( 0.16%)d24.59( 95.94%) 59. (0.00448) RY*( 1) C 2 s( 0.20%)p99.99( 94.15%)d28.71( 5.65%) 0.0000 -0.0019 0.0381 0.0227 -0.0026 -0.9392 -0.0246 -0.2425 -0.0000 -0.0000 0.2004 -0.0000 -0.0000 0.1276 -0.0078 60. (0.00307) RY*( 2) C 2 s( 5.51%)p16.45( 90.64%)d 0.70( 3.85%) -0.0000 0.0091 0.2343 0.0109 -0.0302 0.2794 -0.0012 -0.9096 -0.0000 -0.0000 0.0405 -0.0000 -0.0000 0.1921 0.0010 61. (0.00060) RY*( 3) C 2 s( 0.00%)p 1.00( 36.26%)d 1.76( 63.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.6019 0.0000 -0.2832 0.7464 0.0000 0.0000 62. (0.00030) RY*( 4) C 2 s( 88.37%)p 0.06( 5.45%)d 0.07( 6.18%) -0.0000 0.0006 0.9400 0.0075 -0.0218 0.0102 0.0068 0.2321 0.0000 0.0000 0.2212 0.0000 0.0000 -0.1128 -0.0110 63. (0.00024) RY*( 5) C 2 s( 0.00%)p 1.00( 63.67%)d 0.57( 36.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.7979 0.0000 -0.2517 0.5476 0.0000 0.0000 64. (0.00007) RY*( 6) C 2 s( 47.39%)p 0.03( 1.40%)d 1.08( 51.21%) 65. (0.00007) RY*( 7) C 2 s( 0.20%)p32.99( 6.48%)d99.99( 93.32%) 66. (0.00001) RY*( 8) C 2 s( 54.42%)p 0.03( 1.87%)d 0.80( 43.71%) 67. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 68. (0.00001) RY*(10) C 2 s( 3.90%)p 0.04( 0.16%)d24.59( 95.94%) 69. (0.00624) RY*( 1) C 3 s( 0.14%)p99.99( 96.58%)d22.77( 3.28%) -0.0000 -0.0052 0.0374 0.0038 -0.0093 0.9268 -0.0141 -0.3263 0.0000 0.0000 0.1725 0.0000 0.0000 -0.0539 0.0094 70. (0.00527) RY*( 2) C 3 s( 1.84%)p50.24( 92.50%)d 3.07( 5.66%) -0.0000 -0.0031 0.1348 0.0153 -0.0064 0.3195 0.0168 0.9069 0.0000 0.0000 0.0414 0.0000 0.0000 0.2328 0.0265 71. (0.00070) RY*( 3) C 3 s( 0.00%)p 1.00( 4.69%)d20.31( 95.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0158 -0.2161 0.0000 0.8390 -0.4992 0.0000 0.0000 72. (0.00053) RY*( 4) C 3 s( 0.00%)p 1.00( 16.86%)d 4.93( 83.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.4106 0.0000 0.5421 0.7332 0.0000 0.0000 73. (0.00037) RY*( 5) C 3 s( 95.16%)p 0.03( 2.68%)d 0.02( 2.16%) 0.0000 0.0025 0.9755 -0.0061 0.0051 -0.1063 -0.0075 -0.1242 0.0000 0.0000 0.1336 0.0000 0.0000 0.0368 0.0485 74. (0.00025) RY*( 6) C 3 s( 0.00%)p 1.00( 78.48%)d 0.27( 21.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0054 0.8859 0.0000 -0.0466 -0.4616 0.0000 0.0000 75. (0.00012) RY*( 7) C 3 s( 4.71%)p 0.55( 2.58%)d19.67( 92.70%) -0.0000 0.0013 0.1525 0.1545 -0.0208 0.1583 -0.0054 0.0178 -0.0000 -0.0000 -0.9311 -0.0000 -0.0000 -0.2298 0.0852 76. (0.00007) RY*( 8) C 3 s( 0.39%)p14.18( 5.47%)d99.99( 94.15%) 77. (0.00005) RY*( 9) C 3 s( 61.61%)p 0.00( 0.24%)d 0.62( 38.14%) 78. (0.00001) RY*(10) C 3 s( 36.17%)p 0.00( 0.03%)d 1.76( 63.80%) 79. (0.00419) RY*( 1) C 4 s( 0.12%)p99.99( 92.45%)d62.06( 7.43%) -0.0000 -0.0112 0.0317 0.0083 -0.0184 -0.8688 0.0195 0.4110 -0.0000 -0.0000 0.2434 -0.0000 -0.0000 -0.1201 0.0253 80. (0.00231) RY*( 2) C 4 s( 0.30%)p99.99( 97.31%)d 8.07( 2.40%) -0.0000 -0.0128 0.0514 0.0129 0.0203 -0.4250 0.0169 -0.8898 -0.0000 -0.0000 0.0487 -0.0000 -0.0000 0.1462 0.0146 81. (0.00057) RY*( 3) C 4 s( 0.00%)p 1.00( 4.51%)d21.17( 95.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.2121 0.0000 0.5112 0.8328 0.0000 0.0000 82. (0.00035) RY*( 4) C 4 s( 0.00%)p 1.00( 85.48%)d 0.17( 14.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.9246 0.0000 0.1710 -0.3405 0.0000 0.0000 83. (0.00024) RY*( 5) C 4 s( 97.60%)p 0.00( 0.47%)d 0.02( 1.93%) 0.0000 0.0038 0.9803 0.1222 0.0103 0.0319 -0.0136 0.0584 0.0000 0.0000 -0.0660 0.0000 0.0000 0.1098 0.0538 84. (0.00009) RY*( 6) C 4 s( 3.30%)p 0.72( 2.39%)d28.57( 94.31%) 85. (0.00004) RY*( 7) C 4 s( 66.18%)p 0.00( 0.14%)d 0.51( 33.68%) 86. (0.00004) RY*( 8) C 4 s( 1.46%)p 4.88( 7.14%)d62.39( 91.39%) 87. (0.00001) RY*( 9) C 4 s( 0.00%)p 1.00( 10.04%)d 8.96( 89.96%) 88. (0.00001) RY*(10) C 4 s( 31.09%)p 0.01( 0.19%)d 2.21( 68.72%) 89. (0.00477) RY*( 1) C 5 s( 0.41%)p99.99( 92.67%)d16.93( 6.92%) -0.0000 -0.0137 0.0615 0.0112 -0.0249 -0.8476 -0.0161 -0.4554 -0.0000 -0.0000 -0.2281 -0.0000 -0.0000 -0.1289 0.0242 90. (0.00271) RY*( 2) C 5 s( 0.17%)p99.99( 98.28%)d 8.92( 1.54%) -0.0000 -0.0009 0.0415 0.0026 -0.0192 0.4734 0.0324 -0.8702 -0.0000 -0.0000 0.0531 -0.0000 -0.0000 -0.1122 0.0054 91. (0.00064) RY*( 3) C 5 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.0028 0.0000 -0.4870 0.8734 0.0000 0.0000 92. (0.00033) RY*( 4) C 5 s( 0.00%)p 1.00( 88.48%)d 0.13( 11.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.9406 0.0000 0.2976 0.1630 0.0000 0.0000 93. (0.00023) RY*( 5) C 5 s( 95.55%)p 0.00( 0.13%)d 0.05( 4.32%) 0.0000 0.0025 0.9745 0.0764 0.0161 0.0022 0.0111 0.0302 0.0000 0.0000 0.0942 0.0000 0.0000 0.1833 0.0261 94. (0.00009) RY*( 6) C 5 s( 1.06%)p 1.56( 1.66%)d91.35( 97.27%) 95. (0.00004) RY*( 7) C 5 s( 53.11%)p 0.01( 0.28%)d 0.88( 46.62%) 96. (0.00001) RY*( 8) C 5 s( 6.11%)p 1.16( 7.07%)d14.21( 86.82%) 97. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.54%)d 7.66( 88.46%) 98. (0.00001) RY*(10) C 5 s( 43.62%)p 0.00( 0.01%)d 1.29( 56.36%) 99. (0.00457) RY*( 1) C 6 s( 0.38%)p99.99( 92.30%)d19.52( 7.32%) 0.0000 -0.0130 0.0588 0.0109 -0.0001 0.0010 -0.0288 -0.9603 -0.0000 -0.0000 0.0005 -0.0000 -0.0000 0.2694 0.0248 100. (0.00249) RY*( 2) C 6 s( 0.00%)p 1.00( 98.37%)d 0.02( 1.63%) -0.0000 -0.0001 0.0012 0.0004 -0.0383 0.9911 0.0002 0.0008 0.0000 0.0000 -0.1278 0.0000 0.0000 -0.0009 -0.0003 101. (0.00058) RY*( 3) C 6 s( 0.00%)p 1.00( 1.79%)d54.74( 98.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 0.1337 0.0000 0.9899 0.0461 0.0000 0.0000 102. (0.00046) RY*( 4) C 6 s( 0.00%)p 1.00( 88.42%)d 0.13( 11.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.9402 0.0000 -0.1413 0.3096 0.0000 0.0000 103. (0.00019) RY*( 5) C 6 s( 94.91%)p 0.00( 0.04%)d 0.05( 5.05%) -0.0000 0.0029 0.9676 0.1137 -0.0004 0.0003 0.0195 0.0021 0.0000 0.0000 0.0128 0.0000 0.0000 -0.2129 0.0708 104. (0.00009) RY*( 6) C 6 s( 0.02%)p99.99( 1.68%)d99.99( 98.30%) 105. (0.00004) RY*( 7) C 6 s( 56.52%)p 0.00( 0.10%)d 0.77( 43.39%) 106. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 9.82%)d 9.18( 90.18%) 107. (0.00001) RY*( 9) C 6 s( 10.62%)p 0.67( 7.15%)d 7.74( 82.23%) 108. (0.00001) RY*(10) C 6 s( 37.60%)p 0.01( 0.46%)d 1.65( 61.93%) 109. (0.00469) RY*( 1) C 7 s( 0.34%)p99.99( 92.63%)d20.65( 7.03%) 0.0000 -0.0138 0.0555 0.0116 0.0250 0.8453 -0.0164 -0.4592 0.0000 0.0000 0.2286 0.0000 0.0000 -0.1320 0.0243 110. (0.00270) RY*( 2) C 7 s( 0.07%)p99.99( 98.36%)d22.63( 1.57%) 0.0000 -0.0007 0.0263 0.0011 0.0194 -0.4772 0.0326 -0.8686 -0.0000 -0.0000 -0.0528 -0.0000 -0.0000 -0.1134 0.0045 111. (0.00062) RY*( 3) C 7 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0241 0.0000 0.5135 0.8577 0.0000 0.0000 112. (0.00034) RY*( 4) C 7 s( 0.00%)p 1.00( 88.15%)d 0.13( 11.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.9388 0.0000 -0.2831 0.1958 0.0000 0.0000 113. (0.00021) RY*( 5) C 7 s( 95.97%)p 0.00( 0.07%)d 0.04( 3.96%) -0.0000 0.0025 0.9744 0.1014 -0.0164 0.0035 0.0097 0.0191 0.0000 0.0000 -0.1412 0.0000 0.0000 0.1333 0.0437 114. (0.00009) RY*( 6) C 7 s( 0.17%)p 9.49( 1.62%)d99.99( 98.21%) 115. (0.00004) RY*( 7) C 7 s( 55.19%)p 0.01( 0.32%)d 0.81( 44.49%) 116. (0.00001) RY*( 8) C 7 s( 7.05%)p 1.00( 7.07%)d12.18( 85.88%) 117. (0.00000) RY*( 9) C 7 s( 0.00%)p 1.00( 11.82%)d 7.46( 88.18%) 118. (0.00001) RY*(10) C 7 s( 41.26%)p 0.00( 0.02%)d 1.42( 58.73%) 119. (0.00458) RY*( 1) C 8 s( 0.12%)p99.99( 92.75%)d60.21( 7.13%) 0.0000 -0.0124 0.0315 0.0063 0.0212 0.8266 0.0163 0.4934 0.0000 0.0000 -0.2319 0.0000 0.0000 -0.1305 0.0235 120. (0.00225) RY*( 2) C 8 s( 0.06%)p99.99( 97.13%)d46.26( 2.81%) -0.0000 -0.0093 0.0206 0.0099 -0.0160 0.5089 0.0240 -0.8435 -0.0000 -0.0000 -0.0623 -0.0000 -0.0000 0.1548 0.0170 121. (0.00060) RY*( 3) C 8 s( 0.00%)p 1.00( 8.91%)d10.23( 91.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.2983 0.0000 -0.5245 0.7974 0.0000 0.0000 122. (0.00042) RY*( 4) C 8 s( 0.00%)p 1.00( 84.40%)d 0.18( 15.