Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610667/Gau-19402.inp" -scrdir="/scratch/webmo-5066/610667/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19403. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----- C8H12 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 8 A10 9 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 4 A14 5 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.49974 B2 1.34241 B3 1.46848 B4 1.35238 B5 1.46848 B6 1.34241 B7 1.49974 B8 1.09936 B9 1.09549 B10 1.09896 B11 1.08903 B12 1.09251 B13 1.09114 B14 1.09114 B15 1.09251 B16 1.08903 B17 1.09936 B18 1.09549 B19 1.09896 A1 124.55177 A2 127.97694 A3 132.00777 A4 132.00777 A5 127.97694 A6 124.55177 A7 111.30627 A8 111.6669 A9 111.2863 A10 116.40625 A11 114.35081 A12 115.02411 A13 115.02411 A14 114.35081 A15 116.40625 A16 111.30627 A17 111.6669 A18 111.2863 D1 -176.42318 D2 -32.62863 D3 -6.71094 D4 -32.62863 D5 -176.42318 D6 -120.89458 D7 -0.10642 D8 120.72329 D9 59.43356 D10 152.812 D11 174.26683 D12 174.26683 D13 152.812 D14 -179.67185 D15 -120.89458 D16 -0.10642 D17 120.72329 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 1.499744 3 6 0 1.105624 0.000000 2.261090 4 6 0 1.194638 -0.072215 3.725094 5 6 0 0.386114 0.391560 4.704952 6 6 0 -0.808568 1.244832 4.671682 7 6 0 -1.087314 2.242901 3.818329 8 6 0 -2.301993 3.118631 3.901298 9 1 0 -2.904806 3.053481 2.984251 10 1 0 -2.941661 2.843917 4.747142 11 1 0 -2.024553 4.176045 4.013663 12 1 0 -0.394163 2.451968 3.004806 13 1 0 -1.501096 1.082802 5.500979 14 1 0 0.669963 0.095820 5.716167 15 1 0 2.074954 -0.615787 4.071736 16 1 0 2.070051 -0.033997 1.748929 17 1 0 -0.975388 -0.005586 1.984072 18 1 0 -0.525898 0.878901 -0.399458 19 1 0 1.018086 0.001891 -0.404465 20 1 0 -0.523149 -0.880268 -0.398955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499744 0.000000 3 C 2.516930 1.342406 0.000000 4 C 3.912633 2.526768 1.468484 0.000000 5 C 4.736980 3.252040 2.577494 1.352376 0.000000 6 C 4.901836 3.502082 3.320345 2.577494 1.468484 7 C 4.559878 3.404217 3.502082 3.252040 2.526768 8 C 5.499560 4.559878 4.901836 4.736980 3.912633 9 H 5.164049 4.468267 5.092176 5.208096 4.569113 10 H 6.267104 5.223679 5.536139 5.163078 4.133995 11 H 6.135769 5.278064 5.505350 5.337994 4.539991 12 H 3.898252 2.903915 2.968943 3.068323 2.782914 13 H 5.804009 4.408586 4.297014 3.428530 2.161720 14 H 5.756092 4.270393 3.483753 2.065888 1.091141 15 H 4.611254 3.361513 2.144115 1.091141 2.065888 16 H 2.710170 2.085272 1.092512 2.161720 3.428530 17 H 2.210872 1.089030 2.099377 2.782914 3.068323 18 H 1.099364 2.157777 3.242352 4.569113 5.208096 19 H 1.095489 2.159286 2.666993 4.133995 5.163078 20 H 1.098965 2.157225 3.240929 4.539991 5.337994 6 7 8 9 10 6 C 0.000000 