Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/611212/Gau-12193.inp" -scrdir="/scratch/webmo-5066/611212/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12194. 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 22-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----- C8H12 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 8 A10 9 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.5071 B2 1.34274 B3 1.34483 B4 1.34515 B5 1.34483 B6 1.34274 B7 1.5071 B8 1.11389 B9 1.11388 B10 1.1137 B11 1.10104 B12 1.10393 B13 1.10592 B14 1.10592 B15 1.10393 B16 1.10104 B17 1.11389 B18 1.11388 B19 1.1137 A1 123.69117 A2 128.24551 A3 132.48297 A4 132.48297 A5 128.24551 A6 123.69117 A7 109.89011 A8 110.07442 A9 112.80919 A10 114.85718 A11 116.32905 A12 114.19502 A13 113.18813 A14 115.04239 A15 114.85718 A16 109.89011 A17 110.07442 A18 112.80919 D1 176.9002 D2 14.1516 D3 22.23732 D4 14.1516 D5 176.9002 D6 123.98706 D7 -116.74869 D8 3.83532 D9 -59.79636 D10 -173.36436 D11 -162.34129 D12 -161.30503 D13 4.33497 D14 176.21658 D15 123.98706 D16 -116.74869 D17 3.83532 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 1.507100 3 6 0 1.117216 0.000000 2.251942 4 6 0 1.224859 0.057113 3.591239 5 6 0 0.331907 -0.114288 4.582546 6 6 0 -0.848235 -0.756491 4.640914 7 6 0 -1.357876 -1.639938 3.767559 8 6 0 -2.670396 -2.352688 3.969126 9 1 0 -3.340503 -2.166044 3.099142 10 1 0 -2.500564 -3.450417 4.052014 11 1 0 -3.206517 -2.018914 4.886455 12 1 0 -0.799402 -1.943919 2.868679 13 1 0 -1.426434 -0.634527 5.573367 14 1 0 0.654071 0.294272 5.558432 15 1 0 2.228910 0.368741 3.934509 16 1 0 2.059226 0.075599 1.681364 17 1 0 -0.996858 0.065922 1.969930 18 1 0 -0.585527 -0.868502 -0.378965 19 1 0 -0.470874 0.934251 -0.382328 20 1 0 1.024308 -0.068669 -0.431740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507100 0.000000 3 C 2.513845 1.342744 0.000000 4 C 3.794804 2.418094 1.344830 0.000000 5 C 4.595971 3.095415 2.462009 1.345151 0.000000 6 C 4.778061 3.333553 3.184724 2.462009 1.344830 7 C 4.327555 3.105302 3.333553 3.095415 2.418094 8 C 5.331052 4.327555 4.778061 4.595971 3.794804 9 H 5.045333 4.287808 5.027997 5.101678 4.460581 10 H 5.880222 4.963344 5.313565 5.137495 4.408414 11 H 6.183462 5.077185 5.450811 5.062071 4.029938 12 H 3.556288 2.504349 2.798680 2.936640 2.750409 13 H 5.787897 4.355670 4.231388 3.381796 2.084259 14 H 5.604513 4.114328 3.351712 2.062011 1.105922 15 H 4.537000 3.316070 2.050089 1.105922 2.062011 16 H 2.659532 2.067968 1.103928 2.084259 3.381796 17 H 2.208777 1.101037 2.133820 2.750409 2.936640 18 H 1.113891 2.157401 3.251969 4.460581 5.101678 19 H 1.113877 2.159742 3.214690 4.408414 5.137495 20 H 1.113697 2.193860 2.686167 4.029938 5.062071 6 7 8 9 10 6 C 0.000000 7 C 1.342744 0.000000 8 C 2.513845 1.507100 0.000000 9 H 3.251969 2.157401 1.113891 0.000000 10 H 3.214690 2.159742 1.113877 1.806399 0.000000 11 H 2.686167 2.193860 1.113697 1.798357 1.801072 12 H 2.133820 1.101037 2.208777 2.561181 2.561985 13 H 1.103928 2.067968 2.659532 3.482958 3.376020 14 H 2.050089 3.316070 4.537000 5.296969 5.122862 15 H 3.351712 4.114328 5.604513 6.175867 6.080107 16 H 4.231388 4.355670 5.787897 6.015989 6.232532 17 H 2.798680 2.504349 3.556288 3.427748 4.354405 18 H 5.027997 4.287808 5.045333 4.622849 5.474232 19 H 5.313565 4.963344 5.880222 5.474232 6.558074 20 H 5.450811 5.077185 6.183462 5.993136 6.630610 11 12 13 14 15 11 H 0.000000 12 H 3.141854 0.000000 13 H 2.357344 3.069693 0.000000 14 H 4.550442 3.789044 2.278462 0.000000 15 H 6.012567 3.956648 4.129641 2.263357 0.000000 16 H 6.510579 3.695933 5.272740 4.129641 2.278462 17 H 4.211324 2.210475 3.695933 3.956648 3.789044 18 H 5.993136 3.427748 6.015989 6.175867 5.296969 19 H 6.630610 4.354405 6.232532 6.080107 5.122862 20 H 7.070115 4.211324 6.510579 6.012567 4.550442 16 17 18 19 20 16 H 0.000000 17 H 3.069693 0.000000 18 H 3.482958 2.561181 0.000000 19 H 3.376020 2.561985 1.806399 0.000000 20 H 2.357344 3.141854 1.798357 1.801072 0.000000 Stoichiometry C8H12(3) Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304703 2.648053 -1.499707 2 6 0 0.008719 1.552627 -0.507848 3 6 0 0.545676 1.495946 0.721552 4 6 0 0.304703 0.599595 1.694719 5 6 0 -0.304703 -0.599595 1.694719 6 6 0 -0.545676 -1.495946 0.721552 7 6 0 -0.008719 -1.552627 -0.507848 8 6 0 -0.304703 -2.648053 -1.499707 9 1 0 -0.686703 -2.207062 -2.448578 10 1 0 0.624223 -3.219073 -1.727203 11 1 0 -1.068544 -3.369695 -1.130789 12 1 0 0.742335 -0.818834 -0.839131 13 1 0 -1.175882 -2.359608 0.996481 14 1 0 -0.612475 -0.951615 2.696927 15 1 0 0.612475 0.951615 2.696927 16 1 0 1.175882 2.359608 0.996481 17 1 0 -0.742335 0.818834 -0.839131 18 1 0 0.686703 2.207062 -2.448578 19 1 0 -0.624223 3.219073 -1.727203 20 1 0 1.068544 3.369695 -1.130789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6388992 1.3413352 0.9264085 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 31 alpha electrons 29 beta electrons nuclear repulsion energy 340.8338512616 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.27D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 3-B. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=81788291. 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(UB3LYP) = -311.934231717 A.U. after 16 cycles NFock= 16 Conv=0.79D-08 -V/T= 2.0082 = 0.0000 = 0.0000 = 1.0000 = 2.0177 S= 1.0059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0177, after 2.0002 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 3-B. Alpha occ. eigenvalues -- -10.18517 -10.18517 -10.18412 -10.18412 -10.17465 Alpha occ. eigenvalues -- -10.17402 -10.17332 -10.17317 -0.83920 -0.79654 Alpha occ. eigenvalues -- -0.75949 -0.70951 -0.66118 -0.60425 -0.56776 Alpha occ. eigenvalues -- -0.50394 -0.49126 -0.46531 -0.43071 -0.41522 Alpha occ. eigenvalues -- -0.41499 -0.39304 -0.38128 -0.37265 -0.35429 Alpha occ. eigenvalues -- -0.34064 -0.34061 -0.33711 -0.29003 -0.21078 Alpha occ. eigenvalues -- -0.12206 Alpha virt. eigenvalues -- 0.04061 0.08679 0.10851 0.11267 0.12403 Alpha virt. eigenvalues -- 0.13107 0.14434 0.15361 0.16586 0.17171 Alpha virt. eigenvalues -- 0.18868 0.19002 0.20580 0.22044 0.26805 Alpha virt. eigenvalues -- 0.27440 0.33952 0.36003 0.39815 0.44257 Alpha virt. eigenvalues -- 0.47338 0.47456 0.51534 0.53436 0.54641 Alpha virt. eigenvalues -- 0.56644 0.57520 0.59150 0.61914 0.62693 Alpha virt. eigenvalues -- 0.62759 0.63770 0.64345 0.66736 0.70073 Alpha virt. eigenvalues -- 0.72542 0.72632 0.74793 0.75223 0.75886 Alpha virt. eigenvalues -- 0.77938 0.84323 0.84550 0.86188 0.87032 Alpha virt. eigenvalues -- 0.87440 0.88094 0.90282 0.91229 0.93219 Alpha virt. eigenvalues -- 0.93484 0.93835 0.94305 0.98539 1.04699 Alpha virt. eigenvalues -- 1.05608 1.10088 1.11617 1.18297 1.18835 Alpha virt. eigenvalues -- 1.22885 1.26982 1.34698 1.37174 1.37381 Alpha virt. eigenvalues -- 1.43667 1.47498 1.49930 1.51793 1.62720 Alpha virt. eigenvalues -- 1.63760 1.67328 1.77611 1.80702 1.82864 Alpha virt. eigenvalues -- 1.86908 1.89479 1.90056 1.94145 1.98829 Alpha virt. eigenvalues -- 2.00471 2.00649 2.07251 2.10824 2.13961 Alpha virt. eigenvalues -- 2.18532 2.20896 2.24219 2.27826 2.29127 Alpha virt. eigenvalues -- 2.32178 2.33047 2.36670 2.45409 2.46659 Alpha virt. eigenvalues -- 2.47778 2.60658 2.65540 2.66605 2.74549 Alpha virt. eigenvalues -- 2.77138 2.90341 3.03332 3.04522 3.39459 Alpha virt. eigenvalues -- 4.13085 4.13141 4.15607 4.21820 4.30909 Alpha virt. eigenvalues -- 4.35899 4.45123 4.66006 Beta occ. eigenvalues -- -10.18572 -10.18572 -10.17520 -10.17520 -10.17385 Beta occ. eigenvalues -- -10.17385 -10.16865 -10.16788 -0.82392 -0.78297 Beta occ. eigenvalues -- -0.74425 -0.70360 -0.65315 -0.58929 -0.55831 Beta occ. eigenvalues -- -0.49634 -0.48494 -0.45920 -0.42504 -0.40405 Beta occ. eigenvalues -- -0.40400 -0.38992 -0.37685 -0.36868 -0.34413 Beta occ. eigenvalues -- -0.33521 -0.33213 -0.30844 -0.25646 Beta virt. eigenvalues -- -0.10981 -0.02066 0.07771 0.08940 0.11070 Beta virt. eigenvalues -- 0.11357 0.13333 0.14389 0.16065 0.16219 Beta virt. eigenvalues -- 0.17157 0.17312 0.19312 0.20070 0.21402 Beta virt. eigenvalues -- 0.22622 0.27565 0.28153 0.34778 0.36422 Beta virt. eigenvalues -- 0.40227 0.44726 0.47729 0.48138 0.52048 Beta virt. eigenvalues -- 0.54575 0.55552 0.57985 0.58600 0.60273 Beta virt. eigenvalues -- 0.63190 0.63657 0.64134 0.66086 0.66109 Beta virt. eigenvalues -- 0.68072 0.70911 0.72998 0.73299 0.76401 Beta virt. eigenvalues -- 0.76655 0.76840 0.79137 0.84624 0.84767 Beta virt. eigenvalues -- 0.86832 0.87493 0.87982 0.88504 0.90443 Beta virt. eigenvalues -- 0.91546 0.93547 0.94171 0.94217 0.94987 Beta virt. eigenvalues -- 0.99331 1.05663 1.06261 1.11128 1.12354 Beta virt. eigenvalues -- 1.19309 1.19607 1.23946 1.27642 1.35628 Beta virt. eigenvalues -- 1.38218 1.38803 1.44787 1.49038 1.51635 Beta virt. eigenvalues -- 1.54300 1.65153 1.65366 1.68754 1.78054 Beta virt. eigenvalues -- 1.81367 1.83354 1.88051 1.90943 1.91208 Beta virt. eigenvalues -- 1.95323 2.00611 2.01763 2.02519 2.07939 Beta virt. eigenvalues -- 2.11965 2.16133 2.19869 2.21888 2.25402 Beta virt. eigenvalues -- 2.27957 2.30989 2.33603 2.34157 2.38761 Beta virt. eigenvalues -- 2.47028 2.47389 2.50022 2.61817 2.66740 Beta virt. eigenvalues -- 2.67926 2.76686 2.78340 2.91147 3.03746 Beta virt. eigenvalues -- 3.04963 3.40093 4.14165 4.14193 4.16736 Beta virt. eigenvalues -- 4.22339 4.31482 4.37078 4.46346 4.67159 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18517 -10.18517 -10.18412 -10.18412 -10.17465 1 1 C 1S 0.69708 0.69707 -0.08407 -0.08407 0.00019 2 2S 0.03492 0.03488 -0.00442 -0.00434 -0.00014 3 2PX -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 4 2PY -0.00002 -0.00002 0.00007 0.00012 -0.00001 5 2PZ -0.00002 -0.00002 -0.00010 -0.00010 0.00002 6 3S -0.01183 -0.01156 0.00475 0.00397 0.00102 7 3PX 0.00024 0.00020 0.00003 0.00044 -0.00002 8 3PY 0.00060 0.00052 -0.00108 -0.00080 -0.00041 9 3PZ -0.00037 -0.00032 0.00135 0.00134 0.00022 10 4XX -0.00635 -0.00636 0.00068 0.00067 -0.00005 11 4YY -0.00641 -0.00641 0.00057 0.00055 -0.00001 12 4ZZ -0.00640 -0.00640 0.00061 0.00067 -0.00000 13 4XY -0.00002 -0.00002 -0.00007 -0.00010 0.00001 14 4XZ 0.00001 0.00001 0.00003 0.00006 0.00000 15 4YZ 0.00006 0.00005 0.00010 0.00011 -0.00003 16 2 C 1S 0.08384 0.08383 0.69638 0.69635 -0.00907 17 2S 0.00415 0.00414 0.03576 0.03564 -0.00056 18 2PX -0.00004 -0.00003 0.00014 0.00023 0.00001 19 2PY -0.00011 -0.00010 0.00009 0.00007 0.00003 20 2PZ 0.00011 0.00008 0.00001 0.00007 -0.00017 21 3S 0.00139 0.00142 -0.01229 -0.01211 0.00028 22 3PX 0.00008 0.00007 -0.00074 -0.00211 0.00004 23 3PY 0.00111 0.00104 -0.00103 -0.00124 -0.00036 24 3PZ -0.00157 -0.00140 0.00024 -0.00158 0.00108 25 4XX -0.00091 -0.00093 -0.00673 -0.00680 0.00007 26 4YY -0.00102 -0.00102 -0.00683 -0.00686 0.00004 27 4ZZ -0.00100 -0.00101 -0.00662 -0.00674 0.00010 28 4XY -0.00003 -0.00003 -0.00012 -0.00009 -0.00000 29 4XZ 0.00003 0.00004 0.00004 -0.00002 0.00003 30 4YZ 0.00011 0.00012 0.00004 0.00003 0.00001 31 3 C 1S 0.00274 0.00268 0.02637 0.02627 0.21774 32 2S 0.00006 0.00001 0.00105 0.00090 0.01057 33 2PX 0.00000 -0.00000 0.00013 0.00012 0.00006 34 2PY -0.00007 -0.00004 -0.00003 -0.00001 0.00017 35 2PZ 0.00006 0.00009 0.00022 0.00024 -0.00018 36 3S -0.00051 0.00026 0.00276 0.00422 -0.00052 37 3PX -0.00005 -0.00009 -0.00037 -0.00084 -0.00017 38 3PY 0.00085 0.00043 0.00074 0.00067 -0.00087 39 3PZ -0.00125 -0.00092 -0.00163 -0.00333 0.00097 40 4XX -0.00004 -0.00007 -0.00036 -0.00041 -0.00224 41 4YY -0.00007 -0.00008 -0.00037 -0.00039 -0.00219 42 4ZZ -0.00004 -0.00005 -0.00047 -0.00043 -0.00223 43 4XY 0.00003 0.00003 -0.00003 -0.00002 0.00004 44 4XZ 0.00006 0.00006 -0.00008 -0.00004 -0.00000 45 4YZ 0.00005 0.00003 0.00001 0.00002 -0.00005 46 4 C 1S 0.00006 0.00000 0.00079 0.00084 0.66689 47 2S -0.00009 -0.00010 -0.00002 0.00004 0.03377 48 2PX 0.00000 0.00001 0.00001 0.00002 0.00002 49 2PY -0.00001 0.00003 0.00001 -0.00003 0.00005 50 2PZ 0.00001 0.00003 0.00000 -0.00001 -0.00002 51 3S 0.00091 0.00091 0.00053 -0.00084 -0.00625 52 3PX 0.00035 0.00007 0.00011 0.00086 -0.00012 53 3PY 0.00098 0.00029 0.00020 0.00175 -0.00070 54 3PZ -0.00116 -0.00044 -0.00017 -0.00012 0.00030 55 4XX -0.00003 -0.00005 -0.00001 0.00001 -0.00680 56 4YY -0.00000 -0.00001 -0.00000 -0.00001 -0.00670 57 4ZZ 0.00004 0.00001 0.00005 0.00007 -0.00686 58 4XY 0.00000 0.00002 0.00002 -0.00001 -0.00000 59 4XZ 0.00001 -0.00001 0.00001 0.00001 -0.00003 60 4YZ -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 61 5 C 1S -0.00006 0.00000 0.00079 -0.00084 0.66689 62 2S 0.00009 -0.00010 -0.00002 -0.00004 0.03377 63 2PX 0.00000 -0.00001 -0.00001 0.00002 -0.00002 64 2PY -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 65 2PZ -0.00001 0.00003 0.00000 0.00001 -0.00002 66 3S -0.00091 0.00091 0.00053 0.00084 -0.00625 67 3PX 0.00035 -0.00007 -0.00011 0.00086 0.00012 68 3PY 0.00098 -0.00029 -0.00020 0.00175 0.00070 69 3PZ 0.00116 -0.00044 -0.00017 0.00012 0.00030 70 4XX 0.00003 -0.00005 -0.00001 -0.00001 -0.00680 71 4YY 0.00000 -0.00001 -0.00000 0.00001 -0.00670 72 4ZZ -0.00004 0.00001 0.00005 -0.00007 -0.00686 73 4XY -0.00000 0.00002 0.00002 0.00001 -0.00000 74 4XZ 0.00001 0.00001 -0.00001 0.00001 0.00003 75 4YZ -0.00004 0.00004 0.00004 -0.00004 0.00004 76 6 C 1S -0.00274 0.00268 0.02637 -0.02627 0.21774 77 2S -0.00006 0.00001 0.00105 -0.00090 0.01057 78 2PX 0.00000 0.00000 -0.00013 0.00012 -0.00006 79 2PY -0.00007 0.00004 0.00003 -0.00001 -0.00017 80 2PZ -0.00006 0.00009 0.00022 -0.00024 -0.00018 81 3S 0.00051 0.00026 0.00276 -0.00422 -0.00052 82 3PX -0.00005 0.00009 0.00037 -0.00084 0.00017 83 3PY 0.00085 -0.00043 -0.00074 0.00067 0.00087 84 3PZ 0.00125 -0.00092 -0.00163 0.00333 0.00097 85 4XX 0.00004 -0.00007 -0.00036 0.00041 -0.00224 86 4YY 0.00007 -0.00008 -0.00037 0.00039 -0.00219 87 4ZZ 0.00004 -0.00005 -0.00047 0.00043 -0.00223 88 4XY -0.00003 0.00003 -0.00003 0.00002 0.00004 89 4XZ 0.00006 -0.00006 0.00008 -0.00004 0.00000 90 4YZ 0.00005 -0.00003 -0.00001 0.00002 0.00005 91 7 C 1S -0.08384 0.08383 0.69638 -0.69635 -0.00907 92 2S -0.00415 0.00414 0.03576 -0.03564 -0.00056 93 2PX -0.00004 0.00003 -0.00014 0.00023 -0.00001 94 2PY -0.00011 0.00010 -0.00009 0.00007 -0.00003 95 2PZ -0.00011 0.00008 0.00001 -0.00007 -0.00017 96 3S -0.00139 0.00142 -0.01229 0.01211 0.00028 97 3PX 0.00008 -0.00007 0.00074 -0.00211 -0.00004 98 3PY 0.00111 -0.00104 0.00103 -0.00124 0.00036 99 3PZ 0.00157 -0.00140 0.00024 0.00158 0.00108 100 4XX 0.00091 -0.00093 -0.00673 0.00680 0.00007 101 4YY 0.00102 -0.00102 -0.00683 0.00686 0.00004 102 4ZZ 0.00100 -0.00101 -0.00662 0.00674 0.00010 103 4XY 0.00003 -0.00003 -0.00012 0.00009 -0.00000 104 4XZ 0.00003 -0.00004 -0.00004 -0.00002 -0.00003 105 4YZ 0.00011 -0.00012 -0.00004 0.00003 -0.00001 106 8 C 1S -0.69708 0.69707 -0.08407 0.08407 0.00019 107 2S -0.03492 0.03488 -0.00442 0.00434 -0.00014 108 2PX -0.00002 0.00002 0.00002 -0.00001 0.00002 109 2PY -0.00002 0.00002 -0.00007 0.00012 0.00001 110 2PZ 0.00002 -0.00002 -0.00010 0.00010 0.00002 111 3S 0.01183 -0.01156 0.00475 -0.00397 0.00102 112 3PX 0.00024 -0.00020 -0.00003 0.00044 0.00002 113 3PY 0.00060 -0.00052 0.00108 -0.00080 0.00041 114 3PZ 0.00037 -0.00032 0.00135 -0.00134 0.00022 115 4XX 0.00635 -0.00636 0.00068 -0.00067 -0.00005 116 4YY 0.00641 -0.00641 0.00057 -0.00055 -0.00001 117 4ZZ 0.00640 -0.00640 0.00061 -0.00067 -0.00000 118 4XY 0.00002 -0.00002 -0.00007 0.00010 0.00001 119 4XZ 0.00001 -0.00001 -0.00003 0.00006 -0.00000 120 4YZ 0.00006 -0.00005 -0.00010 0.00011 0.00003 121 9 H 1S 0.00004 -0.00004 -0.00011 0.00013 -0.00005 122 2S -0.00193 0.00189 -0.00008 -0.00003 -0.00008 123 10 H 1S 0.00003 -0.00004 -0.00013 0.00008 -0.00002 124 2S -0.00192 0.00189 0.00005 -0.00020 0.00000 125 11 H 1S 0.00002 -0.00004 -0.00011 0.00010 -0.00004 126 2S -0.00173 0.00175 -0.00053 0.00065 -0.00001 127 12 H 1S 0.00015 -0.00009 -0.00027 0.00006 -0.00010 128 2S -0.00022 0.00010 0.00223 0.00008 0.00026 129 13 H 1S 0.00005 -0.00005 -0.00009 0.00008 -0.00006 130 2S 0.00014 -0.00007 -0.00020 0.00000 0.00055 131 14 H 1S -0.00001 -0.00002 -0.00000 0.00003 -0.00018 132 2S -0.00021 0.00015 0.00009 0.00009 0.00124 133 15 H 1S 0.00001 -0.00002 -0.00000 -0.00003 -0.00018 134 2S 0.00021 0.00015 0.00009 -0.00009 0.00124 135 16 H 1S -0.00005 -0.00005 -0.00009 -0.00008 -0.00006 136 2S -0.00014 -0.00007 -0.00020 -0.00000 0.00055 137 17 H 1S -0.00015 -0.00009 -0.00027 -0.00006 -0.00010 138 2S 0.00022 0.00010 0.00223 -0.00008 0.00026 139 18 H 1S -0.00004 -0.00004 -0.00011 -0.00013 -0.00005 140 2S 0.00193 0.00189 -0.00008 0.00003 -0.00008 141 19 H 1S -0.00003 -0.00004 -0.00013 -0.00008 -0.00002 142 2S 0.00192 0.00189 0.00005 0.00020 0.00000 143 20 H 1S -0.00002 -0.00004 -0.00011 -0.00010 -0.00004 144 2S 0.00173 0.00175 -0.00053 -0.00065 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.17402 -10.17332 -10.17317 -0.83920 -0.79654 1 1 C 1S 0.00025 0.00042 0.00033 -0.02709 -0.06245 2 2S -0.00004 -0.00005 0.00002 0.05041 0.11746 3 2PX -0.00000 0.00001 0.00001 -0.00226 -0.00475 4 2PY 0.00001 0.00001 0.00002 -0.01473 -0.02616 5 2PZ 0.00000 -0.00001 0.00000 0.01647 0.02916 6 3S 0.00009 0.00026 -0.00014 0.04213 0.10054 7 3PX 0.00018 -0.00019 -0.00010 -0.00156 -0.00047 8 3PY -0.00001 -0.00022 0.00001 -0.00236 -0.00432 9 3PZ 0.00006 -0.00017 -0.00025 0.00433 0.00563 10 4XX -0.00003 -0.00002 0.00001 -0.00084 -0.00141 11 4YY -0.00001 0.00002 0.00001 0.00084 0.00116 12 4ZZ 0.00003 -0.00001 0.00001 0.00111 0.00158 13 4XY -0.00001 0.00002 0.00001 0.00055 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0.12837 -0.03238 0.11035 -0.01325 127 12 H 1S -0.02981 -0.04225 0.21220 -0.00193 0.16196 128 2S -0.07797 0.07138 -0.19446 0.34674 -0.03718 129 13 H 1S 0.10031 0.13438 0.10657 -0.04756 -0.18852 130 2S 0.00702 0.13557 0.01405 0.07437 0.05666 131 14 H 1S 0.17716 0.42027 0.17659 -0.02623 0.03687 132 2S -0.00119 -0.03154 0.07014 0.03269 0.03228 133 15 H 1S 0.17716 0.42027 -0.17659 0.02623 0.03687 134 2S -0.00119 -0.03154 -0.07014 -0.03269 0.03228 135 16 H 1S 0.10031 0.13438 -0.10657 0.04756 -0.18852 136 2S 0.00702 0.13557 -0.01405 -0.07437 0.05666 137 17 H 1S -0.02981 -0.04225 -0.21220 0.00193 0.16196 138 2S -0.07797 0.07138 0.19446 -0.34674 -0.03718 139 18 H 1S 0.24064 0.03086 0.10521 -0.14978 0.07291 140 2S 0.10667 -0.01773 0.10337 -0.06975 0.02285 141 19 H 1S -0.11636 0.21265 -0.18470 -0.08693 0.11941 142 2S -0.07092 0.03579 -0.07008 0.00091 0.04079 143 20 H 1S -0.04056 0.11062 0.06546 0.24603 -0.27994 144 2S 0.02168 0.12837 0.03238 -0.11035 -0.01325 116 117 118 119 120 V V V V V Eigenvalues -- 2.13961 2.18532 2.20896 2.24219 2.27826 1 1 C 1S -0.00559 0.00295 0.00074 0.00478 -0.00379 2 2S -0.00563 -0.01967 0.01830 0.02136 -0.10133 3 2PX -0.01387 0.05059 0.02896 -0.01914 0.04987 4 2PY -0.00659 0.02742 -0.02756 0.06355 0.03430 5 2PZ 0.06151 -0.00169 -0.01941 0.01643 -0.00312 6 3S 0.36754 -0.12506 -0.08553 -0.30528 -0.01518 7 3PX 0.06281 0.18054 0.33194 -0.13768 0.12629 8 3PY 0.08253 -0.04048 -0.05017 0.18272 -0.03885 9 3PZ 0.15087 0.02054 -0.15012 0.06240 0.22508 10 4XX 0.16345 -0.16752 -0.28744 0.33972 -0.14199 11 4YY -0.11321 0.03803 0.00795 0.09689 0.17890 12 4ZZ -0.04208 0.13679 0.28510 -0.43505 -0.03064 13 4XY -0.01022 0.38701 0.04190 0.11597 0.63578 14 4XZ 0.21638 0.06121 -0.13035 0.32583 0.13732 15 4YZ -0.00305 0.11762 0.38861 -0.24871 -0.05995 16 2 C 1S 0.02381 -0.00764 0.00779 -0.02059 0.00172 17 2S 0.39516 -0.10120 0.23300 -0.13488 -0.08565 18 2PX 0.13679 0.03082 0.08117 -0.01833 0.04186 19 2PY 0.09400 -0.01735 0.04291 -0.02897 -0.14205 20 2PZ 0.07009 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-0.10198 61 5 C 1S 0.01507 0.00218 -0.00836 0.01279 -0.00876 62 2S 0.14854 0.10642 -0.04629 0.08921 0.04677 63 2PX 0.08410 -0.02533 0.09981 0.00047 0.05970 64 2PY 0.21224 0.05369 0.05849 0.11686 0.11583 65 2PZ 0.08685 -0.06837 -0.00778 0.03982 -0.05138 66 3S -1.65149 -0.21441 0.79685 -0.65709 0.84851 67 3PX -0.16301 -0.33148 0.22260 0.04962 0.02365 68 3PY 0.01388 0.12635 0.10209 0.14477 0.05448 69 3PZ 0.52402 0.01035 -0.60507 0.25789 -0.22581 70 4XX 0.12942 -0.30275 0.01037 -0.06842 0.00957 71 4YY -0.00425 0.13294 0.20596 0.11348 0.15194 72 4ZZ -0.19443 0.21451 -0.19012 -0.02080 -0.09319 73 4XY 0.03804 -0.23129 -0.11290 -0.27817 0.13691 74 4XZ 0.21790 0.36456 -0.19820 -0.11302 0.00261 75 4YZ 0.02240 -0.06034 0.14333 -0.07604 -0.10198 76 6 C 1S -0.00963 0.00427 0.01343 0.00362 -0.01896 77 2S -0.11730 -0.07237 0.12334 0.01203 -0.08146 78 2PX 0.04551 -0.09047 -0.03620 -0.08931 0.03025 79 2PY 0.05345 -0.08601 0.04393 0.08637 0.04935 80 2PZ 0.08406 0.03148 -0.02192 0.14099 -0.01953 81 3S 0.26032 -0.26490 -1.34815 -0.23786 0.54223 82 3PX 0.39295 0.18411 -0.43311 -0.08283 0.04740 83 3PY 0.90961 0.12660 -0.22395 0.46476 -0.49670 84 3PZ 0.63342 0.31375 0.30848 0.61949 -0.85291 85 4XX -0.00642 0.17292 -0.25506 -0.15190 -0.08126 86 4YY -0.23376 -0.27357 0.12109 0.12011 -0.13767 87 4ZZ 0.21936 0.00850 0.08662 0.02051 0.22572 88 4XY -0.10322 0.13838 -0.33261 0.00248 0.16626 89 4XZ 0.13761 0.14737 -0.04263 0.13191 -0.21119 90 4YZ 0.25950 -0.03036 -0.03569 -0.03067 -0.13113 91 7 C 1S -0.02381 -0.00764 -0.00779 -0.02059 -0.00172 92 2S -0.39516 -0.10120 -0.23300 -0.13488 0.08565 93 2PX 0.13679 -0.03082 0.08117 0.01833 0.04186 94 2PY 0.09400 0.01735 0.04291 0.02897 -0.14205 95 2PZ -0.07009 0.06358 0.03140 0.10229 -0.26219 