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 0.9187 0.0000 -0.0688 -0.3889 0.0000 0.0000 123. (0.00020) RY*( 5) C 8 s( 95.53%)p 0.00( 0.20%)d 0.04( 4.27%) -0.0000 0.0029 0.9714 0.1077 -0.0132 -0.0024 -0.0138 0.0409 0.0000 0.0000 0.1358 0.0000 0.0000 0.1440 0.0592 124. (0.00008) RY*( 6) C 8 s( 1.33%)p 1.94( 2.57%)d72.52( 96.10%) 125. (0.00004) RY*( 7) C 8 s( 64.19%)p 0.01( 0.43%)d 0.55( 35.38%) 126. (0.00002) RY*( 8) C 8 s( 5.36%)p 1.30( 6.98%)d16.36( 87.67%) 127. (0.00001) RY*( 9) C 8 s( 0.00%)p 1.00( 6.73%)d13.87( 93.27%) 128. (0.00001) RY*(10) C 8 s( 33.47%)p 0.00( 0.03%)d 1.99( 66.50%) 129. (0.00093) RY*( 1) H 9 s(100.00%) -0.0016 1.0000 130. (0.00078) RY*( 1) H 10 s(100.00%) -0.0012 1.0000 131. (0.00077) RY*( 1) H 11 s(100.00%) -0.0012 1.0000 132. (0.00078) RY*( 1) H 12 s(100.00%) -0.0012 1.0000 133. (0.00089) RY*( 1) H 13 s(100.00%) -0.0014 1.0000 134. (0.00108) RY*( 1) H 14 s(100.00%) -0.0020 1.0000 135. (0.00624) RY*( 1) C 15 s( 0.14%)p99.99( 96.58%)d22.77( 3.28%) -0.0000 -0.0052 0.0374 0.0038 0.0093 -0.9268 0.0141 0.3263 -0.0000 -0.0000 0.1725 -0.0000 -0.0000 -0.0539 0.0094 136. (0.00527) RY*( 2) C 15 s( 1.84%)p50.24( 92.50%)d 3.07( 5.66%) -0.0000 -0.0031 0.1348 0.0153 0.0064 -0.3195 -0.0168 -0.9069 -0.0000 -0.0000 0.0414 -0.0000 -0.0000 0.2328 0.0265 137. (0.00070) RY*( 3) C 15 s( 0.00%)p 1.00( 4.69%)d20.31( 95.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 0.2161 0.0000 0.8390 -0.4992 0.0000 0.0000 138. (0.00053) RY*( 4) C 15 s( 0.00%)p 1.00( 16.86%)d 4.93( 83.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 -0.4106 0.0000 0.5421 0.7332 0.0000 0.0000 139. (0.00037) RY*( 5) C 15 s( 95.16%)p 0.03( 2.68%)d 0.02( 2.16%) 0.0000 0.0025 0.9755 -0.0061 -0.0051 0.1063 0.0075 0.1242 0.0000 0.0000 0.1336 0.0000 0.0000 0.0368 0.0485 140. (0.00025) RY*( 6) C 15 s( 0.00%)p 1.00( 78.48%)d 0.27( 21.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0054 0.8859 0.0000 0.0466 0.4616 0.0000 0.0000 141. (0.00012) RY*( 7) C 15 s( 4.71%)p 0.55( 2.58%)d19.67( 92.70%) -0.0000 0.0013 0.1525 0.1545 0.0208 -0.1583 0.0054 -0.0178 -0.0000 -0.0000 -0.9311 -0.0000 -0.0000 -0.2298 0.0852 142. (0.00007) RY*( 8) C 15 s( 0.39%)p14.18( 5.47%)d99.99( 94.15%) 143. (0.00005) RY*( 9) C 15 s( 61.61%)p 0.00( 0.24%)d 0.62( 38.14%) 144. (0.00001) RY*(10) C 15 s( 36.17%)p 0.00( 0.03%)d 1.76( 63.80%) 145. (0.00458) RY*( 1) C 16 s( 0.12%)p99.99( 92.75%)d60.21( 7.13%) -0.0000 -0.0124 0.0315 0.0063 -0.0212 -0.8266 -0.0163 -0.4934 -0.0000 -0.0000 -0.2319 -0.0000 -0.0000 -0.1305 0.0235 146. (0.00225) RY*( 2) C 16 s( 0.06%)p99.99( 97.13%)d46.26( 2.81%) -0.0000 -0.0093 0.0206 0.0099 0.0160 -0.5089 -0.0240 0.8435 0.0000 0.0000 -0.0623 0.0000 0.0000 0.1548 0.0170 147. (0.00060) RY*( 3) C 16 s( 0.00%)p 1.00( 8.91%)d10.23( 91.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.2983 0.0000 -0.5245 0.7974 0.0000 0.0000 148. (0.00042) RY*( 4) C 16 s( 0.00%)p 1.00( 84.40%)d 0.18( 15.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 0.9187 0.0000 0.0688 0.3889 0.0000 0.0000 149. (0.00020) RY*( 5) C 16 s( 95.53%)p 0.00( 0.20%)d 0.04( 4.27%) 0.0000 0.0029 0.9714 0.1077 0.0132 0.0024 0.0138 -0.0409 0.0000 0.0000 0.1358 0.0000 0.0000 0.1440 0.0592 150. (0.00008) RY*( 6) C 16 s( 1.33%)p 1.94( 2.57%)d72.52( 96.10%) 151. (0.00004) RY*( 7) C 16 s( 64.19%)p 0.01( 0.43%)d 0.55( 35.38%) 152. (0.00002) RY*( 8) C 16 s( 5.36%)p 1.30( 6.98%)d16.36( 87.67%) 153. (0.00001) RY*( 9) C 16 s( 0.00%)p 1.00( 6.73%)d13.87( 93.27%) 154. (0.00001) RY*(10) C 16 s( 33.47%)p 0.00( 0.03%)d 1.99( 66.50%) 155. (0.00469) RY*( 1) C 17 s( 0.34%)p99.99( 92.63%)d20.65( 7.03%) -0.0000 -0.0138 0.0555 0.0116 -0.0250 -0.8453 0.0164 0.4592 -0.0000 -0.0000 0.2286 -0.0000 -0.0000 -0.1320 0.0243 156. (0.00270) RY*( 2) C 17 s( 0.07%)p99.99( 98.36%)d22.63( 1.57%) -0.0000 -0.0007 0.0263 0.0011 -0.0194 0.4772 -0.0326 0.8686 0.0000 0.0000 -0.0528 0.0000 0.0000 -0.1134 0.0045 157. (0.00062) RY*( 3) C 17 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0241 0.0000 0.5135 0.8577 0.0000 0.0000 158. (0.00034) RY*( 4) C 17 s( 0.00%)p 1.00( 88.15%)d 0.13( 11.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.9388 0.0000 0.2831 -0.1958 0.0000 0.0000 159. (0.00021) RY*( 5) C 17 s( 95.97%)p 0.00( 0.07%)d 0.04( 3.96%) 0.0000 0.0025 0.9744 0.1014 0.0164 -0.0035 -0.0097 -0.0191 0.0000 0.0000 -0.1412 0.0000 0.0000 0.1333 0.0437 160. (0.00009) RY*( 6) C 17 s( 0.17%)p 9.49( 1.62%)d99.99( 98.21%) 161. (0.00004) RY*( 7) C 17 s( 55.19%)p 0.01( 0.32%)d 0.81( 44.49%) 162. (0.00001) RY*( 8) C 17 s( 7.05%)p 1.00( 7.07%)d12.18( 85.88%) 163. (0.00000) RY*( 9) C 17 s( 0.00%)p 1.00( 11.82%)d 7.46( 88.18%) 164. (0.00001) RY*(10) C 17 s( 41.26%)p 0.00( 0.02%)d 1.42( 58.73%) 165. (0.00457) RY*( 1) C 18 s( 0.38%)p99.99( 92.30%)d19.52( 7.32%) -0.0000 -0.0130 0.0588 0.0109 0.0001 -0.0010 0.0288 0.9603 0.0000 0.0000 0.0005 0.0000 0.0000 0.2694 0.0248 166. (0.00249) RY*( 2) C 18 s( 0.00%)p 1.00( 98.37%)d 0.02( 1.63%) 0.0000 -0.0001 0.0012 0.0004 0.0383 -0.9911 -0.0002 -0.0008 -0.0000 -0.0000 -0.1278 -0.0000 -0.0000 -0.0009 -0.0003 167. (0.00058) RY*( 3) C 18 s( 0.00%)p 1.00( 1.79%)d54.74( 98.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 -0.1337 0.0000 0.9899 0.0461 0.0000 0.0000 168. (0.00046) RY*( 4) C 18 s( 0.00%)p 1.00( 88.42%)d 0.13( 11.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.9402 0.0000 0.1413 -0.3096 0.0000 0.0000 169. (0.00019) RY*( 5) C 18 s( 94.91%)p 0.00( 0.04%)d 0.05( 5.05%) 0.0000 0.0029 0.9676 0.1137 0.0004 -0.0003 -0.0195 -0.0021 0.0000 0.0000 0.0128 0.0000 0.0000 -0.2129 0.0708 170. (0.00009) RY*( 6) C 18 s( 0.02%)p99.99( 1.68%)d99.99( 98.30%) 171. (0.00004) RY*( 7) C 18 s( 56.52%)p 0.00( 0.10%)d 0.77( 43.39%) 172. (0.00000) RY*( 8) C 18 s( 0.00%)p 1.00( 9.82%)d 9.18( 90.18%) 173. (0.00001) RY*( 9) C 18 s( 10.62%)p 0.67( 7.15%)d 7.74( 82.23%) 174. (0.00001) RY*(10) C 18 s( 37.60%)p 0.01( 0.46%)d 1.65( 61.93%) 175. (0.00477) RY*( 1) C 19 s( 0.41%)p99.99( 92.67%)d16.93( 6.92%) -0.0000 -0.0137 0.0615 0.0112 0.0249 0.8476 0.0161 0.4554 0.0000 0.0000 -0.2281 0.0000 0.0000 -0.1289 0.0242 176. (0.00271) RY*( 2) C 19 s( 0.17%)p99.99( 98.28%)d 8.92( 1.54%) -0.0000 -0.0009 0.0415 0.0026 0.0192 -0.4734 -0.0324 0.8702 0.0000 0.0000 0.0531 0.0000 0.0000 -0.1122 0.0054 177. (0.00064) RY*( 3) C 19 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 -0.0028 0.0000 -0.4870 0.8734 0.0000 0.0000 178. (0.00033) RY*( 4) C 19 s( 0.00%)p 1.00( 88.48%)d 0.13( 11.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.9406 0.0000 -0.2976 -0.1630 0.0000 0.0000 179. (0.00023) RY*( 5) C 19 s( 95.55%)p 0.00( 0.13%)d 0.05( 4.32%) 0.0000 0.0025 0.9745 0.0764 -0.0161 -0.0022 -0.0111 -0.0302 0.0000 0.0000 0.0942 0.0000 0.0000 0.1833 0.0261 180. (0.00009) RY*( 6) C 19 s( 1.06%)p 1.56( 1.66%)d91.35( 97.27%) 181. (0.00004) RY*( 7) C 19 s( 53.11%)p 0.01( 0.28%)d 0.88( 46.62%) 182. (0.00001) RY*( 8) C 19 s( 6.11%)p 1.16( 7.07%)d14.21( 86.82%) 183. (0.00000) RY*( 9) C 19 s( 0.00%)p 1.00( 11.54%)d 7.66( 88.46%) 184. (0.00001) RY*(10) C 19 s( 43.62%)p 0.00( 0.01%)d 1.29( 56.36%) 185. (0.00419) RY*( 1) C 20 s( 0.12%)p99.99( 92.45%)d62.06( 7.43%) 0.0000 -0.0112 0.0317 0.0083 0.0184 0.8688 -0.0195 -0.4110 0.0000 0.0000 0.2434 0.0000 0.0000 -0.1201 0.0253 186. (0.00231) RY*( 2) C 20 s( 0.30%)p99.99( 97.31%)d 8.07( 2.40%) -0.0000 -0.0128 0.0514 0.0129 -0.0203 0.4250 -0.0169 0.8898 0.0000 0.0000 0.0487 0.0000 0.0000 0.1462 0.0146 187. (0.00057) RY*( 3) C 20 s( 0.00%)p 1.00( 4.51%)d21.17( 95.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 -0.2121 0.0000 0.5112 0.8328 0.0000 0.0000 188. (0.00035) RY*( 4) C 20 s( 0.00%)p 1.00( 85.48%)d 0.17( 14.