7 C 1.342406 0.000000 8 C 2.516930 1.499744 0.000000 9 H 3.242352 2.157777 1.099364 0.000000 10 H 2.666993 2.159286 1.095489 1.775686 0.000000 11 H 3.240929 2.157225 1.098965 1.759171 1.775850 12 H 2.099377 1.089030 2.210872 2.581776 3.111126 13 H 1.092512 2.085272 2.710170 3.491117 2.396878 14 H 2.144115 3.361513 4.611254 5.384245 4.640568 15 H 3.483753 4.270393 5.756092 6.280459 6.131244 16 H 4.297014 4.408586 5.804009 5.983957 6.510678 17 H 2.968943 2.903915 3.898252 3.752453 4.429499 18 H 5.092176 4.468267 5.164049 4.673059 6.015371 19 H 5.536139 5.223679 6.267104 6.015371 7.091951 20 H 5.505350 5.278064 6.135769 5.709007 6.797137 11 12 13 14 15 11 H 0.000000 12 H 2.578450 0.000000 13 H 3.471926 3.054635 0.000000 14 H 5.177564 3.746368 2.394564 0.000000 15 H 6.306424 4.079951 4.209047 2.276959 0.000000 16 H 6.294383 3.718817 5.298887 4.209047 2.394564 17 H 4.765084 2.723838 3.718817 4.079951 3.746368 18 H 5.709007 3.752453 5.983957 6.280459 5.384245 19 H 6.797137 4.429499 6.510678 6.131244 4.640568 20 H 6.876898 4.765084 6.294383 6.306424 5.177564 16 17 18 19 20 16 H 0.000000 17 H 3.054635 0.000000 18 H 3.491117 2.581776 0.000000 19 H 2.396878 3.111126 1.775686 0.000000 20 H 3.471926 2.578450 1.759171 1.775850 0.000000 Stoichiometry C8H12 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 -0.250609 2.738336 -1.528345 2 6 0 0.079816 1.700236 -0.497617 3 6 0 -0.555520 1.564471 0.677104 4 6 0 -0.250609 0.628033 1.766396 5 6 0 0.250609 -0.628033 1.766396 6 6 0 0.555520 -1.564471 0.677104 7 6 0 -0.079816 -1.700236 -0.497617 8 6 0 0.250609 -2.738336 -1.528345 9 1 0 0.528837 -2.275896 -2.486124 10 1 0 1.080445 -3.377363 -1.207234 11 1 0 -0.614584 -3.383078 -1.736844 12 1 0 -0.898639 -1.023363 -0.737112 13 1 0 1.346743 -2.281630 0.907826 14 1 0 0.459767 -1.041513 2.754260 15 1 0 -0.459767 1.041513 2.754260 16 1 0 -1.346743 2.281630 0.907826 17 1 0 0.898639 1.023363 -0.737112 18 1 0 -0.528837 2.275896 -2.486124 19 1 0 -1.080445 3.377363 -1.207234 20 1 0 0.614584 3.383078 -1.736844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5166504 1.2362359 0.8678116 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 30 alpha electrons 30 beta electrons nuclear repulsion energy 332.3649399181 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= 2.07D-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: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=81780479. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.020078458 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18456 -10.18381 -10.18363 -10.18363 -10.18094 Alpha occ. eigenvalues -- -10.18094 -10.18082 -10.18082 -0.80958 -0.78361 Alpha occ. eigenvalues -- -0.74907 -0.69782 -0.65946 -0.59267 -0.55463 Alpha occ. eigenvalues -- -0.50752 -0.47461 -0.45114 -0.42278 -0.40905 Alpha occ. eigenvalues -- -0.40838 -0.40546 -0.38917 -0.37330 -0.35220 Alpha occ. eigenvalues -- -0.34236 -0.33102 -0.30442 -0.25969 -0.19726 Alpha virt. eigenvalues -- -0.03291 0.04628 0.09344 0.11421 0.12030 Alpha virt. eigenvalues -- 0.12087 0.13547 0.14458 0.16492 0.17062 Alpha virt. eigenvalues -- 0.17789 0.18638 0.19138 0.19663 0.21054 Alpha virt. eigenvalues -- 0.24643 0.27362 0.32254 0.35232 0.40107 Alpha virt. eigenvalues -- 0.40829 0.45609 0.48069 0.52111 0.54116 Alpha virt. eigenvalues -- 0.54854 0.55653 0.57261 0.57914 0.58845 Alpha virt. eigenvalues -- 0.59703 0.61978 0.64684 0.65896 0.67759 Alpha virt. eigenvalues -- 0.69437 0.72397 0.72641 0.73118 0.74514 Alpha virt. eigenvalues -- 0.77381 0.78175 0.84482 0.86294 0.86621 Alpha virt. eigenvalues -- 0.87449 0.87925 0.89777 0.90834 0.91428 Alpha virt. eigenvalues -- 0.91791 0.92979 0.93884 0.95373 0.96074 Alpha virt. eigenvalues -- 1.00596 1.01803 1.02441 1.09863 1.18082 Alpha virt. eigenvalues -- 1.18767 1.21856 1.30349 1.32495 1.35923 Alpha virt. eigenvalues -- 1.37185 1.40996 1.44028 1.53860 1.54554 Alpha virt. eigenvalues -- 1.61993 1.64432 1.66624 1.73284 1.77474 Alpha virt. eigenvalues -- 1.80411 1.88132 1.89198 1.91462 1.92767 Alpha virt. eigenvalues -- 1.97419 1.98434 2.01039 2.07141 2.08691 Alpha virt. eigenvalues -- 2.11289 2.17148 2.22153 2.23717 2.27071 Alpha virt. eigenvalues -- 2.29769 2.31649 2.33406 2.37646 2.41548 Alpha virt. eigenvalues -- 2.44087 2.44502 2.55122 2.60060 2.64784 Alpha virt. eigenvalues -- 2.68510 2.77327 2.87060 2.94263 2.95372 Alpha virt. eigenvalues -- 3.22996 4.09390 4.12270 4.15877 4.20045 Alpha virt. eigenvalues -- 4.31158 4.37026 4.43495 4.60269 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18456 -10.18381 -10.18363 -10.18363 -10.18094 1 1 C 1S 0.00021 0.00365 0.03344 0.03333 0.68914 2 2S -0.00011 0.00008 0.00151 0.00157 0.03474 3 2PX 0.00001 0.00001 -0.00001 -0.00001 0.00003 4 2PY -0.00000 0.00002 0.00009 0.00014 -0.00004 5 2PZ 0.00002 -0.00002 -0.00014 -0.00014 0.00000 6 3S 0.00097 0.00073 0.00253 0.00188 -0.01228 7 3PX 0.00007 -0.00011 -0.00004 -0.00033 -0.00029 8 3PY -0.00039 -0.00031 -0.00082 -0.00069 0.00064 9 3PZ 0.00024 0.00035 0.00133 0.00118 -0.00049 10 4XX -0.00004 -0.00009 -0.00040 -0.00041 -0.00633 11 4YY -0.00001 -0.00006 -0.00052 -0.00052 -0.00636 12 4ZZ -0.00001 -0.00005 -0.00048 -0.00045 -0.00636 13 4XY -0.00001 0.00001 0.00009 0.00011 0.00001 14 4XZ 0.00000 -0.00002 -0.00005 -0.00007 -0.00001 15 4YZ -0.00003 -0.00000 0.00014 0.00016 0.00003 16 2 C 1S 0.01155 0.08449 0.69342 0.68837 -0.01341 17 2S 0.00054 0.00414 0.03451 0.03421 -0.00075 18 2PX -0.00006 -0.00006 -0.00004 -0.00011 0.00002 19 2PY 0.00004 0.00002 0.00012 