96 3S 0.89442 0.43838 0.86562 0.96008 -0.75637 97 3PX -0.51347 -0.20561 -0.27073 -0.30253 0.34444 98 3PY -0.37994 -0.16335 0.17641 -0.27069 0.23573 99 3PZ 0.32246 0.19661 0.52344 0.31524 -0.29750 100 4XX -0.07545 -0.10224 -0.10667 -0.22838 -0.08471 101 4YY 0.11790 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-0.82903 -0.54379 116 4YY -0.00975 0.72470 -0.45578 -0.77726 -0.54009 117 4ZZ 0.06432 0.77095 -0.46318 -0.79051 -0.52903 118 4XY -0.02704 -0.04238 0.01220 0.02792 0.00618 119 4XZ -0.05453 -0.02462 0.00572 0.00996 -0.01762 120 4YZ -0.06818 -0.07215 0.01886 0.04715 -0.00595 121 9 H 1S -0.01123 -0.07175 0.05070 0.05545 0.03127 122 2S 0.01233 0.24548 -0.11515 -0.23683 -0.16584 123 10 H 1S -0.00029 -0.06139 0.04549 0.06597 0.03750 124 2S 0.01444 0.26695 -0.13913 -0.24460 -0.14864 125 11 H 1S -0.03546 -0.05586 0.04233 0.05355 0.02134 126 2S -0.02469 0.13175 -0.08535 -0.18464 -0.15727 127 12 H 1S 0.10252 -0.08440 0.09465 0.07015 0.04355 128 2S -0.08041 -0.01164 -0.18302 -0.21676 -0.15858 129 13 H 1S 0.17874 -0.07051 0.07978 0.01800 -0.06898 130 2S -0.00245 0.02988 -0.08771 0.10131 0.21977 131 14 H 1S -0.21984 -0.02124 0.08117 -0.05989 -0.06466 132 2S -0.02453 0.03999 -0.19642 0.10609 0.07583 133 15 H 1S 0.21984 0.02124 0.08117 -0.05989 0.06466 134 2S 0.02453 -0.03999 -0.19642 0.10609 -0.07583 135 16 H 1S -0.17874 0.07051 0.07978 0.01800 0.06898 136 2S 0.00245 -0.02988 -0.08771 0.10131 -0.21977 137 17 H 1S -0.10252 0.08440 0.09465 0.07015 -0.04355 138 2S 0.08041 0.01164 -0.18302 -0.21676 0.15858 139 18 H 1S 0.01123 0.07175 0.05070 0.05545 -0.03127 140 2S -0.01233 -0.24548 -0.11515 -0.23683 0.16584 141 19 H 1S 0.00029 0.06139 0.04549 0.06597 -0.03750 142 2S -0.01444 -0.26695 -0.13913 -0.24460 0.14864 143 20 H 1S 0.03546 0.05586 0.04233 0.05355 -0.02134 144 2S 0.02469 -0.13175 -0.08535 -0.18464 0.15727 141 142 143 144 V V V V Eigenvalues -- 4.30909 4.35899 4.45123 4.66006 1 1 C 1S 0.20512 -0.24218 0.14245 0.03314 2 2S -1.14177 1.40146 -0.82589 -0.20987 3 2PX -0.01107 0.01596 -0.00930 -0.00119 4 2PY -0.04905 0.08241 -0.05238 -0.01550 5 2PZ 0.04953 -0.07157 0.05349 0.01604 6 3S -1.32682 1.52535 -1.13401 -0.29767 7 3PX 0.01778 0.05243 -0.00701 -0.01082 8 3PY 0.08188 -0.07415 0.10627 0.05097 9 3PZ -0.06373 0.11209 -0.14349 -0.06749 10 4XX 0.76641 -0.91695 0.52705 0.12651 11 4YY 0.82447 -1.02263 0.62587 0.15624 12 4ZZ 0.80779 -0.97279 0.59781 0.14936 13 4XY 0.01701 -0.05144 0.05132 0.02467 14 4XZ -0.02610 0.03805 -0.02153 -0.00062 15 4YZ -0.06688 0.11551 -0.10012 -0.03449 16 2 C 1S -0.11618 0.21497 -0.23248 -0.09580 17 2S 0.74334 -1.31918 1.30313 0.50997 18 2PX 0.03714 0.05754 -0.11477 -0.11180 19 2PY -0.03686 0.05498 -0.05830 -0.02419 20 2PZ 0.13723 0.00381 -0.14749 -0.17605 21 3S 0.33507 -1.33070 1.75651 0.99683 22 3PX -0.07565 -0.17738 0.08759 0.08299 23 3PY 0.11489 -0.11948 0.11029 -0.01464 24 3PZ -0.37128 -0.06715 0.01624 0.13942 25 4XX -0.41008 0.80981 -0.90038 -0.40413 26 4YY -0.51503 0.90986 -0.90985 -0.35395 27 4ZZ -0.43387 0.97847 -1.14302 -0.57466 28 4XY 0.00979 0.00817 -0.02411 -0.03818 29 4XZ 0.09656 -0.01965 -0.11551 -0.15253 30 4YZ 0.11414 -0.14706 0.08064 -0.00956 31 3 C 1S -0.22763 -0.01420 0.19109 0.19718 32 2S 1.25321 0.06792 -1.06234 -1.00370 33 2PX 0.03978 0.04902 -0.13124 -0.11550 34 2PY 0.10138 -0.04675 -0.08557 -0.19981 35 2PZ -0.08680 0.18271 -0.10415 0.08804 36 3S 1.37041 0.40540 -1.44742 -1.80244 37 3PX -0.19554 -0.06291 0.14261 0.20866 38 3PY -0.17788 0.00715 0.05977 0.31620 39 3PZ -0.11521 -0.18870 0.09434 0.04843 40 4XX -0.81918 -0.09822 0.72083 0.67350 41 4YY -0.88692 -0.02370 0.74882 0.79084 42 4ZZ -0.98054 -0.05752 1.03898 1.20534 43 4XY 0.02220 -0.02001 0.01938 0.01030 44 4XZ 0.04792 -0.09343 0.11252 0.06515 45 4YZ 0.14189 -0.09215 -0.10918 -0.27562 46 4 C 1S 0.13130 -0.11336 -0.09985 -0.26429 47 2S -0.72722 0.63171 0.56852 1.35393 48 2PX 0.04653 0.05964 -0.04793 0.10963 49 2PY 0.15552 0.07913 -0.14181 0.12497 50 2PZ -0.15200 0.03895 0.12850 0.18928 51 3S -0.71649 0.57011 0.63328 2.38169 52 3PX 0.06724 -0.04226 -0.01500 -0.19317 53 3PY -0.09190 -0.06836 0.12056 -0.23578 54 3PZ 0.19483 0.01143 -0.14691 -0.46987 55 4XX 0.47816 -0.44212 -0.37353 -1.01419 56 4YY 0.57652 -0.59900 -0.44560 -1.50869 57 4ZZ 0.54817 -0.41593 -0.44327 -1.04043 58 4XY 0.01592 -0.10358 -0.03814 -0.34624 59 4XZ -0.03749 0.05146 0.02067 0.14531 60 4YZ -0.11448 0.08693 0.10548 0.32400 61 5 C 1S 0.13130 0.11336 -0.09985 0.26429 62 2S -0.72722 -0.63171 0.56852 -1.35393 63 2PX -0.04653 0.05964 0.04793 0.10963 64 2PY -0.15552 0.07913 0.14181 0.12497 65 2PZ -0.15200 -0.03895 0.12850 -0.18928 66 3S -0.71649 -0.57011 0.63328 -2.38169 67 3PX -0.06724 -0.04226 0.01500 -0.19317 68 3PY 0.09190 -0.06836 -0.12056 -0.23578 69 3PZ 0.19483 -0.01143 -0.14691 0.46987 70 4XX 0.47816 0.44212 -0.37353 1.01419 71 4YY 0.57652 0.59900 -0.44560 1.50869 72 4ZZ 0.54817 0.41593 -0.44327 1.04043 73 4XY 0.01592 0.10358 -0.03814 0.34624 74 4XZ 0.03749 0.05146 -0.02067 0.14531 75 4YZ 0.11448 0.08693 -0.10548 0.32400 76 6 C 1S -0.22763 0.01420 0.19109 -0.19718 77 2S 1.25321 -0.06792 -1.06234 1.00370 78 2PX -0.03978 0.04902 0.13124 -0.11550 79 2PY -0.10138 -0.04675 0.08557 -0.19981 80 2PZ -0.08680 -0.18271 -0.10415 -0.08804 81 3S 1.37041 -0.40540 -1.44742 1.80244 82 3PX 0.19554 -0.06291 -0.14261 0.20866 83 3PY 0.17788 0.00715 -0.05977 0.31620 84 3PZ -0.11521 0.18870 0.09434 -0.04843 85 4XX -0.81918 0.09822 0.72083 -0.67350 86 4YY -0.88692 0.02370 0.74882 -0.79084 87 4ZZ -0.98054 0.05752 1.03898 -1.20534 88 4XY 0.02220 0.02001 0.01938 -0.01030 89 4XZ -0.04792 -0.09343 -0.11252 0.06515 90 4YZ -0.14189 -0.09215 0.10918 -0.27562 91 7 C 1S -0.11618 -0.21497 -0.23248 0.09580 92 2S 0.74334 1.31918 1.30313 -0.50997 93 2PX -0.03714 0.05754 0.11477 -0.11180 94 2PY 0.03686 0.05498 0.05830 -0.02419 95 2PZ 0.13723 -0.00381 -0.14749 0.17605 96 3S 0.33507 1.33070 1.75651 -0.99683 97 3PX 0.07565 -0.17738 -0.08759 0.08299 98 3PY -0.11489 -0.11948 -0.11029 -0.01464 99 3PZ -0.37128 0.06715 0.01624 -0.13942 100 4XX -0.41008 -0.80981 -0.90038 0.40413 101 4YY -0.51503 -0.90986 -0.90985 0.35395 102 4ZZ -0.43387 -0.97847 -1.14302 0.57466 103 4XY 0.00979 -0.00817 -0.02411 0.03818 104 4XZ -0.09656 -0.01965 0.11551 -0.15253 105 4YZ -0.11414 -0.14706 -0.08064 -0.00956 106 8 C 1S 0.20512 0.24218 0.14245 -0.03314 107 2S -1.14177 -1.40146 -0.82589 0.20987 108 2PX 0.01107 0.01596 0.00930 -0.00119 109 2PY 0.04905 0.08241 0.05238 -0.01550 110 2PZ 0.04953 0.07157 0.05349 -0.01604 111 3S -1.32682 -1.52535 -1.13401 0.29767 112 3PX -0.01778 0.05243 0.00701 -0.01082 113 3PY -0.08188 -0.07415 -0.10627 0.05097 114 3PZ -0.06373 -0.11209 -0.14349 0.06749 115 4XX 0.76641 0.91695 0.52705 -0.12651 116 4YY 0.82447 1.02263 0.62587 -0.15624 117 4ZZ 0.80779 0.97279 0.59781 -0.14936 118 4XY 0.01701 0.05144 0.05132 -0.02467 119 4XZ 0.02610 0.03805 0.02153 -0.00062 120 4YZ 0.06688 0.11551 0.10012 -0.03449 121 9 H 1S -0.02687 -0.01857 -0.00245 -0.00977 122 2S 0.21132 0.22722 0.12922 -0.01067 123 10 H 1S -0.02569 -0.02785 0.00348 -0.00433 124 2S 0.20470 0.20351 0.11117 -0.01114 125 11 H 1S -0.02308 -0.03013 -0.00842 0.00233 126 2S 0.22690 0.28905 0.17333 -0.03257 127 12 H 1S 0.03320 0.01331 0.06992 -0.02893 128 2S -0.22145 -0.03436 -0.32626 0.10609 129 13 H 1S 0.04914 -0.01921 -0.04134 0.02775 130 2S -0.12173 -0.00318 0.16373 -0.12414 131 14 H 1S -0.03916 -0.01093 0.02674 -0.03577 132 2S 0.06035 0.08283 -0.06045 0.11640 133 15 H 1S -0.03916 0.01093 0.02674 0.03577 134 2S 0.06035 -0.08283 -0.06045 -0.11640 135 16 H 1S 0.04914 0.01921 -0.04134 -0.02775 136 2S -0.12173 0.00318 0.16373 0.12414 137 17 H 1S 0.03320 -0.01331 0.06992 0.02893 138 2S -0.22145 0.03436 -0.32626 -0.10609 139 18 H 1S -0.02687 0.01857 -0.00245 0.00977 140 2S 0.21132 -0.22722 0.12922 0.01067 141 19 H 1S -0.02569 0.02785 0.00348 0.00433 142 2S 0.20470 -0.20351 0.11117 0.01114 143 20 H 1S -0.02308 0.03013 -0.00842 -0.00233 144 2S 0.22690 -0.28905 0.17333 0.03257 Beta Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18572 -10.18572 -10.17520 -10.17520 -10.17385 1 1 C 1S 0.70207 0.70206 -0.00800 -0.00802 0.00248 2 2S 0.03524 0.03521 -0.00060 -0.00050 0.00005 3 2PX -0.00003 -0.00002 -0.00001 0.00000 -0.00000 4 2PY -0.00005 -0.00004 0.00010 0.00016 -0.00002 5 2PZ 0.00000 0.00001 -0.00013 -0.00013 0.00004 6 3S -0.01217 -0.01199 0.00339 0.00240 -0.00030 7 3PX 0.00019 0.00020 -0.00001 0.00045 -0.00019 8 3PY 0.00068 0.00063 -0.00104 -0.00065 -0.00008 9 3PZ -0.00051 -0.00046 0.00117 0.00113 -0.00041 10 4XX -0.00641 -0.00643 -0.00002 -0.00003 -0.00003 11 4YY -0.00645 -0.00645 -0.00015 -0.00018 0.00006 12 4ZZ -0.00645 -0.00645 -0.00012 -0.00005 0.00002 13 4XY -0.00001 -0.00001 -0.00008 -0.00011 0.00005 14 4XZ 0.00000 0.00001 0.00003 0.00007 -0.00001 15 4YZ 0.00003 0.00003 0.00015 0.00016 -0.00007 16 2 C 1S 0.00823 0.00820 0.66733 0.66725 -0.21825 17 2S 0.00026 0.00024 0.03256 0.03242 -0.01098 18 2PX -0.00006 -0.00004 0.00011 0.00021 -0.00018 19 2PY -0.00012 -0.00012 0.00007 0.00005 -0.00006 20 2PZ 0.00010 0.00008 -0.00004 0.00003 -0.00034 21 3S 0.00269 0.00274 -0.01012 -0.00983 0.00722 22 3PX 0.00031 0.00014 -0.00038 -0.00186 0.00085 23 3PY 0.00123 0.00114 -0.00088 -0.00110 -0.00014 24 3PZ -0.00139 -0.00141 0.00088 -0.00122 0.00239 25 4XX -0.00017 -0.00019 -0.00610 -0.00618 0.00186 26 4YY -0.00027 -0.00028 -0.00609 -0.00612 0.00186 27 4ZZ -0.00027 -0.00028 -0.00575 -0.00590 0.00169 28 4XY -0.00001 -0.00001 0.00015 0.00018 -0.00011 29 4XZ 0.00004 0.00004 0.00024 0.00017 -0.00018 30 4YZ 0.00011 0.00012 -0.00014 -0.00016 0.00003 31 3 C 1S 0.00016 0.00009 0.21753 0.21767 0.66532 32 2S -0.00003 -0.00009 0.01070 0.01056 0.03371 33 2PX -0.00001 -0.00002 0.00012 0.00011 -0.00018 34 2PY -0.00007 -0.00004 -0.00006 -0.00005 -0.00010 35 2PZ 0.00004 0.00006 0.00027 0.00027 -0.00017 36 3S -0.00097 -0.00004 -0.00090 0.00052 -0.01258 37 3PX 0.00004 -0.00005 0.00009 -0.00042 0.00149 38 3PY 0.00077 0.00035 0.00101 0.00110 0.00080 39 3PZ -0.00088 -0.00074 -0.00120 -0.00307 0.00136 40 4XX 0.00001 -0.00004 -0.00223 -0.00227 -0.00647 41 4YY -0.00003 -0.00004 -0.00220 -0.00223 -0.00633 42 4ZZ 0.00000 0.00000 -0.00229 -0.00224 -0.00602 43 4XY 0.00003 0.00003 -0.00003 -0.00002 0.00005 44 4XZ 0.00007 0.00006 -0.00008 -0.00003 0.00012 45 4YZ 0.00005 0.00003 -0.00003 -0.00002 -0.00019 46 4 C 1S -0.00002 -0.00005 0.01322 0.01203 0.05073 47 2S -0.00009 -0.00009 0.00045 0.00047 0.00210 48 2PX 0.00000 0.00001 0.00001 -0.00000 -0.00001 49 2PY -0.00001 0.00003 -0.00002 -0.00008 -0.00015 50 2PZ 0.00001 0.00003 0.00006 0.00004 0.00023 51 3S 0.00100 0.00085 0.00133 0.00062 0.00263 52 3PX 0.00026 0.00006 -0.00001 0.00076 -0.00034 53 3PY 0.00079 0.00027 0.00037 0.00184 0.00065 54 3PZ -0.00114 -0.00042 -0.00061 -0.00083 -0.00135 55 4XX -0.00003 -0.00005 -0.00017 -0.00014 -0.00065 56 4YY -0.00000 -0.00001 -0.00017 -0.00018 -0.00068 57 4ZZ 0.00003 0.00000 -0.00011 -0.00007 -0.00066 58 4XY 0.00001 0.00002 0.00001 -0.00004 -0.00004 59 4XZ 0.00001 -0.00001 0.00002 0.00002 0.00003 60 4YZ -0.00004 -0.00003 -0.00002 -0.00003 0.00009 61 5 C 1S 0.00002 -0.00005 0.01322 -0.01203 0.05073 62 2S 0.00009 -0.00009 0.00045 -0.00047 0.00210 63 2PX 0.00000 -0.00001 -0.00001 -0.00000 0.00001 64 2PY -0.00001 -0.00003 0.00002 -0.00008 0.00015 65 2PZ -0.00001 0.00003 0.00006 -0.00004 0.00023 66 3S -0.00100 0.00085 0.00133 -0.00062 0.00263 67 3PX 0.00026 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H 1S 0.00014 -0.00006 -0.00037 0.00013 -0.00004 128 2S -0.00022 -0.00015 0.00232 0.00021 -0.00030 129 13 H 1S 0.00004 -0.00004 -0.00014 0.00014 -0.00017 130 2S 0.00014 -0.00005 0.00008 -0.00026 0.00107 131 14 H 1S -0.00002 -0.00001 -0.00000 0.00003 -0.00001 132 2S -0.00021 0.00014 0.00020 -0.00002 0.00031 133 15 H 1S 0.00002 -0.00001 -0.00000 -0.00003 -0.00001 134 2S 0.00021 0.00014 0.00020 0.00002 0.00031 135 16 H 1S -0.00004 -0.00004 -0.00014 -0.00014 -0.00017 136 2S -0.00014 -0.00005 0.00008 0.00026 0.00107 137 17 H 1S -0.00014 -0.00006 -0.00037 -0.00013 -0.00004 138 2S 0.00022 -0.00015 0.00232 -0.00021 -0.00030 139 18 H 1S -0.00002 -0.00003 -0.00012 -0.00012 -0.00000 140 2S 0.00191 0.00188 0.00010 0.00022 -0.00012 141 19 H 1S -0.00002 -0.00003 -0.00013 -0.00008 0.00002 142 2S 0.00188 0.00188 0.00023 0.00040 -0.00012 143 20 H 1S -0.00001 -0.00002 -0.00010 -0.00009 0.00003 144 2S 0.00179 0.00179 -0.00029 -0.00043 0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -10.17385 -10.16865 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16 H 1S -0.00003 0.00003 -0.00000 -0.00000 -0.00005 136 2S -0.00024 0.00027 0.00010 0.00015 -0.00011 137 17 H 1S -0.00036 0.00031 -0.00003 0.00019 -0.00003 138 2S 0.00034 -0.00030 -0.00063 -0.00050 0.00022 139 18 H 1S -0.00013 0.00013 0.00020 0.00018 -0.00007 140 2S -0.00008 0.00008 0.00037 0.00023 -0.00015 141 19 H 1S 0.00019 -0.00017 -0.00021 -0.00021 0.00010 142 2S 0.00026 -0.00023 -0.00036 -0.00033 0.00015 143 20 H 1S -0.00011 0.00008 0.00003 0.00008 -0.00002 144 2S -0.00026 0.00023 0.00009 0.00022 -0.00006 121 122 123 124 125 121 9 H 1S 0.10994 122 2S 0.09020 0.08461 123 10 H 1S -0.01411 -0.02792 0.11004 124 2S -0.02837 -0.03620 0.09037 0.08581 125 11 H 1S -0.01133 -0.02097 -0.01164 -0.02110 0.10503 126 2S -0.02058 -0.02131 -0.02022 -0.02035 0.08154 127 12 H 1S -0.00573 -0.00370 -0.00577 -0.00363 0.01376 128 2S -0.00105 0.00233 -0.00307 -0.00191 0.01797 129 13 H 1S 0.00163 0.00374 0.00247 0.00599 -0.00151 130 2S -0.00136 -0.00076 0.00281 0.00621 0.00706 131 14 H 1S 0.00046 0.00101 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0.34557 0.01552 18 2PX 0.65392 0.41551 0.23841 0.17710 19 2PY 0.66392 0.39223 0.27169 0.12054 20 2PZ 0.73345 0.39979 0.33366 0.06613 21 3S 0.53062 0.28933 0.24129 0.04804 22 3PX 0.32029 0.21830 0.10199 0.11631 23 3PY 0.27017 0.17674 0.09344 0.08330 24 3PZ 0.23018 0.13564 0.09453 0.04111 25 4XX -0.00944 -0.00363 -0.00582 0.00219 26 4YY -0.00505 -0.00267 -0.00238 -0.00029 27 4ZZ -0.00010 -0.00133 0.00123 -0.00256 28 4XY 0.00725 0.00324 0.00401 -0.00077 29 4XZ 0.00749 0.00358 0.00391 -0.00033 30 4YZ 0.00925 0.00452 0.00473 -0.00020 31 3 C 1S 1.99189 0.99593 0.99595 -0.00002 32 2S 0.71208 0.35363 0.35845 -0.00481 33 2PX 0.63790 0.32155 0.31635 0.00520 34 2PY 0.70935 0.34987 0.35948 -0.00962 35 2PZ 0.76268 0.37781 0.38487 -0.00707 36 3S 0.46445 0.22600 0.23845 -0.01244 37 3PX 0.33677 0.16530 0.17146 -0.00616 38 3PY 0.30571 0.14587 0.15984 -0.01397 39 3PZ 0.17791 0.08139 0.09652 -0.01512 40 4XX -0.01476 -0.00707 -0.00769 0.00062 41 4YY -0.00080 -0.00044 -0.00036 -0.00009 42 4ZZ -0.00043 0.00006 -0.00049 0.00055 43 4XY 0.00770 0.00476 0.00294 0.00183 44 4XZ 0.00926 0.00677 0.00248 0.00429 45 4YZ 0.01028 0.00604 0.00424 0.00180 46 4 C 1S 1.99184 0.99587 0.99597 -0.00010 47 2S 0.71052 0.35890 0.35161 0.00729 48 2PX 0.62346 0.40569 0.21777 0.18793 49 2PY 0.75192 0.39565 0.35627 0.03937 50 2PZ 0.74365 0.37875 0.36489 0.01386 51 3S 0.46673 0.24745 0.21928 0.02818 52 3PX 0.36703 0.23753 0.12951 0.10802 53 3PY 0.21235 0.12283 0.08952 0.03331 54 3PZ 0.24845 0.12894 0.11951 0.00944 55 4XX -0.01882 -0.00706 -0.01176 0.00470 56 4YY -0.00034 -0.00013 -0.00021 0.00008 57 4ZZ 0.00746 0.00216 0.00530 -0.00313 58 4XY 0.00722 0.00406 0.00316 0.00090 59 4XZ 0.00527 0.00256 0.00272 -0.00016 60 4YZ 0.01106 0.00574 0.00533 0.00041 61 5 C 1S 1.99184 0.99587 0.99597 -0.00010 62 2S 0.71052 0.35890 0.35161 0.00729 63 2PX 0.62346 0.40569 0.21777 0.18793 64 2PY 0.75192 0.39565 0.35627 0.03937 65 2PZ 0.74365 0.37875 0.36489 0.01386 66 3S 0.46673 0.24745 0.21928 0.02818 67 3PX 0.36703 0.23753 0.12951 0.10802 68 3PY 0.21235 0.12283 0.08952 0.03331 69 3PZ 0.24845 0.12894 0.11951 0.00944 70 4XX -0.01882 -0.00706 -0.01176 0.00470 71 4YY -0.00034 -0.00013 -0.00021 0.00008 72 4ZZ 0.00746 0.00216 0.00530 -0.00313 73 4XY 0.00722 0.00406 0.00316 0.00090 74 4XZ 0.00527 0.00256 0.00272 -0.00016 75 4YZ 0.01106 0.00574 0.00533 0.00041 76 6 C 1S 1.99189 0.99593 0.99595 -0.00002 77 2S 0.71208 0.35363 0.35845 -0.00481 78 2PX 0.63790 0.32155 0.31635 0.00520 79 2PY 0.70935 0.34987 0.35948 -0.00962 80 2PZ 0.76268 0.37781 0.38487 -0.00707 81 3S 0.46445 0.22600 0.23845 -0.01244 82 3PX 0.33677 0.16530 0.17146 -0.00616 83 3PY 0.30571 0.14587 0.15984 -0.01397 84 3PZ 0.17791 0.08139 0.09652 -0.01512 85 4XX -0.01476 -0.00707 -0.00769 0.00062 86 4YY -0.00080 -0.00044 -0.00036 -0.00009 87 4ZZ -0.00043 0.00006 -0.00049 0.00055 88 4XY 0.00770 0.00476 0.00294 0.00183 89 4XZ 0.00926 0.00677 0.00248 0.00429 90 4YZ 0.01028 0.00604 0.00424 0.00180 91 7 C 1S 1.99189 0.99589 0.99600 -0.00011 92 2S 0.70667 0.36110 0.34557 0.01552 93 2PX 0.65392 0.41551 0.23841 0.17710 94 2PY 0.66392 0.39223 0.27169 0.12054 95 2PZ 0.73345 0.39979 0.33366 0.06613 96 3S 0.53062 0.28933 0.24129 0.04804 97 3PX 0.32029 0.21830 0.10199 0.11631 98 3PY 0.27017 0.17674 0.09344 0.08330 99 3PZ 0.23018 0.13564 0.09453 0.04111 100 4XX -0.00944 -0.00363 -0.00582 0.00219 101 4YY -0.00505 -0.00267 -0.00238 -0.00029 102 4ZZ -0.00010 -0.00133 0.00123 -0.00256 103 4XY 0.00725 0.00324 0.00401 -0.00077 104 4XZ 0.00749 0.00358 0.00391 -0.00033 105 4YZ 0.00925 0.00452 0.00473 -0.00020 106 8 C 1S 1.99187 0.99593 0.99594 -0.00002 107 2S 0.67568 0.33638 0.33930 -0.00293 108 2PX 0.70477 0.35108 0.35370 -0.00262 109 2PY 0.69670 0.34502 0.35168 -0.00666 110 2PZ 0.70813 0.35001 0.35812 -0.00810 111 3S 0.65608 0.32287 0.33321 -0.01035 112 3PX 0.35859 0.17576 0.18283 -0.00707 113 3PY 0.32008 0.15506 0.16502 -0.00997 114 3PZ 0.34915 0.16953 0.17962 -0.01009 115 4XX 0.00321 0.00165 0.00155 0.00010 116 4YY -0.00131 -0.00035 -0.00097 0.00062 117 4ZZ 0.00119 0.00099 0.00020 0.00079 118 4XY 0.01093 0.00590 0.00503 0.00087 119 4XZ 0.00540 0.00349 0.00191 0.00158 120 4YZ 0.00841 0.00432 0.00410 0.00022 121 9 H 1S 0.51847 0.26773 0.25074 0.01699 122 2S 0.32842 0.16983 0.15859 0.01125 123 10 H 1S 0.51814 0.26781 0.25033 0.01748 124 2S 0.32583 0.16934 0.15649 0.01285 125 11 H 1S 0.52046 0.26049 0.25998 0.00051 126 2S 0.33084 0.16580 0.16504 0.00075 127 12 H 1S 0.52474 0.25639 0.26835 -0.01196 128 2S 0.32926 0.15399 0.17527 -0.02128 129 13 H 1S 0.53138 0.26658 0.26480 0.00178 130 2S 0.35272 0.17724 0.17548 0.00176 131 14 H 1S 0.53163 0.26309 0.26854 -0.00545 132 2S 0.35092 0.16941 0.18151 -0.01210 133 15 H 1S 0.53163 0.26309 0.26854 -0.00545 134 2S 0.35092 0.16941 0.18151 -0.01210 135 16 H 1S 0.53138 0.26658 0.26480 0.00178 136 2S 0.35272 0.17724 0.17548 0.00176 137 17 H 1S 0.52474 0.25639 0.26835 -0.01196 138 2S 0.32926 0.15399 0.17527 -0.02128 139 18 H 1S 0.51847 0.26773 0.25074 0.01699 140 2S 0.32842 0.16983 0.15859 0.01125 141 19 H 1S 0.51814 0.26781 0.25033 0.01748 142 2S 0.32583 0.16934 0.15649 0.01285 143 20 H 1S 0.52046 0.26049 0.25998 0.00051 144 2S 0.33084 0.16580 0.16504 0.00075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.112802 0.351059 -0.016346 0.007107 0.000294 0.000053 2 C 0.351059 5.089524 0.537951 -0.057931 -0.012787 0.001233 3 C -0.016346 0.537951 4.801408 0.584174 -0.052744 -0.019446 4 C 0.007107 -0.057931 0.584174 4.946460 0.448131 -0.052744 5 C 0.000294 -0.012787 -0.052744 0.448131 4.946460 0.584174 6 C 0.000053 0.001233 -0.019446 -0.052744 0.584174 4.801408 7 C 0.000139 -0.002869 0.001233 -0.012787 -0.057931 0.537951 8 C -0.000017 0.000139 0.000053 0.000294 0.007107 -0.016346 9 H -0.000006 -0.000025 0.000020 -0.000008 -0.000193 -0.000544 10 H 0.000001 0.000030 -0.000006 -0.000011 -0.000171 -0.000392 11 H 0.000000 -0.000004 -0.000003 0.000010 0.000313 -0.004221 12 H 0.000290 0.005683 0.001224 0.004419 -0.012196 -0.040418 13 H -0.000000 -0.000127 0.000028 0.007589 -0.032072 0.354472 14 H 0.000003 0.000074 0.007344 -0.047851 0.345279 -0.043792 15 H -0.000261 0.008557 -0.043792 0.345279 -0.047851 0.007344 16 H -0.012499 -0.067301 0.354472 -0.032072 0.007589 0.000028 17 H -0.052767 0.363034 -0.040418 -0.012196 0.004419 0.001224 18 H 0.364635 -0.034166 -0.000544 -0.000193 -0.000008 0.000020 19 H 0.363320 -0.034158 -0.000392 -0.000171 -0.000011 -0.000006 20 H 0.371062 -0.037406 -0.004221 0.000313 0.000010 -0.000003 7 8 9 10 11 12 1 C 0.000139 -0.000017 -0.000006 0.000001 0.000000 0.000290 2 C -0.002869 0.000139 -0.000025 0.000030 -0.000004 0.005683 3 C 0.001233 0.000053 0.000020 -0.000006 -0.000003 0.001224 4 C -0.012787 0.000294 -0.000008 -0.000011 0.000010 0.004419 5 C -0.057931 0.007107 -0.000193 -0.000171 0.000313 -0.012196 6 C 0.537951 -0.016346 -0.000544 -0.000392 -0.004221 -0.040418 7 C 5.089524 0.351059 -0.034166 -0.034158 -0.037406 0.363034 8 C 0.351059 5.112802 0.364635 0.363320 0.371062 -0.052767 9 H -0.034166 0.364635 0.579142 -0.033615 -0.028371 -0.000174 10 H -0.034158 0.363320 -0.033615 0.577438 -0.028190 -0.000599 11 H -0.037406 0.371062 -0.028371 -0.028190 0.566260 0.004051 12 H 0.363034 -0.052767 -0.000174 -0.000599 0.004051 0.580074 13 H -0.067301 -0.012499 0.000151 0.000291 0.007846 0.006441 14 H 0.008557 -0.000261 0.000003 0.000006 -0.000010 -0.000018 15 H 0.000074 0.000003 -0.000000 -0.000000 0.000000 -0.000038 16 H -0.000127 -0.000000 0.000000 -0.000000 0.000000 0.000036 17 H 0.005683 0.000290 0.000035 0.000029 -0.000034 -0.005070 18 H -0.000025 -0.000006 0.000010 -0.000001 0.000000 0.000035 19 H 0.000030 0.000001 -0.000001 0.000000 -0.000000 0.000029 20 H -0.000004 0.000000 0.000000 -0.000000 -0.000000 -0.000034 13 14 15 16 17 18 1 C -0.000000 0.000003 -0.000261 -0.012499 -0.052767 0.364635 2 C -0.000127 0.000074 0.008557 -0.067301 0.363034 -0.034166 3 C 