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.9246 0.0000 -0.1710 0.3405 0.0000 0.0000 189. (0.00024) RY*( 5) C 20 s( 97.60%)p 0.00( 0.47%)d 0.02( 1.93%) -0.0000 0.0038 0.9803 0.1222 -0.0103 -0.0319 0.0136 -0.0584 0.0000 0.0000 -0.0660 0.0000 0.0000 0.1098 0.0538 190. (0.00009) RY*( 6) C 20 s( 3.30%)p 0.72( 2.39%)d28.57( 94.31%) 191. (0.00004) RY*( 7) C 20 s( 66.18%)p 0.00( 0.14%)d 0.51( 33.68%) 192. (0.00004) RY*( 8) C 20 s( 1.46%)p 4.88( 7.14%)d62.39( 91.39%) 193. (0.00001) RY*( 9) C 20 s( 0.00%)p 1.00( 10.04%)d 8.96( 89.96%) 194. (0.00001) RY*(10) C 20 s( 31.09%)p 0.01( 0.19%)d 2.21( 68.72%) 195. (0.00089) RY*( 1) H 21 s(100.00%) -0.0014 1.0000 196. (0.00078) RY*( 1) H 22 s(100.00%) -0.0012 1.0000 197. (0.00077) RY*( 1) H 23 s(100.00%) -0.0012 1.0000 198. (0.00078) RY*( 1) H 24 s(100.00%) -0.0012 1.0000 199. (0.00093) RY*( 1) H 25 s(100.00%) -0.0016 1.0000 200. (0.00108) RY*( 1) H 26 s(100.00%) -0.0020 1.0000 201. (0.01096) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 38.66%)p 1.59( 61.30%)d 0.00( 0.04%) 0.0000 0.6215 -0.0191 0.0007 0.6780 0.0172 -0.3906 -0.0192 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0089 -0.0112 ( 50.00%) -0.7071* C 2 s( 38.66%)p 1.59( 61.30%)d 0.00( 0.04%) 0.0000 0.6215 -0.0191 0.0007 -0.6780 -0.0172 0.3906 0.0192 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0089 -0.0112 202. (0.09364) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0058 0.0000 0.0248 -0.0120 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0058 0.0000 -0.0248 0.0120 0.0000 0.0000 203. (0.02468) BD*( 1) C 1 - C 15 ( 50.88%) 0.7133* C 1 s( 30.97%)p 2.23( 68.99%)d 0.00( 0.04%) 0.0000 0.5565 0.0017 0.0001 -0.0317 -0.0169 0.8298 -0.0079 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0159 -0.0117 ( 49.12%) -0.7009* C 15 s( 30.46%)p 2.28( 69.51%)d 0.00( 0.04%) -0.0000 0.5518 0.0053 -0.0011 -0.0023 -0.0099 -0.8335 0.0134 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0163 -0.0110 204. (0.01799) BD*( 1) C 1 - H 26 ( 38.65%) 0.6217* C 1 s( 30.37%)p 2.29( 69.57%)d 0.00( 0.06%) -0.0004 0.5509 0.0141 -0.0007 -0.7332 0.0042 -0.3974 0.0143 -0.0000 -0.0000 0.0178 -0.0000 -0.0000 0.0090 -0.0131 ( 61.35%) -0.7832* H 26 s(100.00%) 1.0000 0.0020 205. (0.02468) BD*( 1) C 2 - C 3 ( 50.88%) 0.7133* C 2 s( 30.97%)p 2.23( 68.99%)d 0.00( 0.04%) 0.0000 0.5565 0.0017 0.0001 0.0317 0.0169 -0.8298 0.0079 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0159 -0.0117 ( 49.12%) -0.7009* C 3 s( 30.46%)p 2.28( 69.51%)d 0.00( 0.04%) -0.0000 0.5518 0.0053 -0.0011 0.0023 0.0099 0.8335 -0.0134 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0163 -0.0110 206. (0.01799) BD*( 1) C 2 - H 14 ( 38.65%) 0.6217* C 2 s( 30.37%)p 2.29( 69.57%)d 0.00( 0.06%) 0.0004 -0.5509 -0.0141 0.0007 -0.7332 0.0042 -0.3974 0.0143 -0.0000 -0.0000 -0.0178 -0.0000 -0.0000 -0.0090 0.0131 ( 61.35%) -0.7832* H 14 s(100.00%) -1.0000 -0.0020 207. (0.01955) BD*( 1) C 3 - C 4 ( 49.19%) 0.7014* C 3 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0002 -0.5893 0.0028 -0.0008 0.7083 0.0096 0.3880 -0.0056 -0.0000 -0.0000 -0.0140 -0.0000 -0.0000 -0.0081 0.0113 ( 50.81%) -0.7128* C 4 s( 34.53%)p 1.89( 65.42%)d 0.00( 0.04%) 0.0000 -0.5876 0.0044 -0.0021 -0.6925 0.0019 -0.4176 -0.0180 -0.0000 -0.0000 -0.0146 -0.0000 -0.0000 -0.0087 0.0124 208. (0.01770) BD*( 1) C 3 - C 8 ( 49.04%) 0.7003* C 3 s( 34.78%)p 1.87( 65.18%)d 0.00( 0.04%) 0.0001 -0.5897 0.0036 -0.0004 -0.7055 -0.0112 0.3923 -0.0098 -0.0000 -0.0000 0.0140 -0.0000 -0.0000 -0.0080 0.0109 ( 50.96%) -0.7138* C 8 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) 0.0000 -0.5910 0.0050 -0.0019 0.6900 -0.0027 -0.4166 -0.0225 -0.0000 -0.0000 0.0146 -0.0000 -0.0000 -0.0092 0.0121 209. (0.36421) BD*( 2) C 3 - C 8 ( 50.26%) 0.7089* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0006 0.0000 0.0105 -0.0139 0.0000 0.0000 ( 49.74%) -0.7053* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0086 0.0000 -0.0185 0.0003 0.0000 0.0000 210. (0.01307) BD*( 1) C 4 - C 5 ( 49.70%) 0.7050* C 4 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) 0.0001 -0.5929 0.0093 -0.0000 0.0180 0.0305 0.8041 0.0131 -0.0000 -0.0000 0.0019 -0.0000 -0.0000 0.0159 0.0107 ( 50.30%) -0.7092* C 5 s( 34.85%)p 1.87( 65.11%)d 0.00( 0.04%) 0.0000 -0.5903 0.0076 -0.0006 0.0169 0.0311 -0.8060 -0.0147 -0.0000 -0.0000 -0.0015 -0.0000 -0.0000 0.0166 0.0115 211. (0.31725) BD*( 2) C 4 - C 5 ( 49.60%) 0.7043* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0072 -0.0000 -0.0090 0.0161 -0.0000 -0.0000 ( 50.40%) -0.7099* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0140 -0.0000 -0.0088 -0.0168 -0.0000 -0.0000 212. (0.01368) BD*( 1) C 4 - H 13 ( 38.50%) 0.6205* C 4 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) -0.0003 0.5499 0.0108 -0.0016 -0.7203 0.0034 0.4217 -0.0169 -0.0000 -0.0000 -0.0178 -0.0000 -0.0000 0.0096 -0.0127 ( 61.50%) -0.7842* H 13 s(100.00%) 1.0000 0.0014 213. (0.01353) BD*( 1) C 5 - C 6 ( 49.93%) 0.7066* C 5 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) 0.0000 -0.5907 0.0072 -0.0004 -0.6893 0.0018 0.4175 0.0348 -0.0000 -0.0000 0.0137 -0.0000 -0.0000 -0.0095 0.0113 ( 50.07%) -0.7076* C 6 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) 0.0000 -0.5904 0.0073 -0.0005 0.7064 0.0293 -0.3883 0.0184 -0.0000 -0.0000 0.0152 -0.0000 -0.0000 -0.0070 0.0114 214. (0.01035) BD*( 1) C 5 - H 12 ( 38.01%) 0.6166* C 5 s( 30.22%)p 2.31( 69.72%)d 0.00( 0.06%) -0.0003 0.5496 0.0118 -0.0008 -0.7232 0.0112 -0.4173 0.0061 -0.0000 -0.0000 0.0177 -0.0000 -0.0000 0.0103 -0.0125 ( 61.99%) -0.7873* H 12 s(100.00%) 1.0000 0.0012 215. (0.01355) BD*( 1) C 6 - C 7 ( 50.04%) 0.7074* C 6 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0072 0.0006 0.7063 0.0292 0.3884 -0.0184 0.0000 0.0000 0.0152 0.0000 0.0000 0.0069 -0.0113 ( 49.96%) -0.7068* C 7 s( 34.89%)p 1.87( 65.07%)d 0.00( 0.04%) -0.0000 0.5906 -0.0071 0.0005 -0.6894 0.0017 -0.4174 -0.0348 0.0000 0.0000 0.0136 0.0000 0.0000 0.0096 -0.0113 216. (0.33331) BD*( 2) C 6 - C 7 ( 49.58%) 0.7042* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0149 -0.0000 -0.0094 -0.0160 -0.0000 -0.0000 ( 50.42%) -0.7101* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0141 -0.0000 0.0189 0.0005 -0.0000 -0.0000 217. (0.01046) BD*( 1) C 6 - H 11 ( 38.05%) 0.6169* C 6 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) -0.0003 0.5497 0.0117 -0.0009 0.0000 0.0001 -0.8348 0.0122 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0204 -0.0125 ( 61.95%) -0.7871* H 11 s(100.00%) 1.0000 0.0012 218. (0.01267) BD*( 1) C 7 - C 8 ( 50.19%) 0.7084* C 7 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0000 -0.5905 0.0072 -0.0007 -0.0174 -0.0315 -0.8058 -0.0149 0.0000 0.0000 0.0016 0.0000 0.0000 0.0167 0.0116 ( 49.81%) -0.7058* C 8 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0001 -0.5904 0.0095 0.0004 -0.0188 -0.0315 0.8058 0.0144 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0163 0.0108 219. (0.01030) BD*( 1) C 7 - H 10 ( 38.03%) 0.6167* C 7 s( 30.20%)p 2.31( 69.75%)d 0.00( 0.06%) 0.0003 -0.5494 -0.0115 0.0009 -0.7231 0.0111 0.4177 -0.0062 -0.0000 -0.0000 0.0177 -0.0000 -0.0000 -0.0103 0.0125 ( 61.97%) -0.7872* H 10 s(100.00%) -1.0000 -0.0012 220. (0.01109) BD*( 1) C 8 - H 9 ( 38.11%) 0.6173* C 8 s( 30.15%)p 2.31( 69.79%)d 0.00( 0.06%) 0.0004 -0.5490 -0.0115 0.0011 -0.7227 0.0057 -0.4189 0.0108 -0.0000 -0.0000 -0.0176 -0.0000 -0.0000 -0.0098 0.0125 ( 61.89%) -0.7867* H 9 s(100.00%) -1.0000 -0.0016 221. (0.01770) BD*( 1) C 15 - C 16 ( 49.04%) 0.7003* C 15 s( 34.78%)p 1.87( 65.18%)d 0.00( 0.04%) 0.0001 -0.5897 0.0036 -0.0004 0.7055 0.0112 -0.3923 0.0098 -0.0000 -0.0000 0.0140 -0.0000 -0.0000 -0.0080 0.0109 ( 50.96%) -0.7138* C 16 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) 0.0000 -0.5910 0.0050 -0.0019 -0.6900 0.0027 0.4166 0.0225 -0.0000 -0.0000 0.0146 -0.0000 -0.0000 -0.0092 0.0121 222. (0.36421) BD*( 2) C 15 - C 16 ( 50.26%) 0.7089* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0006 0.0000 -0.0105 0.0139 0.0000 0.0000 ( 49.74%) -0.7053* C 16 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0086 0.0000 0.0185 -0.0003 0.0000 0.0000 223. (0.01955) BD*( 1) C 15 - C 20 ( 49.19%) 0.7014* C 15 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0002 -0.5893 0.0028 -0.0008 -0.7083 -0.0096 -0.3880 0.0056 -0.0000 -0.0000 -0.0140 -0.0000 -0.0000 -0.0081 0.0113 ( 50.81%) -0.7128* C 20 s( 34.53%)p 1.89( 65.42%)d 0.00( 0.04%) 0.0000 -0.5876 0.0044 -0.0021 0.6925 -0.0019 0.4176 0.0180 -0.0000 -0.0000 -0.0146 -0.0000 -0.0000 -0.0087 0.0124 224. (0.01267) BD*( 1) C 