0.00005 -0.00012 20 2PZ -0.00008 -0.00009 -0.00008 -0.00005 0.00015 21 3S -0.00043 -0.00205 -0.01076 -0.01045 0.00230 22 3PX 0.00001 0.00040 0.00084 0.00172 -0.00007 23 3PY -0.00033 -0.00002 -0.00096 -0.00080 0.00137 24 3PZ 0.00083 0.00004 0.00006 -0.00092 -0.00192 25 4XX -0.00007 -0.00079 -0.00652 -0.00654 0.00004 26 4YY -0.00014 -0.00083 -0.00657 -0.00652 -0.00004 27 4ZZ -0.00006 -0.00076 -0.00637 -0.00638 -0.00006 28 4XY -0.00002 -0.00004 -0.00003 -0.00004 0.00001 29 4XZ -0.00009 -0.00007 -0.00015 -0.00009 -0.00004 30 4YZ 0.00003 0.00001 -0.00006 -0.00007 0.00012 31 3 C 1S 0.03147 0.05018 0.10285 0.09756 -0.13348 32 2S 0.00141 0.00224 0.00480 0.00447 -0.00676 33 2PX -0.00009 -0.00006 -0.00014 -0.00012 0.00001 34 2PY 0.00019 0.00012 -0.00008 -0.00006 -0.00001 35 2PZ -0.00016 -0.00009 0.00026 0.00027 0.00003 36 3S 0.00154 0.00396 0.00163 0.00195 0.00249 37 3PX 0.00011 0.00082 0.00036 0.00048 0.00041 38 3PY -0.00078 -0.00165 0.00094 0.00115 -0.00004 39 3PZ 0.00095 0.00038 -0.00170 -0.00276 -0.00061 40 4XX -0.00041 -0.00059 -0.00109 -0.00107 0.00125 41 4YY -0.00047 -0.00068 -0.00108 -0.00103 0.00121 42 4ZZ -0.00063 -0.00089 -0.00112 -0.00101 0.00122 43 4XY 0.00002 0.00002 0.00003 0.00002 -0.00003 44 4XZ -0.00002 -0.00005 0.00005 0.00003 -0.00004 45 4YZ 0.00014 0.00013 0.00000 -0.00000 0.00003 46 4 C 1S 0.70103 0.69526 -0.01609 -0.09099 0.00600 47 2S 0.03441 0.03500 -0.00087 -0.00465 0.00026 48 2PX -0.00012 0.00011 0.00001 -0.00002 0.00000 49 2PY 0.00030 -0.00027 -0.00003 -0.00001 0.00004 50 2PZ -0.00006 -0.00013 0.00003 0.00005 -0.00001 51 3S -0.00682 -0.01514 0.00106 0.00225 -0.00014 52 3PX 0.00033 -0.00100 -0.00019 -0.00038 -0.00011 53 3PY -0.00094 0.00223 0.00033 0.00097 -0.00001 54 3PZ 0.00028 0.00237 -0.00030 -0.00093 -0.00001 55 4XX -0.00684 -0.00647 0.00014 0.00082 -0.00007 56 4YY -0.00664 -0.00609 0.00012 0.00072 -0.00003 57 4ZZ -0.00675 -0.00638 0.00016 0.00085 -0.00003 58 4XY -0.00009 -0.00022 -0.00001 0.00005 -0.00003 59 4XZ 0.00000 0.00005 -0.00001 -0.00003 0.00001 60 4YZ -0.00003 -0.00012 -0.00001 0.00001 -0.00005 61 5 C 1S 0.70103 -0.69526 -0.01609 0.09099 0.00600 62 2S 0.03441 -0.03500 -0.00087 0.00465 0.00026 63 2PX 0.00012 0.00011 -0.00001 -0.00002 -0.00000 64 2PY -0.00030 -0.00027 0.00003 -0.00001 -0.00004 65 2PZ -0.00006 0.00013 0.00003 -0.00005 -0.00001 66 3S -0.00682 0.01514 0.00106 -0.00225 -0.00014 67 3PX -0.00033 -0.00100 0.00019 -0.00038 0.00011 68 3PY 0.00094 0.00223 -0.00033 0.00097 0.00001 69 3PZ 0.00028 -0.00237 -0.00030 0.00093 -0.00001 70 4XX -0.00684 0.00647 0.00014 -0.00082 -0.00007 71 4YY -0.00664 0.00609 0.00012 -0.00072 -0.00003 72 4ZZ -0.00675 0.00638 0.00016 -0.00085 -0.00003 73 4XY -0.00009 0.00022 -0.00001 -0.00005 -0.00003 74 4XZ -0.00000 0.00005 