0.000028 0.007344 -0.043792 0.354472 -0.040418 -0.000544 4 C 0.007589 -0.047851 0.345279 -0.032072 -0.012196 -0.000193 5 C -0.032072 0.345279 -0.047851 0.007589 0.004419 -0.000008 6 C 0.354472 -0.043792 0.007344 0.000028 0.001224 0.000020 7 C -0.067301 0.008557 0.000074 -0.000127 0.005683 -0.000025 8 C -0.012499 -0.000261 0.000003 -0.000000 0.000290 -0.000006 9 H 0.000151 0.000003 -0.000000 0.000000 0.000035 0.000010 10 H 0.000291 0.000006 -0.000000 -0.000000 0.000029 -0.000001 11 H 0.007846 -0.000010 0.000000 0.000000 -0.000034 0.000000 12 H 0.006441 -0.000018 -0.000038 0.000036 -0.005070 0.000035 13 H 0.631699 -0.012210 -0.000249 0.000005 0.000036 0.000000 14 H -0.012210 0.637587 -0.011874 -0.000249 -0.000038 -0.000000 15 H -0.000249 -0.011874 0.637587 -0.012210 -0.000018 0.000003 16 H 0.000005 -0.000249 -0.012210 0.631699 0.006441 0.000151 17 H 0.000036 -0.000038 -0.000018 0.006441 0.580074 -0.000174 18 H 0.000000 -0.000000 0.000003 0.000151 -0.000174 0.579142 19 H -0.000000 -0.000000 0.000006 0.000291 -0.000599 -0.033615 20 H 0.000000 0.000000 -0.000010 0.007846 0.004051 -0.028371 19 20 1 C 0.363320 0.371062 2 C -0.034158 -0.037406 3 C -0.000392 -0.004221 4 C -0.000171 0.000313 5 C -0.000011 0.000010 6 C -0.000006 -0.000003 7 C 0.000030 -0.000004 8 C 0.000001 0.000000 9 H -0.000001 0.000000 10 H 0.000000 -0.000000 11 H -0.000000 -0.000000 12 H 0.000029 -0.000034 13 H -0.000000 0.000000 14 H -0.000000 0.000000 15 H 0.000006 -0.000010 16 H 0.000291 0.007846 17 H -0.000599 0.004051 18 H -0.033615 -0.028371 19 H 0.577438 -0.028190 20 H -0.028190 0.566260 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.054094 -0.013456 -0.003981 -0.000144 -0.000084 -0.000020 2 C -0.013456 0.781005 -0.025884 -0.038712 0.004722 0.000312 3 C -0.003981 -0.025884 -0.027685 0.018469 -0.019638 0.001718 4 C -0.000144 -0.038712 0.018469 0.510465 -0.045939 -0.019638 5 C -0.000084 0.004722 -0.019638 -0.045939 0.510465 0.018469 6 C -0.000020 0.000312 0.001718 -0.019638 0.018469 -0.027685 7 C 0.000097 -0.004810 0.000312 0.004722 -0.038712 -0.025884 8 C 0.000001 0.000097 -0.000020 -0.000084 -0.000144 -0.003981 9 H -0.000001 0.000032 0.000016 -0.000004 -0.000008 -0.000392 10 H 0.000000 0.000007 -0.000014 0.000002 0.000208 0.001030 11 H 0.000000 -0.000006 0.000000 0.000003 0.000034 0.000708 12 H -0.000117 0.002182 -0.000416 -0.000661 0.000618 0.000926 13 H 0.000000 -0.000028 0.000002 0.000367 -0.000588 0.002983 14 H -0.000000 0.000063 -0.000071 -0.002345 0.003315 -0.003071 15 H -0.000007 0.000130 -0.003071 0.003315 -0.002345 -0.000071 16 H 0.000569 -0.003836 0.002983 -0.000588 0.000367 0.000002 17 H 0.001613 -0.001828 0.000926 0.000618 -0.000661 -0.000416 18 H 0.008610 -0.015764 -0.000392 -0.000008 -0.000004 0.000016 19 H 0.005228 -0.016903 0.001030 0.000208 0.000002 -0.000014 20 H 0.002184 -0.001353 0.000708 0.000034 0.000003 0.000000 7 8 9 10 11 12 1 C 0.000097 0.000001 -0.000001 0.000000 0.000000 -0.000117 2 C -0.004810 0.000097 0.000032 0.000007 -0.000006 0.002182 3 C 0.000312 -0.000020 0.000016 -0.000014 0.000000 -0.000416 4 C 0.004722 -0.000084 -0.000004 0.000002 0.000003 -0.000661 5 C -0.038712 -0.000144 -0.000008 0.000208 0.000034 0.000618 6 C -0.025884 -0.003981 -0.000392 0.001030 0.000708 0.000926 7 C 0.781005 -0.013456 -0.015764 -0.016903 -0.001353 -0.001828 8 C -0.013456 -0.054094 0.008610 0.005228 0.002184 0.001613 9 H -0.015764 0.008610 0.047482 -0.011205 -0.000827 0.000583 10 H -0.016903 0.005228 -0.011205 0.052218 -0.000094 -0.000393 11 H -0.001353 0.002184 -0.000827 -0.000094 0.000767 -0.000168 12 H -0.001828 0.001613 0.000583 -0.000393 -0.000168 -0.035682 13 H -0.003836 0.000569 -0.000186 0.000232 0.000002 -0.000260 14 H 0.000130 -0.000007 0.000000 -0.000001 0.000003 -0.000032 15 H 0.000063 -0.000000 0.000000 -0.000000 -0.000000 0.000005 16 H -0.000028 0.000000 0.000000 -0.000000 -0.000000 0.000025 17 H 0.002182 -0.000117 -0.000102 0.000011 0.000005 0.000449 18 H 0.000032 -0.000001 -0.000004 0.000000 0.000000 -0.000102 19 H 0.000007 0.000000 0.000000 0.000000 -0.000000 0.000011 20 H -0.000006 0.000000 0.000000 -0.000000 -0.000000 0.000005 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000007 0.000569 0.001613 0.008610 2 C -0.000028 0.000063 0.000130 -0.003836 -0.001828 -0.015764 3 C 0.000002 -0.000071 -0.003071 0.002983 0.000926 -0.000392 4 C 0.000367 -0.002345 0.003315 -0.000588 0.000618 -0.000008 5 C -0.000588 0.003315 -0.002345 0.000367 -0.000661 -0.000004 6 C 0.002983 -0.003071 -0.000071 0.000002 -0.000416 0.000016 7 C -0.003836 0.000130 0.000063 -0.000028 0.002182 0.000032 8 C 0.000569 -0.000007 -0.000000 0.000000 -0.000117 -0.000001 9 H -0.000186 0.000000 0.000000 0.000000 -0.000102 -0.000004 10 H 0.000232 -0.000001 -0.000000 -0.000000 0.000011 0.000000 11 H 0.000002 0.000003 -0.000000 -0.000000 0.000005 0.000000 12 H -0.000260 -0.000032 0.000005 0.000025 0.000449 -0.000102 13 H 0.003326 0.000947 -0.000014 -0.000001 0.000025 0.000000 14 H 0.000947 -0.017348 0.000873 -0.000014 0.000005 0.000000 15 H -0.000014 0.000873 -0.017348 0.000947 -0.000032 0.000000 16 H -0.000001 -0.000014 0.000947 0.003326 -0.000260 -0.000186 17 H 0.000025 0.000005 -0.000032 -0.000260 -0.035682 0.000583 18 H 0.000000 0.000000 0.000000 -0.000186 0.000583 0.047482 19 H -0.000000 -0.000000 -0.000001 0.000232 -0.000393 -0.011205 20 H -0.000000 -0.000000 0.000003 0.000002 -0.000168 -0.000827 19 20 1 C 0.005228 0.002184 2 C -0.016903 -0.001353 3 C 0.001030 0.000708 4 C 0.000208 0.000034 5 C 0.000002 0.000003 6 C -0.000014 0.000000 7 C 0.000007 -0.000006 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 -0.000000 11 H -0.000000 -0.000000 12 H 0.000011 0.000005 13 H -0.000000 -0.000000 14 H -0.000000 -0.000000 15 H -0.000001 0.000003 16 H 0.000232 0.000002 17 H -0.000393 -0.000168 18 H -0.011205 -0.000827 19 H 0.052218 -0.000094 20 H -0.000094 0.000767 Mulliken charges and spin densities: 1 2 1 C -0.488869 -0.053602 2 C -0.110507 0.665970 3 C -0.109992 -0.055008 4 C -0.127811 0.430079 5 C -0.127811 0.430079 6 C -0.109992 -0.055008 7 C -0.110507 0.665970 8 C -0.488869 -0.053602 9 H 0.153108 0.028230 10 H 0.156027 0.030326 11 H 0.148697 0.001259 12 H 0.145998 -0.033241 13 H 0.115899 0.003540 14 H 0.117450 -0.017553 15 H 0.117450 -0.017553 16 H 0.115899 0.003540 17 H 0.145998 -0.033241 18 H 0.153108 0.028230 19 H 0.156027 0.030326 20 H 0.148697 0.001259 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.031037 0.006214 2 C 0.035491 0.632729 3 C 0.005907 -0.051468 4 C -0.010360 0.412526 5 C -0.010360 0.412526 6 C 0.005907 -0.051468 7 C 0.035491 0.632729 8 C -0.031037 0.006214 Electronic spatial extent (au): = 1306.4785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.5407 Tot= 0.5407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.0477 YY= -47.6489 ZZ= -47.6353 XY= 1.8672 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2704 YY= 1.1284 ZZ= 1.1420 XY= 1.8672 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 3.9622 XYY= -0.0000 XXY= -0.0000 XXZ= -1.8940 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.7471 XYZ= 3.6002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.6758 YYYY= -1080.9686 ZZZZ= -568.2091 XXXY= -83.3765 XXXZ= 0.0000 YYYX= -69.4347 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -194.6982 XXZZ= -119.3225 YYZZ= -282.6106 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -24.3492 N-N= 3.408338512616D+02 E-N=-1.403164889059D+03 KE= 3.093958168259D+02 Symmetry A KE= 1.559825222274D+02 Symmetry B KE= 1.534132945985D+02 Symmetry A SP= 1.000000000000D+00 Symmetry B SP= 1.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185166 15.883125 2 O -10.185166 15.882955 3 O -10.184121 15.873990 4 O -10.184119 15.873156 5 O -10.174655 15.861580 6 O -10.174024 15.871304 7 O -10.173315 15.880299 8 O -10.173168 15.884377 9 O -0.839198 1.550866 10 O -0.796537 1.559162 11 O -0.759490 1.489805 12 O -0.709508 1.480611 13 O -0.661181 1.495799 14 O -0.604249 1.511159 15 O -0.567757 1.258869 16 O -0.503937 1.168547 17 O -0.491261 1.125914 18 O -0.465310 1.181965 19 O -0.430710 1.196102 20 O -0.415223 0.938628 21 O -0.414994 0.931516 22 O -0.393042 1.119937 23 O -0.381278 1.247560 24 O -0.372650 1.209844 25 O -0.354291 1.058348 26 O -0.340645 1.160678 27 O -0.340607 1.230952 28 O -0.337112 1.400157 29 O -0.290029 1.132114 30 O -0.210785 1.267935 31 O -0.122060 1.322691 32 V 0.040610 1.438836 33 V 0.086792 0.918123 34 V 0.108510 0.955251 35 V 0.112669 0.935766 36 V 0.124031 1.537867 37 V 0.131074 1.007207 38 V 0.144336 1.014554 39 V 0.153606 1.014449 40 V 0.165856 0.904009 41 V 0.171713 1.002485 42 V 0.188676 1.076348 43 V 0.190024 1.073738 44 V 0.205799 1.347764 45 V 0.220444 1.230696 46 V 0.268054 1.575022 47 V 0.274403 1.549642 48 V 0.339525 1.620754 49 V 0.360029 1.512737 50 V 0.398150 1.375982 51 V 0.442566 1.788488 52 V 0.473383 1.566247 53 V 0.474560 1.628127 54 V 0.515336 1.844107 55 V 0.534363 1.893305 56 V 0.546409 1.856916 57 V 0.566439 1.838013 58 V 0.575199 1.989629 59 V 0.591495 2.365016 60 V 0.619139 2.204786 61 V 0.626932 2.087902 62 V 0.627588 2.187038 63 V 0.637704 2.100829 64 V 0.643455 2.085420 65 V 0.667356 1.879568 66 V 0.700731 2.160442 67 V 0.725424 1.996964 68 V 0.726320 2.049941 69 V 0.747930 2.361717 70 V 0.752225 2.218070 71 V 0.758860 2.543840 72 V 0.779380 2.643071 73 V 0.843229 2.725163 74 V 0.845503 2.577594 75 V 0.861882 2.632100 76 V 0.870325 2.517678 77 V 0.874395 2.515023 78 V 0.880944 2.521877 79 V 0.902819 2.398338 80 V 0.912289 2.534204 81 V 0.932188 2.630521 82 V 0.934838 2.652547 83 V 0.938349 2.641950 84 V 0.943053 2.604308 85 V 0.985393 2.184010 86 V 1.046993 2.508600 87 V 1.056081 2.903512 88 V 1.100880 2.424294 89 V 1.116168 2.316482 90 V 1.182972 2.325234 91 V 1.188354 2.251533 92 V 1.228849 2.268595 93 V 1.269817 2.433166 94 V 1.346979 2.402517 95 V 1.371741 2.417161 96 V 1.373806 2.495928 97 V 1.436667 2.593771 98 V 1.474980 2.640177 99 V 1.499302 2.682239 100 V 1.517927 2.689377 101 V 1.627205 2.829925 102 V 1.637604 2.823196 103 V 1.673279 2.789323 104 V 1.776114 3.009676 105 V 1.807020 3.011738 106 V 1.828642 3.217793 107 V 1.869082 3.095630 108 V 1.894792 3.246856 109 V 1.900559 3.280709 110 V 1.941455 3.192459 111 V 1.988294 3.223111 112 V 2.004714 3.359592 113 V 2.006492 3.332605 114 V 2.072512 3.403121 115 V 2.108239 3.459134 116 V 2.139609 3.565567 117 V 2.185324 3.484962 118 V 2.208962 3.539140 119 V 2.242193 3.619252 120 V 2.278256 3.733208 121 V 2.291267 3.830605 122 V 2.321776 3.632585 123 V 2.330470 3.723929 124 V 2.366697 3.661572 125 V 2.454088 3.891383 126 V 2.466585 3.962727 127 V 2.477781 3.840927 128 V 2.606578 4.140338 129 V 2.655399 4.503142 130 V 2.666053 4.302546 131 V 2.745493 4.222393 132 V 2.771378 4.486223 133 V 2.903410 4.778718 134 V 3.033324 4.956672 135 V 3.045224 5.008612 136 V 3.394589 5.740548 137 V 4.130847 10.211197 138 V 4.131411 10.239813 139 V 4.156069 10.247160 140 V 4.218197 10.241855 141 V 4.309091 10.260628 142 V 4.358986 10.131829 143 V 4.451233 10.164115 144 V 4.660056 10.011362 Orbital energies and kinetic energies (beta): 1 2 1 O -10.185719 15.883248 2 O -10.185719 15.883110 3 O -10.175199 15.883430 4 O -10.175196 15.882472 5 O -10.173848 15.880638 6 O -10.173846 15.880864 7 O -10.168649 15.875080 8 O -10.167882 15.888754 9 O -0.823922 1.542588 10 O -0.782973 1.547167 11 O -0.744246 1.457035 12 O -0.703600 1.471360 13 O -0.653148 1.516734 14 O -0.589295 1.507970 15 O -0.558306 1.221534 16 O -0.496343 1.145340 17 O -0.484942 1.140439 18 O -0.459202 1.172654 19 O -0.425043 1.201901 20 O -0.404051 0.936403 21 O -0.404003 0.932977 22 O -0.389915 1.118384 23 O -0.376852 1.184890 24 O -0.368678 1.280661 25 O -0.344131 1.131474 26 O -0.335207 1.245443 27 O -0.332128 1.400006 28 O -0.308444 1.044725 29 O -0.256456 1.088592 30 V -0.109813 1.186932 31 V -0.020659 1.219524 32 V 0.077714 1.361088 33 V 0.089395 0.919038 34 V 0.110699 0.950099 35 V 0.113568 0.935259 36 V 0.133335 1.004927 37 V 0.143886 0.994734 38 V 0.160654 0.977291 39 V 0.162190 1.337650 40 V 0.171570 1.043369 41 V 0.173120 1.003644 42 V 0.193120 1.089193 43 V 0.200699 1.122328 44 V 0.214024 1.319116 45 V 0.226225 1.206022 46 V 0.275654 1.565355 47 V 0.281531 1.539075 48 V 0.347780 1.600949 49 V 0.364221 1.511666 50 V 0.402267 1.363365 51 V 0.447260 1.785032 52 V 0.477287 1.560859 53 V 0.481384 1.609379 54 V 0.520483 1.840668 55 V 0.545752 1.897997 56 V 0.555520 1.827937 57 V 0.579850 1.878471 58 V 0.586002 2.066885 59 V 0.602727 2.399384 60 V 0.631897 2.237120 61 V 0.636572 2.117553 62 V 0.641340 2.083486 63 V 0.660864 2.183065 64 V 0.661089 2.244260 65 V 0.680724 1.965637 66 V 0.709110 2.140657 67 V 0.729980 2.028780 68 V 0.732989 2.065365 69 V 0.764013 2.406134 70 V 0.766554 2.348410 71 V 0.768401 2.487342 72 V 0.791371 2.649254 73 V 0.846236 2.730097 74 V 0.847672 2.591966 75 V 0.868319 2.664028 76 V 0.874926 2.509987 77 V 0.879819 2.508017 78 V 0.885037 2.506534 79 V 0.904428 2.401267 80 V 0.915460 2.511739 81 V 0.935466 2.664505 82 V 0.941709 2.615996 83 V 0.942170 2.661079 84 V 0.949866 2.652810 85 V 0.993311 2.185350 86 V 1.056627 2.468642 87 V 1.062606 2.931033 88 V 1.111277 2.390589 89 V 1.123544 2.332860 90 V 1.193092 2.253631 91 V 1.196070 2.303311 92 V 1.239459 2.281572 93 V 1.276420 2.433722 94 V 1.356277 2.389882 95 V 1.382184 2.411849 96 V 1.388033 2.493274 97 V 1.447875 2.595318 98 V 1.490385 2.640648 99 V 1.516352 2.687580 100 V 1.542997 2.689494 101 V 1.651533 2.824399 102 V 1.653661 2.825678 103 V 1.687539 2.796383 104 V 1.780542 3.006505 105 V 1.813673 3.003012 106 V 1.833537 3.220940 107 V 1.880512 3.159663 108 V 1.909427 3.299481 109 V 1.912078 3.190050 110 V 1.953234 3.211883 111 V 2.006113 3.221784 112 V 2.017628 3.330505 113 V 2.025193 3.387795 114 V 2.079390 3.391608 115 V 2.119650 3.479725 116 V 2.161327 3.570325 117 V 2.198694 3.472559 118 V 2.218878 3.556587 119 V 2.254016 3.615489 120 V 2.279573 3.737344 121 V 2.309893 3.808845 122 V 2.336032 3.628537 123 V 2.341566 3.719562 124 V 2.387609 3.659302 125 V 2.470278 3.869260 126 V 2.473886 3.965851 127 V 2.500220 3.837168 128 V 2.618169 4.151617 129 V 2.667399 4.481345 130 V 2.679264 4.298770 131 V 2.766858 4.222282 132 V 2.783397 4.474066 133 V 2.911474 4.763316 134 V 3.037458 4.959069 135 V 3.049627 5.009603 136 V 3.400927 5.738803 137 V 4.141650 10.235249 138 V 4.141925 10.213899 139 V 4.167358 10.249573 140 V 4.223385 10.237554 141 V 4.314823 10.259979 142 V 4.370784 10.131288 143 V 4.463459 10.167015 144 V 4.671585 10.015770 Total kinetic energy from orbitals= 3.093958168259D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01856 -10.43133 -3.72216 -3.47952 2 C(13) 0.07145 40.16241 14.33095 13.39674 3 C(13) -0.01913 -10.75174 -3.83649 -3.58640 4 C(13) 0.03128 17.58209 6.27373 5.86475 5 C(13) 0.03128 17.58209 6.27373 5.86475 6 C(13) -0.01913 -10.75174 -3.83649 -3.58640 7 C(13) 0.07145 40.16241 14.33095 13.39674 8 C(13) -0.01856 -10.43133 -3.72216 -3.47952 9 H(1) 0.01508 33.70236 12.02584 11.24190 10 H(1) 0.01550 34.63871 12.35995 11.55423 11 H(1) 0.00041 0.91672 0.32711 0.30578 12 H(1) -0.00956 -21.36393 -7.62318 -7.12624 13 H(1) 0.00153 3.42370 1.22166 1.14202 14 H(1) -0.00417 -9.31465 -3.32370 -3.10703 15 H(1) -0.00417 -9.31465 -3.32370 -3.10703 16 H(1) 0.00153 3.42370 1.22166 1.14202 17 H(1) -0.00956 -21.36393 -7.62318 -7.12624 18 H(1) 0.01508 33.70236 12.02584 11.24190 19 H(1) 0.01550 34.63871 12.35995 11.55423 20 H(1) 0.00041 0.91672 0.32711 0.30578 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004378 0.006596 -0.002218 2 Atom 0.172680 -0.000040 -0.172640 3 Atom 0.009493 -0.032280 0.022788 4 Atom 0.335824 -0.112227 -0.223597 5 Atom 0.335824 -0.112227 -0.223597 6 Atom 0.009493 -0.032280 0.022788 7 Atom 0.172680 -0.000040 -0.172640 8 Atom -0.004378 0.006596 -0.002218 9 Atom -0.007488 -0.002084 0.009572 10 Atom -0.005435 0.005009 0.000426 11 Atom -0.003102 0.007416 -0.004314 12 Atom 0.011937 0.017729 -0.029666 13 Atom -0.002647 0.004251 -0.001604 14 Atom -0.007071 -0.017685 0.024756 15 Atom -0.007071 -0.017685 0.024756 16 Atom -0.002647 0.004251 -0.001604 17 Atom 0.011937 0.017729 -0.029666 18 Atom -0.007488 -0.002084 0.009572 19 Atom -0.005435 0.005009 0.000426 20 Atom -0.003102 0.007416 -0.004314 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003480 -0.007392 -0.008245 2 Atom -0.417431 -0.306783 0.245829 3 Atom 0.003444 -0.012090 -0.014221 4 Atom -0.262083 -0.107543 0.047893 5 Atom -0.262083 0.107543 -0.047893 6 Atom 0.003444 0.012090 0.014221 7 Atom -0.417431 0.306783 -0.245829 8 Atom -0.003480 0.007392 0.008245 9 Atom 0.002186 0.004951 0.007378 10 Atom -0.003871 -0.002864 0.010307 11 Atom 0.006769 0.003138 0.005565 12 Atom 0.023234 -0.011113 -0.023418 13 Atom 0.010493 -0.005471 -0.002308 14 Atom -0.000195 -0.018252 -0.024255 15 Atom -0.000195 0.018252 0.024255 16 Atom 0.010493 0.005471 0.002308 17 Atom 0.023234 0.011113 0.023418 18 Atom 0.002186 -0.004951 -0.007378 19 Atom -0.003871 0.002864 -0.010307 20 Atom 0.006769 -0.003138 -0.005565 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0140 -1.882 -0.672 -0.628 0.6452 0.3750 0.6657 1 C(13) Bbb 0.0024 0.327 0.117 0.109 0.7612 -0.3900 -0.5181 Bcc 0.0116 1.555 0.555 0.519 0.0653 0.8410 -0.5371 Baa -0.3521 -47.253 -16.861 -15.762 0.4546 -0.0804 0.8871 2 C(13) Bbb -0.3393 -45.531 -16.247 -15.188 0.5423 0.8151 -0.2041 Bcc 0.6914 92.785 33.108 30.950 0.7066 -0.5738 -0.4141 Baa -0.0357 -4.796 -1.711 -1.600 -0.0115 0.9722 0.2338 3 C(13) Bbb 0.0028 0.372 0.133 0.124 0.8816 -0.1005 0.4612 Bcc 0.0330 4.424 1.579 1.476 -0.4719 -0.2115 0.8559 Baa -0.2436 -32.689 -11.664 -10.904 0.2071 0.0571 0.9767 4 C(13) Bbb -0.2328 -31.236 -11.146 -10.419 0.3933 0.9092 -0.1366 Bcc 0.4764 63.925 22.810 21.323 0.8958 -0.4124 -0.1658 Baa -0.2436 -32.689 -11.664 -10.904 -0.2071 -0.0571 0.9767 5 C(13) Bbb -0.2328 -31.236 -11.146 -10.419 0.3933 0.9092 0.1366 Bcc 0.4764 63.925 22.810 21.323 0.8958 -0.4124 0.1658 Baa -0.0357 -4.796 -1.711 -1.600 -0.0115 0.9722 -0.2338 6 C(13) Bbb 0.0028 0.372 0.133 0.124 0.8816 -0.1005 -0.4612 Bcc 0.0330 4.424 1.579 1.476 0.4719 0.2115 0.8559 Baa -0.3521 -47.253 -16.861 -15.762 -0.4546 0.0804 0.8871 7 C(13) Bbb -0.3393 -45.531 -16.247 -15.188 0.5423 0.8151 0.2041 Bcc 0.6914 92.785 33.108 30.950 0.7066 -0.5738 0.4141 Baa -0.0140 -1.882 -0.672 -0.628 -0.6452 -0.3750 0.6657 8 C(13) Bbb 0.0024 0.327 0.117 0.109 0.7612 -0.3900 0.5181 Bcc 0.0116 1.555 0.555 0.519 0.0653 0.8410 0.5371 Baa -0.0088 -4.712 -1.681 -1.572 0.9694 -0.0514 -0.2402 9 H(1) Bbb -0.0056 -3.013 -1.075 -1.005 -0.0562 0.9055 -0.4207 Bcc 0.0145 7.725 2.756 2.577 0.2391 0.4213 0.8749 Baa -0.0079 -4.198 -1.498 -1.400 -0.1390 -0.6440 0.7523 10 H(1) Bbb -0.0066 -3.507 -1.251 -1.170 0.9619 0.0927 0.2571 Bcc 0.0144 7.705 2.749 2.570 -0.2353 0.7594 0.6066 Baa -0.0069 -3.683 -1.314 -1.229 -0.6445 0.0076 0.7645 11 H(1) Bbb -0.0062 -3.290 -1.174 -1.097 0.6398 -0.5421 0.5448 Bcc 0.0131 6.974 2.488 2.326 0.4186 0.8403 0.3446 Baa -0.0393 -20.988 -7.489 -7.001 0.0351 0.3672 0.9295 12 H(1) Bbb -0.0072 -3.819 -1.363 -1.274 0.8013 -0.5661 0.1934 Bcc 0.0465 24.807 8.852 8.275 0.5972 0.7380 -0.3141 Baa -0.0113 -6.052 -2.159 -2.019 0.8039 -0.4914 0.3352 13 H(1) Bbb -0.0022 -1.200 -0.428 -0.400 -0.0890 0.4578 0.8846 Bcc 0.0136 7.251 2.587 2.419 0.5881 0.7409 -0.3243 Baa -0.0316 -16.862 -6.017 -5.625 0.3515 0.8132 0.4638 14 H(1) Bbb -0.0099 -5.278 -1.883 -1.761 0.8771 -0.4593 0.1405 Bcc 0.0415 22.140 7.900 7.385 -0.3273 -0.3574 0.8747 Baa -0.0316 -16.862 -6.017 -5.625 0.3515 0.8132 -0.4638 15 H(1) Bbb -0.0099 -5.278 -1.883 -1.761 0.8771 -0.4593 -0.1405 Bcc 0.0415 22.140 7.900 7.385 0.3273 0.3574 0.8747 Baa -0.0113 -6.052 -2.159 -2.019 0.8039 -0.4914 -0.3352 16 H(1) Bbb -0.0022 -1.200 -0.428 -0.400 0.0890 -0.4578 0.8846 Bcc 0.0136 7.251 2.587 2.419 0.5881 0.7409 0.3243 Baa -0.0393 -20.988 -7.489 -7.001 -0.0351 -0.3672 0.9295 17 H(1) Bbb -0.0072 -3.819 -1.363 -1.274 0.8013 -0.5661 -0.1934 Bcc 0.0465 24.807 8.852 8.275 0.5972 0.7380 0.3141 Baa -0.0088 -4.712 -1.681 -1.572 0.9694 -0.0514 0.2402 18 H(1) Bbb -0.0056 -3.013 -1.075 -1.005 -0.0562 0.9055 0.4207 Bcc 0.0145 7.725 2.756 2.577 -0.2391 -0.4213 0.8749 Baa -0.0079 -4.198 -1.498 -1.400 0.1390 0.6440 0.7523 19 H(1) Bbb -0.0066 -3.507 -1.251 -1.170 0.9619 0.0927 -0.2571 Bcc 0.0144 7.705 2.749 2.570 -0.2353 0.7594 -0.6066 Baa -0.0069 -3.683 -1.314 -1.229 0.6445 -0.0076 0.7645 20 H(1) Bbb -0.0062 -3.290 -1.174 -1.097 0.6398 -0.5421 -0.5448 Bcc 0.0131 6.974 2.488 2.326 0.4186 0.8403 -0.3446 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C8H12 Storage needed: 63572 in NPA, 83791 in NBO ( 104855400 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 2 C 1 S Val( 2S) 1.11812 3 C 1 S Ryd( 3S) 0.00032 4 C 1 S Ryd( 4S) 0.00001 5 C 1 px Val( 2p) 1.23554 6 C 1 px Ryd( 3p) 0.00118 7 C 1 py Val( 2p) 1.16581 8 C 1 py Ryd( 3p) 0.00094 9 C 1 pz Val( 2p) 1.18540 10 C 1 pz Ryd( 3p) 0.00174 11 C 1 dxy Ryd( 3d) 0.00105 12 C 1 dxz Ryd( 3d) 0.00055 13 C 1 dyz Ryd( 3d) 0.00079 14 C 1 dx2y2 Ryd( 3d) 0.00034 15 C 1 dz2 Ryd( 3d) 0.00068 16 C 2 S Cor( 1S) 1.99908 17 C 2 S Val( 2S) 0.97069 18 C 2 S Ryd( 3S) 0.00127 19 C 2 S Ryd( 4S) 0.00004 20 C 2 px Val( 2p) 1.08214 21 C 2 px Ryd( 3p) 0.00382 22 C 2 py Val( 2p) 1.05626 23 C 2 py Ryd( 3p) 0.00383 24 C 2 pz Val( 2p) 1.04130 25 C 2 pz Ryd( 3p) 0.00363 26 C 2 dxy Ryd( 3d) 0.00077 27 C 2 dxz Ryd( 3d) 0.00064 28 C 2 dyz Ryd( 3d) 0.00059 29 C 2 dx2y2 