16 - C 17 ( 49.81%) 0.7058* C 16 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0001 -0.5904 0.0095 0.0004 0.0188 0.0315 -0.8058 -0.0144 -0.0000 -0.0000 -0.0020 -0.0000 -0.0000 0.0163 0.0108 ( 50.19%) -0.7084* C 17 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0000 -0.5905 0.0072 -0.0007 0.0174 0.0315 0.8058 0.0149 -0.0000 -0.0000 0.0016 -0.0000 -0.0000 0.0167 0.0116 225. (0.01109) BD*( 1) C 16 - H 25 ( 38.11%) 0.6173* C 16 s( 30.15%)p 2.31( 69.79%)d 0.00( 0.06%) -0.0004 0.5490 0.0115 -0.0011 -0.7227 0.0057 -0.4189 0.0108 -0.0000 -0.0000 0.0176 -0.0000 -0.0000 0.0098 -0.0125 ( 61.89%) -0.7867* H 25 s(100.00%) 1.0000 0.0016 226. (0.01355) BD*( 1) C 17 - C 18 ( 49.96%) 0.7068* C 17 s( 34.89%)p 1.87( 65.07%)d 0.00( 0.04%) 0.0000 -0.5906 0.0071 -0.0005 -0.6894 0.0017 -0.4174 -0.0348 -0.0000 -0.0000 -0.0136 -0.0000 -0.0000 -0.0096 0.0113 ( 50.04%) -0.7074* C 18 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0000 -0.5905 0.0072 -0.0006 0.7063 0.0292 0.3884 -0.0184 -0.0000 -0.0000 -0.0152 -0.0000 -0.0000 -0.0069 0.0113 227. (0.33331) BD*( 2) C 17 - C 18 ( 50.42%) 0.7101* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0141 0.0000 0.0189 0.0005 0.0000 0.0000 ( 49.58%) -0.7042* C 18 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0149 0.0000 -0.0094 -0.0160 0.0000 0.0000 228. (0.01030) BD*( 1) C 17 - H 24 ( 38.03%) 0.6167* C 17 s( 30.20%)p 2.31( 69.75%)d 0.00( 0.06%) -0.0003 0.5494 0.0115 -0.0009 -0.7231 0.0111 0.4177 -0.0062 -0.0000 -0.0000 -0.0177 -0.0000 -0.0000 0.0103 -0.0125 ( 61.97%) -0.7872* H 24 s(100.00%) 1.0000 0.0012 229. (0.01353) BD*( 1) C 18 - C 19 ( 50.07%) 0.7076* C 18 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) -0.0000 0.5904 -0.0073 0.0005 0.7064 0.0293 -0.3883 0.0184 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0070 -0.0114 ( 49.93%) -0.7066* C 19 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) -0.0000 0.5907 -0.0072 0.0004 -0.6893 0.0018 0.4175 0.0348 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0095 -0.0113 230. (0.01046) BD*( 1) C 18 - H 23 ( 38.05%) 0.6169* C 18 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) 0.0003 -0.5497 -0.0117 0.0009 0.0000 0.0001 -0.8348 0.0122 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0204 0.0125 ( 61.95%) -0.7871* H 23 s(100.00%) -1.0000 -0.0012 231. (0.01307) BD*( 1) C 19 - C 20 ( 50.30%) 0.7092* C 19 s( 34.85%)p 1.87( 65.11%)d 0.00( 0.04%) 0.0000 -0.5903 0.0076 -0.0006 -0.0169 -0.0311 0.8060 0.0147 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0166 0.0115 ( 49.70%) -0.7050* C 20 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) 0.0001 -0.5929 0.0093 -0.0000 -0.0180 -0.0305 -0.8041 -0.0131 0.0000 0.0000 0.0019 0.0000 0.0000 0.0159 0.0107 232. (0.31725) BD*( 2) C 19 - C 20 ( 50.40%) 0.7099* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0140 0.0000 -0.0088 -0.0168 0.0000 0.0000 ( 49.60%) -0.7043* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0072 0.0000 -0.0090 0.0161 0.0000 0.0000 233. (0.01035) BD*( 1) C 19 - H 22 ( 38.01%) 0.6166* C 19 s( 30.22%)p 2.31( 69.72%)d 0.00( 0.06%) 0.0003 -0.5496 -0.0118 0.0008 -0.7232 0.0112 -0.4173 0.0061 -0.0000 -0.0000 -0.0177 -0.0000 -0.0000 -0.0103 0.0125 ( 61.99%) -0.7873* H 22 s(100.00%) -1.0000 -0.0012 234. (0.01368) BD*( 1) C 20 - H 21 ( 38.50%) 0.6205* C 20 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) 0.0003 -0.5499 -0.0108 0.0016 -0.7203 0.0034 0.4217 -0.0169 -0.0000 -0.0000 0.0178 -0.0000 -0.0000 -0.0096 0.0127 ( 61.50%) -0.7842* H 21 s(100.00%) -1.0000 -0.0014 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 ======================================================================================== 2. BD ( 2) C 1 - C 2 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 15 90.0 90.0 90.0 93.4 3.4 -- -- -- 4. BD ( 1) C 1 - H 26 90.0 210.0 90.0 207.7 2.3 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 270.0 90.0 273.4 3.4 -- -- -- 6. BD ( 1) C 2 - H 14 90.0 30.0 90.0 27.7 2.3 -- -- -- 7. BD ( 1) C 3 - C 4 90.0 210.0 90.0 208.0 2.0 90.0 32.2 2.2 8. BD ( 1) C 3 - C 8 90.0 330.0 90.0 331.9 1.9 90.0 147.4 2.6 9. BD ( 2) C 3 - C 8 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 270.0 90.0 266.6 3.4 90.0 93.3 3.3 11. BD ( 2) C 4 - C 5 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 330.0 90.0 326.7 3.3 90.0 153.3 3.3 15. BD ( 1) C 6 - C 7 90.0 30.0 90.0 26.7 3.3 90.0 213.3 3.3 16. BD ( 2) C 6 - C 7 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 7 - C 8 90.0 90.0 90.0 86.6 3.4 90.0 273.5 3.5 21. BD ( 1) C 15 - C 16 90.0 150.0 90.0 151.9 1.9 90.0 327.4 2.6 22. BD ( 2) C 15 - C 16 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 23. BD ( 1) C 15 - C 20 90.0 30.0 90.0 28.0 2.0 90.0 212.2 2.2 24. BD ( 1) C 16 - C 17 90.0 90.0 90.0 93.5 3.5 90.0 266.6 3.4 26. BD ( 1) C 17 - C 18 90.0 30.0 90.0 33.3 3.3 90.0 206.7 3.3 27. BD ( 2) C 17 - C 18 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 29. BD ( 1) C 18 - C 19 90.0 330.0 90.0 333.3 3.3 90.0 146.7 3.3 31. BD ( 1) C 19 - C 20 90.0 270.0 90.0 273.3 3.3 90.0 86.6 3.4 32. BD ( 2) C 19 - C 20 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 209. BD*( 2) C 3 - C 8 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 211. BD*( 2) C 4 - C 5 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 216. BD*( 2) C 6 - C 7 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 222. BD*( 2) C 15 - C 16 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 227. BD*( 2) C 17 - C 18 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 232. BD*( 2) C 19 - C 20 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 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 / 69. RY*( 1) C 3 1.95 1.94 0.055 1. BD ( 1) C 1 - C 2 / 70. RY*( 2) C 3 0.64 2.03 0.032 1. BD ( 1) C 1 - C 2 /135. RY*( 1) C 15 1.95 1.94 0.055 1. BD ( 1) C 1 - C 2 /136. RY*( 2) C 15 0.64 2.03 0.032 1. BD ( 1) C 1 - C 2 /203. BD*( 1) C 1 - C 15 2.12 1.17 0.045 1. BD ( 1) C 1 - C 2 /204. BD*( 1) C 1 - H 26 2.11 1.22 0.045 1. BD ( 1) C 1 - C 2 /205. BD*( 1) C 2 - C 3 2.12 1.17 0.045 1. BD ( 1) C 1 - C 2 /206. BD*( 1) C 2 - H 14 2.11 1.22 0.045 1. BD ( 1) C 1 - C 2 /208. BD*( 1) C 3 - C 8 1.51 1.30 0.040 1. BD ( 1) C 1 - C 2 /221. BD*( 1) C 15 - C 16 1.51 1.30 0.040 2. BD ( 2) C 1 - C 2 /209. BD*( 2) C 3 - C 8 9.98 0.30 0.053 2. BD ( 2) C 1 - C 2 /222. BD*( 2) C 15 - C 16 9.98 0.30 0.053 3. BD ( 1) C 1 - C 15 / 59. RY*( 1) C 2 1.64 1.80 0.049 3. BD ( 1) C 1 - C 15 /145. RY*( 1) C 16 1.24 1.87 0.043 3. BD ( 1) C 1 - C 15 /185. RY*( 1) C 20 0.83 1.88 0.035 3. BD ( 1) C 1 - C 15 /201. BD*( 1) C 1 - C 2 2.40 1.32 0.050 3. BD ( 1) C 1 - C 15 /205. BD*( 1) C 2 - C 3 4.19 1.02 0.058 3. BD ( 1) C 1 - C 15 /221. BD*( 1) C 15 - C 16 1.20 1.15 0.033 3. BD ( 1) C 1 - C 15 /223. BD*( 1) C 15 - C 20 1.30 1.15 0.035 3. BD ( 1) C 1 - C 15 /224. BD*( 1) C 16 - C 17 2.17 1.15 0.045 3. BD ( 1) C 1 - C 15 /231. BD*( 1) C 19 - C 20 1.97 1.15 0.043 4. BD ( 1) C 1 - H 26 / 60. RY*( 2) C 2 1.45 1.48 0.042 4. BD ( 1) C 1 - H 26 /135. RY*( 1) C 15 1.33 1.71 0.043 4. BD ( 1) C 1 - H 26 /201. BD*( 1) C 1 - C 2 2.53 1.24 0.050 4. BD ( 1) C 1 - H 26 /206. BD*( 1) C 2 - H 14 4.93 0.99 0.063 4. BD ( 1) C 1 - H 26 /212. BD*( 1) C 4 - H 13 1.02 1.00 0.029 4. BD ( 1) C 1 - H 26 /223. BD*( 1) C 15 - C 20 2.35 1.07 0.045 5. BD ( 1) C 2 - C 3 / 49. RY*( 1) C 1 1.64 1.80 0.049 5. BD ( 1) C 2 - C 3 / 79. RY*( 1) C 4 0.83 1.88 0.035 5. BD ( 1) C 2 - C 3 /119. RY*( 1) C 8 1.24 1.87 0.043 5. BD ( 1) C 2 - C 3 /201. BD*( 1) C 1 - C 2 2.40 1.32 0.050 5. BD ( 1) C 2 - C 3 /203. BD*( 1) C 1 - C 15 4.19 1.02 0.058 5. BD ( 1) C 2 - C 3 /207. BD*( 1) C 3 - C 4 1.30 1.15 0.035 5. BD ( 1) C 2 - C 3 /208. BD*( 1) C 3 - C 8 1.20 1.15 0.033 5. BD ( 1) C 2 - C 3 /210. BD*( 1) C 4 - C 5 1.97 1.15 0.043 5. BD ( 1) C 2 - C 3 /218. BD*( 1) C 7 - C 8 2.17 1.15 0.045 6. BD ( 1) C 2 - H 14 / 50. RY*( 2) C 1 1.45 1.48 0.042 6. BD ( 1) C 2 - H 14 / 69. RY*( 1) C 3 1.33 1.71 0.043 6. BD ( 1) C 2 - H 14 /201. BD*( 1) C 1 - C 2 2.53 1.24 0.050 6. BD ( 1) C 