Ryd( 3d) 0.00021 30 C 2 dz2 Ryd( 3d) 0.00073 31 C 3 S Cor( 1S) 1.99895 32 C 3 S Val( 2S) 0.93913 33 C 3 S Ryd( 3S) 0.00130 34 C 3 S Ryd( 4S) 0.00005 35 C 3 px Val( 2p) 1.08414 36 C 3 px Ryd( 3p) 0.00246 37 C 3 py Val( 2p) 1.14486 38 C 3 py Ryd( 3p) 0.00503 39 C 3 pz Val( 2p) 1.09852 40 C 3 pz Ryd( 3p) 0.00454 41 C 3 dxy Ryd( 3d) 0.00071 42 C 3 dxz Ryd( 3d) 0.00075 43 C 3 dyz Ryd( 3d) 0.00063 44 C 3 dx2y2 Ryd( 3d) 0.00037 45 C 3 dz2 Ryd( 3d) 0.00072 46 C 4 S Cor( 1S) 1.99900 47 C 4 S Val( 2S) 0.92536 48 C 4 S Ryd( 3S) 0.00120 49 C 4 S Ryd( 4S) 0.00005 50 C 4 px Val( 2p) 1.03091 51 C 4 px Ryd( 3p) 0.00411 52 C 4 py Val( 2p) 1.08465 53 C 4 py Ryd( 3p) 0.00400 54 C 4 pz Val( 2p) 1.16513 55 C 4 pz Ryd( 3p) 0.00592 56 C 4 dxy Ryd( 3d) 0.00056 57 C 4 dxz Ryd( 3d) 0.00042 58 C 4 dyz Ryd( 3d) 0.00057 59 C 4 dx2y2 Ryd( 3d) 0.00061 60 C 4 dz2 Ryd( 3d) 0.00079 61 C 5 S Cor( 1S) 1.99900 62 C 5 S Val( 2S) 0.92536 63 C 5 S Ryd( 3S) 0.00120 64 C 5 S Ryd( 4S) 0.00005 65 C 5 px Val( 2p) 1.03091 66 C 5 px Ryd( 3p) 0.00411 67 C 5 py Val( 2p) 1.08465 68 C 5 py Ryd( 3p) 0.00400 69 C 5 pz Val( 2p) 1.16513 70 C 5 pz Ryd( 3p) 0.00592 71 C 5 dxy Ryd( 3d) 0.00056 72 C 5 dxz Ryd( 3d) 0.00042 73 C 5 dyz Ryd( 3d) 0.00057 74 C 5 dx2y2 Ryd( 3d) 0.00061 75 C 5 dz2 Ryd( 3d) 0.00079 76 C 6 S Cor( 1S) 1.99895 77 C 6 S Val( 2S) 0.93913 78 C 6 S Ryd( 3S) 0.00130 79 C 6 S Ryd( 4S) 0.00005 80 C 6 px Val( 2p) 1.08414 81 C 6 px Ryd( 3p) 0.00246 82 C 6 py Val( 2p) 1.14486 83 C 6 py Ryd( 3p) 0.00503 84 C 6 pz Val( 2p) 1.09852 85 C 6 pz Ryd( 3p) 0.00454 86 C 6 dxy Ryd( 3d) 0.00071 87 C 6 dxz Ryd( 3d) 0.00075 88 C 6 dyz Ryd( 3d) 0.00063 89 C 6 dx2y2 Ryd( 3d) 0.00037 90 C 6 dz2 Ryd( 3d) 0.00072 91 C 7 S Cor( 1S) 1.99908 92 C 7 S Val( 2S) 0.97069 93 C 7 S Ryd( 3S) 0.00127 94 C 7 S Ryd( 4S) 0.00004 95 C 7 px Val( 2p) 1.08214 96 C 7 px Ryd( 3p) 0.00382 97 C 7 py Val( 2p) 1.05626 98 C 7 py Ryd( 3p) 0.00383 99 C 7 pz Val( 2p) 1.04130 100 C 7 pz Ryd( 3p) 0.00363 101 C 7 dxy Ryd( 3d) 0.00077 102 C 7 dxz Ryd( 3d) 0.00064 103 C 7 dyz Ryd( 3d) 0.00059 104 C 7 dx2y2 Ryd( 3d) 0.00021 105 C 7 dz2 Ryd( 3d) 0.00073 106 C 8 S Cor( 1S) 1.99943 107 C 8 S Val( 2S) 1.11812 108 C 8 S Ryd( 3S) 0.00032 109 C 8 S Ryd( 4S) 0.00001 110 C 8 px Val( 2p) 1.23554 111 C 8 px Ryd( 3p) 0.00118 112 C 8 py Val( 2p) 1.16581 113 C 8 py Ryd( 3p) 0.00094 114 C 8 pz Val( 2p) 1.18540 115 C 8 pz Ryd( 3p) 0.00174 116 C 8 dxy Ryd( 3d) 0.00105 117 C 8 dxz Ryd( 3d) 0.00055 118 C 8 dyz Ryd( 3d) 0.00079 119 C 8 dx2y2 Ryd( 3d) 0.00034 120 C 8 dz2 Ryd( 3d) 0.00068 121 H 9 S Val( 1S) 0.75881 122 H 9 S Ryd( 2S) 0.00113 123 H 10 S Val( 1S) 0.75777 124 H 10 S Ryd( 2S) 0.00126 125 H 11 S Val( 1S) 0.76795 126 H 11 S Ryd( 2S) 0.00102 127 H 12 S Val( 1S) 0.77749 128 H 12 S Ryd( 2S) 0.00133 129 H 13 S Val( 1S) 0.77308 130 H 13 S Ryd( 2S) 0.00145 131 H 14 S Val( 1S) 0.77492 132 H 14 S Ryd( 2S) 0.00146 133 H 15 S Val( 1S) 0.77492 134 H 15 S Ryd( 2S) 0.00146 135 H 16 S Val( 1S) 0.77308 136 H 16 S Ryd( 2S) 0.00145 137 H 17 S Val( 1S) 0.77749 138 H 17 S Ryd( 2S) 0.00133 139 H 18 S Val( 1S) 0.75881 140 H 18 S Ryd( 2S) 0.00113 141 H 19 S Val( 1S) 0.75777 142 H 19 S Ryd( 2S) 0.00126 143 H 20 S Val( 1S) 0.76795 144 H 20 S Ryd( 2S) 0.00102 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.71189 1.99943 4.70487 0.00758 6.71189 C 2 -0.16501 1.99908 4.15040 0.01554 6.16501 C 3 -0.28215 1.99895 4.26664 0.01655 6.28215 C 4 -0.22327 1.99900 4.20604 0.01823 6.22327 C 5 -0.22327 1.99900 4.20604 0.01823 6.22327 C 6 -0.28215 1.99895 4.26664 0.01655 6.28215 C 7 -0.16501 1.99908 4.15040 0.01554 6.16501 C 8 -0.71189 1.99943 4.70487 0.00758 6.71189 H 9 0.24005 0.00000 0.75881 0.00113 0.75995 H 10 0.24097 0.00000 0.75777 0.00126 0.75903 H 11 0.23103 0.00000 0.76795 0.00102 0.76897 H 12 0.22119 0.00000 0.77749 0.00133 0.77881 H 13 0.22547 0.00000 0.77308 0.00145 0.77453 H 14 0.22362 0.00000 0.77492 0.00146 0.77638 H 15 0.22362 0.00000 0.77492 0.00146 0.77638 H 16 0.22547 0.00000 0.77308 0.00145 0.77453 H 17 0.22119 0.00000 0.77749 0.00133 0.77881 H 18 0.24005 0.00000 0.75881 0.00113 0.75995 H 19 0.24097 0.00000 0.75777 0.00126 0.75903 H 20 0.23103 0.00000 0.76795 0.00102 0.76897 ======================================================================= * Total * 0.00000 15.99293 43.87595 0.13112 60.00000 Natural Population -------------------------------------------------------- Core 15.99293 ( 99.9558% of 16) Valence 43.87595 ( 99.7181% of 44) Natural Minimal Basis 59.86888 ( 99.7815% of 60) Natural Rydberg Basis 0.13112 ( 0.2185% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.59) C 2 [core]2S( 0.97)2p( 3.18)3p( 0.01) C 3 [core]2S( 0.94)2p( 3.33)3p( 0.01) C 4 [core]2S( 0.93)2p( 3.28)3p( 0.01) C 5 [core]2S( 0.93)2p( 3.28)3p( 0.01) C 6 [core]2S( 0.94)2p( 3.33)3p( 0.01) C 7 [core]2S( 0.97)2p( 3.18)3p( 0.01) C 8 [core]2S( 1.12)2p( 3.59) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.77) H 12 1S( 0.78) H 13 1S( 0.77) H 14 1S( 0.77) H 15 1S( 0.77) H 16 1S( 0.77) H 17 1S( 0.78) H 18 1S( 0.76) H 19 1S( 0.76) H 20 1S( 0.77) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99972 -10.05841 2 C 1 S Val( 2S) 0.55662 -0.26617 3 C 1 S Ryd( 3S) 0.00017 1.25736 4 C 1 S Ryd( 4S) 0.00000 4.20502 5 C 1 px Val( 2p) 0.61532 -0.08566 6 C 1 px Ryd( 3p) 0.00063 0.64429 7 C 1 py Val( 2p) 0.57827 -0.07883 8 C 1 py Ryd( 3p) 0.00050 0.59142 9 C 1 pz Val( 2p) 0.58766 -0.08207 10 C 1 pz Ryd( 3p) 0.00092 0.60301 11 C 1 dxy Ryd( 3d) 0.00057 2.17655 12 C 1 dxz Ryd( 3d) 0.00036 1.97543 13 C 1 dyz Ryd( 3d) 0.00039 2.20726 14 C 1 dx2y2 Ryd( 3d) 0.00019 1.89097 15 C 1 dz2 Ryd( 3d) 0.00041 2.03151 16 C 2 S Cor( 1S) 0.99954 -10.04079 17 C 2 S Val( 2S) 0.49823 -0.19702 18 C 2 S Ryd( 3S) 0.00066 1.05796 19 C 2 S Ryd( 4S) 0.00002 4.16870 20 C 2 px Val( 2p) 0.68652 -0.09756 21 C 2 px Ryd( 3p) 0.00280 0.78506 22 C 2 py Val( 2p) 0.62291 -0.07836 23 C 2 py Ryd( 3p) 0.00244 0.92021 24 C 2 pz Val( 2p) 0.57003 -0.03943 25 C 2 pz Ryd( 3p) 0.00211 0.68116 26 C 2 dxy Ryd( 3d) 0.00030 2.08013 27 C 2 dxz Ryd( 3d) 0.00029 2.19869 28 C 2 dyz Ryd( 3d) 0.00029 2.23788 29 C 2 dx2y2 Ryd( 3d) 0.00012 1.89144 30 C 2 dz2 Ryd( 3d) 0.00038 2.26944 31 C 3 S Cor( 1S) 0.99948 -10.01206 32 C 3 S Val( 2S) 0.46685 -0.12720 33 C 3 S Ryd( 3S) 0.00066 1.26234 34 C 3 S Ryd( 4S) 0.00002 3.90535 35 C 3 px Val( 2p) 0.54643 -0.07498 36 C 3 px Ryd( 3p) 0.00153 0.77431 37 C 3 py Val( 2p) 0.56677 -0.05075 38 C 3 py Ryd( 3p) 0.00267 0.93659 39 C 3 pz Val( 2p) 0.54614 -0.02885 40 C 3 pz Ryd( 3p) 0.00229 0.76207 41 C 3 dxy Ryd( 3d) 0.00044 2.12324 42 C 3 dxz Ryd( 3d) 0.00058 2.23783 43 C 3 dyz Ryd( 3d) 0.00040 2.38696 44 C 3 dx2y2 Ryd( 3d) 0.00018 1.94701 45 C 3 dz2 Ryd( 3d) 0.00043 2.40771 46 C 4 S Cor( 1S) 0.99951 -10.01388 47 C 4 S Val( 2S) 0.46904 -0.13683 48 C 4 S Ryd( 3S) 0.00063 1.37565 49 C 4 S Ryd( 4S) 0.00003 3.77884 50 C 4 px Val( 2p) 0.66560 -0.10254 51 C 4 px Ryd( 3p) 0.00310 0.69418 52 C 4 py Val( 2p) 0.57585 -0.02864 53 C 4 py Ryd( 3p) 0.00228 0.78431 54 C 4 pz Val( 2p) 0.59155 -0.04252 55 C 4 pz Ryd( 3p) 0.00303 1.03998 56 C 4 dxy Ryd( 3d) 0.00030 2.27727 57 C 4 dxz Ryd( 3d) 0.00020 1.96199 58 C 4 dyz Ryd( 3d) 0.00030 2.38212 59 C 4 dx2y2 Ryd( 3d) 0.00042 2.19180 60 C 4 dz2 Ryd( 3d) 0.00038 2.25460 61 C 5 S Cor( 1S) 0.99951 -10.01388 62 C 5 S Val( 2S) 0.46904 -0.13683 63 C 5 S Ryd( 3S) 0.00063 1.37565 64 C 5 S Ryd( 4S) 0.00003 3.77884 65 C 5 px Val( 2p) 0.66560 -0.10254 66 C 5 px Ryd( 3p) 0.00310 0.69418 67 C 5 py Val( 2p) 0.57585 -0.02864 68 C 5 py Ryd( 3p) 0.00228 0.78431 69 C 5 pz Val( 2p) 0.59155 -0.04252 70 C 5 pz Ryd( 3p) 0.00303 1.03998 71 C 5 dxy Ryd( 3d) 0.00030 2.27727 72 C 5 dxz Ryd( 3d) 0.00020 1.96199 73 C 5 dyz Ryd( 3d) 0.00030 2.38212 74 C 5 dx2y2 Ryd( 3d) 0.00042 2.19180 75 C 5 dz2 Ryd( 3d) 0.00038 2.25460 76 C 6 S Cor( 1S) 0.99948 -10.01206 77 C 6 S Val( 2S) 0.46685 -0.12720 78 C 6 S Ryd( 3S) 0.00066 1.26234 79 C 6 S Ryd( 4S) 0.00002 3.90535 80 C 6 px Val( 2p) 0.54643 -0.07498 81 C 6 px Ryd( 3p) 0.00153 0.77431 82 C 6 py Val( 2p) 0.56677 -0.05075 83 C 6 py Ryd( 3p) 0.00267 0.93659 84 C 6 pz Val( 2p) 0.54614 -0.02885 85 C 6 pz Ryd( 3p) 0.00229 0.76207 86 C 6 dxy Ryd( 3d) 0.00044 2.12324 87 C 6 dxz Ryd( 3d) 0.00058 2.23783 88 C 6 dyz Ryd( 3d) 0.00040 2.38696 89 C 6 dx2y2 Ryd( 3d) 0.00018 1.94701 90 C 6 dz2 Ryd( 3d) 0.00043 2.40771 91 C 7 S Cor( 1S) 0.99954 -10.04079 92 C 7 S Val( 2S) 0.49823 -0.19702 93 C 7 S Ryd( 3S) 0.00066 1.05796 94 C 7 S Ryd( 4S) 0.00002 4.16870 95 C 7 px Val( 2p) 0.68652 -0.09756 96 C 7 px Ryd( 3p) 0.00280 0.78506 97 C 7 py Val( 2p) 0.62291 -0.07836 98 C 7 py Ryd( 3p) 0.00244 0.92021 99 C 7 pz Val( 2p) 0.57003 -0.03943 100 C 7 pz Ryd( 3p) 0.00211 0.68116 101 C 7 dxy Ryd( 3d) 0.00030 2.08013 102 C 7 dxz Ryd( 3d) 0.00029 2.19869 103 C 7 dyz Ryd( 3d) 0.00029 2.23788 104 C 7 dx2y2 Ryd( 3d) 0.00012 1.89144 105 C 7 dz2 Ryd( 3d) 0.00038 2.26944 106 C 8 S Cor( 1S) 0.99972 -10.05841 107 C 8 S Val( 2S) 0.55662 -0.26617 108 C 8 S Ryd( 3S) 0.00017 1.25736 109 C 8 S Ryd( 4S) 0.00000 4.20502 110 C 8 px Val( 2p) 0.61532 -0.08566 111 C 8 px Ryd( 3p) 0.00063 0.64429 112 C 8 py Val( 2p) 0.57827 -0.07883 113 C 8 py Ryd( 3p) 0.00050 0.59142 114 C 8 pz Val( 2p) 0.58766 -0.08207 115 C 8 pz Ryd( 3p) 0.00092 0.60301 116 C 8 dxy Ryd( 3d) 0.00057 2.17655 117 C 8 dxz Ryd( 3d) 0.00036 1.97543 118 C 8 dyz Ryd( 3d) 0.00039 2.20726 119 C 8 dx2y2 Ryd( 3d) 0.00019 1.89097 120 C 8 dz2 Ryd( 3d) 0.00041 2.03151 121 H 9 S Val( 1S) 0.39200 0.06741 122 H 9 S Ryd( 2S) 0.00079 0.65487 123 H 10 S Val( 1S) 0.39222 0.06831 124 H 10 S Ryd( 2S) 0.00092 0.65466 125 H 11 S Val( 1S) 0.38448 0.07332 126 H 11 S Ryd( 2S) 0.00052 0.66690 127 H 12 S Val( 1S) 0.37925 0.09149 128 H 12 S Ryd( 2S) 0.00062 0.71712 129 H 13 S Val( 1S) 0.38829 0.08207 130 H 13 S Ryd( 2S) 0.00075 0.62848 131 H 14 S Val( 1S) 0.38399 0.08123 132 H 14 S Ryd( 2S) 0.00077 0.62634 133 H 15 S Val( 1S) 0.38399 0.08123 134 H 15 S Ryd( 2S) 0.00077 0.62634 135 H 16 S Val( 1S) 0.38829 0.08207 136 H 16 S Ryd( 2S) 0.00075 0.62848 137 H 17 S Val( 1S) 0.37925 0.09149 138 H 17 S Ryd( 2S) 0.00062 0.71712 139 H 18 S Val( 1S) 0.39200 0.06741 140 H 18 S Ryd( 2S) 0.00079 0.65487 141 H 19 S Val( 1S) 0.39222 0.06831 142 H 19 S Ryd( 2S) 0.00092 0.65466 143 H 20 S Val( 1S) 0.38448 0.07332 144 H 20 S Ryd( 2S) 0.00052 0.66690 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.34171 0.99972 2.33787 0.00413 3.34171 C 2 -0.38663 0.99954 2.37768 0.00940 3.38663 C 3 -0.13487 0.99948 2.12618 0.00921 3.13487 C 4 -0.31220 0.99951 2.30203 0.01066 3.31220 C 5 -0.31220 0.99951 2.30203 0.01066 3.31220 C 6 -0.13487 0.99948 2.12618 0.00921 3.13487 C 7 -0.38663 0.99954 2.37768 0.00940 3.38663 C 8 -0.34171 0.99972 2.33787 0.00413 3.34171 H 9 0.10721 0.00000 0.39200 0.00079 0.39279 H 10 0.10686 0.00000 0.39222 0.00092 0.39314 H 11 0.11500 0.00000 0.38448 0.00052 0.38500 H 12 0.12013 0.00000 0.37925 0.00062 0.37987 H 13 0.11096 0.00000 0.38829 0.00075 0.38904 H 14 0.11524 0.00000 0.38399 0.00077 0.38476 H 15 0.11524 0.00000 0.38399 0.00077 0.38476 H 16 0.11096 0.00000 0.38829 0.00075 0.38904 H 17 0.12013 0.00000 0.37925 0.00062 0.37987 H 18 0.10721 0.00000 0.39200 0.00079 0.39279 H 19 0.10686 0.00000 0.39222 0.00092 0.39314 H 20 0.11500 0.00000 0.38448 0.00052 0.38500 ======================================================================= * Total * -1.00000 7.99649 22.92800 0.07551 31.00000 Natural Population -------------------------------------------------------- Core 7.99649 ( 99.9561% of 8) Valence 22.92800 ( 99.6869% of 23) Natural Minimal Basis 30.92449 ( 99.7564% of 31) Natural Rydberg Basis 0.07551 ( 0.2436% of 31) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.56)2p( 1.78) C 2 [core]2S( 0.50)2p( 1.88)3p( 0.01) C 3 [core]2S( 0.47)2p( 1.66)3p( 0.01) C 4 [core]2S( 0.47)2p( 1.83)3p( 0.01) C 5 [core]2S( 0.47)2p( 1.83)3p( 0.01) C 6 [core]2S( 0.47)2p( 1.66)3p( 0.01) C 7 [core]2S( 0.50)2p( 1.88)3p( 0.01) C 8 [core]2S( 0.56)2p( 1.78) H 9 1S( 0.39) H 10 1S( 0.39) H 11 1S( 0.38) H 12 1S( 0.38) H 13 1S( 0.39) H 14 1S( 0.38) H 15 1S( 0.38) H 16 1S( 0.39) H 17 1S( 0.38) H 18 1S( 0.39) H 19 1S( 0.39) H 20 1S( 0.38) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 30.22473 0.77527 8 21 0 2 2 2 0.04 2(2) 0.90 30.01372 0.98628 8 22 0 1 2 2 0.04 3(3) 0.90 29.75051 1.24949 8 23 0 0 2 2 0.01 4(4) 0.90 29.96153 1.03847 8 22 0 1 2 2 0.04 5(5) 0.90 29.75051 1.24949 8 23 0 0 2 2 0.01 6(6) 0.90 29.96153 1.03847 8 22 0 1 2 2 0.04 7(7) 0.90 29.75051 1.24949 8 23 0 0 2 2 0.01 8(8) 0.90 29.96153 1.03847 8 22 0 1 2 2 0.04 9(9) 0.90 29.75051 1.24949 8 23 0 0 2 2 0.01 10(1) 0.80 29.71111 1.28889 8 23 0 0 2 4 0.04 11(2) 0.80 29.73082 1.26918 8 23 0 0 2 3 0.04 12(3) 0.80 29.75051 1.24949 8 23 0 0 2 2 0.01 13(4) 0.80 30.17044 0.82956 8 23 0 0 1 2 0.04 14(5) 0.80 29.96153 1.03847 8 22 0 1 2 2 0.04 15(6) 0.80 29.75051 1.24949 8 23 0 0 2 2 0.01 16(7) 0.80 30.17044 0.82956 8 23 0 0 1 2 0.04 17(8) 0.80 29.96153 1.03847 8 22 0 1 2 2 0.04 18(9) 0.80 29.75051 1.24949 8 23 0 0 2 2 0.01 19(1) 0.70 30.27737 0.72263 8 21 0 2 0 2 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99650 ( 99.956% of 8) Valence Lewis 22.28086 ( 96.873% of 23) ================== ============================ Total Lewis 30.27737 ( 97.669% of 31) ----------------------------------------------------- Valence non-Lewis 0.66562 ( 2.147% of 31) Rydberg non-Lewis 0.05702 ( 0.184% of 31) ================== ============================ Total non-Lewis 0.72263 ( 2.331% of 31) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99436) BD ( 1) C 1 - C 2 ( 50.06%) 0.7075* C 1 s( 28.41%)p 2.52( 71.55%)d 0.00( 0.04%) 0.0003 0.5329 -0.0142 0.0001 -0.1566 -0.0068 -0.6089 -0.0114 0.5657 0.0033 0.0042 -0.0050 -0.0169 -0.0087 0.0030 ( 49.94%) 0.7067* C 2 s( 32.29%)p 2.10( 67.69%)d 0.00( 0.03%) -0.0001 0.5682 -0.0040 -0.0008 0.1674 -0.0075 0.6033 0.0012 -0.5333 -0.0201 0.0037 -0.0065 -0.0125 -0.0079 0.0002 2. (0.99533) BD ( 1) C 1 - H 18 ( 61.15%) 0.7820* C 1 s( 23.63%)p 3.23( 76.31%)d 0.00( 0.07%) 0.0000 0.4861 0.0033 -0.0001 0.2971 0.0035 -0.3444 0.0113 -0.7457 -0.0006 -0.0054 -0.0129 0.0159 -0.0009 0.0150 ( 38.85%) 0.6233* H 18 s(100.00%) 1.0000 -0.0000 3. (0.99498) BD ( 1) C 1 - H 19 ( 61.18%) 0.7822* C 1 s( 23.69%)p 3.22( 76.24%)d 0.00( 0.07%) 0.0000 -0.4867 -0.0032 0.0001 0.7287 -0.0081 -0.4461 -0.0074 0.1793 0.0039 0.0186 -0.0082 0.0042 -0.0101 0.0119 ( 38.82%) 0.6230* H 19 s(100.00%) -1.0000 -0.0001 4. (0.99595) BD ( 1) C 1 - H 20 ( 61.63%) 0.7851* C 1 s( 24.28%)p 3.12( 75.66%)d 0.00( 0.06%) -0.0000 0.4928 0.0045 -0.0000 0.5959 -0.0045 0.5572 0.0041 0.3011 -0.0150 0.0187 0.0099 0.0093 0.0013 -0.0080 ( 38.37%) 0.6194* H 20 s(100.00%) 1.0000 0.0013 5. (0.99137) BD ( 1) C 2 - C 3 ( 49.45%) 0.7032* C 2 s( 38.67%)p 1.58( 61.29%)d 0.00( 0.04%) 0.0001 0.6217 -0.0126 0.0029 0.3388 0.0087 -0.0571 0.0007 0.7028 0.0290 -0.0045 0.0121 0.0001 0.0040 0.0140 ( 50.55%) 0.7110* C 3 s( 36.57%)p 1.73( 63.40%)d 0.00( 0.04%) -0.0001 0.6046 -0.0136 -0.0008 -0.2814 -0.0064 -0.0064 0.0103 -0.7444 -0.0210 0.0004 0.0124 0.0003 0.0021 0.0140 6. (0.98885) BD ( 1) C 2 - H 17 ( 62.23%) 0.7889* C 2 s( 29.08%)p 2.44( 70.87%)d 0.00( 0.05%) 0.0004 -0.5389 -0.0219 0.0002 0.5696 -0.0008 0.5681 -0.0126 0.2476 0.0022 -0.0165 -0.0063 -0.0089 -0.0005 0.0095 ( 37.77%) 0.6146* H 17 s(100.00%) -1.0000 -0.0061 7. (0.98874) BD ( 1) C 3 - C 4 ( 49.94%) 0.7067* C 3 s( 37.38%)p 1.67( 62.59%)d 0.00( 0.03%) -0.0000 0.6113 -0.0110 0.0011 -0.0979 0.0099 -0.5712 0.0018 0.5376 0.0293 0.0054 -0.0032 -0.0151 -0.0081 0.0023 ( 50.06%) 0.7075* C 4 s( 37.89%)p 1.64( 62.08%)d 0.00( 0.03%) -0.0000 0.6155 -0.0079 0.0018 0.1823 0.0122 0.4716 0.0270 -0.6035 -0.0028 0.0014 -0.0051 -0.0141 -0.0041 0.0069 8. (0.95575) BD ( 2) C 3 - C 4 ( 37.29%) 0.6106* C 3 s( 0.04%)p99.99( 99.87%)d 2.67( 0.10%) -0.0000 -0.0185 0.0043 0.0012 0.8240 -0.0068 -0.4644 0.0138 -0.3222 -0.0011 -0.0154 0.0209 -0.0050 -0.0149 -0.0071 ( 62.71%) 0.7919* C 4 s( 0.11%)p99.99( 99.86%)d 0.25( 0.03%) 0.0000 -0.0328 0.0053 0.0004 0.8676 -0.0215 -0.4744 0.0116 -0.1421 0.0047 0.0062 -0.0115 0.0050 0.0065 0.0062 9. (0.98632) BD ( 1) C 3 - H 16 ( 61.31%) 0.7830* C 3 s( 26.06%)p 2.84( 73.89%)d 0.00( 0.05%) -0.0005 0.5100 0.0219 -0.0005 0.4807 -0.0085 0.6755 -0.0200 0.2260 0.0007 0.0189 0.0053 0.0073 -0.0064 -0.0073 ( 38.69%) 0.6220* H 16 s(100.00%) 1.0000 0.0025 10. (0.98913) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 37.47%)p 1.67( 62.50%)d 0.00( 0.04%) -0.0001 0.6120 -0.0111 0.0009 -0.3650 -0.0086 -0.6997 -0.0222 -0.0340 0.0219 0.0123 0.0008 0.0023 -0.0087 -0.0109 ( 50.00%) 0.7071* C 5 s( 37.47%)p 1.67( 62.50%)d 0.00( 0.04%) -0.0001 0.6120 -0.0111 0.0009 0.3650 0.0086 0.6997 0.0222 -0.0340 0.0219 0.0123 -0.0008 -0.0023 -0.0087 -0.0109 11. (0.98574) BD ( 1) C 4 - H 15 ( 61.61%) 0.7849* C 4 s( 24.58%)p 3.07( 75.37%)d 0.00( 0.05%) -0.0005 0.4952 0.0234 -0.0003 0.2819 -0.0064 0.2473 -0.0051 0.7828 -0.0169 0.0030 0.0083 0.0105 -0.0002 0.0165 ( 38.39%) 0.6196* H 15 s(100.00%) 1.0000 0.0036 12. (0.98874) BD ( 1) C 5 - C 6 ( 50.06%) 0.7075* C 5 s( 37.89%)p 1.64( 62.08%)d 0.00( 0.03%) -0.0000 0.6155 -0.0079 0.0018 -0.1823 -0.0122 -0.4716 -0.0270 -0.6035 -0.0028 0.0014 0.0051 0.0141 -0.0041 0.0069 ( 49.94%) 0.7067* C 6 s( 37.38%)p 1.67( 62.59%)d 0.00( 0.03%) -0.0000 0.6113 -0.0110 0.0011 0.0979 -0.0099 0.5712 -0.0018 0.5376 0.0293 0.0054 0.0032 0.0151 -0.0081 0.0023 13. (0.95575) BD ( 2) C 5 - C 6 ( 62.71%) 0.7919* C 5 s( 0.11%)p99.99( 99.86%)d 0.25( 0.03%) -0.0000 0.0328 -0.0053 -0.0004 0.8676 -0.0215 -0.4744 0.0116 0.1421 -0.0047 -0.0062 -0.0115 0.0050 -0.0065 -0.0062 ( 37.29%) 0.6106* C 6 s( 0.04%)p99.99( 99.87%)d 2.67( 0.10%) 0.0000 0.0185 -0.0043 -0.0012 0.8240 -0.0068 -0.4644 0.0138 0.3222 0.0011 0.0154 0.0209 -0.0050 0.0149 0.0071 14. (0.98574) BD ( 1) C 5 - H 14 ( 61.61%) 0.7849* C 5 s( 24.58%)p 3.07( 75.37%)d 0.00( 0.05%) -0.0005 0.4952 0.0234 -0.0003 -0.2819 0.0064 -0.2473 0.0051 0.7828 -0.0169 0.0030 -0.0083 -0.0105 -0.0002 0.0165 ( 38.39%) 0.6196* H 14 s(100.00%) 1.0000 0.0036 15. (0.99137) BD ( 1) C 6 - C 7 ( 50.55%) 0.7110* C 6 s( 36.57%)p 1.73( 63.40%)d 0.00( 0.04%) -0.0001 0.6046 -0.0136 -0.0008 0.2814 0.0064 0.0064 -0.0103 -0.7444 -0.0210 0.0004 -0.0124 -0.0003 0.0021 0.0140 ( 49.45%) 0.7032* C 7 s( 38.67%)p 1.58( 61.29%)d 0.00( 0.04%) 0.0001 0.6217 -0.0126 0.0029 -0.3388 -0.0087 0.0571 -0.0007 0.7028 0.0290 -0.0045 -0.0121 -0.0001 0.0040 0.0140 16. (0.98632) BD ( 1) C 6 - H 13 ( 61.31%) 0.7830* C 6 s( 26.06%)p 2.84( 73.89%)d 0.00( 0.05%) -0.0005 0.5100 0.0219 -0.0005 -0.4807 0.0085 -0.6755 0.0200 0.2260 0.0007 0.0189 -0.0053 -0.0073 -0.0064 -0.0073 ( 38.69%) 0.6220* H 13 s(100.00%) 1.0000 0.0025 17. (0.99436) BD ( 1) C 7 - C 8 ( 49.94%) 0.7067* C 7 s( 32.29%)p 2.10( 67.69%)d 0.00( 0.03%) -0.0001 0.5682 -0.0040 -0.0008 -0.1674 0.0075 -0.6033 -0.0012 -0.5333 -0.0201 0.0037 0.0065 0.0125 -0.0079 0.0002 ( 50.06%) 0.7075* C 8 s( 28.41%)p 2.52( 71.55%)d 0.00( 0.04%) 0.0003 0.5329 -0.0142 0.0001 0.1566 0.0068 0.6089 0.0114 0.5657 0.0033 0.0042 0.0050 0.0169 -0.0087 0.0030 18. (0.98885) BD ( 1) C 7 - H 12 ( 62.23%) 0.7889* C 7 s( 29.08%)p 2.44( 70.87%)d 0.00( 0.05%) -0.0004 0.5389 0.0219 -0.0002 0.5696 -0.0008 0.5681 -0.0126 -0.2476 -0.0022 0.0165 -0.0063 -0.0089 0.0005 -0.0095 ( 37.77%) 0.6146* H 12 s(100.00%) 1.0000 0.0061 19. (0.99533) BD ( 1) C 8 - H 9 ( 61.15%) 0.7820* C 8 s( 23.63%)p 3.23( 76.31%)d 0.00( 0.07%) 0.0000 0.4861 0.0033 -0.0001 -0.2971 -0.0035 0.3444 -0.0113 -0.7457 -0.0006 -0.0054 0.0129 -0.0159 -0.0009 0.0150 ( 38.85%) 0.6233* H 9 s(100.00%) 1.0000 -0.0000 20. (0.99498) BD ( 1) C 8 - H 10 ( 61.18%) 0.7822* C 8 s( 23.69%)p 3.22( 76.24%)d 0.00( 0.07%) -0.0000 0.4867 0.0032 -0.0001 0.7287 -0.0081 -0.4461 -0.0074 -0.1793 -0.0039 -0.0186 -0.0082 0.0042 0.0101 -0.0119 ( 38.82%) 0.6230* H 10 s(100.00%) 1.0000 0.0001 21. (0.99595) BD ( 1) C 8 - H 11 ( 61.63%) 0.7851* C 8 s( 24.28%)p 3.12( 75.66%)d 0.00( 0.06%) -0.0000 0.4928 0.0045 -0.0000 -0.5959 0.0045 -0.5572 -0.0041 0.3011 -0.0150 0.0187 -0.0099 -0.0093 0.0013 -0.0080 ( 38.37%) 0.6194* H 11 s(100.00%) 1.0000 0.0013 22. (0.99972) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 23. (0.99955) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0006 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 24. (0.99948) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 -0.0000 0.0003 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 25. (0.99951) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 26. (0.99951) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 27. (0.99948) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 -0.0003 0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 28. (0.99955) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0006 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 29. (0.99972) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 -0.0002 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 30. (0.76848) LP ( 1) C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0004 0.0015 0.0065 0.0004 0.7290 -0.0289 -0.5553 0.0250 -0.3979 0.0139 -0.0027 0.0056 -0.0075 0.0059 -0.0083 31. (0.76848) LP ( 1) C 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0004 0.0015 0.0065 0.0004 -0.7290 0.0289 0.5553 -0.0250 -0.3979 0.0139 -0.0027 -0.0056 0.0075 0.0059 -0.0083 32. (0.00142) RY*( 1) C 1 s( 0.53%)p99.99( 92.16%)d13.70( 7.31%) 0.0000 -0.0038 0.0716 0.0139 -0.0105 -0.5495 -0.0075 -0.3525 -0.0142 -0.7036 0.1358 -0.0102 0.0601 -0.0564 -0.2185 33. (0.00061) RY*( 