2 - H 14 /204. BD*( 1) C 1 - H 26 4.93 0.99 0.063 6. BD ( 1) C 2 - H 14 /207. BD*( 1) C 3 - C 4 2.35 1.07 0.045 6. BD ( 1) C 2 - H 14 /234. BD*( 1) C 20 - H 21 1.02 1.00 0.029 7. BD ( 1) C 3 - C 4 / 59. RY*( 1) C 2 0.68 1.87 0.032 7. BD ( 1) C 3 - C 4 / 89. RY*( 1) C 5 0.78 1.93 0.035 7. BD ( 1) C 3 - C 4 / 90. RY*( 2) C 5 1.32 1.39 0.038 7. BD ( 1) C 3 - C 4 /120. RY*( 2) C 8 0.58 1.44 0.026 7. BD ( 1) C 3 - C 4 /205. BD*( 1) C 2 - C 3 1.40 1.09 0.035 7. BD ( 1) C 3 - C 4 /206. BD*( 1) C 2 - H 14 1.18 1.14 0.033 7. BD ( 1) C 3 - C 4 /208. BD*( 1) C 3 - C 8 3.01 1.22 0.054 7. BD ( 1) C 3 - C 4 /210. BD*( 1) C 4 - C 5 2.16 1.22 0.046 7. BD ( 1) C 3 - C 4 /212. BD*( 1) C 4 - H 13 1.04 1.15 0.031 7. BD ( 1) C 3 - C 4 /214. BD*( 1) C 5 - H 12 1.92 1.15 0.042 7. BD ( 1) C 3 - C 4 /220. BD*( 1) C 8 - H 9 1.87 1.14 0.041 8. BD ( 1) C 3 - C 8 / 59. RY*( 1) C 2 1.16 1.87 0.042 8. BD ( 1) C 3 - C 8 / 80. RY*( 2) C 4 0.67 1.54 0.029 8. BD ( 1) C 3 - C 8 /109. RY*( 1) C 7 0.79 1.93 0.035 8. BD ( 1) C 3 - C 8 /110. RY*( 2) C 7 1.36 1.39 0.039 8. BD ( 1) C 3 - C 8 /201. BD*( 1) C 1 - C 2 0.77 1.39 0.029 8. BD ( 1) C 3 - C 8 /205. BD*( 1) C 2 - C 3 1.22 1.09 0.033 8. BD ( 1) C 3 - C 8 /207. BD*( 1) C 3 - C 4 3.05 1.22 0.055 8. BD ( 1) C 3 - C 8 /212. BD*( 1) C 4 - H 13 1.95 1.15 0.042 8. BD ( 1) C 3 - C 8 /218. BD*( 1) C 7 - C 8 1.97 1.22 0.044 8. BD ( 1) C 3 - C 8 /219. BD*( 1) C 7 - H 10 1.96 1.15 0.042 8. BD ( 1) C 3 - C 8 /220. BD*( 1) C 8 - H 9 0.97 1.14 0.030 9. BD ( 2) C 3 - C 8 / 61. RY*( 3) C 2 0.63 1.68 0.032 9. BD ( 2) C 3 - C 8 / 81. RY*( 3) C 4 0.54 2.11 0.033 9. BD ( 2) C 3 - C 8 / 82. RY*( 4) C 4 0.70 1.01 0.026 9. BD ( 2) C 3 - C 8 /112. RY*( 4) C 7 1.17 0.97 0.033 9. BD ( 2) C 3 - C 8 /202. BD*( 2) C 1 - C 2 10.29 0.30 0.053 9. BD ( 2) C 3 - C 8 /211. BD*( 2) C 4 - C 5 18.54 0.26 0.063 9. BD ( 2) C 3 - C 8 /216. BD*( 2) C 6 - C 7 20.03 0.26 0.065 10. BD ( 1) C 4 - C 5 / 69. RY*( 1) C 3 2.21 1.86 0.057 10. BD ( 1) C 4 - C 5 / 99. RY*( 1) C 6 0.65 1.93 0.032 10. BD ( 1) C 4 - C 5 /100. RY*( 2) C 6 1.29 1.38 0.038 10. BD ( 1) C 4 - C 5 /205. BD*( 1) C 2 - C 3 3.16 1.09 0.052 10. BD ( 1) C 4 - C 5 /207. BD*( 1) C 3 - C 4 2.48 1.22 0.049 10. BD ( 1) C 4 - C 5 /212. BD*( 1) C 4 - H 13 1.10 1.14 0.032 10. BD ( 1) C 4 - C 5 /213. BD*( 1) C 5 - C 6 1.87 1.21 0.043 10. BD ( 1) C 4 - C 5 /214. BD*( 1) C 5 - H 12 0.89 1.14 0.028 10. BD ( 1) C 4 - C 5 /217. BD*( 1) C 6 - H 11 2.04 1.14 0.043 11. BD ( 2) C 4 - C 5 / 74. RY*( 6) C 3 0.80 1.18 0.030 11. BD ( 2) C 4 - C 5 /102. RY*( 4) C 6 1.33 0.98 0.035 11. BD ( 2) C 4 - C 5 /209. BD*( 2) C 3 - C 8 20.02 0.27 0.067 11. BD ( 2) C 4 - C 5 /216. BD*( 2) C 6 - C 7 18.82 0.27 0.064 12. BD ( 1) C 4 - H 13 / 70. RY*( 2) C 3 1.41 1.80 0.045 12. BD ( 1) C 4 - H 13 / 89. RY*( 1) C 5 1.16 1.77 0.041 12. BD ( 1) C 4 - H 13 /204. BD*( 1) C 1 - H 26 1.36 0.99 0.033 12. BD ( 1) C 4 - H 13 /207. BD*( 1) C 3 - C 4 0.95 1.07 0.029 12. BD ( 1) C 4 - H 13 /208. BD*( 1) C 3 - C 8 3.73 1.07 0.056 12. BD ( 1) C 4 - H 13 /210. BD*( 1) C 4 - C 5 0.56 1.07 0.022 12. BD ( 1) C 4 - H 13 /213. BD*( 1) C 5 - C 6 3.04 1.07 0.051 13. BD ( 1) C 5 - C 6 / 79. RY*( 1) C 4 0.92 1.95 0.038 13. BD ( 1) C 5 - C 6 / 80. RY*( 2) C 4 1.02 1.53 0.035 13. BD ( 1) C 5 - C 6 /109. RY*( 1) C 7 0.65 1.92 0.032 13. BD ( 1) C 5 - C 6 /110. RY*( 2) C 7 1.37 1.38 0.039 13. BD ( 1) C 5 - C 6 /210. BD*( 1) C 4 - C 5 1.94 1.22 0.043 13. BD ( 1) C 5 - C 6 /212. BD*( 1) C 4 - H 13 2.17 1.14 0.044 13. BD ( 1) C 5 - C 6 /214. BD*( 1) C 5 - H 12 0.90 1.14 0.029 13. BD ( 1) C 5 - C 6 /215. BD*( 1) C 6 - C 7 1.86 1.21 0.042 13. BD ( 1) C 5 - C 6 /217. BD*( 1) C 6 - H 11 0.90 1.14 0.029 13. BD ( 1) C 5 - C 6 /219. BD*( 1) C 7 - H 10 2.04 1.14 0.043 14. BD ( 1) C 5 - H 12 / 79. RY*( 1) C 4 1.06 1.80 0.039 14. BD ( 1) C 5 - H 12 / 99. RY*( 1) C 6 1.07 1.78 0.039 14. BD ( 1) C 5 - H 12 /207. BD*( 1) C 3 - C 4 3.35 1.07 0.053 14. BD ( 1) C 5 - H 12 /210. BD*( 1) C 4 - C 5 0.59 1.07 0.022 14. BD ( 1) C 5 - H 12 /213. BD*( 1) C 5 - C 6 0.56 1.06 0.022 14. BD ( 1) C 5 - H 12 /215. BD*( 1) C 6 - C 7 3.23 1.06 0.052 15. BD ( 1) C 6 - C 7 / 89. RY*( 1) C 5 0.65 1.92 0.032 15. BD ( 1) C 6 - C 7 / 90. RY*( 2) C 5 1.38 1.38 0.039 15. BD ( 1) C 6 - C 7 /119. RY*( 1) C 8 0.70 1.94 0.033 15. BD ( 1) C 6 - C 7 /120. RY*( 2) C 8 1.24 1.44 0.038 15. BD ( 1) C 6 - C 7 /213. BD*( 1) C 5 - C 6 1.86 1.21 0.042 15. BD ( 1) C 6 - C 7 /214. BD*( 1) C 5 - H 12 2.05 1.14 0.043 15. BD ( 1) C 6 - C 7 /217. BD*( 1) C 6 - H 11 0.90 1.14 0.029 15. BD ( 1) C 6 - C 7 /218. BD*( 1) C 7 - C 8 1.92 1.22 0.043 15. BD ( 1) C 6 - C 7 /219. BD*( 1) C 7 - H 10 0.90 1.14 0.029 15. BD ( 1) C 6 - C 7 /220. BD*( 1) C 8 - H 9 2.12 1.14 0.044 16. BD ( 2) C 6 - C 7 / 92. RY*( 4) C 5 1.12 0.97 0.032 16. BD ( 2) C 6 - C 7 /122. RY*( 4) C 8 1.47 1.04 0.038 16. BD ( 2) C 6 - C 7 /209. BD*( 2) C 3 - C 8 18.31 0.27 0.063 16. BD ( 2) C 6 - C 7 /211. BD*( 2) C 4 - C 5 19.67 0.27 0.065 17. BD ( 1) C 6 - H 11 / 89. RY*( 1) C 5 1.08 1.77 0.039 17. BD ( 1) C 6 - H 11 /109. RY*( 1) C 7 1.08 1.77 0.039 17. BD ( 1) C 6 - H 11 /210. BD*( 1) C 4 - C 5 3.25 1.07 0.053 17. BD ( 1) C 6 - H 11 /213. BD*( 1) C 5 - C 6 0.56 1.06 0.022 17. BD ( 1) C 6 - H 11 /215. BD*( 1) C 6 - C 7 0.57 1.06 0.022 17. BD ( 1) C 6 - H 11 /218. BD*( 1) C 7 - C 8 3.24 1.06 0.052 18. BD ( 1) C 7 - C 8 / 69. RY*( 1) C 3 0.62 1.86 0.030 18. BD ( 1) C 7 - C 8 / 70. RY*( 2) C 3 1.84 1.95 0.054 18. BD ( 1) C 7 - C 8 / 99. RY*( 1) C 6 0.65 1.93 0.032 18. BD ( 1) C 7 - C 8 /100. RY*( 2) C 6 1.28 1.38 0.038 18. BD ( 1) C 7 - C 8 /205. BD*( 1) C 2 - C 3 3.09 1.09 0.052 18. BD ( 1) C 7 - C 8 /208. BD*( 1) C 3 - C 8 2.28 1.22 0.047 18. BD ( 1) C 7 - C 8 /215. BD*( 1) C 6 - C 7 1.87 1.21 0.043 18. BD ( 1) C 7 - C 8 /217. BD*( 1) C 6 - H 11 2.04 1.14 0.043 18. BD ( 1) C 7 - C 8 /219. BD*( 1) C 7 - H 10 0.88 1.14 0.028 18. BD ( 1) C 7 - C 8 /220. BD*( 1) C 8 - H 9 0.96 1.14 0.029 19. BD ( 1) C 7 - H 10 / 99. RY*( 1) C 6 1.07 1.77 0.039 19. BD ( 1) C 7 - H 10 /119. RY*( 1) C 8 1.03 1.79 0.038 19. BD ( 1) C 7 - H 10 /208. BD*( 1) C 3 - C 8 3.29 1.07 0.053 19. BD ( 1) C 7 - H 10 /213. BD*( 1) C 5 - C 6 3.24 1.06 0.052 19. BD ( 1) C 7 - H 10 /215. BD*( 1) C 6 - C 7 0.56 1.06 0.022 19. BD ( 1) C 7 - H 10 /218. BD*( 1) C 7 - C 8 0.56 1.06 0.022 20. BD ( 1) C 8 - H 9 / 70. RY*( 2) C 3 1.29 1.79 0.043 20. BD ( 1) C 8 - H 9 /109. RY*( 1) C 7 1.07 1.77 0.039 20. BD ( 1) C 8 - H 9 /207. BD*( 1) C 3 - C 4 3.89 1.07 0.058 20. BD ( 1) C 8 - H 9 /208. BD*( 1) C 3 - C 8 0.82 1.07 0.026 20. BD ( 1) C 8 - H 9 /215. BD*( 1) C 6 - C 7 3.12 1.06 0.051 20. BD ( 1) C 8 - H 9 /218. BD*( 1) C 7 - C 8 0.59 1.06 0.022 21. BD ( 1) C 15 - C 16 / 49. RY*( 1) C 1 1.16 1.87 0.042 21. BD ( 1) C 15 - C 16 /155. RY*( 1) C 17 0.79 1.93 0.035 21. BD ( 1) C 15 - C 16 /156. RY*( 2) C 17 1.36 1.39 0.039 21. BD ( 1) C 15 - C 16 /186. RY*( 2) C 20 0.67 1.54 0.029 21. BD ( 1) C 15 - C 16 /201. BD*( 1) C 1 - C 2 0.77 1.39 0.029 21. BD ( 1) C 15 - C 16 /203. BD*( 1) C 1 - C 15 1.22 1.09 0.033 21. BD ( 1) C 15 - C 16 /223. BD*( 1) C 15 - C 20 3.05 1.22 0.055 21. BD ( 1) C 15 - C 16 /224. BD*( 1) C 16 - C 17 1.97 1.22 0.044 21. BD ( 1) C 15 - C 16 /225. BD*( 1) C 16 - H 25 0.97 1.14 0.030 21. BD ( 1) C 15 - C 16 /228. BD*( 1) C 17 - H 24 1.96 1.15 0.042 21. BD ( 1) C 15 - C 16 /234. BD*( 1) C 20 - H 21 1.95 1.15 0.042 22. BD ( 2) C 15 - C 16 / 51. RY*( 3) C 1 0.63 1.68 0.032 22. BD ( 2) C 15 - C 16 /158. RY*( 4) C 17 1.17 0.97 0.033 22. BD ( 2) C 15 - C 16 /187. RY*( 3) C 20 0.54 2.11 0.033 22. BD ( 2) C 15 - C 16 /188. RY*( 4) C 20 0.70 1.01 0.026 22. BD ( 2) C 15 - C 16 /202. BD*( 2) C 1 - C 2 10.29 0.30 0.053 22. BD ( 2) C 15 - C 16 /227. BD*( 2) C 17 - C 18 20.03 0.26 0.065 22. BD ( 2) C 15 - C 16 /232. BD*( 2) C 19 - C 20 18.54 0.26 0.063 23. BD ( 1) C 15 - C 20 / 49. RY*( 1) C 1 0.68 1.87 0.032 23. BD ( 1) C 15 - C 20 /146. RY*( 2) C 16 0.58 1.44 0.026 23. BD ( 1) C 15 - C 20 /175. RY*( 1) C 19 0.78 1.93 0.035 23. BD ( 1) C 15 - C 20 /176. RY*( 2) C 19 1.32 1.39 0.038 23. BD ( 1) C 15 - C 20 /203. BD*( 1) C 1 - C 15 1.40 1.09 0.035 23. BD ( 1) C 15 - C 20 /204. BD*( 1) C 1 - H 26 1.18 1.14 0.033 23. BD ( 1) C 15 - C 20 /221. BD*( 1) C 15 - C 16 3.01 1.22 0.054 23. BD ( 1) C 15 - C 20 /225. BD*( 1) C 16 - H 25 1.87 1.14 0.041 23. BD ( 1) C 15 - C 20 /231. BD*( 1) C 19 - C 20 2.16 1.22 0.046 23. BD ( 1) C 15 - C 20 /233. BD*( 1) C 19 - H 22 1.92 1.15 0.042 23. BD ( 1) C 15 - C 20 /234. BD*( 1) C 20 - H 21 1.04 1.15 0.031 24. BD ( 1) C 16 - C 17 /135. RY*( 1) C 15 0.62 1.86 0.030 24. BD ( 1) C 16 - C 17 /136. RY*( 2) C 15 1.84 1.95 0.054 24. BD ( 1) C 16 - C 17 /165. RY*( 1) C 18 0.65 1.93 0.032 24. BD ( 1) C 16 - C 17 /166. RY*( 2) C 18 1.28 1.38 0.038 24. BD ( 1) C 16 - C 17 /203. BD*( 1) C 1 - C 15 3.09 1.09 0.052 24. BD ( 1) C 16 - C 17 /221. BD*( 1) C 15 - C 16 2.28 1.22 0.047 24. BD ( 1) C 16 - C 17 /225. BD*( 1) C 16 - H 25 0.96 1.14 0.029 24. BD ( 1) C 16 - C 17 /226. BD*( 1) C 17 - C 18 1.87 1.21 0.043 24. BD ( 1) C 16 - C 17 /228. BD*( 1) C 17 - H 24 0.88 1.14 0.028 24. BD ( 1) C 16 - C 17 /230. BD*( 1) C 18 - H 23 2.04 1.14 0.043 25. BD ( 1) C 16 - H 25 /136. RY*( 2) C 15 1.29 1.79 0.043 25. BD ( 1) C 16 - H 25 /155. RY*( 1) C 17 1.07 1.77 0.039 25. BD ( 1) C 16 - H 25 /221. BD*( 1) C 15 - C 16 0.82 1.07 0.026 25. BD ( 1) C 16 - H 25 /223. BD*( 1) C 15 - C 20 3.89 1.07 0.058 25. BD ( 1) C 16 - H 25 /224. BD*( 1) C 16 - C 17 0.59 1.06 0.022 25. BD ( 1) C 16 - H 25 /226. BD*( 1) C 17 - C 18 3.12 1.06 0.051 26. BD ( 1) C 17 - C 18 /145. RY*( 1) C 16 0.70 1.94 0.033 26. BD ( 1) C 17 - C 18 /146. RY*( 2) C 16 1.24 1.44 0.038 26. BD ( 1) C 17 - C 18 /175. RY*( 1) C 19 0.65 1.92 0.032 26. BD ( 1) C 17 - C 18 /176. RY*( 2) C 19 1.38 1.38 0.039 26. BD ( 1) C 17 - C 18 /224. BD*( 1) C 16 - C 17 1.92 1.22 0.043 26. BD ( 1) C 17 - C 18 /225. BD*( 1) C 16 - H 25 2.12 1.14 0.044 26. BD ( 1) C 17 - C 18 /228. BD*( 1) C 17 - H 24 0.90 1.14 0.029 26. BD ( 1) C 17 - C 18 /229. BD*( 1) C 18 - C 19 1.86 1.21 0.042 26. BD ( 1) C 17 - C 18 /230. BD*( 1) C 18 - H 23 0.90 1.14 0.029 26. BD ( 1) C 17 - C 18 /233. BD*( 1) C 19 - H 22 2.05 1.14 0.043 27. BD ( 2) C 17 - C 18 /148. RY*( 4) C 16 1.47 1.04 0.038 27. BD ( 2) C 17 - C 18 /178. RY*( 4) C 19 1.12 0.97 0.032 27. BD ( 2) C 17 - C 18 /222. BD*( 2) C 15 - C 16 18.31 0.27 0.063 27. BD ( 2) C 17 - C 18 /232. BD*( 2) C 19 - C 20 19.67 0.27 0.065 28. BD ( 1) C 17 - H 24 /145. RY*( 1) C 16 1.03 1.79 0.038 28. BD ( 1) C 17 - H 24 /165. RY*( 1) C 18 1.07 1.77 0.039 28. BD ( 1) C 17 - H 24 /221. BD*( 1) C 15 - C 16 3.29 1.07 0.053 28. BD ( 1) C 17 - H 24 /224. BD*( 1) C 16 - C 17 0.56 1.06 0.022 28. BD ( 1) C 17 - H 24 /226. BD*( 1) C 17 - C 18 0.56 1.06 0.022 28. BD ( 1) C 17 - H 24 /229. BD*( 1) C 18 - C 19 3.24 1.06 0.052 29. BD ( 1) C 18 - C 19 /155. RY*( 1) C 17 0.65 1.92 0.032 29. BD ( 1) C 18 - C 19 /156. RY*( 2) C 17 1.37 1.38 0.039 29. BD ( 1) C 18 - C 19 /185. RY*( 1) C 20 0.92 1.95 0.038 29. BD ( 1) C 18 - C 19 /186. RY*( 2) C 20 1.02 1.53 0.035 29. BD ( 1) C 18 - C 19 /226. BD*( 1) C 17 - C 18 1.86 1.21 0.042 29. BD ( 1) C 18 - C 19 /228. BD*( 1) C 17 - H 24 2.04 1.14 0.043 29. BD ( 1) C 18 - C 19 /230. BD*( 1) C 18 - H 23 0.90 1.14 0.029 29. BD ( 1) C 18 - C 19 /231. BD*( 1) C 19 - C 20 1.94 1.22 0.043 29. BD ( 1) C 18 - C 19 /233. BD*( 1) C 19 - H 22 0.90 1.14 0.029 29. BD ( 1) C 18 - C 19 /234. BD*( 1) C 20 - H 21 2.17 1.14 0.044 30. BD ( 1) C 18 - H 23 /155. RY*( 1) C 17 1.08 1.77 0.039 30. BD ( 1) C 18 - H 23 /175. RY*( 1) C 19 1.08 1.77 0.039 30. BD ( 1) C 18 - H 23 /224. BD*( 1) C 16 - C 17 3.24 1.06 0.052 30. BD ( 1) C 18 - H 23 /226. BD*( 1) C 17 - C 18 0.57 1.06 0.022 30. BD ( 1) C 18 - H 23 /229. BD*( 1) C 18 - C 19 0.56 1.06 0.022 30. BD ( 1) C 18 - H 23 /231. BD*( 1) C 19 - C 20 3.25 1.07 0.053 31. BD ( 1) C 19 - C 20 /135. RY*( 1) C 15 2.21 1.86 0.057 31. BD ( 1) C 19 - C 20 /165. RY*( 1) C 18 0.65 1.93 0.032 31. BD ( 1) C 19 - C 20 /166. RY*( 2) C 18 1.29 1.38 0.038 31. BD ( 1) C 19 - C 20 /203. BD*( 1) C 1 - C 15 3.16 1.09 0.052 31. BD ( 1) C 19 - C 20 /223. BD*( 1) C 15 - C 20 2.48 1.22 0.049 31. BD ( 1) C 19 - C 20 /229. BD*( 1) C 18 - C 19 1.87 1.21 0.043 31. BD ( 1) C 19 - C 20 /230. BD*( 1) C 18 - H 23 2.04 1.14 0.043 31. BD ( 1) C 19 - C 20 /233. BD*( 1) C 19 - H 22 0.89 1.14 0.028 31. BD ( 1) C 19 - C 20 /234. BD*( 1) C 20 - H 21 1.10 1.14 0.032 32. BD ( 2) C 19 - C 20 /140. RY*( 6) C 15 0.80 1.18 0.030 32. BD ( 2) C 19 - C 20 /168. RY*( 4) C 18 1.33 0.98 0.035 32. BD ( 2) C 19 - C 20 /222. BD*( 2) C 15 - C 16 20.02 0.27 0.067 32. BD ( 2) C 19 - C 20 /227. BD*( 2) C 17 - C 18 18.82 0.27 0.064 33. BD ( 1) C 19 - H 22 /165. RY*( 1) C 18 1.07 1.78 0.039 33. BD ( 1) C 19 - H 22 /185. RY*( 1) C 20 1.06 1.80 0.039 33. BD ( 1) C 19 - H 22 /223. BD*( 1) C 15 - C 20 3.35 1.07 0.053 33. BD ( 1) C 19 - H 22 /226. BD*( 1) C 17 - C 18 3.23 1.06 0.052 33. BD ( 1) C 19 - H 22 /229. BD*( 1) C 18 - C 19 0.56 1.06 0.022 33. BD ( 1) C 19 - H 22 /231. BD*( 1) C 19 - C 20 0.59 1.07 0.022 34. BD ( 1) C 20 - H 21 /136. RY*( 2) C 15 1.41 1.80 0.045 34. BD ( 1) C 20 - H 21 /175. RY*( 1) C 19 1.16 1.77 0.041 34. BD ( 1) C 20 - H 21 /206. BD*( 1) C 2 - H 14 1.36 0.99 0.033 34. BD ( 1) C 20 - H 21 /221. BD*( 1) C 15 - C 16 3.73 1.07 0.056 34. BD ( 1) C 20 - H 21 /223. BD*( 1) C 15 - C 20 0.95 1.07 0.029 34. BD ( 1) C 20 - H 21 /229. BD*( 1) C 18 - C 19 3.04 1.07 0.051 34. BD ( 1) C 20 - H 21 /231. BD*( 1) C 19 - C 20 0.56 1.07 0.022 35. CR ( 1) C 1 / 59. RY*( 1) C 2 1.07 11.24 0.098 35. CR ( 1) C 1 / 60. RY*( 2) C 2 1.83 11.00 0.127 35. CR ( 1) C 1 /136. RY*( 2) C 15 0.93 11.32 0.092 35. CR ( 1) C 1 /200. RY*( 1) H 26 0.51 10.74 0.066 35. CR ( 1) C 1 /201. BD*( 1) C 1 - C 2 1.72 10.76 0.122 35. CR ( 1) C 1 /205. BD*( 1) C 2 - C 3 0.95 10.46 0.090 35. CR ( 1) C 1 /206. BD*( 1) C 2 - H 14 0.95 10.51 0.090 35. CR ( 1) C 1 /223. BD*( 1) C 15 - C 20 0.50 10.59 0.065 36. CR ( 1) C 2 / 49. RY*( 1) C 1 1.07 11.24 0.098 36. CR ( 1) C 2 / 50. RY*( 2) C 1 1.83 11.00 0.127 36. CR ( 1) C 2 / 70. RY*( 2) C 3 0.93 11.32 0.092 36. CR ( 1) C 2 /134. RY*( 1) H 14 0.51 10.74 0.066 36. CR ( 1) C 2 /201. BD*( 1) C 1 - C 2 1.72 10.76 0.122 36. CR ( 1) C 2 /203. BD*( 1) C 1 - C 15 0.95 10.46 0.090 36. CR ( 1) C 2 /204. BD*( 1) C 1 - H 26 0.95 10.51 0.090 36. CR ( 1) C 2 /207. BD*( 1) C 3 - C 4 0.50 10.59 0.065 37. CR ( 1) C 3 / 60. RY*( 2) C 2 0.60 11.02 0.073 37. CR ( 1) C 3 / 80. RY*( 2) C 4 1.23 10.93 0.104 37. CR ( 1) C 3 /120. RY*( 2) C 8 1.34 10.84 0.107 37. CR ( 1) C 3 /210. BD*( 1) C 4 - C 5 0.61 10.61 0.072 37. CR ( 1) C 3 /212. BD*( 1) C 4 - H 13 0.61 10.54 0.072 37. CR ( 1) C 3 /218. BD*( 1) C 7 - C 8 0.60 10.61 0.072 37. CR ( 1) C 3 /220. BD*( 1) C 8 - H 9 0.60 10.53 0.071 38. CR ( 1) C 4 / 69. RY*( 1) C 3 1.05 11.24 0.097 38. CR ( 1) C 4 / 70. RY*( 2) C 3 1.29 11.33 0.108 38. CR ( 1) C 4 / 90. RY*( 2) C 5 1.59 10.77 0.117 38. CR ( 1) C 4 /205. BD*( 1) C 2 - C 3 0.80 10.47 0.082 38. CR ( 1) C 4 /208. BD*( 1) C 3 - C 8 0.82 10.60 0.084 38. CR ( 1) C 4 /213. BD*( 1) C 5 - C 6 0.63 10.60 0.073 38. CR ( 1) C 4 /214. BD*( 1) C 5 - H 12 0.59 10.53 0.070 39. CR ( 1) C 5 / 80. RY*( 2) C 4 1.38 10.92 0.110 39. CR ( 1) C 5 / 83. RY*( 5) C 4 0.51 11.11 0.067 39. CR ( 1) C 5 /100. RY*( 2) C 6 1.52 10.77 0.114 39. CR ( 1) C 5 /207. BD*( 1) C 3 - C 4 0.71 10.61 0.078 39. CR ( 1) C 5 /212. BD*( 1) C 4 - H 13 0.65 10.53 0.074 39. CR ( 1) C 5 /215. BD*( 1) C 6 - C 7 0.64 10.60 0.074 39. CR ( 1) C 5 /217. BD*( 1) C 6 - H 11 0.60 10.53 0.071 40. CR ( 1) C 6 / 90. RY*( 2) C 5 1.44 10.77 0.111 40. CR ( 1) C 6 /110. RY*( 2) C 7 1.47 10.77 0.112 40. CR ( 1) C 6 /210. BD*( 1) C 4 - C 5 0.65 10.61 0.074 40. CR ( 1) C 6 /214. BD*( 1) C 5 - H 12 0.60 10.53 0.071 40. CR ( 1) C 6 /218. BD*( 1) C 7 - C 8 0.64 10.60 0.074 40. CR ( 1) C 6 /219. BD*( 1) C 7 - H 10 0.60 10.53 0.071 41. CR ( 1) C 7 /100. RY*( 2) C 6 1.52 10.77 0.114 41. CR ( 1) C 7 /120. RY*( 2) C 8 1.35 10.83 0.108 41. CR ( 1) C 7 /208. BD*( 1) C 3 - C 8 0.68 10.61 0.076 41. CR ( 1) C 7 /213. BD*( 1) C 5 - C 6 0.64 10.60 0.074 41. CR ( 1) C 7 /217. BD*( 1) C 6 - H 11 0.60 10.53 0.071 41. CR ( 1) C 7 /220. BD*( 1) C 8 - H 9 0.63 10.53 0.073 42. CR ( 1) C 8 / 69. RY*( 1) C 3 2.02 11.24 0.135 42. CR ( 1) C 8 /110. RY*( 2) C 7 1.57 10.77 0.116 42. CR ( 1) C 8 /205. BD*( 1) C 2 - C 3 0.75 10.47 0.080 42. CR ( 1) C 8 /207. BD*( 1) C 3 - C 4 0.86 10.60 0.085 42. CR ( 1) C 8 /215. BD*( 1) C 6 - C 7 0.63 10.60 0.073 42. CR ( 1) C 8 /219. BD*( 1) C 7 - H 10 0.59 10.53 0.070 43. CR ( 1) C 15 / 50. RY*( 2) C 1 0.60 11.02 0.073 43. CR ( 1) C 15 /146. RY*( 2) C 16 1.34 10.84 0.107 43. CR ( 1) C 15 /186. RY*( 2) C 20 1.23 10.93 0.104 43. CR ( 1) C 15 /224. BD*( 1) C 16 - C 17 0.60 10.61 0.072 43. CR ( 1) C 15 /225. BD*( 1) C 16 - H 25 0.60 10.53 0.071 43. CR ( 1) C 15 /231. BD*( 1) C 19 - C 20 0.61 10.61 0.072 43. CR ( 1) C 15 /234. BD*( 1) C 20 - H 21 0.61 10.54 0.072 44. CR ( 1) C 16 /135. RY*( 1) C 15 2.02 11.24 0.135 44. CR ( 1) C 16 /156. RY*( 2) C 17 1.57 10.77 0.116 44. CR ( 1) C 16 /203. BD*( 1) C 1 - C 15 0.75 10.47 0.080 44. CR ( 1) C 16 /223. BD*( 1) C 15 - C 20 0.86 10.60 0.085 44. CR ( 1) C 16 /226. BD*( 1) C 17 - C 18 0.63 10.60 0.073 44. CR ( 1) C 16 /228. BD*( 1) C 17 - H 24 0.59 10.53 0.070 45. CR ( 1) C 17 /146. RY*( 2) C 16 1.35 10.83 0.108 45. CR ( 1) C 17 /166. RY*( 2) C 18 1.52 10.77 0.114 45. CR ( 1) C 17 /221. BD*( 1) C 15 - C 16 0.68 10.61 0.076 45. CR ( 1) C 17 /225. BD*( 1) C 16 - H 25 0.63 10.53 0.073 45. CR ( 1) C 17 /229. BD*( 1) C 18 - C 19 0.64 10.60 0.074 45. CR ( 1) C 17 /230. BD*( 1) C 18 - H 23 0.60 10.53 0.071 46. CR ( 1) C 18 /156. RY*( 2) C 17 1.47 10.77 0.112 46. CR ( 1) C 18 /176. RY*( 2) C 19 1.44 10.77 0.111 46. CR ( 1) C 18 /224. BD*( 1) C 16 - C 17 0.64 10.60 0.074 46. CR ( 1) C 18 /228. BD*( 1) C 17 - H 24 0.60 10.53 0.071 46. CR ( 1) C 18 /231. BD*( 1) C 19 - C 20 0.65 10.61 0.074 46. CR ( 1) C 18 /233. BD*( 1) C 19 - H 22 0.60 10.53 0.071 47. CR ( 1) C 19 /166. RY*( 2) C 18 1.52 10.77 0.114 47. CR ( 1) C 19 /186. RY*( 2) C 20 1.38 10.92 0.110 47. CR ( 1) C 19 /189. RY*( 5) C 20 0.51 11.11 0.067 47. CR ( 1) C 19 /223. BD*( 1) C 15 - C 20 0.71 10.61 0.078 47. CR ( 1) C 19 /226. BD*( 1) C 17 - C 18 0.64 10.60 0.074 47. CR ( 1) C 19 /230. BD*( 1) C 18 - H 23 0.60 10.53 0.071 47. CR ( 1) C 19 /234. BD*( 1) C 20 - H 21 0.65 10.53 0.074 48. CR ( 1) C 20 /135. RY*( 1) C 15 1.05 11.24 0.097 48. CR ( 1) C 20 /136. RY*( 2) C 15 1.29 11.33 0.108 48. CR ( 1) C 20 /176. RY*( 2) C 19 1.59 10.77 0.117 48. CR ( 1) C 20 /203. BD*( 1) C 1 - C 15 0.80 10.47 0.082 48. CR ( 1) C 20 /221. BD*( 1) C 15 - C 16 0.82 10.60 0.084 48. CR ( 1) C 20 /229. BD*( 1) C 18 - C 19 0.63 10.60 0.073 48. CR ( 1) C 20 /233. BD*( 1) C 19 - H 22 0.59 10.53 0.070 209. BD*( 2) C 3 - C 8 / 74. RY*( 6) C 3 1.12 0.91 0.067 209. BD*( 2) C 3 - C 8 /121. RY*( 3) C 8 0.63 1.78 0.070 209. BD*( 2) C 3 - C 8 /122. RY*( 4) C 8 1.16 0.77 0.062 209. BD*( 2) C 3 - C 8 /202. BD*( 2) C 1 - C 2 28.69 0.03 0.055 211. BD*( 2) C 4 - C 5 / 82. RY*( 4) C 4 2.08 0.75 0.089 211. BD*( 2) C 4 - C 5 / 92. RY*( 4) C 5 1.83 0.70 0.080 216. BD*( 2) C 6 - C 7 /102. RY*( 4) C 6 1.50 0.71 0.071 216. BD*( 2) C 6 - C 7 /112. RY*( 4) C 7 1.84 0.71 0.079 222. BD*( 2) C 15 - C 16 /140. RY*( 6) C 15 1.12 0.91 0.067 222. BD*( 2) C 15 - C 16 /147. RY*( 3) C 16 0.63 1.78 0.070 222. BD*( 2) C 15 - C 16 /148. RY*( 4) C 16 1.16 0.77 0.062 222. BD*( 2) C 15 - C 16 /202. BD*( 2) C 1 - C 2 28.69 0.03 0.055 227. BD*( 2) C 17 - C 18 /158. RY*( 4) C 17 1.84 0.71 0.079 227. BD*( 2) C 17 - C 18 /168. RY*( 4) C 18 1.50 0.71 0.071 232. BD*( 2) C 19 - C 20 /178. RY*( 4) C 19 1.83 0.70 0.080 232. BD*( 2) C 19 - C 20 /188. RY*( 4) C 20 2.08 0.75 0.089 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C14H12) 1. BD ( 1) C 1 - C 2 1.98252 -0.74930 203(g),205(g),204(g),206(g) 69(v),135(v),208(v),221(v) 70(v),136(v) 2. BD ( 2) C 1 - C 2 1.89739 -0.26763 209(v),222(v) 3. BD ( 1) C 1 - C 15 1.97422 -0.59917 205(v),201(g),224(v),231(v) 59(v),223(g),145(v),221(g) 185(v) 4. BD ( 1) C 1 - H 26 1.97754 -0.52196 206(v),201(g),223(v),60(v) 135(v),212(r) 5. BD ( 1) C 2 - C 3 1.97422 -0.59917 203(v),201(g),218(v),210(v) 49(v),207(g),119(v),208(g) 79(v) 6. BD ( 1) C 2 - H 14 1.97754 -0.52196 204(v),201(g),207(v),50(v) 69(v),234(r) 7. BD ( 1) C 3 - C 4 1.97802 -0.67261 208(g),210(g),214(v),220(v) 205(g),90(v),206(v),212(g) 89(v),59(v),120(v) 8. BD ( 1) C 3 - C 8 1.97974 -0.67274 207(g),218(g),219(v),212(v) 110(v),205(g),59(v),220(g) 109(v),201(v),80(v) 9. BD ( 2) C 3 - C 8 1.63645 -0.23378 216(v),211(v),202(v),112(v) 82(v),61(v),81(v) 10. BD ( 1) C 4 - C 5 1.98156 -0.66842 205(v),207(g),69(v),217(v) 213(g),100(v),212(g),214(g) 99(v) 11. BD ( 2) C 4 - C 5 1.68037 -0.23709 209(v),216(v),102(v),74(v) 12. BD ( 1) C 4 - H 13 1.98067 -0.52085 208(v),213(v),70(v),204(r) 89(v),207(g),210(g) 13. BD ( 1) C 5 - C 6 1.98330 -0.66924 212(v),219(v),210(g),215(g) 110(v),80(v),79(v),214(g) 217(g),109(v) 14. BD ( 1) C 5 - H 12 1.98482 -0.51816 207(v),215(v),99(v),79(v) 210(g),213(g) 15. BD ( 1) C 6 - C 7 1.98338 -0.66880 220(v),214(v),218(g),213(g) 90(v),120(v),219(g),217(g) 119(v),89(v) 16. BD ( 2) C 6 - C 7 1.66564 -0.23592 211(v),209(v),122(v),92(v) 17. BD ( 1) C 6 - H 11 1.98463 -0.51690 210(v),218(v),109(v),89(v) 215(g),213(g) 18. BD ( 1) C 7 - C 8 1.98224 -0.66791 205(v),208(g),217(v),215(g) 70(v),100(v),220(g),219(g) 99(v),69(v) 19. BD ( 1) C 7 - H 10 1.98476 -0.51759 208(v),213(v),99(v),119(v) 215(g),218(g) 20. BD ( 1) C 8 - H 9 1.98372 -0.51756 207(v),215(v),70(v),109(v) 208(g),218(g) 21. BD ( 1) C 15 - C 16 1.97974 -0.67274 223(g),224(g),228(v),234(v) 156(v),203(g),49(v),225(g) 155(v),201(v),186(v) 22. BD ( 2) C 15 - C 16 1.63645 -0.23378 227(v),232(v),202(v),158(v) 188(v),51(v),187(v) 23. BD ( 1) C 15 - C 20 1.97802 -0.67261 221(g),231(g),233(v),225(v) 203(g),176(v),204(v),234(g) 175(v),49(v),146(v) 24. BD ( 1) C 16 - C 17 1.98224 -0.66791 203(v),221(g),230(v),226(g) 136(v),166(v),225(g),228(g) 165(v),135(v) 25. BD ( 1) C 16 - H 25 1.98372 -0.51756 223(v),226(v),136(v),155(v) 221(g),224(g) 26. BD ( 1) C 17 - C 18 1.98338 -0.66880 225(v),233(v),224(g),229(g) 176(v),146(v),228(g),230(g) 145(v),175(v) 27. BD ( 2) C 17 - C 18 1.66564 -0.23592 232(v),222(v),148(v),178(v) 28. BD ( 1) C 17 - H 24 1.98476 -0.51759 221(v),229(v),165(v),145(v) 226(g),224(g) 29. BD ( 1) C 18 - C 19 1.98330 -0.66924 234(v),228(v),231(g),226(g) 156(v),186(v),185(v),233(g) 230(g),155(v) 30. BD ( 1) C 18 - H 23 1.98463 -0.51690 231(v),224(v),155(v),175(v) 226(g),229(g) 31. BD ( 1) C 19 - C 20 1.98156 -0.66842 203(v),223(g),135(v),230(v) 229(g),166(v),234(g),233(g) 165(v) 32. BD ( 2) C 19 - C 20 1.68037 -0.23709 222(v),227(v),168(v),140(v) 33. BD ( 1) C 19 - H 22 1.98482 -0.51816 223(v),226(v),165(v),185(v) 231(g),229(g) 34. BD ( 1) C 20 - H 21 1.98067 -0.52085 221(v),229(v),136(v),206(r) 175(v),223(g),231(g) 35. CR ( 1) C 1 1.99890 -10.04166 60(v),201(g),59(v),205(v) 206(v),136(v),200(v),223(v) 36. CR ( 1) C 2 1.99890 -10.04166 50(v),201(g),49(v),203(v) 204(v),70(v),134(v),207(v) 37. CR ( 1) C 3 1.99904 -10.06421 120(v),80(v),212(v),210(v) 218(v),60(v),220(v) 38. CR ( 1) C 4 1.99908 -10.05155 90(v),70(v),69(v),208(v) 205(v),213(v),214(v) 39. CR ( 1) C 5 1.99916 -10.05773 100(v),80(v),207(v),212(v) 215(v),217(v),83(v) 40. CR ( 1) C 6 1.99915 -10.05585 110(v),90(v),210(v),218(v) 214(v),219(v) 41. CR ( 1) C 7 1.99916 -10.05707 100(v),120(v),208(v),213(v) 220(v),217(v) 42. CR ( 1) C 8 1.99908 -10.05203 69(v),110(v),207(v),205(v) 215(v),219(v) 43. CR ( 1) C 15 1.99904 -10.06421 146(v),186(v),234(v),231(v) 224(v),50(v),225(v) 44. CR ( 1) C 16 1.99908 -10.05203 135(v),156(v),223(v),203(v) 226(v),228(v) 45. CR ( 1) C 17 1.99916 -10.05707 166(v),146(v),221(v),229(v) 225(v),230(v) 46. CR ( 1) C 18 1.99915 -10.05585 156(v),176(v),231(v),224(v) 233(v),228(v) 47. CR ( 1) C 19 1.99916 -10.05773 166(v),186(v),223(v),234(v) 226(v),230(v),189(v) 48. CR ( 1) C 20 1.99908 -10.05155 176(v),136(v),135(v),221(v) 203(v),229(v),233(v) 49. RY*( 1) C 1 