2) C 1 s( 0.05%)p99.99( 25.59%)d99.99( 74.36%) -0.0000 -0.0009 0.0226 -0.0060 0.0166 0.4371 -0.0137 -0.1373 -0.0053 -0.2133 -0.4030 0.5197 -0.1721 -0.3198 -0.4233 34. (0.00024) RY*( 3) C 1 s( 13.18%)p 6.40( 84.37%)d 0.19( 2.45%) -0.0000 -0.0068 0.3608 -0.0392 -0.0079 0.2314 -0.0160 0.7384 0.0156 -0.4943 0.1143 -0.1027 0.0183 0.0221 0.0094 35. (0.00001) RY*( 4) C 1 s( 9.58%)p 2.72( 26.03%)d 6.72( 64.39%) 36. (0.00000) RY*( 5) C 1 s( 45.11%)p 0.27( 12.02%)d 0.95( 42.87%) 37. (0.00000) RY*( 6) C 1 s( 91.78%)p 0.03( 2.75%)d 0.06( 5.47%) 38. (0.00001) RY*( 7) C 1 s( 0.10%)p99.99( 35.16%)d99.99( 64.74%) 39. (0.00000) RY*( 8) C 1 s( 0.01%)p99.99( 1.31%)d99.99( 98.68%) 40. (0.00001) RY*( 9) C 1 s( 0.04%)p99.99( 5.94%)d99.99( 94.02%) 41. (0.00000) RY*(10) C 1 s( 39.59%)p 0.38( 14.93%)d 1.15( 45.48%) 42. (0.00265) RY*( 1) C 2 s( 0.51%)p99.99( 98.16%)d 2.63( 1.33%) -0.0000 0.0045 0.0702 0.0108 0.0289 0.7595 -0.0234 -0.4336 -0.0088 -0.4639 0.0198 0.0402 -0.0203 0.0973 -0.0382 43. (0.00193) RY*( 2) C 2 s( 2.24%)p39.68( 88.86%)d 3.98( 8.91%) 0.0000 -0.0079 0.1480 0.0205 0.0056 0.4354 0.0196 0.8355 0.0057 -0.0223 0.1262 0.0739 0.2011 0.0353 -0.1612 44. (0.00115) RY*( 3) C 2 s( 7.20%)p12.44( 89.55%)d 0.45( 3.25%) -0.0000 0.0031 0.2682 0.0039 0.0054 -0.4350 -0.0032 0.1713 0.0339 -0.8220 -0.0996 0.1262 0.0047 0.0427 0.0695 45. (0.00028) RY*( 4) C 2 s( 7.06%)p 0.40( 2.86%)d12.75( 90.08%) 0.0000 -0.0011 0.2641 0.0295 -0.0061 -0.0250 0.0138 -0.0699 0.0047 0.1511 -0.2885 0.5733 -0.3406 -0.0716 -0.6064 46. (0.00015) RY*( 5) C 2 s( 59.27%)p 0.12( 7.30%)d 0.56( 33.44%) -0.0000 -0.0016 0.7685 -0.0450 0.0170 -0.0934 0.0160 -0.2015 0.0138 0.1513 0.4744 -0.2423 0.1674 -0.0171 -0.1492 47. (0.00006) RY*( 6) C 2 s( 37.10%)p 0.15( 5.40%)d 1.55( 57.51%) 48. (0.00003) RY*( 7) C 2 s( 10.65%)p 0.33( 3.51%)d 8.06( 85.84%) 49. (0.00001) RY*( 8) C 2 s( 6.26%)p 0.15( 0.92%)d14.82( 92.82%) 50. (0.00000) RY*( 9) C 2 s( 68.82%)p 0.04( 2.95%)d 0.41( 28.23%) 51. (0.00001) RY*(10) C 2 s( 0.85%)p 0.80( 0.68%)d99.99( 98.46%) 52. (0.00310) RY*( 1) C 3 s( 1.11%)p83.38( 92.19%)d 6.07( 6.71%) 0.0000 -0.0030 0.1049 0.0065 -0.0068 -0.4460 -0.0311 -0.8400 -0.0084 -0.1277 0.1758 -0.0522 0.1524 -0.0122 -0.1002 53. (0.00185) RY*( 2) C 3 s( 0.23%)p99.99( 79.55%)d87.64( 20.22%) 0.0000 -0.0044 0.0476 0.0051 0.0078 0.2878 0.0025 -0.2049 -0.0354 0.8182 0.1602 -0.2476 0.2476 0.0557 0.2254 54. (0.00139) RY*( 3) C 3 s( 0.18%)p99.99( 49.88%)d99.99( 49.94%) -0.0000 0.0033 0.0402 0.0114 0.0179 0.4498 -0.0154 -0.0674 0.0034 -0.5398 0.2522 -0.5231 0.2121 -0.0445 0.3395 55. (0.00073) RY*( 4) C 3 s( 0.17%)p99.99( 67.86%)d99.99( 31.97%) 0.0000 0.0007 0.0081 0.0401 -0.0065 0.6899 0.0054 -0.4469 -0.0073 -0.0538 -0.2740 0.3364 -0.2336 -0.1384 -0.2402 56. (0.00021) RY*( 5) C 3 s( 94.39%)p 0.02( 1.77%)d 0.04( 3.84%) 0.0000 0.0034 0.9715 -0.0006 -0.0202 0.0371 -0.0179 0.1221 -0.0025 -0.0253 0.0353 0.1616 0.0968 0.0393 -0.0125 57. (0.00007) RY*( 6) C 3 s( 1.41%)p 1.36( 1.92%)d68.50( 96.67%) 58. (0.00002) RY*( 7) C 3 s( 84.08%)p 0.00( 0.17%)d 0.19( 15.75%) 59. (0.00001) RY*( 8) C 3 s( 7.37%)p 0.25( 1.83%)d12.32( 90.80%) 60. (0.00000) RY*( 9) C 3 s( 2.66%)p 0.63( 1.67%)d36.00( 95.67%) 61. (0.00001) RY*(10) C 3 s( 8.37%)p 0.41( 3.42%)d10.54( 88.21%) 62. (0.00325) RY*( 1) C 4 s( 0.15%)p99.99( 95.07%)d31.89( 4.78%) 0.0000 0.0024 0.0364 -0.0130 -0.0116 -0.4831 -0.0045 -0.2707 -0.0255 -0.8020 -0.0024 0.1032 0.1028 0.0816 0.1410 63. (0.00262) RY*( 2) C 4 s( 0.27%)p99.99( 91.71%)d29.28( 8.01%) -0.0000 -0.0011 0.0520 0.0057 -0.0177 -0.8145 0.0201 0.2847 0.0034 0.4146 0.1387 -0.0132 -0.0619 0.2376 0.0211 64. (0.00140) RY*( 3) C 4 s( 0.76%)p99.99( 96.97%)d 3.00( 2.27%) 0.0000 0.0014 0.0857 0.0155 -0.0221 0.1609 -0.0304 0.8940 0.0122 -0.3782 0.0851 0.0304 0.0687 0.0945 -0.0305 65. (0.00053) RY*( 4) C 4 s( 7.61%)p 1.08( 8.24%)d11.06( 84.15%) 0.0000 -0.0002 0.2758 -0.0037 -0.0085 0.2245 0.0040 -0.1768 -0.0111 0.0222 0.5456 -0.2951 0.2611 0.5997 0.1701 66. (0.00018) RY*( 5) C 4 s( 81.13%)p 0.01( 0.71%)d 0.22( 18.16%) 0.0000 -0.0013 0.8926 0.1211 -0.0042 -0.0340 -0.0010 -0.0507 -0.0227 0.0530 -0.0148 0.2181 0.1054 -0.2797 -0.2110 67. (0.00011) RY*( 6) C 4 s( 9.72%)p 0.07( 0.64%)d 9.22( 89.64%) 0.0000 -0.0011 0.3081 -0.0478 -0.0141 0.0441 -0.0181 0.0434 0.0026 -0.0450 -0.2444 -0.3351 -0.6249 0.0217 0.5774 68. (0.00004) RY*( 7) C 4 s( 48.81%)p 0.01( 0.71%)d 1.03( 50.48%) 69. (0.00001) RY*( 8) C 4 s( 29.07%)p 0.01( 0.26%)d 2.43( 70.67%) 70. (0.00000) RY*( 9) C 4 s( 1.88%)p 1.22( 2.29%)d50.99( 95.83%) 71. (0.00001) RY*(10) C 4 s( 20.54%)p 0.17( 3.59%)d 3.69( 75.87%) 72. (0.00325) RY*( 1) C 5 s( 0.15%)p99.99( 95.07%)d31.89( 4.78%) -0.0000 0.0024 0.0364 -0.0130 0.0116 0.4831 0.0045 0.2707 -0.0255 -0.8020 -0.0024 -0.1032 -0.1028 0.0816 0.1410 73. (0.00262) RY*( 2) C 5 s( 0.27%)p99.99( 91.71%)d29.28( 8.01%) 0.0000 -0.0011 0.0520 0.0057 0.0177 0.8145 -0.0201 -0.2847 0.0034 0.4146 0.1387 0.0132 0.0619 0.2376 0.0211 74. (0.00140) RY*( 3) C 5 s( 0.76%)p99.99( 96.97%)d 3.00( 2.27%) -0.0000 0.0014 0.0857 0.0155 0.0221 -0.1609 0.0304 -0.8940 0.0122 -0.3782 0.0851 -0.0304 -0.0687 0.0945 -0.0305 75. (0.00053) RY*( 4) C 5 s( 7.61%)p 1.08( 8.24%)d11.06( 84.15%) -0.0000 -0.0002 0.2758 -0.0037 0.0085 -0.2245 -0.0040 0.1768 -0.0111 0.0222 0.5456 0.2951 -0.2611 0.5997 0.1701 76. (0.00018) RY*( 5) C 5 s( 81.13%)p 0.01( 0.71%)d 0.22( 18.16%) -0.0000 -0.0013 0.8926 0.1211 0.0042 0.0340 0.0010 0.0507 -0.0227 0.0530 -0.0148 -0.2181 -0.1054 -0.2797 -0.2110 77. (0.00011) RY*( 6) C 5 s( 9.72%)p 0.07( 0.64%)d 9.22( 89.64%) -0.0000 -0.0011 0.3081 -0.0478 0.0141 -0.0441 0.0181 -0.0434 0.0026 -0.0450 -0.2444 0.3351 0.6249 0.0217 0.5774 78. (0.00004) RY*( 7) C 5 s( 48.81%)p 0.01( 0.71%)d 1.03( 50.48%) 79. (0.00001) RY*( 8) C 5 s( 29.07%)p 0.01( 0.26%)d 2.43( 70.67%) 80. (0.00000) RY*( 9) C 5 s( 1.88%)p 1.22( 2.29%)d50.99( 95.83%) 81. (0.00001) RY*(10) C 5 s( 20.54%)p 0.17( 3.59%)d 3.69( 75.87%) 82. (0.00310) RY*( 1) C 6 s( 1.11%)p83.38( 92.19%)d 6.07( 6.71%) -0.0000 -0.0030 0.1049 0.0065 0.0068 0.4460 0.0311 0.8400 -0.0084 -0.1277 0.1758 0.0522 -0.1524 -0.0122 -0.1002 83. (0.00185) RY*( 2) C 6 s( 0.23%)p99.99( 79.55%)d87.64( 20.22%) -0.0000 -0.0044 0.0476 0.0051 -0.0078 -0.2878 -0.0025 0.2049 -0.0354 0.8182 0.1602 0.2476 -0.2476 0.0557 0.2254 84. (0.00139) RY*( 3) C 6 s( 0.18%)p99.99( 49.88%)d99.99( 49.94%) 0.0000 0.0033 0.0402 0.0114 -0.0179 -0.4498 0.0154 0.0674 0.0034 -0.5398 0.2522 0.5231 -0.2121 -0.0445 0.3395 85. (0.00073) RY*( 4) C 6 s( 0.17%)p99.99( 67.86%)d99.99( 31.97%) -0.0000 0.0007 0.0081 0.0401 0.0065 -0.6899 -0.0054 0.4469 -0.0073 -0.0538 -0.2740 -0.3364 0.2336 -0.1384 -0.2402 86. (0.00021) RY*( 5) C 6 s( 94.39%)p 0.02( 1.77%)d 0.04( 3.84%) -0.0000 0.0034 0.9715 -0.0006 0.0202 -0.0371 0.0179 -0.1221 -0.0025 -0.0253 0.0353 -0.1616 -0.0968 0.0393 -0.0125 87. (0.00007) RY*( 6) C 6 s( 1.41%)p 1.36( 1.92%)d68.50( 96.67%) 88. (0.00002) RY*( 7) C 6 s( 84.08%)p 0.00( 0.17%)d 0.19( 15.75%) 89. (0.00001) RY*( 8) C 6 s( 7.37%)p 0.25( 1.83%)d12.32( 90.80%) 90. (0.00000) RY*( 9) C 6 s( 2.66%)p 0.63( 1.67%)d36.00( 95.67%) 91. (0.00001) RY*(10) C 6 s( 8.37%)p 0.41( 3.42%)d10.54( 88.21%) 92. (0.00265) RY*( 1) C 7 s( 0.51%)p99.99( 98.16%)d 2.63( 1.33%) -0.0000 0.0045 0.0702 0.0108 -0.0289 -0.7595 0.0234 0.4336 -0.0088 -0.4639 0.0198 -0.0402 0.0203 0.0973 -0.0382 93. (0.00193) RY*( 2) C 7 s( 2.24%)p39.68( 88.86%)d 3.98( 8.91%) 0.0000 -0.0079 0.1480 0.0205 -0.0056 -0.4354 -0.0196 -0.8355 0.0057 -0.0223 0.1262 -0.0739 -0.2011 0.0353 -0.1612 94. (0.00115) RY*( 3) C 7 s( 7.20%)p12.44( 89.55%)d 0.45( 3.25%) -0.0000 0.0031 0.2682 0.0039 -0.0054 0.4350 0.0032 -0.1713 0.0339 -0.8220 -0.0996 -0.1262 -0.0047 0.0427 0.0695 95. (0.00028) RY*( 4) C 7 s( 7.06%)p 0.40( 2.86%)d12.75( 90.08%) 0.0000 -0.0011 0.2641 0.0295 0.0061 0.0250 -0.0138 0.0699 0.0047 0.1511 -0.2885 -0.5733 0.3406 -0.0716 -0.6064 96. (0.00015) RY*( 5) C 7 s( 59.27%)p 0.12( 7.30%)d 0.56( 33.44%) -0.0000 -0.0016 0.7685 -0.0450 -0.0170 0.0934 -0.0160 0.2015 0.0138 0.1513 0.4744 0.2423 -0.1674 -0.0171 -0.1492 97. (0.00006) RY*( 6) C 7 s( 37.10%)p 0.15( 5.40%)d 1.55( 57.51%) 98. (0.00003) RY*( 7) C 7 s( 10.65%)p 0.33( 3.51%)d 8.06( 85.84%) 99. (0.00001) RY*( 8) C 7 s( 6.26%)p 0.15( 0.92%)d14.82( 92.82%) 100. (0.00000) RY*( 9) C 7 s( 68.82%)p 0.04( 2.95%)d 0.41( 28.23%) 101. (0.00001) RY*(10) C 7 s( 0.85%)p 0.80( 0.68%)d99.99( 98.46%) 102. (0.00142) RY*( 1) C 8 s( 0.53%)p99.99( 92.16%)d13.70( 7.31%) 0.0000 -0.0038 0.0716 0.0139 0.0105 0.5495 0.0075 0.3525 -0.0142 -0.7036 0.1358 0.0102 -0.0601 -0.0564 -0.2185 103. (0.00061) RY*( 2) C 8 s( 0.05%)p99.99( 25.59%)d99.99( 74.36%) -0.0000 -0.0009 0.0226 -0.0060 -0.0166 -0.4371 0.0137 0.1373 -0.0053 -0.2133 -0.4030 -0.5197 0.1721 -0.3198 -0.4233 104. (0.00024) RY*( 3) C 8 s( 13.18%)p 6.40( 84.37%)d 0.19( 2.45%) -0.0000 -0.0068 0.3608 -0.0392 0.0079 -0.2314 0.0160 -0.7384 0.0156 -0.4943 0.1143 0.1027 -0.0183 0.0221 0.0094 105. (0.00001) RY*( 4) C 8 s( 9.58%)p 2.72( 26.03%)d 6.72( 64.39%) 106. (0.00000) RY*( 5) C 8 s( 45.11%)p 0.27( 12.02%)d 0.95( 42.87%) 107. (0.00000) RY*( 6) C 8 s( 91.78%)p 0.03( 2.75%)d 0.06( 5.47%) 108. (0.00001) RY*( 7) C 8 s( 0.10%)p99.99( 35.16%)d99.99( 64.74%) 109. (0.00000) RY*( 8) C 8 s( 0.01%)p99.99( 1.31%)d99.99( 98.68%) 110. (0.00001) RY*( 9) C 8 s( 0.04%)p99.99( 5.94%)d99.99( 94.02%) 111. (0.00000) RY*(10) C 8 s( 39.59%)p 0.38( 14.93%)d 1.15( 45.48%) 112. (0.00079) RY*( 1) H 9 s(100.00%) 0.0000 1.0000 113. (0.00092) RY*( 1) H 10 s(100.00%) -0.0001 1.0000 114. (0.00052) RY*( 1) H 11 s(100.00%) -0.0013 1.0000 115. (0.00062) RY*( 1) H 12 s(100.00%) -0.0061 1.0000 116. (0.00075) RY*( 1) H 13 s(100.00%) -0.0025 1.0000 117. (0.00077) RY*( 1) H 14 s(100.00%) -0.0036 1.0000 118. (0.00077) RY*( 1) H 15 s(100.00%) -0.0036 1.0000 119. (0.00075) RY*( 1) H 16 s(100.00%) -0.0025 1.0000 120. (0.00062) RY*( 1) H 17 s(100.00%) -0.0061 1.0000 121. (0.00079) RY*( 1) H 18 s(100.00%) 0.0000 1.0000 122. (0.00092) RY*( 1) H 19 s(100.00%) -0.0001 1.0000 123. (0.00052) RY*( 1) H 20 s(100.00%) -0.0013 1.0000 124. (0.00391) BD*( 1) C 1 - C 2 ( 49.94%) 0.7067* C 1 s( 28.41%)p 2.52( 71.55%)d 0.00( 0.04%) -0.0003 -0.5329 0.0142 -0.0001 0.1566 0.0068 0.6089 0.0114 -0.5657 -0.0033 -0.0042 0.0050 0.0169 0.0087 -0.0030 ( 50.06%) -0.7075* C 2 s( 32.29%)p 2.10( 67.69%)d 0.00( 0.03%) 0.0001 -0.5682 0.0040 0.0008 -0.1674 0.0075 -0.6033 -0.0012 0.5333 0.0201 -0.0037 0.0065 0.0125 0.0079 -0.0002 125. (0.00877) BD*( 1) C 1 - H 18 ( 38.85%) 0.6233* C 1 s( 23.63%)p 3.23( 76.31%)d 0.00( 0.07%) -0.0000 -0.4861 -0.0033 0.0001 -0.2971 -0.0035 0.3444 -0.0113 0.7457 0.0006 0.0054 0.0129 -0.0159 0.0009 -0.0150 ( 61.15%) -0.7820* H 18 s(100.00%) -1.0000 0.0000 126. (0.00980) BD*( 1) C 1 - H 19 ( 38.82%) 0.6230* C 1 s( 23.69%)p 3.22( 76.24%)d 0.00( 0.07%) -0.0000 0.4867 0.0032 -0.0001 -0.7287 0.0081 0.4461 0.0074 -0.1793 -0.0039 -0.0186 0.0082 -0.0042 0.0101 -0.0119 ( 61.18%) -0.7822* H 19 s(100.00%) 1.0000 0.0001 127. (0.00385) BD*( 1) C 1 - H 20 ( 38.37%) 0.6194* C 1 s( 24.28%)p 3.12( 75.66%)d 0.00( 0.06%) 0.0000 -0.4928 -0.0045 0.0000 -0.5959 0.0045 -0.5572 -0.0041 -0.3011 0.0150 -0.0187 -0.0099 -0.0093 -0.0013 0.0080 ( 61.63%) -0.7851* H 20 s(100.00%) -1.0000 -0.0013 128. (0.00917) BD*( 1) C 2 - C 3 ( 50.55%) 0.7110* C 2 s( 38.67%)p 1.58( 61.29%)d 0.00( 0.04%) 0.0001 0.6217 -0.0126 0.0029 0.3388 0.0087 -0.0571 0.0007 0.7028 0.0290 -0.0045 0.0121 0.0001 0.0040 0.0140 ( 49.45%) -0.7032* C 3 s( 36.57%)p 1.73( 63.40%)d 0.00( 0.04%) -0.0001 0.6046 -0.0136 -0.0008 -0.2814 -0.0064 -0.0064 0.0103 -0.7444 -0.0210 0.0004 0.0124 0.0003 0.0021 0.0140 129. (0.00930) BD*( 1) C 2 - H 17 ( 37.77%) 0.6146* C 2 s( 29.08%)p 2.44( 70.87%)d 0.00( 0.05%) -0.0004 0.5389 0.0219 -0.0002 -0.5696 0.0008 -0.5681 0.0126 -0.2476 -0.0022 0.0165 0.0063 0.0089 0.0005 -0.0095 ( 62.23%) -0.7889* H 17 s(100.00%) 1.0000 0.0061 130. (0.01167) BD*( 1) C 3 - C 4 ( 50.06%) 0.7075* C 3 s( 37.38%)p 1.67( 62.59%)d 0.00( 0.03%) -0.0000 0.6113 -0.0110 0.0011 -0.0979 0.0099 -0.5712 0.0018 0.5376 0.0293 0.0054 -0.0032 -0.0151 -0.0081 0.0023 ( 49.94%) -0.7067* C 4 s( 37.89%)p 1.64( 62.08%)d 0.00( 0.03%) -0.0000 0.6155 -0.0079 0.0018 0.1823 0.0122 0.4716 0.0270 -0.6035 -0.0028 0.0014 -0.0051 -0.0141 -0.0041 0.0069 131. (0.25097) BD*( 2) C 3 - C 4 ( 62.71%) 0.7919* C 3 s( 0.04%)p99.99( 99.87%)d 2.67( 0.10%) -0.0000 -0.0185 0.0043 0.0012 0.8240 -0.0068 -0.4644 0.0138 -0.3222 -0.0011 -0.0154 0.0209 -0.0050 -0.0149 -0.0071 ( 37.29%) -0.6106* C 4 s( 0.11%)p99.99( 99.86%)d 0.25( 0.03%) 0.0000 -0.0328 0.0053 0.0004 0.8676 -0.0215 -0.4744 0.0116 -0.1421 0.0047 0.0062 -0.0115 0.0050 0.0065 0.0062 132. (0.01086) BD*( 1) C 3 - H 16 ( 38.69%) 0.6220* C 3 s( 26.06%)p 2.84( 73.89%)d 0.00( 0.05%) 0.0005 -0.5100 -0.0219 0.0005 -0.4807 0.0085 -0.6755 0.0200 -0.2260 -0.0007 -0.0189 -0.0053 -0.0073 0.0064 0.0073 ( 61.31%) -0.7830* H 16 s(100.00%) -1.0000 -0.0025 133. (0.01102) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 37.47%)p 1.67( 62.50%)d 0.00( 0.04%) -0.0001 0.6120 -0.0111 0.0009 -0.3650 -0.0086 -0.6997 -0.0222 -0.0340 0.0219 0.0123 0.0008 0.0023 -0.0087 -0.0109 ( 50.00%) -0.7071* C 5 s( 37.47%)p 1.67( 62.50%)d 0.00( 0.04%) -0.0001 0.6120 -0.0111 0.0009 0.3650 0.0086 0.6997 0.0222 -0.0340 0.0219 0.0123 -0.0008 -0.0023 -0.0087 -0.0109 134. (0.00901) BD*( 1) C 4 - H 15 ( 38.39%) 0.6196* C 4 s( 24.58%)p 3.07( 75.37%)d 0.00( 0.05%) 0.0005 -0.4952 -0.0234 0.0003 -0.2819 0.0064 -0.2473 0.0051 -0.7828 0.0169 -0.0030 -0.0083 -0.0105 0.0002 -0.0165 ( 61.61%) -0.7849* H 15 s(100.00%) -1.0000 -0.0036 135. (0.01167) BD*( 1) C 5 - C 6 ( 49.94%) 0.7067* C 5 s( 37.89%)p 1.64( 62.08%)d 0.00( 0.03%) 0.0000 -0.6155 0.0079 -0.0018 0.1823 0.0122 0.4716 0.0270 0.6035 0.0028 -0.0014 -0.0051 -0.0141 0.0041 -0.0069 ( 50.06%) -0.7075* C 6 s( 37.38%)p 1.67( 62.59%)d 0.00( 0.03%) 0.0000 -0.6113 0.0110 -0.0011 -0.0979 0.0099 -0.5712 0.0018 -0.5376 -0.0293 -0.0054 -0.0032 -0.0151 0.0081 -0.0023 136. (0.25097) BD*( 2) C 5 - C 6 ( 37.29%) 0.6106* C 5 s( 0.11%)p99.99( 99.86%)d 0.25( 0.03%) 0.0000 -0.0328 0.0053 0.0004 -0.8676 0.0215 0.4744 -0.0116 -0.1421 0.0047 0.0062 0.0115 -0.0050 0.0065 0.0062 ( 62.71%) -0.7919* C 6 s( 0.04%)p99.99( 99.87%)d 2.67( 0.10%) -0.0000 -0.0185 0.0043 0.0012 -0.8240 0.0068 0.4644 -0.0138 -0.3222 -0.0011 -0.0154 -0.0209 0.0050 -0.0149 -0.0071 137. (0.00901) BD*( 1) C 5 - H 14 ( 38.39%) 0.6196* C 5 s( 24.58%)p 3.07( 75.37%)d 0.00( 0.05%) 0.0005 -0.4952 -0.0234 0.0003 0.2819 -0.0064 0.2473 -0.0051 -0.7828 0.0169 -0.0030 0.0083 0.0105 0.0002 -0.0165 ( 61.61%) -0.7849* H 14 s(100.00%) -1.0000 -0.0036 138. (0.00917) BD*( 1) C 6 - C 7 ( 49.45%) 0.7032* C 6 s( 36.57%)p 1.73( 63.40%)d 0.00( 0.04%) 0.0001 -0.6046 0.0136 0.0008 -0.2814 -0.0064 -0.0064 0.0103 0.7444 0.0210 -0.0004 0.0124 0.0003 -0.0021 -0.0140 ( 50.55%) -0.7110* C 7 s( 38.67%)p 1.58( 61.29%)d 0.00( 0.04%) -0.0001 -0.6217 0.0126 -0.0029 0.3388 0.0087 -0.0571 0.0007 -0.7028 -0.0290 0.0045 0.0121 0.0001 -0.0040 -0.0140 139. (0.01086) BD*( 1) C 6 - H 13 ( 38.69%) 0.6220* C 6 s( 26.06%)p 2.84( 73.89%)d 0.00( 0.05%) 0.0005 -0.5100 -0.0219 0.0005 0.4807 -0.0085 0.6755 -0.0200 -0.2260 -0.0007 -0.0189 0.0053 0.0073 0.0064 0.0073 ( 61.31%) -0.7830* H 13 s(100.00%) -1.0000 -0.0025 140. (0.00391) BD*( 1) C 7 - C 8 ( 50.06%) 0.7075* C 7 s( 32.29%)p 2.10( 67.69%)d 0.00( 0.03%) -0.0001 0.5682 -0.0040 -0.0008 -0.1674 0.0075 -0.6033 -0.0012 -0.5333 -0.0201 0.0037 0.0065 0.0125 -0.0079 0.0002 ( 49.94%) -0.7067* C 8 s( 28.41%)p 2.52( 71.55%)d 0.00( 0.04%) 0.0003 0.5329 -0.0142 0.0001 0.1566 0.0068 0.6089 0.0114 0.5657 0.0033 0.0042 0.0050 0.0169 -0.0087 0.0030 141. (0.00930) BD*( 1) C 7 - H 12 ( 37.77%) 0.6146* C 7 s( 29.08%)p 2.44( 70.87%)d 0.00( 0.05%) 0.0004 -0.5389 -0.0219 0.0002 -0.5696 0.0008 -0.5681 0.0126 0.2476 0.0022 -0.0165 0.0063 0.0089 -0.0005 0.0095 ( 62.23%) -0.7889* H 12 s(100.00%) -1.0000 -0.0061 142. (0.00877) BD*( 1) C 8 - H 9 ( 38.85%) 0.6233* C 8 s( 23.63%)p 3.23( 76.31%)d 0.00( 0.07%) -0.0000 -0.4861 -0.0033 0.0001 0.2971 0.0035 -0.3444 0.0113 0.7457 0.0006 0.0054 -0.0129 0.0159 0.0009 -0.0150 ( 61.15%) -0.7820* H 9 s(100.00%) -1.0000 0.0000 143. (0.00980) BD*( 1) C 8 - H 10 ( 38.82%) 0.6230* C 8 s( 23.69%)p 3.22( 76.24%)d 0.00( 0.07%) 0.0000 -0.4867 -0.0032 0.0001 -0.7287 0.0081 0.4461 0.0074 0.1793 0.0039 0.0186 0.0082 -0.0042 -0.0101 0.0119 ( 61.18%) -0.7822* H 10 s(100.00%) -1.0000 -0.0001 144. (0.00385) BD*( 1) C 8 - H 11 ( 38.37%) 0.6194* C 8 s( 24.28%)p 3.12( 75.66%)d 0.00( 0.06%) 0.0000 -0.4928 -0.0045 0.0000 0.5959 -0.0045 0.5572 0.0041 -0.3011 0.0150 -0.0187 0.0099 0.0093 -0.0013 0.0080 ( 61.63%) -0.7851* H 11 s(100.00%) -1.0000 -0.0013 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) C 2 - C 3 23.7 354.0 25.7 350.8 2.4 159.4 179.2 3.7 7. BD ( 1) C 3 - C 4 43.6 255.0 45.5 261.2 4.8 138.6 68.7 4.8 8. BD ( 2) C 3 - C 4 43.6 255.0 70.9 151.1 85.4 81.9 151.3 86.6 9. BD ( 1) C 3 - H 16 75.6 53.9 74.3 54.2 1.3 -- -- -- 11. BD ( 1) C 4 - H 15 25.0 48.8 25.6 41.3 3.3 -- -- -- 12. BD ( 1) C 5 - C 6 136.4 255.0 138.6 248.7 4.8 45.5 81.2 4.8 13. BD ( 2) C 5 - C 6 136.4 255.0 81.9 331.3 86.6 70.9 331.1 85.4 14. BD ( 1) C 5 - H 14 25.0 228.8 25.6 221.3 3.3 -- -- -- 15. BD ( 1) C 6 - C 7 156.3 354.0 159.4 359.2 3.7 25.7 170.8 2.4 16. BD ( 1) C 6 - H 13 75.6 233.9 74.3 234.2 1.3 -- -- -- 30. LP ( 1) C 2 -- -- 113.6 322.9 -- -- -- -- 31. LP ( 1) C 7 -- -- 113.6 142.9 -- -- -- -- 131. BD*( 2) C 3 - C 4 43.6 255.0 70.9 151.1 85.4 81.9 151.3 86.6 136. BD*( 2) C 5 - C 6 136.4 255.0 81.9 331.3 86.6 70.9 331.1 85.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 / 52. RY*( 1) C 3 0.99 1.82 0.054 1. BD ( 1) C 1 - C 2 /128. BD*( 1) C 2 - C 3 0.88 1.28 0.043 1. BD ( 1) C 1 - C 2 /130. BD*( 1) C 3 - C 4 1.97 1.29 0.064 2. BD ( 1) C 1 - H 18 / 42. RY*( 1) C 2 0.32 1.15 0.024 2. BD ( 1) C 1 - H 18 /128. BD*( 1) C 2 - C 3 0.79 1.16 0.038 3. BD ( 1) C 1 - H 19 / 42. RY*( 1) C 2 0.42 1.15 0.028 3. BD ( 1) C 1 - H 19 /128. BD*( 1) C 2 - C 3 0.74 1.16 0.037 4. BD ( 1) C 1 - H 20 / 44. RY*( 3) C 2 0.42 1.28 0.029 4. BD ( 1) C 1 - H 20 /129. BD*( 1) C 2 - H 17 1.40 0.95 0.046 5. BD ( 1) C 2 - C 3 / 32. RY*( 1) C 1 0.55 1.50 0.036 5. BD ( 1) C 2 - C 3 / 62. RY*( 1) C 4 0.74 1.90 0.048 5. BD ( 1) C 2 - C 3 / 64. RY*( 3) C 4 0.58 1.53 0.038 5. BD ( 1) C 2 - C 3 /124. BD*( 1) C 1 - C 2 0.61 1.16 0.034 5. BD ( 1) C 2 - C 3 /129. BD*( 1) C 2 - H 17 0.47 1.19 0.030 5. BD ( 1) C 2 - C 3 /130. BD*( 1) C 3 - C 4 2.58 1.40 0.076 5. BD ( 1) C 2 - C 3 /132. BD*( 1) C 3 - H 16 0.61 1.18 0.034 5. BD ( 1) C 2 - C 3 /134. BD*( 1) C 4 - H 15 0.83 1.17 0.039 6. BD ( 1) C 2 - H 17 / 32. RY*( 1) C 1 0.40 1.28 0.029 6. BD ( 1) C 2 - H 17 / 52. RY*( 1) C 3 0.32 1.71 0.030 6. BD ( 1) C 2 - H 17 / 53. RY*( 2) C 3 0.31 1.50 0.027 6. BD ( 1) C 2 - H 17 /127. BD*( 1) C 1 - H 20 1.19 0.93 0.042 6. BD ( 1) C 2 - H 17 /128. BD*( 1) C 2 - C 3 0.43 1.18 0.028 6. BD ( 1) C 2 - H 17 /132. BD*( 1) C 3 - H 16 2.27 0.95 0.059 7. BD ( 1) C 3 - C 4 / 43. RY*( 2) C 2 0.97 1.89 0.054 7. BD ( 1) C 3 - C 4 / 72. RY*( 1) C 5 0.30 1.89 0.030 7. BD ( 1) C 3 - C 4 / 73. RY*( 2) C 5 0.34 1.48 0.028 7. BD ( 1) C 3 - C 4 / 74. RY*( 3) C 5 0.73 1.52 0.042 7. BD ( 1) C 3 - C 4 /124. BD*( 1) C 1 - C 2 1.31 1.15 0.049 7. BD ( 1) C 3 - C 4 /128. BD*( 1) C 2 - C 3 2.43 1.39 0.074 7. BD ( 1) C 3 - C 4 /132. BD*( 1) C 3 - H 16 0.61 1.17 0.034 7. BD ( 1) C 3 - C 4 /133. BD*( 1) C 4 - C 5 2.28 1.39 0.071 7. BD ( 1) C 3 - C 4 /134. BD*( 1) C 4 - H 15 0.52 1.16 0.031 7. BD ( 1) C 3 - C 4 /137. BD*( 1) C 5 - H 14 0.82 1.16 0.039 8. BD ( 2) C 3 - C 4 / 42. RY*( 1) C 2 0.69 0.92 0.033 8. BD ( 2) C 3 - C 4 / 73. RY*( 2) C 5 1.15 1.03 0.044 8. BD ( 2) C 3 - C 4 /131. BD*( 2) C 3 - C 4 0.74 0.31 0.021 8. BD ( 2) C 3 - C 4 /136. BD*( 2) C 5 - C 6 8.13 0.31 0.071 8. BD ( 2) C 3 - C 4 /137. BD*( 1) C 5 - H 14 0.38 0.71 0.021 9. BD ( 1) C 3 - H 16 / 43. RY*( 2) C 2 0.41 1.66 0.033 9. BD ( 1) C 3 - H 16 / 44. RY*( 3) C 2 0.32 1.28 0.026 9. BD ( 1) C 3 - H 16 / 62. RY*( 1) C 4 0.68 1.66 0.043 9. BD ( 1) C 3 - H 16 /128. BD*( 1) C 2 - C 3 0.52 1.16 0.031 9. BD ( 1) C 3 - H 16 /129. BD*( 1) C 2 - H 17 2.57 0.95 0.062 9. BD ( 1) C 3 - H 16 /130. BD*( 1) C 3 - C 4 0.56 1.16 0.032 9. BD ( 1) C 3 - H 16 /133. BD*( 1) C 4 - C 5 2.99 1.16 0.074 10. BD ( 1) C 4 - C 5 / 52. RY*( 1) C 3 0.33 1.93 0.032 10. BD ( 1) C 4 - C 5 / 53. RY*( 2) C 3 0.78 1.73 0.047 10. BD ( 1) C 4 - C 5 / 82. RY*( 1) C 6 0.33 1.93 0.032 10. BD ( 1) C 4 - C 5 / 83. RY*( 2) C 6 0.78 1.73 0.047 10. BD ( 1) C 4 - C 5 /130. BD*( 1) C 3 - C 4 2.35 1.41 0.073 10. BD ( 1) C 4 - C 5 /132. BD*( 1) C 3 - H 16 0.92 1.18 0.042 10. BD ( 1) C 4 - C 5 /134. BD*( 1) C 4 - H 15 0.50 1.17 0.030 10. BD ( 1) C 4 - C 5 /135. BD*( 1) C 5 - C 6 2.35 1.41 0.073 10. BD ( 1) C 4 - C 5 /137. BD*( 1) C 5 - H 14 0.50 1.17 0.030 10. BD ( 1) C 4 - C 5 /139. BD*( 1) C 6 - H 13 0.92 1.18 0.042 11. BD ( 1) C 4 - H 15 / 52. RY*( 1) C 3 0.63 1.69 0.041 11. BD ( 1) C 4 - H 15 / 72. RY*( 1) C 5 0.54 1.65 0.038 11. BD ( 1) C 4 - H 15 /128. BD*( 1) C 2 - C 3 3.33 1.15 0.078 11. BD ( 1) C 4 - H 15 /130. BD*( 1) C 3 - C 4 0.37 1.16 0.026 11. BD ( 1) C 4 - H 15 /132. BD*( 1) C 3 - H 16 0.27 0.93 0.020 11. BD ( 1) C 4 - H 15 /133. BD*( 1) C 4 - C 5 0.34 1.15 0.025 11. BD ( 1) C 4 - H 15 /135. BD*( 1) C 5 - C 6 3.19 1.16 0.077 12. BD ( 1) C 5 - C 6 / 62. RY*( 1) C 4 0.30 1.89 0.030 12. BD ( 1) C 5 - C 6 / 63. RY*( 2) C 4 0.34 1.48 0.028 12. BD ( 1) C 5 - C 6 / 64. RY*( 3) C 4 0.73 1.52 0.042 12. BD ( 1) C 5 - C 6 / 93. RY*( 2) C 7 0.97 1.89 0.054 12. BD ( 1) C 5 - C 6 /133. BD*( 1) C 4 - C 5 2.28 1.39 0.071 12. BD ( 1) C 5 - C 6 /134. BD*( 1) C 4 - H 15 0.82 1.16 0.039 12. BD ( 1) C 5 - C 6 /137. BD*( 1) C 5 - H 14 0.52 1.16 0.031 12. BD ( 1) C 5 - C 6 /138. BD*( 1) C 6 - C 7 2.43 1.39 0.074 12. BD ( 1) C 5 - C 6 /139. BD*( 1) C 6 - H 13 0.61 1.17 0.034 12. BD ( 1) C 5 - C 6 /140. BD*( 1) C 7 - C 8 1.31 1.15 0.049 13. BD ( 2) C 5 - C 6 / 63. RY*( 2) C 4 1.15 1.03 0.044 13. BD ( 2) C 5 - C 6 / 92. RY*( 1) C 7 0.69 0.92 0.033 13. BD ( 2) C 5 - C 6 /131. BD*( 2) C 3 - C 4 8.13 0.31 0.071 13. BD ( 2) C 5 - C 6 /134. BD*( 1) C 4 - H 15 0.38 0.71 0.021 13. BD ( 2) C 5 - C 6 /136. BD*( 2) C 5 - C 6 0.74 0.31 0.021 14. BD ( 1) C 5 - H 14 / 62. RY*( 1) C 4 0.54 1.65 0.038 14. BD ( 1) C 5 - H 14 / 82. RY*( 1) C 6 0.63 1.69 0.041 14. BD ( 1) C 5 - H 14 /130. BD*( 1) C 3 - C 4 3.19 1.16 0.077 14. BD ( 1) C 5 - H 14 /133. BD*( 1) C 4 - C 5 0.34 1.15 0.025 14. BD ( 1) C 5 - H 14 /135. BD*( 1) C 5 - C 6 0.37 1.16 0.026 14. BD ( 1) C 5 - H 14 /138. BD*( 1) C 6 - C 7 3.33 1.15 0.078 14. BD ( 1) C 5 - H 14 /139. BD*( 1) C 6 - H 13 0.27 0.93 0.020 15. BD ( 1) C 6 - C 7 / 72. RY*( 1) C 5 0.74 1.90 0.048 15. BD ( 1) C 6 - C 7 / 74. RY*( 3) C 5 0.58 1.53 0.038 15. BD ( 1) C 6 - C 7 /102. RY*( 1) C 8 0.55 1.50 0.036 15. BD ( 1) C 6 - C 7 /135. BD*( 1) C 5 - C 6 2.58 1.40 0.076 15. BD ( 1) C 6 - C 7 /137. BD*( 1) C 5 - H 14 0.83 1.17 0.039 15. BD ( 1) C 6 - C 7 /139. BD*( 1) C 6 - H 13 0.61 1.18 0.034 15. BD ( 1) C 6 - C 7 /140. BD*( 1) C 7 - C 8 0.61 1.16 0.034 15. BD ( 1) C 6 - C 7 /141. BD*( 1) C 7 - H 12 0.47 1.19 0.030 16. BD ( 1) C 6 - H 13 / 72. RY*( 1) C 5 0.68 1.66 0.043 16. BD ( 1) C 6 - H 13 / 93. RY*( 2) C 7 0.41 1.66 0.033 16. BD ( 1) C 6 - H 13 / 94. RY*( 3) C 7 0.32 1.28 0.026 16. BD ( 1) C 6 - H 13 /133. BD*( 1) C 4 - C 5 2.99 1.16 0.074 16. BD ( 1) C 6 - H 13 /135. BD*( 1) C 5 - C 6 0.56 1.16 0.032 16. BD ( 1) C 6 - H 13 /138. BD*( 1) C 6 - C 7 0.52 1.16 0.031 16. BD ( 1) C 6 - H 13 /141. BD*( 1) C 7 - H 12 2.57 0.95 0.062 17. BD ( 1) C 7 - C 8 / 82. RY*( 1) C 6 0.99 1.82 0.054 17. BD ( 1) C 7 - C 8 /135. BD*( 1) C 5 - C 6 1.97 1.29 0.064 17. BD ( 1) C 7 - C 8 /138. BD*( 1) C 6 - C 7 0.88 1.28 0.043 18. BD ( 1) C 7 - H 12 / 82. RY*( 1) C 6 0.32 1.71 0.030 18. BD ( 1) C 7 - H 12 / 83. RY*( 2) C 6 0.31 1.50 0.027 18. BD ( 1) C 7 - H 12 /102. RY*( 1) C 8 0.40 1.28 0.029 18. BD ( 1) C 7 - H 12 /138. BD*( 1) C 6 - C 7 0.43 1.18 0.028 18. BD ( 1) C 7 - H 12 /139. BD*( 1) C 6 - H 13 2.27 0.95 0.059 18. BD ( 1) C 7 - H 12 /144. BD*( 1) C 8 - H 11 1.19 0.93 0.042 19. BD ( 1) C 8 - H 9 / 92. RY*( 1) C 7 0.32 1.15 0.024 19. BD ( 1) C 8 - H 9 /138. BD*( 1) C 6 - C 7 0.79 1.16 0.038 20. BD ( 1) C 8 - H 10 / 92. RY*( 1) C 7 0.42 1.15 0.028 20. BD ( 1) C 8 - H 10 /138. BD*( 1) C 6 - C 7 0.74 1.16 0.037 21. BD ( 1) C 8 - H 11 / 94. RY*( 3) C 7 0.42 1.28 0.029 21. BD ( 1) C 8 - H 11 /141. BD*( 1) C 7 - H 12 1.40 0.95 0.046 22. CR ( 1) C 1 /128. BD*( 1) C 2 - C 3 0.29 10.73 0.071 23. CR ( 1) C 2 / 34. RY*( 3) C 1 0.68 10.72 0.108 23. CR ( 1) C 2 / 53. RY*( 2) C 3 0.97 11.04 0.131 23. CR ( 1) C 2 /120. RY*( 1) H 17 0.25 10.75 0.066 23. CR ( 1) C 2 /128. BD*( 1) C 2 - C 3 0.44 10.71 0.087 23. CR ( 1) C 2 /130. BD*( 1) C 3 - C 4 0.68 10.72 0.108 23. CR ( 1) C 2 /132. BD*( 1) C 3 - H 16 0.31 10.49 0.073 24. CR ( 1) C 3 / 44. RY*( 3) C 2 1.31 10.80 0.150 24. CR ( 1) C 3 / 64. RY*( 3) C 4 0.81 10.81 0.118 24. CR ( 1) C 3 / 66. RY*( 5) C 4 0.29 11.38 0.072 24. CR ( 1) C 3 /124. BD*( 1) C 1 - C 2 0.41 10.44 0.082 24. CR ( 1) C 3 /128. BD*( 1) C 2 - C 3 0.26 10.69 0.067 24. CR ( 1) C 3 /129. BD*( 1) C 2 - H 17 0.38 10.47 0.080 24. CR ( 1) C 3 /133. BD*( 1) C 4 - C 5 0.78 10.69 0.116 25. CR ( 1) C 4 / 53. RY*( 2) C 3 0.55 11.02 0.099 25. CR ( 1) C 4 / 56. RY*( 5) C 3 0.38 11.34 0.083 25. CR ( 1) C 4 / 74. RY*( 3) C 5 0.96 10.82 0.128 25. CR ( 1) C 4 /128. BD*( 1) C 2 - C 3 0.72 10.69 0.111 25. CR ( 1) C 4 /132. BD*( 1) C 3 - H 16 0.30 10.47 0.071 25. CR ( 1) C 4 /135. BD*( 1) C 5 - C 6 0.76 10.69 0.114 26. CR ( 1) C 5 / 64. RY*( 3) C 4 0.96 10.82 0.128 26. CR ( 1) C 5 / 83. RY*( 2) C 6 0.55 11.02 0.099 26. CR ( 1) C 5 / 86. RY*( 5) C 6 0.38 11.34 0.083 26. CR ( 1) C 5 /130. BD*( 1) C 3 - C 4 0.76 10.69 0.114 26. CR ( 1) C 5 /138. BD*( 1) C 6 - C 7 0.72 10.69 0.111 26. CR ( 1) C 5 /139. BD*( 1) C 6 - H 13 0.30 10.47 0.071 27. CR ( 1) C 6 / 74. RY*( 3) C 5 0.81 10.81 0.118 27. CR ( 1) C 6 / 76. RY*( 5) C 5 0.29 11.38 0.072 27. CR ( 1) C 6 / 94. RY*( 3) C 7 1.31 10.80 0.150 27. CR ( 1) C 6 /133. BD*( 1) C 4 - C 5 0.78 10.69 0.116 27. CR ( 1) C 6 /138. BD*( 1) C 6 - C 7 0.26 10.69 0.067 27. CR ( 1) C 6 /140. BD*( 1) C 7 - C 8 0.41 10.44 0.082 27. CR ( 1) C 6 /141. BD*( 1) C 7 - H 12 0.38 10.47 0.080 28. CR ( 1) C 7 / 83. RY*( 2) C 6 0.97 11.04 0.131 28. CR ( 1) C 7 /104. RY*( 3) C 8 0.68 10.72 0.108 28. CR ( 1) C 7 /115. RY*( 1) H 12 0.25 10.75 0.066 28. CR ( 1) C 7 /135. BD*( 1) C 5 - C 6 0.68 10.72 0.108 28. CR ( 1) C 7 /138. BD*( 1) C 6 - C 7 0.44 10.71 0.087 28. CR ( 1) C 7 /139. BD*( 1) C 6 - H 13 0.31 10.49 0.073 29. CR ( 1) C 8 /138. BD*( 1) C 6 - C 7 0.29 10.73 0.071 30. LP ( 1) C 2 / 33. RY*( 2) C 1 0.57 1.83 0.047 30. LP ( 1) C 2 / 42. RY*( 1) C 2 0.39 0.81 0.025 30. LP ( 1) C 2 / 53. RY*( 2) C 3 0.56 1.15 0.037 30. LP ( 1) C 2 / 54. RY*( 3) C 3 1.54 1.53 0.070 30. LP ( 1) C 2 /125. BD*( 1) C 1 - H 18 2.66 0.57 0.056 30. LP ( 1) C 2 /126. BD*( 1) C 1 - H 19 2.77 0.57 0.057 30. LP ( 1) C 2 /131. BD*( 2) C 3 - C 4 51.21 0.20 0.129 30. LP ( 1) C 2 /141. BD*( 1) C 7 - H 12 0.64 0.61 0.028 31. LP ( 1) C 7 / 83. RY*( 2) C 6 0.56 1.15 0.037 31. LP ( 1) C 7 / 84. RY*( 3) C 6 1.54 1.53 0.070 31. LP ( 1) C 7 / 92. RY*( 1) C 7 0.39 0.81 0.025 31. LP ( 1) C 7 /103. RY*( 2) C 8 0.57 1.83 0.047 31. LP ( 1) C 7 /129. BD*( 1) C 2 - H 17 0.64 0.61 0.028 31. LP ( 1) C 7 /136. BD*( 2) C 5 - C 6 51.21 0.20 0.129 31. LP ( 1) C 7 /142. BD*( 1) C 8 - H 9 2.66 0.57 0.056 31. LP ( 1) C 7 /143. BD*( 1) C 8 - H 10 2.77 0.57 0.057 131. BD*( 2) C 3 - C 4 / 42. RY*( 1) C 2 0.54 0.61 0.046 131. BD*( 2) C 3 - C 4 / 55. RY*( 4) C 3 1.91 1.03 0.111 131. BD*( 2) C 3 - C 4 / 63. RY*( 2) C 4 0.44 0.72 0.045 131. BD*( 2) C 3 - C 4 / 65. RY*( 4) C 4 0.71 1.84 0.091 131. BD*( 2) C 3 - C 4 / 73. RY*( 2) C 5 0.27 0.72 0.035 131. BD*( 2) C 3 - C 4 /130. BD*( 1) C 3 - C 4 0.46 0.63 0.042 136. BD*( 2) C 5 - C 6 / 63. RY*( 2) C 4 0.27 0.72 0.035 136. BD*( 2) C 5 - C 6 / 73. RY*( 2) C 5 0.44 0.72 0.045 136. BD*( 2) C 5 - C 6 / 75. RY*( 4) C 5 0.71 1.84 0.091 136. BD*( 2) C 5 - C 6 / 85. RY*( 4) C 6 1.91 1.03 0.111 136. BD*( 2) C 5 - C 6 / 92. RY*( 1) C 7 0.54 0.61 0.046 136. BD*( 2) C 5 - C 6 /135. BD*( 1) C 5 - C 6 0.46 0.63 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H12) 1. BD ( 1) C 1 - C 2 0.99436 -0.61190 130(v),52(v),128(g) 2. BD ( 1) C 1 - H 18 0.99533 -0.48915 128(v),42(v) 3. BD ( 1) C 1 - H 19 0.99498 -0.48902 128(v),42(v) 4. BD ( 1) C 1 - H 20 0.99595 -0.48969 129(v),44(v) 5. BD ( 1) C 2 - C 3 0.99137 -0.72739 130(g),134(v),62(v),124(g) 132(g),64(v),32(v),129(g) 6. BD ( 1) C 2 - H 17 0.98885 -0.50374 132(v),127(v),128(g),32(v) 52(v),53(v) 7. BD ( 1) C 3 - C 4 0.98874 -0.71772 128(g),133(g),124(v),43(v) 137(v),74(v),132(g),134(g) 73(v),72(v) 8. BD ( 2) C 3 - C 4 0.95575 -0.26208 136(v),73(v),131(g),42(v) 137(v) 9. BD ( 1) C 3 - H 16 0.98632 -0.48631 133(v),129(v),62(v),130(g) 128(g),43(v),44(v) 10. BD ( 1) C 4 - C 5 0.98913 -0.72849 130(g),135(g),132(v),139(v) 53(v),83(v),134(g),137(g) 52(v),82(v) 11. BD ( 1) C 4 - H 15 0.98574 -0.47975 128(v),135(v),52(v),72(v) 130(g),133(g),132(v) 12. BD ( 1) C 5 - C 6 0.98874 -0.71772 138(g),133(g),140(v),93(v) 134(v),64(v),139(g),137(g) 63(v),62(v) 13. BD ( 2) C 5 - C 6 0.95575 -0.26208 131(v),63(v),136(g),92(v) 134(v) 14. BD ( 1) C 5 - H 14 0.98574 -0.47975 138(v),130(v),82(v),62(v) 135(g),133(g),139(v) 15. BD ( 1) C 6 - C 7 0.99137 -0.72739 135(g),137(v),72(v),140(g) 139(g),74(v),102(v),141(g) 16. BD ( 1) C 6 - H 13 0.98632 -0.48631 133(v),141(v),72(v),135(g) 138(g),93(v),94(v) 17. BD ( 1) C 7 - C 8 0.99436 -0.61190 135(v),82(v),138(g) 18. BD ( 1) C 7 - H 12 0.98885 -0.50374 139(v),144(v),138(g),102(v) 82(v),83(v) 19. BD ( 1) C 8 - H 9 0.99533 -0.48915 138(v),92(v) 20. BD ( 1) C 8 - H 10 0.99498 -0.48902 138(v),92(v) 21. BD ( 1) C 8 - H 11 0.99595 -0.48969 141(v),94(v) 22. CR ( 1) C 1 0.99972 -10.05822 128(v) 23. CR ( 1) C 2 0.99955 -10.04113 53(v),34(v),130(v),128(g) 132(v),120(v) 24. CR ( 1) C 3 0.99948 -10.01260 44(v),64(v),133(v),124(v) 129(v),66(v),128(g) 25. CR ( 1) C 4 0.99951 -10.01438 74(v),135(v),128(v),53(v) 56(v),132(v) 26. CR ( 1) C 5 0.99951 -10.01438 64(v),130(v),138(v),83(v) 86(v),139(v) 27. CR ( 1) C 6 0.99948 -10.01260 94(v),74(v),133(v),140(v) 141(v),76(v),138(g) 28. CR ( 1) C 7 0.99955 -10.04113 83(v),104(v),135(v),138(g) 139(v),115(v) 29. CR ( 1) C 8 0.99972 -10.05822 138(v) 30. LP ( 1) C 2 0.76848 -0.15111 131(v),126(v),125(v),54(v) 141(r),33(v),53(v),42(g) 31. LP ( 1) C 7 0.76848 -0.15111 136(v),143(v),142(v),84(v) 129(r),103(v),83(v),92(g) 32. RY*( 1) C 1 0.00142 0.77760 33. RY*( 2) C 1 0.00061 1.68022 34. RY*( 3) C 1 0.00024 0.68047 35. RY*( 4) C 1 0.00001 1.87714 36. RY*( 5) C 1 0.00000 1.48772 37. RY*( 6) C 1 0.00000 3.98677 38. RY*( 7) C 1 0.00001 1.54040 39. RY*( 8) C 1 0.00000 2.15705 40. RY*( 9) C 1 0.00001 1.91460 41. RY*( 10) C 1 0.00000 1.46335 42. RY*( 1) C 2 0.00265 0.66141 43. RY*( 2) C 2 0.00193 1.17568 44. RY*( 3) C 2 0.00115 0.79151 45. RY*( 4) C 2 0.00028 1.85694 46. RY*( 5) C 2 0.00015 1.48896 47. RY*( 6) C 2 0.00006 2.09433 48. RY*( 7) C 2 0.00003 2.49162 49. RY*( 8) C 2 0.00001 1.89860 50. RY*( 9) C 2 0.00000 3.55060 51. RY*( 10) C 2 0.00001 2.26558 52. RY*( 1) C 3 0.00310 1.20627 53. RY*( 2) C 3 0.00185 1.00121 54. RY*( 3) C 3 0.00139 1.37695 55. RY*( 4) C 3 0.00073 1.07821 56. RY*( 5) C 3 0.00021 1.32255 57. RY*( 6) C 3 0.00007 2.37623 58. RY*( 7) C 3 0.00002 3.76551 59. RY*( 8) C 3 0.00001 2.21892 60. RY*( 9) C 3 0.00000 1.89483 61. RY*( 10) C 3 0.00001 2.48135 62. RY*( 1) C 4 0.00325 1.17497 63. RY*( 2) C 4 0.00262 0.76693 64. RY*( 3) C 4 0.00140 0.80115 65. RY*( 4) C 4 0.00053 1.89240 66. RY*( 5) C 4 0.00018 1.36800 67. RY*( 6) C 4 0.00011 2.32885 68. RY*( 7) C 4 0.00004 3.40282 69. RY*( 8) C 4 0.00001 2.66420 70. RY*( 9) C 4 0.00000 1.84539 71. RY*( 10) C 4 0.00001 2.47819 72. RY*( 1) C 5 0.00325 1.17497 73. RY*( 2) C 5 0.00262 0.76693 74. RY*( 3) C 5 0.00140 0.80115 75. RY*( 4) C 5 0.00053 1.89240 76. RY*( 5) C 5 0.00018 1.36800 77. RY*( 6) C 5 0.00011 2.32885 78. RY*( 7) C 5 0.00004 3.40282 79. RY*( 8) C 5 0.00001 2.66420 80. RY*( 9) C 5 0.00000 1.84539 81. RY*( 10) C 5 0.00001 2.47819 82. RY*( 1) C 6 0.00310 1.20627 83. RY*( 2) C 6 0.00185 1.00121 84. RY*( 3) C 6 0.00139 1.37695 85. RY*( 4) C 6 0.00073 1.07821 86. RY*( 5) C 6 0.00021 1.32255 87. RY*( 6) C 6 0.00007 2.37623 88. RY*( 7) C 6 0.00002 3.76551 89. RY*( 8) C 6 0.00001 2.21892 90. RY*( 9) C 6 0.00000 1.89483 91. RY*( 10) C 6 0.00001 2.48135 92. RY*( 1) C 7 0.00265 0.66141 93. RY*( 2) C 7 0.00193 1.17568 94. RY*( 3) C 7 0.00115 0.79151 95. RY*( 4) C 7 0.00028 1.85694 96. RY*( 5) C 7 0.00015 1.48896 97. RY*( 6) C 7 0.00006 2.09433 98. RY*( 7) C 7 0.00003 2.49162 99. RY*( 8) C 7 0.00001 1.89860 100. RY*( 9) C 7 0.00000 3.55060 101. RY*( 10) C 7 0.00001 2.26558 102. RY*( 1) C 8 0.00142 0.77760 103. RY*( 2) C 8 0.00061 1.68022 104. RY*( 3) C 8 0.00024 0.68047 105. RY*( 4) C 8 0.00001 1.87714 106. RY*( 5) C 8 0.00000 1.48772 107. RY*( 6) C 8 0.00000 3.98677 108. RY*( 7) C 8 0.00001 1.54040 109. RY*( 8) C 8 0.00000 2.15705 110. RY*( 9) C 8 0.00001 1.91460 111. RY*( 10) C 8 0.00000 1.46335 112. RY*( 1) H 9 0.00079 0.65487 113. RY*( 1) H 10 0.00092 0.65463 114. RY*( 1) H 11 0.00052 0.66616 115. RY*( 1) H 12 0.00062 0.71372 116. RY*( 1) H 13 0.00075 0.62716 117. RY*( 1) H 14 0.00077 0.62442 118. RY*( 1) H 15 0.00077 0.62442 119. RY*( 1) H 16 0.00075 0.62716 120. RY*( 1) H 17 0.00062 0.71372 121. RY*( 1) H 18 0.00079 0.65487 122. RY*( 1) H 19 0.00092 0.65463 123. RY*( 1) H 20 0.00052 0.66616 124. BD*( 1) C 1 - C 2 0.00391 0.42957 125. BD*( 1) C 1 - H 18 0.00877 0.42251 126. BD*( 1) C 1 - H 19 0.00980 0.42319 127. BD*( 1) C 1 - H 20 0.00385 0.42837 128. BD*( 1) C 2 - C 3 0.00917 0.67299 129. BD*( 1) C 2 - H 17 0.00930 0.46214 130. BD*( 1) C 3 - C 4 0.01167 0.67687 131. BD*( 2) C 3 - C 4 0.25097 0.04958 136(v),55(g),65(g),42(v) 130(g),63(g),73(v) 132. BD*( 1) C 3 - H 16 0.01086 0.45095 133. BD*( 1) C 4 - C 5 0.01102 0.67401 134. BD*( 1) C 4 - H 15 0.00901 0.44610 135. BD*( 1) C 5 - C 6 0.01167 0.67687 136. BD*( 2) C 5 - C 6 0.25097 0.04958 131(v),85(g),75(g),92(v) 135(g),73(g),63(v) 137. BD*( 1) C 5 - H 14 0.00901 0.44610 138. BD*( 1) C 6 - C 7 0.00917 0.67299 139. BD*( 1) C 6 - H 13 0.01086 0.45095 140. BD*( 1) C 7 - C 8 0.00391 0.42957 141. BD*( 1) C 7 - H 12 0.00930 0.46214 142. BD*( 1) C 8 - H 9 0.00877 0.42251 143. BD*( 1) C 8 - H 10 0.00980 0.42319 144. BD*( 1) C 8 - H 11 0.00385 0.42837 ------------------------------- Total Lewis 30.27737 ( 97.6689%) Valence non-Lewis 0.66562 ( 2.1471%) Rydberg non-Lewis 0.05702 ( 0.1839%) ------------------------------- Total unit 1 31.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99972 -10.05889 2 C 1 S Val( 2S) 0.56150 -0.26805 3 C 1 S Ryd( 3S) 0.00015 1.25817 4 C 1 S Ryd( 4S) 0.00000 4.20462 5 C 1 px Val( 2p) 0.62023 -0.08681 6 C 1 px Ryd( 3p) 0.00055 0.64527 7 C 1 py Val( 2p) 0.58753 -0.08072 8 C 1 py Ryd( 3p) 0.00044 0.59170 9 C 1 pz Val( 2p) 0.59774 -0.08407 10 C 1 pz Ryd( 3p) 0.00082 0.60297 11 C 1 dxy Ryd( 3d) 0.00048 2.17614 12 C 1 dxz Ryd( 3d) 0.00019 1.97524 13 C 1 dyz Ryd( 3d) 0.00040 2.20672 14 C 1 dx2y2 Ryd( 3d) 0.00015 1.89062 15 C 1 dz2 Ryd( 3d) 0.00027 2.03119 16 C 2 S Cor( 1S) 0.99953 -10.03273 17 C 2 S Val( 2S) 0.47246 -0.14803 18 C 2 S Ryd( 3S) 0.00061 1.08300 19 C 2 S Ryd( 4S) 0.00002 4.19028 20 C 2 px Val( 2p) 0.39562 -0.02996 21 C 2 px Ryd( 3p) 0.00103 0.80783 22 C 2 py Val( 2p) 0.43335 -0.02830 23 C 2 py Ryd( 3p) 0.00140 0.93693 24 C 2 pz Val( 2p) 0.47127 -0.00604 25 C 2 pz Ryd( 3p) 0.00153 0.69065 26 C 2 dxy Ryd( 3d) 0.00047 2.11852 27 C 2 dxz Ryd( 3d) 0.00035 2.23009 28 C 2 dyz Ryd( 3d) 0.00030 2.26361 29 C 2 dx2y2 Ryd( 3d) 0.00009 1.92944 30 C 2 dz2 Ryd( 3d) 0.00035 2.29461 31 C 3 S Cor( 1S) 0.99948 -10.01241 32 C 3 S Val( 2S) 0.47228 -0.12737 33 C 3 S Ryd( 3S) 0.00064 1.26311 34 C 3 S Ryd( 4S) 0.00002 3.90611 35 C 3 px Val( 2p) 0.53771 -0.07207 36 C 3 px Ryd( 3p) 0.00093 0.77649 37 C 3 py Val( 2p) 0.57809 -0.05267 38 C 3 py Ryd( 3p) 0.00236 0.93773 39 C 3 pz Val( 2p) 0.55238 -0.02845 40 C 3 pz Ryd( 3p) 0.00225 0.76387 41 C 3 dxy Ryd( 3d) 0.00027 2.12407 42 C 3 dxz Ryd( 3d) 0.00017 2.24153 43 C 3 dyz Ryd( 3d) 0.00023 2.38780 44 C 3 dx2y2 Ryd( 3d) 0.00019 1.94729 45 C 3 dz2 Ryd( 3d) 0.00029 2.40911 46 C 4 S Cor( 1S) 0.99950 -10.00869 47 C 4 S Val( 2S) 0.45632 -0.10388 48 C 4 S Ryd( 3S) 0.00057 1.39496 49 C 4 S Ryd( 4S) 0.00002 3.79214 50 C 4 px Val( 2p) 0.36531 -0.03613 51 C 4 px Ryd( 3p) 0.00101 0.71511 52 C 4 py Val( 2p) 0.50880 -0.00553 53 C 4 py Ryd( 3p) 0.00171 0.79237 54 C 4 pz Val( 2p) 0.57358 -0.02927 55 C 4 pz Ryd( 3p) 0.00289 1.04629 56 C 4 dxy Ryd( 3d) 0.00026 2.30627 57 C 4 dxz Ryd( 3d) 0.00022 1.98727 58 C 4 dyz Ryd( 3d) 0.00027 2.39211 59 C 4 dx2y2 Ryd( 3d) 0.00019 2.22191 60 C 4 dz2 Ryd( 3d) 0.00042 2.26897 61 C 5 S Cor( 1S) 0.99950 -10.00869 62 C 5 S Val( 2S) 0.45632 -0.10388 63 C 5 S Ryd( 3S) 0.00057 1.39496 64 C 5 S Ryd( 4S) 0.00002 3.79214 65 C 5 px Val( 2p) 0.36531 -0.03613 66 C 5 px Ryd( 3p) 0.00101 0.71511 67 C 5 py Val( 2p) 0.50880 -0.00553 68 C 5 py Ryd( 3p) 0.00171 0.79237 69 C 5 pz Val( 2p) 0.57358 -0.02927 70 C 5 pz Ryd( 3p) 0.00289 1.04629 71 C 5 dxy Ryd( 3d) 0.00026 2.30627 72 C 5 dxz Ryd( 3d) 0.00022 1.98727 73 C 5 dyz Ryd( 3d) 0.00027 2.39211 74 C 5 dx2y2 Ryd( 3d) 0.00019 2.22191 75 C 5 dz2 Ryd( 3d) 0.00042 2.26897 76 C 6 S Cor( 1S) 0.99948 -10.01241 77 C 6 S Val( 2S) 0.47228 -0.12737 78 C 6 S Ryd( 3S) 0.00064 1.26311 79 C 6 S Ryd( 4S) 0.00002 3.90611 80 C 6 px Val( 2p) 0.53771 -0.07207 81 C 6 px Ryd( 3p) 0.00093 0.77649 82 C 6 py Val( 2p) 0.57809 -0.05267 83 C 6 py Ryd( 3p) 0.00236 0.93773 84 C 6 pz Val( 2p) 0.55238 -0.02845 85 C 6 pz Ryd( 3p) 0.00225 0.76387 86 C 6 dxy Ryd( 3d) 0.00027 2.12407 87 C 6 dxz Ryd( 3d) 0.00017 2.24153 88 C 6 dyz Ryd( 3d) 0.00023 2.38780 89 C 6 dx2y2 Ryd( 3d) 0.00019 1.94729 90 C 6 dz2 Ryd( 3d) 0.00029 2.40911 91 C 7 S Cor( 1S) 0.99953 -10.03273 92 C 7 S Val( 2S) 0.47246 -0.14803 93 C 7 S Ryd( 3S) 0.00061 1.08300 94 C 7 S Ryd( 4S) 0.00002 4.19028 95 C 7 px Val( 2p) 0.39562 -0.02996 96 C 7 px Ryd( 3p) 0.00103 0.80783 97 C 7 py Val( 2p) 0.43335 -0.02830 98 C 7 py Ryd( 3p) 0.00140 0.93693 99 C 7 pz Val( 2p) 0.47127 -0.00604 100 C 7 pz Ryd( 3p) 0.00153 0.69065 101 C 7 dxy Ryd( 3d) 0.00047 2.11852 102 C 7 dxz Ryd( 3d) 0.00035 2.23009 103 C 7 dyz Ryd( 3d) 0.00030 2.26361 104 C 7 dx2y2 Ryd( 3d) 0.00009 1.92944 105 C 7 dz2 Ryd( 3d) 0.00035 2.29461 106 C 8 S Cor( 1S) 0.99972 -10.05889 107 C 8 S Val( 2S) 0.56150 -0.26805 108 C 8 S Ryd( 3S) 0.00015 1.25817 109 C 8 S Ryd( 4S) 0.00000 4.20462 110 C 8 px Val( 2p) 0.62023 -0.08681 111 C 8 px Ryd( 3p) 0.00055 0.64527 112 C 8 py Val( 2p) 0.58753 -0.08072 113 C 8 py Ryd( 3p) 0.00044 0.59170 114 C 8 pz Val( 2p) 0.59774 -0.08407 115 C 8 pz Ryd( 3p) 0.00082 0.60297 116 C 8 dxy Ryd( 3d) 0.00048 2.17614 117 C 8 dxz Ryd( 3d) 0.00019 1.97524 118 C 8 dyz Ryd( 3d) 0.00040 2.20672 119 C 8 dx2y2 Ryd( 3d) 0.00015 1.89062 120 C 8 dz2 Ryd( 3d) 0.00027 2.03119 121 H 9 S Val( 1S) 0.36681 0.07729 122 H 9 S Ryd( 2S) 0.00035 0.65827 123 H 10 S Val( 1S) 0.36555 0.07862 124 H 10 S Ryd( 2S) 0.00034 0.65822 125 H 11 S Val( 1S) 0.38347 0.07354 126 H 11 S Ryd( 2S) 0.00050 0.66697 127 H 12 S Val( 1S) 0.39824 0.08626 128 H 12 S Ryd( 2S) 0.00071 0.71538 129 H 13 S Val( 1S) 0.38478 0.08312 130 H 13 S Ryd( 2S) 0.00070 0.62889 131 H 14 S Val( 1S) 0.39094 0.07961 132 H 14 S Ryd( 2S) 0.00069 0.62589 133 H 15 S Val( 1S) 0.39094 0.07961 134 H 15 S Ryd( 2S) 0.00069 0.62589 135 H 16 S Val( 1S) 0.38478 0.08312 136 H 16 S Ryd( 2S) 0.00070 0.62889 137 H 17 S Val( 1S) 0.39824 0.08626 138 H 17 S Ryd( 2S) 0.00071 0.71538 139 H 18 S Val( 1S) 0.36681 0.07729 140 H 18 S Ryd( 2S) 0.00035 0.65827 141 H 19 S Val( 1S) 0.36555 0.07862 142 H 19 S Ryd( 2S) 0.00034 0.65822 143 H 20 S Val( 1S) 0.38347 0.07354 144 H 20 S Ryd( 2S) 0.00050 0.66697 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.37018 0.99972 2.36700 0.00346 3.37018 C 2 0.22161 0.99953 1.77271 0.00614 2.77839 C 3 -0.14728 0.99948 2.14046 0.00735 3.14728 C 4 0.08893 0.99950 1.90401 0.00757 2.91107 C 5 0.08893 0.99950 1.90401 0.00757 2.91107 C 6 -0.14728 0.99948 2.14046 0.00735 3.14728 C 7 0.22161 0.99953 1.77271 0.00614 2.77839 C 8 -0.37018 0.99972 2.36700 0.00346 3.37018 H 9 0.13284 0.00000 0.36681 0.00035 0.36716 H 10 0.13411 0.00000 0.36555 0.00034 0.36589 H 11 0.11602 0.00000 0.38347 0.00050 0.38398 H 12 0.10105 0.00000 0.39824 0.00071 0.39895 H 13 0.11451 0.00000 0.38478 0.00070 0.38549 H 14 0.10837 0.00000 0.39094 0.00069 0.39163 H 15 0.10837 0.00000 0.39094 0.00069 0.39163 H 16 0.11451 0.00000 0.38478 0.00070 0.38549 H 17 0.10105 0.00000 0.39824 0.00071 0.39895 H 18 0.13284 0.00000 0.36681 0.00035 0.36716 H 19 0.13411 0.00000 0.36555 0.00034 0.36589 H 20 0.11602 0.00000 0.38347 0.00050 0.38398 ======================================================================= * Total * 1.00000 7.99644 20.94795 0.05561 29.00000 Natural Population -------------------------------------------------------- Core 7.99644 ( 99.9555% of 8) Valence 20.94795 ( 99.7521% of 21) Natural Minimal Basis 28.94439 ( 99.8082% of 29) Natural Rydberg Basis 0.05561 ( 0.1918% of 29) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.56)2p( 1.81) C 2 [core]2S( 0.47)2p( 1.30) C 3 [core]2S( 0.47)2p( 1.67)3p( 0.01) C 4 [core]2S( 0.46)2p( 1.45)3p( 0.01) C 5 [core]2S( 0.46)2p( 1.45)3p( 0.01) C 6 [core]2S( 0.47)2p( 1.67)3p( 0.01) C 7 [core]2S( 0.47)2p( 1.30) C 8 [core]2S( 0.56)2p( 1.81) H 9 1S( 0.37) H 10 1S( 0.37) H 11 1S( 0.38) H 12 1S( 0.40) H 13 1S( 0.38) H 14 1S( 0.39) H 15 1S( 0.39) H 16 1S( 0.38) H 17 1S( 0.40) H 18 1S( 0.37) H 19 1S( 0.37) H 20 1S( 0.38) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 27.77060 1.22940 8 19 0 2 2 0 0.04 2(2) 0.90 27.77060 1.22940 8 19 0 2 2 0 0.04 3(1) 0.80 27.77060 1.22940 8 19 0 2 2 0 0.04 4(2) 0.80 27.77060 1.22940 8 19 0 2 2 0 0.04 5(1) 0.70 28.31556 0.68444 8 21 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99646 ( 99.956% of 8) Valence Lewis 20.31910 ( 96.758% of 21) ================== ============================ Total Lewis 28.31556 ( 97.640% of 29) ----------------------------------------------------- Valence non-Lewis 0.64561 ( 2.226% of 29) Rydberg non-Lewis 0.03883 ( 0.134% of 29) ================== ============================ Total non-Lewis 0.68444 ( 2.360% of 29) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99403) BD ( 1) C 1 - C 2 ( 51.76%) 0.7194* C 1 s( 28.89%)p 2.46( 71.06%)d 0.00( 0.05%) 0.0003 0.5374 -0.0119 -0.0001 -0.1546 -0.0067 -0.6084 -0.0105 0.5625 0.0026 0.0046 -0.0050 -0.0182 -0.0094 0.0033 ( 48.24%) 0.6945* C 2 s( 32.32%)p 2.09( 67.63%)d 0.00( 0.05%) -0.0001 0.5684 -0.0107 -0.0022 0.1790 -0.0062 0.5935 0.0036 -0.5399 -0.0207 0.0111 -0.0016 -0.0168 -0.0092 0.0020 2. (0.98241) BD ( 1) C 1 - H 18 ( 62.79%) 0.7924* C 1 s( 