0.00448 1.19973 50. RY*( 2) C 1 0.00307 0.96018 51. RY*( 3) C 1 0.00060 1.44743 52. RY*( 4) C 1 0.00030 1.24773 53. RY*( 5) C 1 0.00024 1.10478 54. RY*( 6) C 1 0.00007 2.84119 55. RY*( 7) C 1 0.00007 2.26637 56. RY*( 8) C 1 0.00001 3.44401 57. RY*( 9) C 1 0.00001 1.82210 58. RY*( 10) C 1 0.00001 2.41952 59. RY*( 1) C 2 0.00448 1.19973 60. RY*( 2) C 2 0.00307 0.96018 61. RY*( 3) C 2 0.00060 1.44743 62. RY*( 4) C 2 0.00030 1.24773 63. RY*( 5) C 2 0.00024 1.10478 64. RY*( 6) C 2 0.00007 2.84119 65. RY*( 7) C 2 0.00007 2.26637 66. RY*( 8) C 2 0.00001 3.44401 67. RY*( 9) C 2 0.00001 1.82210 68. RY*( 10) C 2 0.00001 2.41952 69. RY*( 1) C 3 0.00624 1.19030 70. RY*( 2) C 3 0.00527 1.27736 71. RY*( 3) C 3 0.00070 1.85201 72. RY*( 4) C 3 0.00053 1.69215 73. RY*( 5) C 3 0.00037 1.06776 74. RY*( 6) C 3 0.00025 0.94489 75. RY*( 7) C 3 0.00012 2.40933 76. RY*( 8) C 3 0.00007 2.31587 77. RY*( 9) C 3 0.00005 3.54150 78. RY*( 10) C 3 0.00001 2.95799 79. RY*( 1) C 4 0.00419 1.27819 80. RY*( 2) C 4 0.00231 0.86236 81. RY*( 3) C 4 0.00057 1.87164 82. RY*( 4) C 4 0.00035 0.78068 83. RY*( 5) C 4 0.00024 1.05125 84. RY*( 6) C 4 0.00009 2.39692 85. RY*( 7) C 4 0.00004 3.61728 86. RY*( 8) C 4 0.00004 2.23144 87. RY*( 9) C 4 0.00001 1.71104 88. RY*( 10) C 4 0.00001 2.84439 89. RY*( 1) C 5 0.00477 1.25259 90. RY*( 2) C 5 0.00271 0.71469 91. RY*( 3) C 5 0.00064 1.92774 92. RY*( 4) C 5 0.00033 0.73279 93. RY*( 5) C 5 0.00023 1.14656 94. RY*( 6) C 5 0.00009 2.32029 95. RY*( 7) C 5 0.00004 3.36519 96. RY*( 8) C 5 0.00001 2.13909 97. RY*( 9) C 5 0.00000 1.68329 98. RY*( 10) C 5 0.00001 3.04647 99. RY*( 1) C 6 0.00457 1.25728 100. RY*( 2) C 6 0.00249 0.71426 101. RY*( 3) C 6 0.00058 1.90368 102. RY*( 4) C 6 0.00046 0.74026 103. RY*( 5) C 6 0.00019 1.08073 104. RY*( 6) C 6 0.00009 2.33281 105. RY*( 7) C 6 0.00004 3.44038 106. RY*( 8) C 6 0.00000 1.70286 107. RY*( 9) C 6 0.00001 2.20424 108. RY*( 10) C 6 0.00001 2.93097 109. RY*( 1) C 7 0.00469 1.25370 110. RY*( 2) C 7 0.00270 0.71548 111. RY*( 3) C 7 0.00062 1.92700 112. RY*( 4) C 7 0.00034 0.73679 113. RY*( 5) C 7 0.00021 1.10382 114. RY*( 6) C 7 0.00009 2.33181 115. RY*( 7) C 7 0.00004 3.42362 116. RY*( 8) C 7 0.00001 2.14153 117. RY*( 9) C 7 0.00000 1.68058 118. RY*( 10) C 7 0.00001 3.00426 119. RY*( 1) C 8 0.00458 1.27213 120. RY*( 2) C 8 0.00225 0.77086 121. RY*( 3) C 8 0.00060 1.81382 122. RY*( 4) C 8 0.00042 0.80226 123. RY*( 5) C 8 0.00020 1.11945 124. RY*( 6) C 8 0.00008 2.35362 125. RY*( 7) C 8 0.00004 3.48697 126. RY*( 8) C 8 0.00002 2.25193 127. RY*( 9) C 8 0.00001 1.74319 128. RY*( 10) C 8 0.00001 2.87631 129. RY*( 1) H 9 0.00093 0.57456 130. RY*( 1) H 10 0.00078 0.56499 131. RY*( 1) H 11 0.00077 0.56638 132. RY*( 1) H 12 0.00078 0.56375 133. RY*( 1) H 13 0.00089 0.66715 134. RY*( 1) H 14 0.00108 0.69993 135. RY*( 1) C 15 0.00624 1.19030 136. RY*( 2) C 15 0.00527 1.27736 137. RY*( 3) C 15 0.00070 1.85201 138. RY*( 4) C 15 0.00053 1.69215 139. RY*( 5) C 15 0.00037 1.06776 140. RY*( 6) C 15 0.00025 0.94489 141. RY*( 7) C 15 0.00012 2.40933 142. RY*( 8) C 15 0.00007 2.31587 143. RY*( 9) C 15 0.00005 3.54150 144. RY*( 10) C 15 0.00001 2.95799 145. RY*( 1) C 16 0.00458 1.27213 146. RY*( 2) C 16 0.00225 0.77086 147. RY*( 3) C 16 0.00060 1.81382 148. RY*( 4) C 16 0.00042 0.80226 149. RY*( 5) C 16 0.00020 1.11945 150. RY*( 6) C 16 0.00008 2.35362 151. RY*( 7) C 16 0.00004 3.48697 152. RY*( 8) C 16 0.00002 2.25193 153. RY*( 9) C 16 0.00001 1.74319 154. RY*( 10) C 16 0.00001 2.87631 155. RY*( 1) C 17 0.00469 1.25370 156. RY*( 2) C 17 0.00270 0.71548 157. RY*( 3) C 17 0.00062 1.92700 158. RY*( 4) C 17 0.00034 0.73679 159. RY*( 5) C 17 0.00021 1.10382 160. RY*( 6) C 17 0.00009 2.33181 161. RY*( 7) C 17 0.00004 3.42362 162. RY*( 8) C 17 0.00001 2.14153 163. RY*( 9) C 17 0.00000 1.68058 164. RY*( 10) C 17 0.00001 3.00426 165. RY*( 1) C 18 0.00457 1.25728 166. RY*( 2) C 18 0.00249 0.71426 167. RY*( 3) C 18 0.00058 1.90368 168. RY*( 4) C 18 0.00046 0.74026 169. RY*( 5) C 18 0.00019 1.08073 170. RY*( 6) C 18 0.00009 2.33281 171. RY*( 7) C 18 0.00004 3.44038 172. RY*( 8) C 18 0.00000 1.70286 173. RY*( 9) C 18 0.00001 2.20424 174. RY*( 10) C 18 0.00001 2.93097 175. RY*( 1) C 19 0.00477 1.25259 176. RY*( 2) C 19 0.00271 0.71469 177. RY*( 3) C 19 0.00064 1.92774 178. RY*( 4) C 19 0.00033 0.73279 179. RY*( 5) C 19 0.00023 1.14656 180. RY*( 6) C 19 0.00009 2.32029 181. RY*( 7) C 19 0.00004 3.36519 182. RY*( 8) C 19 0.00001 2.13909 183. RY*( 9) C 19 0.00000 1.68329 184. RY*( 10) C 19 0.00001 3.04647 185. RY*( 1) C 20 0.00419 1.27819 186. RY*( 2) C 20 0.00231 0.86236 187. RY*( 3) C 20 0.00057 1.87164 188. RY*( 4) C 20 0.00035 0.78068 189. RY*( 5) C 20 0.00024 1.05125 190. RY*( 6) C 20 0.00009 2.39692 191. RY*( 7) C 20 0.00004 3.61728 192. RY*( 8) C 20 0.00004 2.23144 193. RY*( 9) C 20 0.00001 1.71104 194. RY*( 10) C 20 0.00001 2.84439 195. RY*( 1) H 21 0.00089 0.66715 196. RY*( 1) H 22 0.00078 0.56375 197. RY*( 1) H 23 0.00077 0.56638 198. RY*( 1) H 24 0.00078 0.56499 199. RY*( 1) H 25 0.00093 0.57456 200. RY*( 1) H 26 0.00108 0.69993 201. BD*( 1) C 1 - C 2 0.01096 0.72150 202. BD*( 2) C 1 - C 2 0.09364 0.06537 203. BD*( 1) C 1 - C 15 0.02468 0.42028 204. BD*( 1) C 1 - H 26 0.01799 0.47044 205. BD*( 1) C 2 - C 3 0.02468 0.42028 206. BD*( 1) C 2 - H 14 0.01799 0.47044 207. BD*( 1) C 3 - C 4 0.01955 0.55065 208. BD*( 1) C 3 - C 8 0.01770 0.55113 209. BD*( 2) C 3 - C 8 0.36421 0.03547 222(r),216(v),211(v),202(v) 122(g),74(g),121(g) 210. BD*( 1) C 4 - C 5 0.01307 0.55007 211. BD*( 2) C 4 - C 5 0.31725 0.03057 232(r),216(v),209(v),82(g) 92(g) 212. BD*( 1) C 4 - H 13 0.01368 0.47357 213. BD*( 1) C 5 - C 6 0.01353 0.54525 214. BD*( 1) C 5 - H 12 0.01035 0.47409 215. BD*( 1) C 6 - C 7 0.01355 0.54559 216. BD*( 2) C 6 - C 7 0.33331 0.03088 227(r),211(v),209(v),112(g) 102(g) 217. BD*( 1) C 6 - H 11 0.01046 0.47539 218. BD*( 1) C 7 - C 8 0.01267 0.54690 219. BD*( 1) C 7 - H 10 0.01030 0.47487 220. BD*( 1) C 8 - H 9 0.01109 0.46972 221. BD*( 1) C 15 - C 16 0.01770 0.55113 222. BD*( 2) C 15 - C 16 0.36421 0.03547 209(r),227(v),232(v),202(v) 148(g),140(g),147(g) 223. BD*( 1) C 15 - C 20 0.01955 0.55065 224. BD*( 1) C 16 - C 17 0.01267 0.54690 225. BD*( 1) C 16 - H 25 0.01109 0.46972 226. BD*( 1) C 17 - C 18 0.01355 0.54559 227. BD*( 2) C 17 - C 18 0.33331 0.03088 216(r),232(v),222(v),158(g) 168(g) 228. BD*( 1) C 17 - H 24 0.01030 0.47487 229. BD*( 1) C 18 - C 19 0.01353 0.54525 230. BD*( 1) C 18 - H 23 0.01046 0.47539 231. BD*( 1) C 19 - C 20 0.01307 0.55007 232. BD*( 2) C 19 - C 20 0.31725 0.03057 211(r),227(v),222(v),188(g) 178(g) 233. BD*( 1) C 19 - H 22 0.01035 0.47409 234. BD*( 1) C 20 - H 21 0.01368 0.47357 ------------------------------- Total Lewis 93.34917 ( 97.2387%) Valence non-Lewis 2.51138 ( 2.6160%) Rydberg non-Lewis 0.13945 ( 0.1453%) ------------------------------- Total unit 1 96.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C14H12\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C14H12\\0,1\C\C,1,1.309\C,2,1.54,1,120.\C,3,1.4245,2,120.,1,0.,0\C,4 ,1.4245,3,120.,2,-180.,0\C,5,1.4245,4,120.,3,0.,0\C,6,1.4245,5,120.,4, 0.,0\C,3,1.4245,4,120.,5,0.,0\H,8,1.09,3,120.,4,180.,0\H,7,1.09,8,120. ,3,-180.,0\H,6,1.09,7,120.,8,-180.,0\H,5,1.09,4,120.,3,-180.,0\H,4,1.0 9,3,120.,8,-180.,0\H,2,1.09,1,120.,3,180.,0\C,1,1.54,2,120.,3,-180.,0\ C,15,1.4245,1,120.,2,-180.,0\C,16,1.4245,15,120.,1,-180.,0\C,17,1.4245 ,16,120.,15,0.,0\C,18,1.4245,17,120.,16,0.,0\C,19,1.4245,18,120.,17,0. ,0\H,20,1.09,19,120.,18,-180.,0\H,19,1.09,18,120.,17,180.,0\H,18,1.09, 17,120.,16,180.,0\H,17,1.09,16,120.,15,-180.,0\H,16,1.09,15,120.,20,-1 80.,0\H,1,1.09,2,120.,3,0.,0\\Version=ES64L-G16RevB.01\State=1-AG\HF=- 540.6880358\RMSD=2.617e-09\Dipole=0.,0.,0.\Quadrupole=4.3967338,-8.596 5012,4.1997674,0.,-0.1503863,0.\PG=C02H [SGH(C14H12)]\\@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 1 minutes 18.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 18.5 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:06:21 2019.