23.31%)p 3.29( 76.63%)d 0.00( 0.06%) 0.0000 0.4828 0.0037 0.0000 0.2978 0.0031 -0.3420 0.0116 -0.7487 -0.0002 -0.0070 -0.0104 0.0153 -0.0026 0.0127 ( 37.21%) 0.6100* H 18 s(100.00%) 1.0000 0.0037 3. (0.98174) BD ( 1) C 1 - H 19 ( 62.91%) 0.7931* C 1 s( 23.68%)p 3.22( 76.26%)d 0.00( 0.06%) 0.0000 -0.4866 -0.0036 -0.0001 0.7278 -0.0090 -0.4475 -0.0068 0.1802 0.0031 0.0166 -0.0057 0.0034 -0.0117 0.0098 ( 37.09%) 0.6090* H 19 s(100.00%) -1.0000 -0.0047 4. (0.99583) BD ( 1) C 1 - H 20 ( 61.73%) 0.7857* C 1 s( 24.12%)p 3.14( 75.82%)d 0.00( 0.06%) -0.0001 0.4911 0.0041 -0.0000 0.5973 -0.0045 0.5582 0.0040 0.2992 -0.0147 0.0184 0.0099 0.0093 0.0014 -0.0077 ( 38.27%) 0.6186* H 20 s(100.00%) 1.0000 0.0015 5. (0.99074) BD ( 1) C 2 - C 3 ( 48.18%) 0.6941* C 2 s( 38.54%)p 1.59( 61.40%)d 0.00( 0.06%) 0.0001 0.6205 -0.0190 0.0017 0.3509 0.0102 -0.0655 0.0021 0.6969 0.0302 0.0036 0.0177 -0.0048 0.0025 0.0159 ( 51.82%) 0.7198* C 3 s( 36.89%)p 1.71( 63.07%)d 0.00( 0.04%) -0.0001 0.6072 -0.0125 -0.0006 -0.2808 -0.0063 -0.0050 0.0099 -0.7425 -0.0211 0.0017 0.0126 0.0006 0.0015 0.0154 6. (0.98640) BD ( 1) C 2 - H 17 ( 60.18%) 0.7757* C 2 s( 29.10%)p 2.43( 70.83%)d 0.00( 0.07%) -0.0003 0.5392 0.0160 -0.0014 -0.5781 0.0006 -0.5618 0.0133 -0.2415 -0.0012 0.0228 0.0103 0.0057 -0.0012 -0.0071 ( 39.82%) 0.6310* H 17 s(100.00%) 1.0000 -0.0000 7. (0.98741) BD ( 1) C 3 - C 4 ( 50.81%) 0.7128* C 3 s( 37.38%)p 1.67( 62.58%)d 0.00( 0.04%) 0.0000 0.6113 -0.0107 0.0012 -0.1168 0.0098 -0.5584 0.0013 0.5471 0.0300 0.0069 -0.0036 -0.0149 -0.0086 0.0028 ( 49.19%) 0.7014* C 4 s( 37.60%)p 1.66( 62.36%)d 0.00( 0.04%) -0.0000 0.6130 -0.0129 -0.0002 0.1559 0.0138 0.4884 0.0270 -0.5999 -0.0040 0.0066 -0.0030 -0.0141 -0.0071 0.0109 8. (0.78259) BD ( 2) C 3 - C 4 ( 62.88%) 0.7930* C 3 s( 0.01%)p99.99( 99.96%)d 2.95( 0.03%) -0.0004 -0.0063 -0.0075 -0.0022 -0.8300 0.0127 0.4660 -0.0094 0.3054 -0.0036 0.0048 -0.0030 -0.0055 0.0151 -0.0029 ( 37.12%) 0.6093* C 4 s( 0.11%)p99.99( 99.83%)d 0.49( 0.05%) 0.0004 0.0334 -0.0015 0.0006 -0.8503 -0.0019 0.4827 -0.0009 0.2059 -0.0035 -0.0057 0.0196 -0.0066 -0.0025 -0.0088 9. (0.98418) BD ( 1) C 3 - H 16 ( 61.53%) 0.7844* C 3 s( 25.75%)p 2.88( 74.20%)d 0.00( 0.05%) -0.0005 0.5070 0.0209 -0.0007 0.4665 -0.0076 0.6853 -0.0199 0.2330 0.0000 0.0176 0.0071 0.0059 -0.0064 -0.0085 ( 38.47%) 0.6202* H 16 s(100.00%) 1.0000 0.0032 10. (0.98731) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 37.82%)p 1.64( 62.13%)d 0.00( 0.06%) -0.0000 0.6148 -0.0146 -0.0005 -0.3762 -0.0103 -0.6911 -0.0228 -0.0331 0.0218 0.0180 0.0034 0.0020 -0.0127 -0.0072 ( 50.00%) 0.7071* C 5 s( 37.82%)p 1.64( 62.13%)d 0.00( 0.06%) -0.0000 0.6148 -0.0146 -0.0005 0.3762 0.0103 0.6911 0.0228 -0.0331 0.0218 0.0180 -0.0034 -0.0020 -0.0127 -0.0072 11. (0.98056) BD ( 1) C 4 - H 15 ( 60.65%) 0.7788* C 4 s( 24.47%)p 3.08( 75.47%)d 0.00( 0.06%) -0.0005 0.4943 0.0186 -0.0022 0.3319 -0.0045 0.2216 -0.0053 0.7714 -0.0169 0.0058 0.0087 0.0098 -0.0043 0.0196 ( 39.35%) 0.6273* H 15 s(100.00%) 1.0000 0.0008 12. (0.98741) BD ( 1) C 5 - C 6 ( 49.19%) 0.7014* C 5 s( 37.60%)p 1.66( 62.36%)d 0.00( 0.04%) -0.0000 0.6130 -0.0129 -0.0002 -0.1559 -0.0138 -0.4884 -0.0270 -0.5999 -0.0040 0.0066 0.0030 0.0141 -0.0071 0.0109 ( 50.81%) 0.7128* C 6 s( 37.38%)p 1.67( 62.58%)d 0.00( 0.04%) 0.0000 0.6113 -0.0107 0.0012 0.1168 -0.0098 0.5584 -0.0013 0.5471 0.0300 0.0069 0.0036 0.0149 -0.0086 0.0028 13. (0.78259) BD ( 2) C 5 - C 6 ( 37.12%) 0.6093* C 5 s( 0.11%)p99.99( 99.83%)d 0.49( 0.05%) 0.0004 0.0334 -0.0015 0.0006 0.8503 0.0019 -0.4827 0.0009 0.2059 -0.0035 -0.0057 -0.0196 0.0066 -0.0025 -0.0088 ( 62.88%) 0.7930* C 6 s( 0.01%)p99.99( 99.96%)d 2.95( 0.03%) -0.0004 -0.0063 -0.0075 -0.0022 0.8300 -0.0127 -0.4660 0.0094 0.3054 -0.0036 0.0048 0.0030 0.0055 0.0151 -0.0029 14. (0.98056) BD ( 1) C 5 - H 14 ( 60.65%) 0.7788* C 5 s( 24.47%)p 3.08( 75.47%)d 0.00( 0.06%) -0.0005 0.4943 0.0186 -0.0022 -0.3319 0.0045 -0.2216 0.0053 0.7714 -0.0169 0.0058 -0.0087 -0.0098 -0.0043 0.0196 ( 39.35%) 0.6273* H 14 s(100.00%) 1.0000 0.0008 15. (0.99074) BD ( 1) C 6 - C 7 ( 51.82%) 0.7198* C 6 s( 36.89%)p 1.71( 63.07%)d 0.00( 0.04%) -0.0001 0.6072 -0.0125 -0.0006 0.2808 0.0063 0.0050 -0.0099 -0.7425 -0.0211 0.0017 -0.0126 -0.0006 0.0015 0.0154 ( 48.18%) 0.6941* C 7 s( 38.54%)p 1.59( 61.40%)d 0.00( 0.06%) 0.0001 0.6205 -0.0190 0.0017 -0.3509 -0.0102 0.0655 -0.0021 0.6969 0.0302 0.0036 -0.0177 0.0048 0.0025 0.0159 16. (0.98418) BD ( 1) C 6 - H 13 ( 61.53%) 0.7844* C 6 s( 25.75%)p 2.88( 74.20%)d 0.00( 0.05%) -0.0005 0.5070 0.0209 -0.0007 -0.4665 0.0076 -0.6853 0.0199 0.2330 0.0000 0.0176 -0.0071 -0.0059 -0.0064 -0.0085 ( 38.47%) 0.6202* H 13 s(100.00%) 1.0000 0.0032 17. (0.99403) BD ( 1) C 7 - C 8 ( 48.24%) 0.6945* C 7 s( 32.32%)p 2.09( 67.63%)d 0.00( 0.05%) -0.0001 0.5684 -0.0107 -0.0022 -0.1790 0.0062 -0.5935 -0.0036 -0.5399 -0.0207 0.0111 0.0016 0.0168 -0.0092 0.0020 ( 51.76%) 0.7194* C 8 s( 28.89%)p 2.46( 71.06%)d 0.00( 0.05%) 0.0003 0.5374 -0.0119 -0.0001 0.1546 0.0067 0.6084 0.0105 0.5625 0.0026 0.0046 0.0050 0.0182 -0.0094 0.0033 18. (0.98640) BD ( 1) C 7 - H 12 ( 60.18%) 0.7757* C 7 s( 29.10%)p 2.43( 70.83%)d 0.00( 0.07%) -0.0003 0.5392 0.0160 -0.0014 0.5781 -0.0006 0.5618 -0.0133 -0.2415 -0.0012 0.0228 -0.0103 -0.0057 -0.0012 -0.0071 ( 39.82%) 0.6310* H 12 s(100.00%) 1.0000 -0.0000 19. (0.98241) BD ( 1) C 8 - H 9 ( 62.79%) 0.7924* C 8 s( 23.31%)p 3.29( 76.63%)d 0.00( 0.06%) 0.0000 0.4828 0.0037 0.0000 -0.2978 -0.0031 0.3420 -0.0116 -0.7487 -0.0002 -0.0070 0.0104 -0.0153 -0.0026 0.0127 ( 37.21%) 0.6100* H 9 s(100.00%) 1.0000 0.0037 20. (0.98174) BD ( 1) C 8 - H 10 ( 62.91%) 0.7931* C 8 s( 23.68%)p 3.22( 76.26%)d 0.00( 0.06%) -0.0000 0.4866 0.0036 0.0001 0.7278 -0.0090 -0.4475 -0.0068 -0.1802 -0.0031 -0.0166 -0.0057 0.0034 0.0117 -0.0098 ( 37.09%) 0.6090* H 10 s(100.00%) 1.0000 0.0047 21. (0.99583) BD ( 1) C 8 - H 11 ( 61.73%) 0.7857* C 8 s( 24.12%)p 3.14( 75.82%)d 0.00( 0.06%) -0.0001 0.4911 0.0041 -0.0000 -0.5973 0.0045 -0.5582 -0.0040 0.2992 -0.0147 0.0184 -0.0099 -0.0093 0.0014 -0.0077 ( 38.27%) 0.6186* H 11 s(100.00%) 1.0000 0.0015 22. (0.99972) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 23. (0.99954) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 24. (0.99948) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0001 -0.0000 0.0005 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 25. (0.99950) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0005 -0.0000 -0.0001 -0.0000 0.0003 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 26. (0.99950) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0005 0.0000 0.0001 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 27. (0.99948) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 0.0000 -0.0005 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 28. (0.99954) 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 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 29. (0.99972) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 30. (0.21368) LP*( 1) C 2 s( 0.02%)p99.99( 99.91%)d 2.85( 0.07%) 0.0000 -0.0109 0.0110 0.0008 0.7140 0.0051 -0.5716 -0.0021 -0.4030 -0.0086 -0.0058 0.0124 -0.0126 0.0105 -0.0151 31. (0.21368) LP*( 1) C 7 s( 0.02%)p99.99( 99.91%)d 2.85( 0.07%) 0.0000 -0.0109 0.0110 0.0008 -0.7140 -0.0051 0.5716 0.0021 -0.4030 -0.0086 -0.0058 -0.0124 0.0126 0.0105 -0.0151 32. (0.00133) RY*( 1) C 1 s( 0.48%)p99.99( 91.43%)d16.96( 8.09%) 0.0000 -0.0034 0.0671 0.0160 -0.0123 -0.5732 -0.0061 -0.3318 -0.0137 -0.6894 0.1739 -0.0577 0.0816 -0.0321 -0.1991 33. (0.00026) RY*( 2) C 1 s( 16.50%)p 4.98( 82.20%)d 0.08( 1.30%) -0.0000 -0.0070 0.4042 -0.0399 -0.0043 0.3011 -0.0165 0.6841 0.0126 -0.5127 0.0430 0.0068 -0.0507 -0.0540 -0.0749 34. (0.00009) RY*( 3) C 1 s( 0.09%)p99.99( 26.11%)d99.99( 73.80%) 35. (0.00001) RY*( 4) C 1 s( 2.11%)p16.88( 35.66%)d29.45( 62.23%) 36. (0.00001) RY*( 5) C 1 s( 11.21%)p 2.80( 31.40%)d 5.12( 57.40%) 37. (0.00000) RY*( 6) C 1 s( 88.62%)p 0.05( 4.17%)d 0.08( 7.22%) 38. (0.00001) RY*( 7) C 1 s( 79.98%)p 0.24( 19.17%)d 0.01( 0.85%) 39. (0.00001) RY*( 8) C 1 s( 0.07%)p27.94( 1.99%)d99.99( 97.94%) 40. (0.00000) RY*( 9) C 1 s( 0.68%)p 7.25( 4.96%)d99.99( 94.36%) 41. (0.00000) RY*(10) C 1 s( 0.25%)p12.65( 3.15%)d99.99( 96.60%) 42. (0.00190) RY*( 1) C 2 s( 1.45%)p61.88( 89.50%)d 6.26( 9.06%) 0.0000 -0.0093 0.1188 0.0164 0.0085 0.5425 0.0146 0.7741 0.0021 -0.0329 0.1400 0.0694 0.1990 0.0398 -0.1580 43. (0.00118) RY*( 2) C 2 s( 8.02%)p11.14( 89.31%)d 0.33( 2.67%) -0.0000 0.0069 0.2830 0.0035 0.0062 -0.4392 -0.0022 0.2397 0.0351 -0.8009 -0.0969 0.1132 0.0250 0.0357 0.0511 44. (0.00059) RY*( 3) C 2 s( 0.12%)p99.99( 68.98%)d99.99( 30.90%) 0.0000 -0.0059 0.0337 0.0074 -0.0022 -0.5559 0.0084 0.3968 -0.0059 0.4725 -0.1992 0.3259 -0.1870 -0.1231 -0.3361 45. (0.00016) RY*( 4) C 2 s( 66.64%)p 0.14( 9.12%)d 0.36( 24.24%) -0.0000 0.0071 0.8145 -0.0543 0.0135 -0.0135 0.0213 -0.2610 0.0144 0.1486 0.3361 -0.0733 0.1264 -0.0242 -0.3279 46. (0.00005) RY*( 5) C 2 s( 21.80%)p 0.29( 6.39%)d 3.29( 71.81%) 47. (0.00003) RY*( 6) C 2 s( 3.73%)p 6.77( 25.22%)d19.06( 71.05%) 48. (0.00002) RY*( 7) C 2 s( 18.43%)p 0.37( 6.76%)d 4.06( 74.81%) 49. (0.00002) RY*( 8) C 2 s( 9.32%)p 0.11( 1.07%)d 9.62( 89.61%) 50. (0.00000) RY*( 9) C 2 s( 1.41%)p 0.35( 0.50%)d69.43( 98.09%) 51. (0.00000) RY*(10) C 2 s( 69.11%)p 0.05( 3.38%)d 0.40( 27.51%) 52. (0.00291) RY*( 1) C 3 s( 0.98%)p95.16( 93.27%)d 5.87( 5.75%) 0.0000 -0.0025 0.0986 0.0084 -0.0138 -0.4817 -0.0267 -0.8127 -0.0022 -0.1981 0.1222 0.0374 0.0968 -0.0213 -0.1770 53. (0.00167) RY*( 2) C 3 s( 0.06%)p99.99( 97.97%)d33.35( 1.98%) 0.0000 -0.0056 0.0236 0.0023 -0.0059 0.0850 0.0106 -0.2649 -0.0326 0.9492 0.0044 0.0675 0.1093 0.0566 0.0052 54. (0.00023) RY*( 3) C 3 s( 91.92%)p 0.04( 3.31%)d 0.05( 4.77%) 0.0000 0.0022 0.9587 -0.0086 -0.0205 -0.0574 -0.0160 0.1707 0.0002 0.0007 0.0695 0.1547 0.1173 0.0543 0.0477 55. (0.00016) RY*( 4) C 3 s( 3.89%)p19.51( 75.82%)d 5.22( 20.30%) 0.0000 0.0011 0.1941 0.0341 0.0036 0.7696 -0.0060 -0.3867 -0.0193 -0.1266 -0.0223 -0.1042 -0.2988 -0.2089 -0.2423 56. (0.00006) RY*( 5) C 3 s( 0.52%)p35.90( 18.49%)d99.99( 80.99%) 57. (0.00002) RY*( 6) C 3 s( 1.05%)p 4.53( 4.74%)d90.05( 94.21%) 58. (0.00002) RY*( 7) C 3 s( 1.21%)p 1.24( 1.51%)d80.24( 97.28%) 59. (0.00001) RY*( 8) C 3 s( 0.60%)p 8.11( 4.88%)d99.99( 94.52%) 60. (0.00002) RY*( 9) C 3 s( 95.87%)p 0.00( 0.06%)d 0.04( 4.06%) 61. (0.00000) RY*(10) C 3 s( 3.88%)p 0.04( 0.14%)d24.71( 95.98%) 62. (0.00310) RY*( 1) C 4 s( 0.06%)p99.99( 95.48%)d71.46( 4.46%) -0.0000 0.0015 0.0234 -0.0085 -0.0048 -0.3212 -0.0075 -0.3621 -0.0257 -0.8484 -0.0611 0.1179 0.1005 0.0013 0.1299 63. (0.00159) RY*( 2) C 4 s( 0.10%)p99.99( 98.48%)d13.54( 1.42%) -0.0000 0.0014 0.0317 0.0061 -0.0161 0.5473 -0.0345 0.6687 0.0118 -0.4864 0.0179 0.0307 0.0919 -0.0381 -0.0548 64. (0.00027) RY*( 3) C 4 s( 0.59%)p84.81( 50.35%)d82.63( 49.06%) -0.0000 -0.0007 0.0711 -0.0297 -0.0153 -0.5065 -0.0135 0.4963 0.0046 -0.0159 0.1500 -0.1914 -0.2373 0.4307 0.4355 65. (0.00021) RY*( 4) C 4 s( 95.67%)p 0.00( 0.41%)d 0.04( 3.91%) -0.0000 0.0057 0.9732 0.0981 -0.0082 -0.0014 -0.0021 -0.0410 -0.0233 0.0430 0.1456 0.0529 0.1016 -0.0081 -0.0690 66. (0.00013) RY*( 5) C 4 s( 2.24%)p 3.86( 8.63%)d39.80( 89.13%) 0.0000 0.0033 0.1383 0.0570 0.0042 -0.2100 -0.0141 0.2044 0.0047 -0.0143 -0.6165 0.0516 -0.4899 -0.5180 -0.0165 67. (0.00004) RY*( 6) C 4 s( 13.15%)p 2.04( 26.88%)d 4.56( 59.97%) 68. (0.00002) RY*( 7) C 4 s( 80.69%)p 0.02( 1.97%)d 0.21( 17.34%) 69. (0.00000) RY*( 8) C 4 s( 6.46%)p 0.40( 2.57%)d14.08( 90.97%) 70. (0.00001) RY*( 9) C 4 s( 0.81%)p 5.18( 4.21%)d99.99( 94.98%) 71. (0.00001) RY*(10) C 4 s( 0.21%)p53.64( 11.23%)d99.99( 88.56%) 72. (0.00310) RY*( 1) C 5 s( 0.06%)p99.99( 95.48%)d71.46( 4.46%) -0.0000 0.0015 0.0234 -0.0085 0.0048 0.3212 0.0075 0.3621 -0.0257 -0.8484 -0.0611 -0.1179 -0.1005 0.0013 0.1299 73. (0.00159) RY*( 2) C 5 s( 0.10%)p99.99( 98.48%)d13.54( 1.42%) -0.0000 0.0014 0.0317 0.0061 0.0161 -0.5473 0.0345 -0.6687 0.0118 -0.4864 0.0179 -0.0307 -0.0919 -0.0381 -0.0548 74. (0.00027) RY*( 3) C 5 s( 0.59%)p84.81( 50.35%)d82.63( 49.06%) -0.0000 -0.0007 0.0711 -0.0297 0.0153 0.5065 0.0135 -0.4963 0.0046 -0.0159 0.1500 0.1914 0.2373 0.4307 0.4355 75. (0.00021) RY*( 4) C 5 s( 95.67%)p 0.00( 0.41%)d 0.04( 3.91%) -0.0000 0.0057 0.9732 0.0981 0.0082 0.0014 0.0021 0.0410 -0.0233 0.0430 0.1456 -0.0529 -0.1016 -0.0081 -0.0690 76. (0.00013) RY*( 5) C 5 s( 2.24%)p 3.86( 8.63%)d39.80( 89.13%) 0.0000 0.0033 0.1383 0.0570 -0.0042 0.2100 0.0141 -0.2044 0.0047 -0.0143 -0.6165 -0.0516 0.4899 -0.5180 -0.0165 77. (0.00004) RY*( 6) C 5 s( 13.15%)p 2.04( 26.88%)d 4.56( 59.97%) 78. (0.00002) RY*( 7) C 5 s( 80.69%)p 0.02( 1.97%)d 0.21( 17.34%) 79. (0.00000) RY*( 8) C 5 s( 6.46%)p 0.40( 2.57%)d14.08( 90.97%) 80. (0.00001) RY*( 9) C 5 s( 0.81%)p 5.18( 4.21%)d99.99( 94.98%) 81. (0.00001) RY*(10) C 5 s( 0.21%)p53.64( 11.23%)d99.99( 88.56%) 82. (0.00291) RY*( 1) C 6 s( 0.98%)p95.16( 93.27%)d 5.87( 5.75%) -0.0000 -0.0025 0.0986 0.0084 0.0138 0.4817 0.0267 0.8127 -0.0022 -0.1981 0.1222 -0.0374 -0.0968 -0.0213 -0.1770 83. (0.00167) RY*( 2) C 6 s( 0.06%)p99.99( 97.97%)d33.35( 1.98%) -0.0000 -0.0056 0.0236 0.0023 0.0059 -0.0850 -0.0106 0.2649 -0.0326 0.9492 0.0044 -0.0675 -0.1093 0.0566 0.0052 84. (0.00023) RY*( 3) C 6 s( 91.92%)p 0.04( 3.31%)d 0.05( 4.77%) -0.0000 0.0022 0.9587 -0.0086 0.0205 0.0574 0.0160 -0.1707 0.0002 0.0007 0.0695 -0.1547 -0.1173 0.0543 0.0477 85. (0.00016) RY*( 4) C 6 s( 3.89%)p19.51( 75.82%)d 5.22( 20.30%) -0.0000 0.0011 0.1941 0.0341 -0.0036 -0.7696 0.0060 0.3867 -0.0193 -0.1266 -0.0223 0.1042 0.2988 -0.2089 -0.2423 86. (0.00006) RY*( 5) C 6 s( 0.52%)p35.90( 18.49%)d99.99( 80.99%) 87. (0.00002) RY*( 6) C 6 s( 1.05%)p 4.53( 4.74%)d90.05( 94.21%) 88. (0.00002) RY*( 7) C 6 s( 1.21%)p 1.24( 1.51%)d80.24( 97.28%) 89. (0.00001) RY*( 8) C 6 s( 0.60%)p 8.11( 4.88%)d99.99( 94.52%) 90. (0.00002) RY*( 9) C 6 s( 95.87%)p 0.00( 0.06%)d 0.04( 4.06%) 91. (0.00000) RY*(10) C 6 s( 3.88%)p 0.04( 0.14%)d24.71( 95.98%) 92. (0.00190) RY*( 1) C 7 s( 1.45%)p61.88( 89.50%)d 6.26( 9.06%) 0.0000 -0.0093 0.1188 0.0164 -0.0085 -0.5425 -0.0146 -0.7741 0.0021 -0.0329 0.1400 -0.0694 -0.1990 0.0398 -0.1580 93. (0.00118) RY*( 2) C 7 s( 8.02%)p11.14( 89.31%)d 0.33( 2.67%) -0.0000 0.0069 0.2830 0.0035 -0.0062 0.4392 0.0022 -0.2397 0.0351 -0.8009 -0.0969 -0.1132 -0.0250 0.0357 0.0511 94. (0.00059) RY*( 3) C 7 s( 0.12%)p99.99( 68.98%)d99.99( 30.90%) 0.0000 -0.0059 0.0337 0.0074 0.0022 0.5559 -0.0084 -0.3968 -0.0059 0.4725 -0.1992 -0.3259 0.1870 -0.1231 -0.3361 95. (0.00016) RY*( 4) C 7 s( 66.64%)p 0.14( 9.12%)d 0.36( 24.24%) -0.0000 0.0071 0.8145 -0.0543 -0.0135 0.0135 -0.0213 0.2610 0.0144 0.1486 0.3361 0.0733 -0.1264 -0.0242 -0.3279 96. (0.00005) RY*( 5) C 7 s( 21.80%)p 0.29( 6.39%)d 3.29( 71.81%) 97. (0.00003) RY*( 6) C 7 s( 3.73%)p 6.77( 25.22%)d19.06( 71.05%) 98. (0.00002) RY*( 7) C 7 s( 18.43%)p 0.37( 6.76%)d 4.06( 74.81%) 99. (0.00002) RY*( 8) C 7 s( 9.32%)p 0.11( 1.07%)d 9.62( 89.61%) 100. (0.00000) RY*( 9) C 7 s( 1.41%)p 0.35( 0.50%)d69.43( 98.09%) 101. (0.00000) RY*(10) C 7 s( 69.11%)p 0.05( 3.38%)d 0.40( 27.51%) 102. (0.00133) RY*( 1) C 8 s( 0.48%)p99.99( 91.43%)d16.96( 8.09%) 0.0000 -0.0034 0.0671 0.0160 0.0123 0.5732 0.0061 0.3318 -0.0137 -0.6894 0.1739 0.0577 -0.0816 -0.0321 -0.1991 103. (0.00026) RY*( 2) C 8 s( 16.50%)p 4.98( 82.20%)d 0.08( 1.30%) -0.0000 -0.0070 0.4042 -0.0399 0.0043 -0.3011 0.0165 -0.6841 0.0126 -0.5127 0.0430 -0.0068 0.0507 -0.0540 -0.0749 104. (0.00009) RY*( 3) C 8 s( 0.09%)p99.99( 26.11%)d99.99( 73.80%) 105. (0.00001) RY*( 4) C 8 s( 2.11%)p16.88( 35.66%)d29.45( 62.23%) 106. (0.00001) RY*( 5) C 8 s( 11.21%)p 2.80( 31.40%)d 5.12( 57.40%) 107. (0.00000) RY*( 6) C 8 s( 88.62%)p 0.05( 4.17%)d 0.08( 7.22%) 108. (0.00001) RY*( 7) C 8 s( 79.98%)p 0.24( 19.17%)d 0.01( 0.85%) 109. (0.00001) RY*( 8) C 8 s( 0.07%)p27.94( 1.99%)d99.99( 97.94%) 110. (0.00000) RY*( 9) C 8 s( 0.68%)p 7.25( 4.96%)d99.99( 94.36%) 111. (0.00000) RY*(10) C 8 s( 0.25%)p12.65( 3.15%)d99.99( 96.60%) 112. (0.00034) RY*( 1) H 9 s(100.00%) -0.0037 1.0000 113. (0.00034) RY*( 1) H 10 s(100.00%) -0.0047 1.0000 114. (0.00051) RY*( 1) H 11 s(100.00%) -0.0015 1.0000 115. (0.00071) RY*( 1) H 12 s(100.00%) 0.0000 1.0000 116. (0.00070) RY*( 1) H 13 s(100.00%) -0.0032 1.0000 117. (0.00069) RY*( 1) H 14 s(100.00%) -0.0008 1.0000 118. (0.00069) RY*( 1) H 15 s(100.00%) -0.0008 1.0000 119. (0.00070) RY*( 1) H 16 s(100.00%) -0.0032 1.0000 120. (0.00071) RY*( 1) H 17 s(100.00%) 0.0000 1.0000 121. (0.00034) RY*( 1) H 18 s(100.00%) -0.0037 1.0000 122. (0.00034) RY*( 1) H 19 s(100.00%) -0.0047 1.0000 123. (0.00051) RY*( 1) H 20 s(100.00%) -0.0015 1.0000 124. (0.00426) BD*( 1) C 1 - C 2 ( 48.24%) 0.6945* C 1 s( 28.89%)p 2.46( 71.06%)d 0.00( 0.05%) -0.0003 -0.5374 0.0119 0.0001 0.1546 0.0067 0.6084 0.0105 -0.5625 -0.0026 -0.0046 0.0050 0.0182 0.0094 -0.0033 ( 51.76%) -0.7194* C 2 s( 32.32%)p 2.09( 67.63%)d 0.00( 0.05%) 0.0001 -0.5684 0.0107 0.0022 -0.1790 0.0062 -0.5935 -0.0036 0.5399 0.0207 -0.0111 0.0016 0.0168 0.0092 -0.0020 125. (0.00202) BD*( 1) C 1 - H 18 ( 37.21%) 0.6100* C 1 s( 23.31%)p 3.29( 76.63%)d 0.00( 0.06%) -0.0000 -0.4828 -0.0037 -0.0000 -0.2978 -0.0031 0.3420 -0.0116 0.7487 0.0002 0.0070 0.0104 -0.0153 0.0026 -0.0127 ( 62.79%) -0.7924* H 18 s(100.00%) -1.0000 -0.0037 126. (0.00221) BD*( 1) C 1 - H 19 ( 37.09%) 0.6090* C 1 s( 23.68%)p 3.22( 76.26%)d 0.00( 0.06%) -0.0000 0.4866 0.0036 0.0001 -0.7278 0.0090 0.4475 0.0068 -0.1802 -0.0031 -0.0166 0.0057 -0.0034 0.0117 -0.0098 ( 62.91%) -0.7931* H 19 s(100.00%) 1.0000 0.0047 127. (0.00382) BD*( 1) C 1 - H 20 ( 38.27%) 0.6186* C 1 s( 24.12%)p 3.14( 75.82%)d 0.00( 0.06%) 0.0001 -0.4911 -0.0041 0.0000 -0.5973 0.0045 -0.5582 -0.0040 -0.2992 0.0147 -0.0184 -0.0099 -0.0093 -0.0014 0.0077 ( 61.73%) -0.7857* H 20 s(100.00%) -1.0000 -0.0015 128. (0.00947) BD*( 1) C 2 - C 3 ( 51.82%) 0.7198* C 2 s( 38.54%)p 1.59( 61.40%)d 0.00( 0.06%) 0.0001 0.6205 -0.0190 0.0017 0.3509 0.0102 -0.0655 0.0021 0.6969 0.0302 0.0036 0.0177 -0.0048 0.0025 0.0159 ( 48.18%) -0.6941* C 3 s( 36.89%)p 1.71( 63.07%)d 0.00( 0.04%) -0.0001 0.6072 -0.0125 -0.0006 -0.2808 -0.0063 -0.0050 0.0099 -0.7425 -0.0211 0.0017 0.0126 0.0006 0.0015 0.0154 129. (0.00905) BD*( 1) C 2 - H 17 ( 39.82%) 0.6310* C 2 s( 29.10%)p 2.43( 70.83%)d 0.00( 0.07%) 0.0003 -0.5392 -0.0160 0.0014 0.5781 -0.0006 0.5618 -0.0133 0.2415 0.0012 -0.0228 -0.0103 -0.0057 0.0012 0.0071 ( 60.18%) -0.7757* H 17 s(100.00%) -1.0000 0.0000 130. (0.01152) BD*( 1) C 3 - C 4 ( 49.19%) 0.7014* C 3 s( 37.38%)p 1.67( 62.58%)d 0.00( 0.04%) -0.0000 -0.6113 0.0107 -0.0012 0.1168 -0.0098 0.5584 -0.0013 -0.5471 -0.0300 -0.0069 0.0036 0.0149 0.0086 -0.0028 ( 50.81%) -0.7128* C 4 s( 37.60%)p 1.66( 62.36%)d 0.00( 0.04%) 0.0000 -0.6130 0.0129 0.0002 -0.1559 -0.0138 -0.4884 -0.0270 0.5999 0.0040 -0.0066 0.0030 0.0141 0.0071 -0.0109 131. (0.04269) BD*( 2) C 3 - C 4 ( 37.12%) 0.6093* C 3 s( 0.01%)p99.99( 99.96%)d 2.95( 0.03%) 0.0004 0.0063 0.0075 0.0022 0.8300 -0.0127 -0.4660 0.0094 -0.3054 0.0036 -0.0048 0.0030 0.0055 -0.0151 0.0029 ( 62.88%) -0.7930* C 4 s( 0.11%)p99.99( 99.83%)d 0.49( 0.05%) -0.0004 -0.0334 0.0015 -0.0006 0.8503 0.0019 -0.4827 0.0009 -0.2059 0.0035 0.0057 -0.0196 0.0066 0.0025 0.0088 132. (0.01009) BD*( 1) C 3 - H 16 ( 38.47%) 0.6202* C 3 s( 25.75%)p 2.88( 74.20%)d 0.00( 0.05%) 0.0005 -0.5070 -0.0209 0.0007 -0.4665 0.0076 -0.6853 0.0199 -0.2330 -0.0000 -0.0176 -0.0071 -0.0059 0.0064 0.0085 ( 61.53%) -0.7844* H 16 s(100.00%) -1.0000 -0.0032 133. (0.01137) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 37.82%)p 1.64( 62.13%)d 0.00( 0.06%) -0.0000 0.6148 -0.0146 -0.0005 -0.3762 -0.0103 -0.6911 -0.0228 -0.0331 0.0218 0.0180 0.0034 0.0020 -0.0127 -0.0072 ( 50.00%) -0.7071* C 5 s( 37.82%)p 1.64( 62.13%)d 0.00( 0.06%) -0.0000 0.6148 -0.0146 -0.0005 0.3762 0.0103 0.6911 0.0228 -0.0331 0.0218 0.0180 -0.0034 -0.0020 -0.0127 -0.0072 134. (0.00831) BD*( 1) C 4 - H 15 ( 39.35%) 0.6273* C 4 s( 24.47%)p 3.08( 75.47%)d 0.00( 0.06%) 0.0005 -0.4943 -0.0186 0.0022 -0.3319 0.0045 -0.2216 0.0053 -0.7714 0.0169 -0.0058 -0.0087 -0.0098 0.0043 -0.0196 ( 60.65%) -0.7788* H 15 s(100.00%) -1.0000 -0.0008 135. (0.01152) BD*( 1) C 5 - C 6 ( 50.81%) 0.7128* C 5 s( 37.60%)p 1.66( 62.36%)d 0.00( 0.04%) -0.0000 0.6130 -0.0129 -0.0002 -0.1559 -0.0138 -0.4884 -0.0270 -0.5999 -0.0040 0.0066 0.0030 0.0141 -0.0071 0.0109 ( 49.19%) -0.7014* C 6 s( 37.38%)p 1.67( 62.58%)d 0.00( 0.04%) 0.0000 0.6113 -0.0107 0.0012 0.1168 -0.0098 0.5584 -0.0013 0.5471 0.0300 0.0069 0.0036 0.0149 -0.0086 0.0028 136. (0.04269) BD*( 2) C 5 - C 6 ( 62.88%) 0.7930* C 5 s( 0.11%)p99.99( 99.83%)d 0.49( 0.05%) 0.0004 0.0334 -0.0015 0.0006 0.8503 0.0019 -0.4827 0.0009 0.2059 -0.0035 -0.0057 -0.0196 0.0066 -0.0025 -0.0088 ( 37.12%) -0.6093* C 6 s( 0.01%)p99.99( 99.96%)d 2.95( 0.03%) -0.0004 -0.0063 -0.0075 -0.0022 0.8300 -0.0127 -0.4660 0.0094 0.3054 -0.0036 0.0048 0.0030 0.0055 0.0151 -0.0029 137. (0.00831) BD*( 1) C 5 - H 14 ( 39.35%) 0.6273* C 5 s( 24.47%)p 3.08( 75.47%)d 0.00( 0.06%) 0.0005 -0.4943 -0.0186 0.0022 0.3319 -0.0045 0.2216 -0.0053 -0.7714 0.0169 -0.0058 0.0087 0.0098 0.0043 -0.0196 ( 60.65%) -0.7788* H 14 s(100.00%) -1.0000 -0.0008 138. (0.00947) BD*( 1) C 6 - C 7 ( 48.18%) 0.6941* C 6 s( 36.89%)p 1.71( 63.07%)d 0.00( 0.04%) 0.0001 -0.6072 0.0125 0.0006 -0.2808 -0.0063 -0.0050 0.0099 0.7425 0.0211 -0.0017 0.0126 0.0006 -0.0015 -0.0154 ( 51.82%) -0.7198* C 7 s( 38.54%)p 1.59( 61.40%)d 0.00( 0.06%) -0.0001 -0.6205 0.0190 -0.0017 0.3509 0.0102 -0.0655 0.0021 -0.6969 -0.0302 -0.0036 0.0177 -0.0048 -0.0025 -0.0159 139. (0.01009) BD*( 1) C 6 - H 13 ( 38.47%) 0.6202* C 6 s( 25.75%)p 2.88( 74.20%)d 0.00( 0.05%) 0.0005 -0.5070 -0.0209 0.0007 0.4665 -0.0076 0.6853 -0.0199 -0.2330 -0.0000 -0.0176 0.0071 0.0059 0.0064 0.0085 ( 61.53%) -0.7844* H 13 s(100.00%) -1.0000 -0.0032 140. (0.00426) BD*( 1) C 7 - C 8 ( 51.76%) 0.7194* C 7 s( 32.32%)p 2.09( 67.63%)d 0.00( 0.05%) -0.0001 0.5684 -0.0107 -0.0022 -0.1790 0.0062 -0.5935 -0.0036 -0.5399 -0.0207 0.0111 0.0016 0.0168 -0.0092 0.0020 ( 48.24%) -0.6945* C 8 s( 28.89%)p 2.46( 71.06%)d 0.00( 0.05%) 0.0003 0.5374 -0.0119 -0.0001 0.1546 0.0067 0.6084 0.0105 0.5625 0.0026 0.0046 0.0050 0.0182 -0.0094 0.0033 141. (0.00905) BD*( 1) C 7 - H 12 ( 39.82%) 0.6310* C 7 s( 29.10%)p 2.43( 70.83%)d 0.00( 0.07%) 0.0003 -0.5392 -0.0160 0.0014 -0.5781 0.0006 -0.5618 0.0133 0.2415 0.0012 -0.0228 0.0103 0.0057 0.0012 0.0071 ( 60.18%) -0.7757* H 12 s(100.00%) -1.0000 0.0000 142. (0.00202) BD*( 1) C 8 - H 9 ( 37.21%) 0.6100* C 8 s( 23.31%)p 3.29( 76.63%)d 0.00( 0.06%) -0.0000 -0.4828 -0.0037 -0.0000 0.2978 0.0031 -0.3420 0.0116 0.7487 0.0002 0.0070 -0.0104 0.0153 0.0026 -0.0127 ( 62.79%) -0.7924* H 9 s(100.00%) -1.0000 -0.0037 143. (0.00221) BD*( 1) C 8 - H 10 ( 37.09%) 0.6090* C 8 s( 23.68%)p 3.22( 76.26%)d 0.00( 0.06%) 0.0000 -0.4866 -0.0036 -0.0001 -0.7278 0.0090 0.4475 0.0068 0.1802 0.0031 0.0166 0.0057 -0.0034 -0.0117 0.0098 ( 62.91%) -0.7931* H 10 s(100.00%) -1.0000 -0.0047 144. (0.00382) BD*( 1) C 8 - H 11 ( 38.27%) 0.6186* C 8 s( 24.12%)p 3.14( 75.82%)d 0.00( 0.06%) 0.0001 -0.4911 -0.0041 0.0000 0.5973 -0.0045 0.5582 0.0040 -0.2992 0.0147 -0.0184 0.0099 0.0093 -0.0014 0.0077 ( 61.73%) -0.7857* H 11 s(100.00%) -1.0000 -0.0015 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 48.8 254.9 -- -- -- 132.0 73.9 1.2 2. BD ( 1) C 1 - H 18 148.4 310.9 149.2 312.3 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 23.7 354.0 26.8 350.0 3.5 159.4 179.0 3.6 7. BD ( 1) C 3 - C 4 43.6 255.0 44.5 259.1 3.0 138.1 71.8 2.7 8. BD ( 2) C 3 - C 4 43.6 255.0 107.9 330.8 93.5 78.3 150.5 88.7 9. BD ( 1) C 3 - H 16 75.6 53.9 73.9 55.4 2.2 -- -- -- 10. BD ( 1) C 4 - C 5 90.0 243.1 90.8 241.6 1.7 90.8 61.6 1.7 11. BD ( 1) C 4 - H 15 25.0 48.8 27.5 33.4 7.2 -- -- -- 12. BD ( 1) C 5 - C 6 136.4 255.0 138.1 251.8 2.7 44.5 79.1 3.0 13. BD ( 2) C 5 - C 6 136.4 255.0 78.3 330.5 88.7 107.9 150.8 93.5 14. BD ( 1) C 5 - H 14 25.0 228.8 27.5 213.4 7.2 -- -- -- 15. BD ( 1) C 6 - C 7 156.3 354.0 159.4 359.0 3.6 26.8 170.0 3.5 16. BD ( 1) C 6 - H 13 75.6 233.9 73.9 235.4 2.2 -- -- -- 17. BD ( 1) C 7 - C 8 131.2 254.9 132.0 253.9 1.2 -- -- -- 19. BD ( 1) C 8 - H 9 148.4 130.9 149.2 132.3 1.1 -- -- -- 30. LP*( 1) C 2 -- -- 114.1 321.4 -- -- -- -- 31. LP*( 1) C 7 -- -- 114.1 141.4 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 / 52. RY*( 1) C 3 0.98 1.80 0.053 1. BD ( 1) C 1 - C 2 /125. BD*( 1) C 1 - H 18 0.30 1.03 0.022 1. BD ( 1) C 1 - C 2 /126. BD*( 1) C 1 - H 19 0.28 1.03 0.021 1. BD ( 1) C 1 - C 2 /128. BD*( 1) C 2 - C 3 1.09 1.29 0.047 1. BD ( 1) C 1 - C 2 /130. BD*( 1) C 3 - C 4 1.82 1.29 0.061 2. BD ( 1) C 1 - H 18 / 30. LP*( 1) C 2 3.16 0.45 0.053 2. BD ( 1) C 1 - H 18 / 44. RY*( 3) C 2 0.36 1.58 0.030 2. BD ( 1) C 1 - H 18 /128. BD*( 1) C 2 - C 3 0.77 1.17 0.038 3. BD ( 1) C 1 - H 19 / 30. LP*( 1) C 2 3.33 0.45 0.055 3. BD ( 1) C 1 - H 19 / 44. RY*( 3) C 2 0.35 1.58 0.030 3. BD ( 1) C 1 - H 19 /128. BD*( 1) C 2 - C 3 0.77 1.17 0.038 4. BD ( 1) C 1 - H 20 / 43. RY*( 2) C 2 0.39 1.28 0.028 4. BD ( 1) C 1 - H 20 /129. BD*( 1) C 2 - H 17 1.42 0.96 0.047 5. BD ( 1) C 2 - C 3 / 32. RY*( 1) C 1 0.54 1.50 0.036 5. BD ( 1) C 2 - C 3 / 62. RY*( 1) C 4 0.67 1.91 0.045 5. BD ( 1) C 2 - C 3 / 63. RY*( 2) C 4 0.74 1.51 0.043 5. BD ( 1) C 2 - C 3 /124. BD*( 1) C 1 - C 2 0.78 1.16 0.038 5. BD ( 1) C 2 - C 3 /129. BD*( 1) C 2 - H 17 0.60 1.18 0.034 5. BD ( 1) C 2 - C 3 /130. BD*( 1) C 3 - C 4 2.66 1.40 0.077 5. BD ( 1) C 2 - C 3 /132. BD*( 1) C 3 - H 16 0.66 1.16 0.035 5. BD ( 1) C 2 - C 3 /134. BD*( 1) C 4 - H 15 0.87 1.16 0.040 6. BD ( 1) C 2 - H 17 / 31. LP*( 1) C 7 0.55 0.46 0.022 6. BD ( 1) C 2 - H 17 / 32. RY*( 1) C 1 0.37 1.28 0.028 6. BD ( 1) C 2 - H 17 / 52. RY*( 1) C 3 0.25 1.69 0.026 6. BD ( 1) C 2 - H 17 / 53. RY*( 2) C 3 0.58 1.27 0.035 6. BD ( 1) C 2 - H 17 /127. BD*( 1) C 1 - H 20 1.16 0.92 0.041 6. BD ( 1) C 2 - H 17 /128. BD*( 1) C 2 - C 3 0.62 1.18 0.034 6. BD ( 1) C 2 - H 17 /132. BD*( 1) C 3 - H 16 2.15 0.94 0.057 7. BD ( 1) C 3 - C 4 / 42. RY*( 1) C 2 1.02 1.90 0.056 7. BD ( 1) C 3 - C 4 / 72. RY*( 1) C 5 0.33 1.90 0.032 7. BD ( 1) C 3 - C 4 / 73. RY*( 2) C 5 0.99 1.51 0.049 7. BD ( 1) C 3 - C 4 /124. BD*( 1) C 1 - C 2 1.34 1.15 0.050 7. BD ( 1) C 3 - C 4 /128. BD*( 1) C 2 - C 3 2.44 1.40 0.074 7. BD ( 1) C 3 - C 4 /132. BD*( 1) C 3 - H 16 0.66 1.16 0.035 7. BD ( 1) C 3 - C 4 /133. BD*( 1) C 4 - C 5 2.48 1.40 0.074 7. BD ( 1) C 3 - C 4 /134. BD*( 1) C 4 - H 15 0.64 1.16 0.034 7. BD ( 1) C 3 - C 4 /137. BD*( 1) C 5 - H 14 0.74 1.16 0.037 8. BD ( 2) C 3 - C 4 / 30. LP*( 1) C 2 43.38 0.19 0.116 8. BD ( 2) C 3 - C 4 / 47. RY*( 6) C 2 0.44 1.91 0.041 8. BD ( 2) C 3 - C 4 /131. BD*( 2) C 3 - C 4 0.58 0.32 0.019 8. BD ( 2) C 3 - C 4 /136. BD*( 2) C 5 - C 6 6.40 0.32 0.063 8. BD ( 2) C 3 - C 4 /137. BD*( 1) C 5 - H 14 0.36 0.67 0.022 9. BD ( 1) C 3 - H 16 / 30. LP*( 1) C 2 0.48 0.46 0.021 9. BD ( 1) C 3 - H 16 / 42. RY*( 1) C 2 0.38 1.67 0.032 9. BD ( 1) C 3 - H 16 / 43. RY*( 2) C 2 0.38 1.27 0.028 9. BD ( 1) C 3 - H 16 / 62. RY*( 1) C 4 0.69 1.68 0.043 9. BD ( 1) C 3 - H 16 /128. BD*( 1) C 2 - C 3 0.57 1.17 0.033 9. BD ( 1) C 3 - H 16 /129. BD*( 1) C 2 - H 17 2.57 0.96 0.063 9. BD ( 1) C 3 - H 16 /130. BD*( 1) C 3 - C 4 0.62 1.17 0.034 9. BD ( 1) C 3 - H 16 /133. BD*( 1) C 4 - C 5 2.93 1.18 0.074 9. BD ( 1) C 3 - H 16 /134. BD*( 1) C 4 - H 15 0.25 0.94 0.019 10. BD ( 1) C 4 - C 5 / 52. RY*( 1) C 3 0.40 1.91 0.035 10. BD ( 1) C 4 - C 5 / 53. RY*( 2) C 3 0.99 1.49 0.049 10. BD ( 1) C 4 - C 5 / 82. RY*( 1) C 6 0.40 1.91 0.035 10. BD ( 1) C 4 - C 5 / 83. RY*( 2) C 6 0.99 1.49 0.049 10. BD ( 1) C 4 - C 5 /130. BD*( 1) C 3 - C 4 2.70 1.40 0.078 10. BD ( 1) C 4 - C 5 /132. BD*( 1) C 3 - H 16 0.92 1.16 0.041 10. BD ( 1) C 4 - C 5 /134. BD*( 1) C 4 - H 15 0.60 1.16 0.033 10. BD ( 1) C 4 - C 5 /135. BD*( 1) C 5 - C 6 2.70 1.40 0.078 10. BD ( 1) C 4 - C 5 /137. BD*( 1) C 5 - H 14 0.60 1.16 0.033 10. BD ( 1) C 4 - C 5 /139. BD*( 1) C 6 - H 13 0.92 1.16 0.041 11. BD ( 1) C 4 - H 15 / 52. RY*( 1) C 3 0.63 1.67 0.041 11. BD ( 1) C 4 - H 15 / 72. RY*( 1) C 5 0.62 1.66 0.041 11. BD ( 1) C 4 - H 15 /128. BD*( 1) C 2 - C 3 3.23 1.16 0.078 11. BD ( 1) C 4 - H 15 /130. BD*( 1) C 3 - C 4 0.49 1.16 0.030 11. BD ( 1) C 4 - H 15 /131. BD*( 2) C 3 - C 4 0.36 0.56 0.018 11. BD ( 1) C 4 - H 15 /132. BD*( 1) C 3 - H 16 0.28 0.92 0.020 11. BD ( 1) C 4 - H 15 /133. BD*( 1) C 4 - C 5 0.45 1.16 0.029 11. BD ( 1) C 4 - H 15 /135. BD*( 1) C 5 - C 6 2.98 1.16 0.074 11. BD ( 1) C 4 - H 15 /136. BD*( 2) C 5 - C 6 0.77 0.56 0.027 12. BD ( 1) C 5 - C 6 / 62. RY*( 1) C 4 0.33 1.90 0.032 12. BD ( 1) C 5 - C 6 / 63. RY*( 2) C 4 0.99 1.51 0.049 12. BD ( 1) C 5 - C 6 / 92. RY*( 1) C 7 1.02 1.90 0.056 12. BD ( 1) C 5 - C 6 /133. BD*( 1) C 4 - C 5 2.48 1.40 0.074 12. BD ( 1) C 5 - C 6 /134. BD*( 1) C 4 - H 15 0.74 1.16 0.037 12. BD ( 1) C 5 - C 6 /137. BD*( 1) C 5 - H 14 0.64 1.16 0.034 12. BD ( 1) C 5 - C 6 /138. BD*( 1) C 6 - C 7 2.44 1.40 0.074 12. BD ( 1) C 5 - C 6 /139. BD*( 1) C 6 - H 13 0.66 1.16 0.035 12. BD ( 1) C 5 - C 6 /140. BD*( 1) C 7 - C 8 1.34 1.15 0.050 13. BD ( 2) C 5 - C 6 / 31. LP*( 1) C 7 43.38 0.19 0.116 13. BD ( 2) C 5 - C 6 / 97. RY*( 6) C 7 0.44 1.91 0.041 13. BD ( 2) C 5 - C 6 /131. BD*( 2) C 3 - C 4 6.40 0.32 0.063 13. BD ( 2) C 5 - C 6 /134. BD*( 1) C 4 - H 15 0.36 0.67 0.022 13. BD ( 2) C 5 - C 6 /136. BD*( 2) C 5 - C 6 0.58 0.32 0.019 14. BD ( 1) C 5 - H 14 / 62. RY*( 1) C 4 0.62 1.66 0.041 14. BD ( 1) C 5 - H 14 / 82. RY*( 1) C 6 0.63 1.67 0.041 14. BD ( 1) C 5 - H 14 /130. BD*( 1) C 3 - C 4 2.98 1.16 0.074 14. BD ( 1) C 5 - H 14 /131. BD*( 2) C 3 - C 4 0.77 0.56 0.027 14. BD ( 1) C 5 - H 14 /133. BD*( 1) C 4 - C 5 0.45 1.16 0.029 14. BD ( 1) C 5 - H 14 /135. BD*( 1) C 5 - C 6 0.49 1.16 0.030 14. BD ( 1) C 5 - H 14 /136. BD*( 2) C 5 - C 6 0.36 0.56 0.018 14. BD ( 1) C 5 - H 14 /138. BD*( 1) C 6 - C 7 3.23 1.16 0.078 14. BD ( 1) C 5 - H 14 /139. BD*( 1) C 6 - H 13 0.28 0.92 0.020 15. BD ( 1) C 6 - C 7 / 72. RY*( 1) C 5 0.67 1.91 0.045 15. BD ( 1) C 6 - C 7 / 73. RY*( 2) C 5 0.74 1.51 0.043 15. BD ( 1) C 6 - C 7 /102. RY*( 1) C 8 0.54 1.50 0.036 15. BD ( 1) C 6 - C 7 /135. BD*( 1) C 5 - C 6 2.66 1.40 0.077 15. BD ( 1) C 6 - C 7 /137. BD*( 1) C 5 - H 14 0.87 1.16 0.040 15. BD ( 1) C 6 - C 7 /139. BD*( 1) C 6 - H 13 0.66 1.16 0.035 15. BD ( 1) C 6 - C 7 /140. BD*( 1) C 7 - C 8 0.78 1.16 0.038 15. BD ( 1) C 6 - C 7 /141. BD*( 1) C 7 - H 12 0.60 1.18 0.034 16. BD ( 1) C 6 - H 13 / 31. LP*( 1) C 7 0.48 0.46 0.021 16. BD ( 1) C 6 - H 13 / 72. RY*( 1) C 5 0.69 1.68 0.043 16. BD ( 1) C 6 - H 13 / 92. RY*( 1) C 7 0.38 1.67 0.032 16. BD ( 1) C 6 - H 13 / 93. RY*( 2) C 7 0.38 1.27 0.028 16. BD ( 1) C 6 - H 13 /133. BD*( 1) C 4 - C 5 2.93 1.18 0.074 16. BD ( 1) C 6 - H 13 /135. BD*( 1) C 5 - C 6 0.62 1.17 0.034 16. BD ( 1) C 6 - H 13 /137. BD*( 1) C 5 - H 14 0.25 0.94 0.019 16. BD ( 1) C 6 - H 13 /138. BD*( 1) C 6 - C 7 0.57 1.17 0.033 16. BD ( 1) C 6 - H 13 /141. BD*( 1) C 7 - H 12 2.57 0.96 0.063 17. BD ( 1) C 7 - C 8 / 82. RY*( 1) C 6 0.98 1.80 0.053 17. BD ( 1) C 7 - C 8 /135. BD*( 1) C 5 - C 6 1.82 1.29 0.061 17. BD ( 1) C 7 - C 8 /138. BD*( 1) C 6 - C 7 1.09 1.29 0.047 17. BD ( 1) C 7 - C 8 /142. BD*( 1) C 8 - H 9 0.30 1.03 0.022 17. BD ( 1) C 7 - C 8 /143. BD*( 1) C 8 - H 10 0.28 1.03 0.021 18. BD ( 1) C 7 - H 12 / 30. LP*( 1) C 2 0.55 0.46 0.022 18. BD ( 1) C 7 - H 12 / 82. RY*( 1) C 6 0.25 1.69 0.026 18. BD ( 1) C 7 - H 12 / 83. RY*( 2) C 6 0.58 1.27 0.035 18. BD ( 1) C 7 - H 12 /102. RY*( 1) C 8 0.37 1.28 0.028 18. BD ( 1) C 7 - H 12 /138. BD*( 1) C 6 - C 7 0.62 1.18 0.034 18. BD ( 1) C 7 - H 12 /139. BD*( 1) C 6 - H 13 2.15 0.94 0.057 18. BD ( 1) C 7 - H 12 /144. BD*( 1) C 8 - H 11 1.16 0.92 0.041 19. BD ( 1) C 8 - H 9 / 31. LP*( 1) C 7 3.16 0.45 0.053 19. BD ( 1) C 8 - H 9 / 94. RY*( 3) C 7 0.36 1.58 0.030 19. BD ( 1) C 8 - H 9 /138. BD*( 1) C 6 - C 7 0.77 1.17 0.038 20. BD ( 1) C 8 - H 10 / 31. LP*( 1) C 7 3.33 0.45 0.055 20. BD ( 1) C 8 - H 10 / 94. RY*( 3) C 7 0.35 1.58 0.030 20. BD ( 1) C 8 - H 10 /138. BD*( 1) C 6 - C 7 0.77 1.17 0.038 21. BD ( 1) C 8 - H 11 / 93. RY*( 2) C 7 0.39 1.28 0.028 21. BD ( 1) C 8 - H 11 /141. BD*( 1) C 7 - H 12 1.42 0.96 0.047 22. CR ( 1) C 1 / 45. RY*( 4) C 2 0.27 11.48 0.070 22. CR ( 1) C 1 /128. BD*( 1) C 2 - C 3 0.29 10.75 0.071 23. CR ( 1) C 2 / 33. RY*( 2) C 1 0.67 10.72 0.107 23. CR ( 1) C 2 / 53. RY*( 2) C 3 1.07 10.81 0.136 23. CR ( 1) C 2 /128. BD*( 1) C 2 - C 3 0.36 10.72 0.079 23. CR ( 1) C 2 /130. BD*( 1) C 3 - C 4 0.67 10.72 0.108 23. CR ( 1) C 2 /132. BD*( 1) C 3 - H 16 0.32 10.48 0.073 24. CR ( 1) C 3 / 43. RY*( 2) C 2 1.33 10.80 0.152 24. CR ( 1) C 3 / 63. RY*( 2) C 4 0.86 10.81 0.122 24. CR ( 1) C 3 / 65. RY*( 4) C 4 0.32 11.29 0.076 24. CR ( 1) C 3 /124. BD*( 1) C 1 - C 2 0.41 10.46 0.083 24. CR ( 1) C 3 /128. BD*( 1) C 2 - C 3 0.33 10.70 0.076 24. CR ( 1) C 3 /129. BD*( 1) C 2 - H 17 0.38 10.48 0.080 24. CR ( 1) C 3 /133. BD*( 1) C 4 - C 5 0.76 10.71 0.114 25. CR ( 1) C 4 / 53. RY*( 2) C 3 0.87 10.79 0.122 25. CR ( 1) C 4 / 54. RY*( 3) C 3 0.36 11.35 0.081 25. CR ( 1) C 4 / 73. RY*( 2) C 5 0.86 10.81 0.122 25. CR ( 1) C 4 /128. BD*( 1) C 2 - C 3 0.70 10.70 0.110 25. CR ( 1) C 4 /132. BD*( 1) C 3 - H 16 0.30 10.46 0.071 25. CR ( 1) C 4 /135. BD*( 1) C 5 - C 6 0.78 10.70 0.116 26. CR ( 1) C 5 / 63. RY*( 2) C 4 0.86 10.81 0.122 26. CR ( 1) C 5 / 83. RY*( 2) C 6 0.87 10.79 0.122 26. CR ( 1) C 5 / 84. RY*( 3) C 6 0.36 11.35 0.081 26. CR ( 1) C 5 /130. BD*( 1) C 3 - C 4 0.78 10.70 0.116 26. CR ( 1) C 5 /138. BD*( 1) C 6 - C 7 0.70 10.70 0.110 26. CR ( 1) C 5 /139. BD*( 1) C 6 - H 13 0.30 10.46 0.071 27. CR ( 1) C 6 / 73. RY*( 2) C 5 0.86 10.81 0.122 27. CR ( 1) C 6 / 75. RY*( 4) C 5 0.32 11.29 0.076 27. CR ( 1) C 6 / 93. RY*( 2) C 7 1.33 10.80 0.152 27. CR ( 1) C 6 /133. BD*( 1) C 4 - C 5 0.76 10.71 0.114 27. CR ( 1) C 6 /138. BD*( 1) C 6 - C 7 0.33 10.70 0.076 27. CR ( 1) C 6 /140. BD*( 1) C 7 - C 8 0.41 10.46 0.083 27. CR ( 1) C 6 /141. BD*( 1) C 7 - H 12 0.38 10.48 0.080 28. CR ( 1) C 7 / 83. RY*( 2) C 6 1.07 10.81 0.136 28. CR ( 1) C 7 /103. RY*( 2) C 8 0.67 10.72 0.107 28. CR ( 1) C 7 /135. BD*( 1) C 5 - C 6 0.67 10.72 0.108 28. CR ( 1) C 7 /138. BD*( 1) C 6 - C 7 0.36 10.72 0.079 28. CR ( 1) C 7 /139. BD*( 1) C 6 - H 13 0.32 10.48 0.073 29. CR ( 1) C 8 / 95. RY*( 4) C 7 0.27 11.48 0.070 29. CR ( 1) C 8 /138. BD*( 1) C 6 - C 7 0.29 10.75 0.071 30. LP*( 1) C 2 / 44. RY*( 3) C 2 0.31 1.12 0.051 30. LP*( 1) C 2 / 47. RY*( 6) C 2 0.34 1.71 0.066 30. LP*( 1) C 2 /125. BD*( 1) C 1 - H 18 0.87 0.46 0.054 30. LP*( 1) C 2 /126. BD*( 1) C 1 - H 19 0.84 0.46 0.053 30. LP*( 1) C 2 /131. BD*( 2) C 3 - C 4 12.40 0.12 0.097 31. LP*( 1) C 7 / 94. RY*( 3) C 7 0.31 1.12 0.051 31. LP*( 1) C 7 / 97. RY*( 6) C 7 0.34 1.71 0.066 31. LP*( 1) C 7 /136. BD*( 2) C 5 - C 6 12.40 0.12 0.097 31. LP*( 1) C 7 /142. BD*( 1) C 8 - H 9 0.87 0.46 0.054 31. LP*( 1) C 7 /143. BD*( 1) C 8 - H 10 0.84 0.46 0.053 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H12) 1. BD ( 1) C 1 - C 2 0.99403 -0.60210 130(v),128(g),52(v),125(g) 126(g) 2. BD ( 1) C 1 - H 18 0.98241 -0.48371 30(v),128(v),44(v) 3. BD ( 1) C 1 - H 19 0.98174 -0.48417 30(v),128(v),44(v) 4. BD ( 1) C 1 - H 20 0.99583 -0.48957 129(v),43(v) 5. BD ( 1) C 2 - C 3 0.99074 -0.71322 130(g),134(v),124(g),63(v) 62(v),132(g),129(g),32(v) 6. BD ( 1) C 2 - H 17 0.98640 -0.49150 132(v),127(v),31(r),128(g) 53(v),32(v) 7. BD ( 1) C 3 - C 4 0.98741 -0.70803 133(g),128(g),124(v),42(v) 73(v),137(v),132(g),134(g) 72(v) 8. BD ( 2) C 3 - C 4 0.78259 -0.22274 30(v),136(v),131(g),47(v) 137(v) 9. BD ( 1) C 3 - H 16 0.98418 -0.48462 133(v),129(v),62(v),130(g) 30(v),128(g),43(v),42(v) 10. BD ( 1) C 4 - C 5 0.98731 -0.71081 130(g),135(g),53(v),83(v) 132(v),139(v),134(g),137(g) 52(v),82(v) 11. BD ( 1) C 4 - H 15 0.98056 -0.46954 128(v),135(v),136(v),52(v) 72(v),130(g),133(g),131(g) 132(v) 12. BD ( 1) C 5 - C 6 0.98741 -0.70803 133(g),138(g),140(v),92(v) 63(v),134(v),139(g),137(g) 62(v) 13. BD ( 2) C 5 - C 6 0.78259 -0.22274 31(v),131(v),136(g),97(v) 134(v) 14. BD ( 1) C 5 - H 14 0.98056 -0.46954 138(v),130(v),131(v),82(v) 62(v),135(g),133(g),136(g) 139(v) 15. BD ( 1) C 6 - C 7 0.99074 -0.71322 135(g),137(v),140(g),73(v) 72(v),139(g),141(g),102(v) 16. BD ( 1) C 6 - H 13 0.98418 -0.48462 133(v),141(v),72(v),135(g) 31(v),138(g),93(v),92(v) 17. BD ( 1) C 7 - C 8 0.99403 -0.60210 135(v),138(g),82(v),142(g) 143(g) 18. BD ( 1) C 7 - H 12 0.98640 -0.49150 139(v),144(v),30(r),138(g) 83(v),102(v) 19. BD ( 1) C 8 - H 9 0.98241 -0.48371 31(v),138(v),94(v) 20. BD ( 1) C 8 - H 10 0.98174 -0.48417 31(v),138(v),94(v) 21. BD ( 1) C 8 - H 11 0.99583 -0.48957 141(v),93(v) 22. CR ( 1) C 1 0.99972 -10.05873 128(v),45(v) 23. CR ( 1) C 2 0.99954 -10.03301 53(v),130(v),33(v),128(g) 132(v) 24. CR ( 1) C 3 0.99948 -10.01293 43(v),63(v),133(v),124(v) 129(v),128(g),65(v) 25. CR ( 1) C 4 0.99950 -10.00916 53(v),73(v),135(v),128(v) 54(v),132(v) 26. CR ( 1) C 5 0.99950 -10.00916 83(v),63(v),130(v),138(v) 84(v),139(v) 27. CR ( 1) C 6 0.99948 -10.01293 93(v),73(v),133(v),140(v) 141(v),138(g),75(v) 28. CR ( 1) C 7 0.99954 -10.03301 83(v),135(v),103(v),138(g) 139(v) 29. CR ( 1) C 8 0.99972 -10.05873 138(v),95(v) 30. LP*( 1) C 2 0.21368 -0.02940 31(r),131(v),125(v),126(v) 47(g),44(g) 31. LP*( 1) C 7 0.21368 -0.02940 30(r),136(v),142(v),143(v) 97(g),94(g) 32. RY*( 1) C 1 0.00133 0.78695 33. RY*( 2) C 1 0.00026 0.69180 34. RY*( 3) C 1 0.00009 1.72370 35. RY*( 4) C 1 0.00001 1.56272 36. RY*( 5) C 1 0.00001 1.89362 37. RY*( 6) C 1 0.00000 3.87820 38. RY*( 7) C 1 0.00001 1.13143 39. RY*( 8) C 1 0.00001 2.15112 40. RY*( 9) C 1 0.00000 1.89226 41. RY*( 10) C 1 0.00000 1.85468 42. RY*( 1) C 2 0.00190 1.18983 43. RY*( 2) C 2 0.00118 0.78816 44. RY*( 3) C 2 0.00059 1.09354 45. RY*( 4) C 2 0.00016 1.41998 46. RY*( 5) C 2 0.00005 2.06807 47. RY*( 6) C 2 0.00003 1.68262 48. RY*( 7) C 2 0.00002 2.41069 49. RY*( 8) C 2 0.00002 2.26261 50. RY*( 9) C 2 0.00000 2.00390 51. RY*( 10) C 2 0.00000 3.59962 52. RY*( 1) C 3 0.00291 1.19955 53. RY*( 2) C 3 0.00167 0.77905 54. RY*( 3) C 3 0.00023 1.34442 55. RY*( 4) C 3 0.00016 1.00061 56. RY*( 5) C 3 0.00006 2.08378 57. RY*( 6) C 3 0.00002 1.98174 58. RY*( 7) C 3 0.00002 2.06003 59. RY*( 8) C 3 0.00001 2.51297 60. RY*( 9) C 3 0.00002 3.83179 61. RY*( 10) C 3 0.00000 1.94386 62. RY*( 1) C 4 0.00310 1.19467 63. RY*( 2) C 4 0.00159 0.80084 64. RY*( 3) C 4 0.00027 1.42717 65. RY*( 4) C 4 0.00021 1.27616 66. RY*( 5) C 4 0.00013 2.02982 67. RY*( 6) C 4 0.00004 2.20329 68. RY*( 7) C 4 0.00002 3.48293 69. RY*( 8) C 4 0.00000 2.10453 70. RY*( 9) C 4 0.00001 2.20162 71. RY*( 10) C 4 0.00001 2.17166 72. RY*( 1) C 5 0.00310 1.19467 73. RY*( 2) C 5 0.00159 0.80084 74. RY*( 3) C 5 0.00027 1.42717 75. RY*( 4) C 5 0.00021 1.27616 76. RY*( 5) C 5 0.00013 2.02982 77. RY*( 6) C 5 0.00004 2.20329 78. RY*( 7) C 5 0.00002 3.48293 79. RY*( 8) C 5 0.00000 2.10453 80. RY*( 9) C 5 0.00001 2.20162 81. RY*( 10) C 5 0.00001 2.17166 82. RY*( 1) C 6 0.00291 1.19955 83. RY*( 2) C 6 0.00167 0.77905 84. RY*( 3) C 6 0.00023 1.34442 85. RY*( 4) C 6 0.00016 1.00061 86. RY*( 5) C 6 0.00006 2.08378 87. RY*( 6) C 6 0.00002 1.98174 88. RY*( 7) C 6 0.00002 2.06003 89. RY*( 8) C 6 0.00001 2.51297 90. RY*( 9) C 6 0.00002 3.83179 91. RY*( 10) C 6 0.00000 1.94386 92. RY*( 1) C 7 0.00190 1.18983 93. RY*( 2) C 7 0.00118 0.78816 94. RY*( 3) C 7 0.00059 1.09354 95. RY*( 4) C 7 0.00016 1.41998 96. RY*( 5) C 7 0.00005 2.06807 97. RY*( 6) C 7 0.00003 1.68262 98. RY*( 7) C 7 0.00002 2.41069 99. RY*( 8) C 7 0.00002 2.26261 100. RY*( 9) C 7 0.00000 2.00390 101. RY*( 10) C 7 0.00000 3.59962 102. RY*( 1) C 8 0.00133 0.78695 103. RY*( 2) C 8 0.00026 0.69180 104. RY*( 3) C 8 0.00009 1.72370 105. RY*( 4) C 8 0.00001 1.56272 106. RY*( 5) C 8 0.00001 1.89362 107. RY*( 6) C 8 0.00000 3.87820 108. RY*( 7) C 8 0.00001 1.13143 109. RY*( 8) C 8 0.00001 2.15112 110. RY*( 9) C 8 0.00000 1.89226 111. RY*( 10) C 8 0.00000 1.85468 112. RY*( 1) H 9 0.00034 0.65614 113. RY*( 1) H 10 0.00034 0.65554 114. RY*( 1) H 11 0.00051 0.66612 115. RY*( 1) H 12 0.00071 0.71539 116. RY*( 1) H 13 0.00070 0.62719 117. RY*( 1) H 14 0.00069 0.62548 118. RY*( 1) H 15 0.00069 0.62548 119. RY*( 1) H 16 0.00070 0.62719 120. RY*( 1) H 17 0.00071 0.71539 121. RY*( 1) H 18 0.00034 0.65614 122. RY*( 1) H 19 0.00034 0.65554 123. RY*( 1) H 20 0.00051 0.66612 124. BD*( 1) C 1 - C 2 0.00426 0.44305 125. BD*( 1) C 1 - H 18 0.00202 0.42831 126. BD*( 1) C 1 - H 19 0.00221 0.42976 127. BD*( 1) C 1 - H 20 0.00382 0.42805 128. BD*( 1) C 2 - C 3 0.00947 0.68766 129. BD*( 1) C 2 - H 17 0.00905 0.47050 130. BD*( 1) C 3 - C 4 0.01152 0.68925 131. BD*( 2) C 3 - C 4 0.04269 0.09381 132. BD*( 1) C 3 - H 16 0.01009 0.45146 133. BD*( 1) C 4 - C 5 0.01137 0.69376 134. BD*( 1) C 4 - H 15 0.00831 0.45138 135. BD*( 1) C 5 - C 6 0.01152 0.68925 136. BD*( 2) C 5 - C 6 0.04269 0.09381 137. BD*( 1) C 5 - H 14 0.00831 0.45138 138. BD*( 1) C 6 - C 7 0.00947 0.68766 139. BD*( 1) C 6 - H 13 0.01009 0.45146 140. BD*( 1) C 7 - C 8 0.00426 0.44305 141. BD*( 1) C 7 - H 12 0.00905 0.47050 142. BD*( 1) C 8 - H 9 0.00202 0.42831 143. BD*( 1) C 8 - H 10 0.00221 0.42976 144. BD*( 1) C 8 - H 11 0.00382 0.42805 ------------------------------- Total Lewis 28.31556 ( 97.6399%) Valence non-Lewis 0.64561 ( 2.2262%) Rydberg non-Lewis 0.03883 ( 0.1339%) ------------------------------- Total unit 1 29.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-2-48\SP\UB3LYP\6-31G(d)\C8H12(3)\AVANAARTSEN\22-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C8H12\\0,3\C\C,1,1.507100097\C,2,1.342743877,1,123.6911724\C,3,1.3 44829524,2,128.2455116,1,176.9002025,0\C,4,1.345150891,3,132.4829713,2 ,14.15160396,0\C,5,1.344829524,4,132.4829713,3,22.23732269,0\C,6,1.342 743877,5,128.2455116,4,14.15160396,0\C,7,1.507100097,6,123.6911724,5,1 76.9002025,0\H,8,1.113890768,7,109.8901136,6,123.9870612,0\H,8,1.11387 6767,7,110.0744205,6,-116.7486857,0\H,8,1.11369739,7,112.8091891,6,3.8 3531983,0\H,7,1.101037372,8,114.857177,9,-59.79635919,0\H,6,1.10392788 ,5,116.3290481,4,-173.3643639,0\H,5,1.105922205,4,114.1950243,3,-162.3 412861,0\H,4,1.105922205,3,113.1881289,2,-161.3050333,0\H,3,1.10392788 ,2,115.0423888,1,4.33496672,0\H,2,1.101037372,1,114.857177,3,176.21657 96,0\H,1,1.113890768,2,109.8901136,3,123.9870612,0\H,1,1.113876767,2,1 10.0744205,3,-116.7486857,0\H,1,1.11369739,2,112.8091891,3,3.83531983, 0\\Version=ES64L-G16RevB.01\State=3-B\HF=-311.9342317\S2=2.017721\S2-1 =0.\S2A=2.000161\RMSD=7.897e-09\Dipole=-0.1407504,-0.076433,-0.1400011 \Quadrupole=0.6349717,-1.7771615,1.1421898,1.177226,-0.4274548,0.25025 35\PG=C02 [X(C8H12)]\\@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 1 minutes 44.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 44.6 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 22:03:59 2019.