0.00001 -0.00003 -0.00001 75 4YZ 0.00003 -0.00012 0.00001 0.00001 0.00005 76 6 C 1S 0.03147 -0.05018 0.10285 -0.09756 -0.13348 77 2S 0.00141 -0.00224 0.00480 -0.00447 -0.00676 78 2PX 0.00009 -0.00006 0.00014 -0.00012 -0.00001 79 2PY -0.00019 0.00012 0.00008 -0.00006 0.00001 80 2PZ -0.00016 0.00009 0.00026 -0.00027 0.00003 81 3S 0.00154 -0.00396 0.00163 -0.00195 0.00249 82 3PX -0.00011 0.00082 -0.00036 0.00048 -0.00041 83 3PY 0.00078 -0.00165 -0.00094 0.00115 0.00004 84 3PZ 0.00095 -0.00038 -0.00170 0.00276 -0.00061 85 4XX -0.00041 0.00059 -0.00109 0.00107 0.00125 86 4YY -0.00047 0.00068 -0.00108 0.00103 0.00121 87 4ZZ -0.00063 0.00089 -0.00112 0.00101 0.00122 88 4XY 0.00002 -0.00002 0.00003 -0.00002 -0.00003 89 4XZ 0.00002 -0.00005 -0.00005 0.00003 0.00004 90 4YZ -0.00014 0.00013 -0.00000 -0.00000 -0.00003 91 7 C 1S 0.01155 -0.08449 0.69342 -0.68837 -0.01341 92 2S 0.00054 -0.00414 0.03451 -0.03421 -0.00075 93 2PX 0.00006 -0.00006 0.00004 -0.00011 -0.00002 94 2PY -0.00004 0.00002 -0.00012 0.00005 0.00012 95 2PZ -0.00008 0.00009 -0.00008 0.00005 0.00015 96 3S -0.00043 0.00205 -0.01076 0.01045 0.00230 97 3PX -0.00001 0.00040 -0.00084 0.00172 0.00007 98 3PY 0.00033 -0.00002 0.00096 -0.00080 -0.00137 99 3PZ 0.00083 -0.00004 0.00006 0.00092 -0.00192 100 4XX -0.00007 0.00079 -0.00652 0.00654 0.00004 101 4YY -0.00014 0.00083 -0.00657 0.00652 -0.00004 102 4ZZ -0.00006 0.00076 -0.00637 0.00638 -0.00006 103 4XY -0.00002 0.00004 -0.00003 0.00004 0.00001 104 4XZ 0.00009 -0.00007 0.00015 -0.00009 0.00004 105 4YZ -0.00003 0.00001 0.00006 -0.00007 -0.00012 106 8 C 1S 0.00021 -0.00365 0.03344 -0.03333 0.68914 107 2S -0.00011 -0.00008 0.00151 -0.00157 0.03474 108 2PX -0.00001 0.00001 0.00001 -0.00001 -0.00003 109 2PY 0.00000 0.00002 -0.00009 0.00014 0.00004 110 2PZ 0.00002 0.00002 -0.00014 0.00014 0.00000 111 3S 0.00097 -0.00073 0.00253 -0.00188 -0.01228 112 3PX -0.00007 -0.00011 0.00004 -0.00033 0.00029 113 3PY 0.00039 -0.00031 0.00082 -0.00069 -0.00064 114 3PZ 0.00024 -0.00035 0.00133 -0.00118 -0.00049 115 4XX -0.00004 0.00009 -0.00040 0.00041 -0.00633 116 4YY -0.00001 0.00006 -0.00052 0.00052 -0.00636 117 4ZZ -0.00001 0.00005 -0.00048 0.00045 -0.00636 118 4XY -0.00001 -0.00001 0.00009 -0.00011 0.00001 119 4XZ -0.00000 -0.00002 0.00005 -0.00007 0.00001 120 4YZ 0.00003 -0.00000 -0.00014 0.00016 -0.00003 121 9 H 1S -0.00005 0.00004 -0.00011 0.00013 -0.00001 122 2S -0.00006 -0.00003 0.00035 -0.00038 0.00190 123 10 H 1S -0.00003 0.00005 -0.00011 0.00009 -0.00003 124 2S 0.00002 0.00001 -0.00024 0.00030 0.00183 125 11 H 1S -0.00002 0.00001 -0.00013 0.00009 -0.00002 126 2S 0.00000 -0.00007 0.00036 -0.00047 0.00191 127 12 H 1S -0.00010 0.00002 -0.00038 0.00013 -0.00002 128 2S 0.00024 -0.00011 0.00178 -0.00040 -0.00015 129 13 H 1S -0.00006 0.00007 -0.00012 0.00011 0.00002 130 2S 0.00014 -0.00031 -0.00003 -0.00001 -0.00024 131 14 H 1S -0.00022 0.00025 -0.00002 -0.00001 -0.00000 132 2S 0.00146 -0.00084 0.00003 0.00010 0.00005 133 15 H 1S -0.00022 -0.00025 -0.00002 0.00001 -0.00000 134 2S 0.00146 0.00084 0.00003 -0.00010 0.00005 135 16 H 1S -0.00006 -0.00007 -0.00012 -0.00011 0.00002 136 2S 0.00014 0.00031 -0.00003 0.00001 -0.00024 137 17 H 1S -0.00010 -0.00002 -0.00038 -0.00013 -0.00002 138 2S 0.00024 0.00011 0.00178 0.00040 -0.00015 139 18 H 1S -0.00005 -0.00004 -0.00011 -0.00013 -0.00001 140 2S -0.00006 0.00003 0.00035 0.00038 0.00190 141 19 H 1S -0.00003 -0.00005 -0.00011 -0.00009 -0.00003 142 2S 0.00002 -0.00001 -0.00024 -0.00030 0.00183 143 20 H 1S -0.00002 -0.00001 -0.00013 -0.00009 -0.00002 144 2S 0.00000 0.00007 0.00036 0.00047 0.00191 6 7 8 9 10 O O O O O Eigenvalues -- -10.18094 -10.18082 -10.18082 -0.80958 -0.78361 1 1 C 1S 0.69047 0.13001 0.12278 -0.04156 -0.07567 2 2S 0.03480 0.00645 0.00617 0.07810 0.14292 3 2PX 0.00003 0.00000 0.00000 0.00332 0.00564 4 2PY -0.00004 -0.00002 -0.00001 -0.01777 -0.02619 5 2PZ 0.00000 0.00002 0.00003 0.02078 0.03038 6 3S -0.01220 -0.00199 -0.00248 0.06388 0.12418 7 3PX -0.00018 0.00025 -0.00004 0.00008 0.00000 8 3PY 0.00059 -0.00010 0.00021 -0.00207 -0.00458 9 3PZ -0.00049 -0.00028 -0.00035 0.00498 0.00631 10 4XX -0.00633 -0.00120 -0.00112 -0.00094 -0.00129 11 4YY -0.00636 -0.00116 -0.00110 0.00069 0.00085 12 4ZZ -0.00638 -0.00119 -0.00108 0.00143 0.00184 13 4XY 0.00000 -0.00004 -0.00001 -0.00073 -0.00096 14 4XZ 0.00000 0.00001 -0.00001 0.00029 0.00033 15 4YZ 0.00003 -0.00005 -0.00003 -0.00252 -0.00327 16 2 C 1S -0.01467 -0.10824 -0.10779 -0.07738 -0.10461 17 2S -0.00081 -0.00576 -0.00577 0.14859 0.20315 18 2PX 0.00005 0.00018 0.00012 -0.02260 -0.03064 19 2PY -0.00012 -0.00004 -0.00003 -0.00048 0.01738 20 2PZ 0.00015 -0.00025 -0.00018 0.03465 0.02412 21 3S 0.00252 0.00590 0.00593 0.09919 0.13814 22 3PX -0.00040 -0.00109 -0.00023 0.00151 0.00484 23 3PY 0.00129 -0.00020 -0.00033 -0.00415 -0.00390 24 3PZ -0.00149 0.00215 0.00103 0.00040 -0.00044 25 4XX 0.00008 0.00087 0.00082 -0.00324 -0.00388 26 4YY -0.00003 0.00088 0.00088 -0.00312 -0.00382 27 4ZZ -0.00003 0.00082 0.00075 0.00165 0.00167 28 4XY 0.00001 0.00006 0.00005 -0.00318 -0.00486 29 4XZ -0.00006 0.00006 0.00013 -0.00413 -0.00466 30 4YZ 0.00011 0.00005 0.00002 -0.00337 -0.00468 31 3 C 1S -0.12622 0.68077 0.68181 -0.09381 -0.09124 32 2S -0.00630 0.03401 0.03404 0.17950 0.17787 33 2PX 0.00001 0.00010 0.00011 0.02687 0.02570 34 2PY -0.00004 -0.00009 -0.00012 -0.02022 0.00837 35 2PZ 0.00002 0.00006 0.00003 -0.00795 -0.04305 36 3S 0.00138 -0.01202 -0.01212 0.12539 0.11593 37 3PX 0.00010 -0.00148 -0.00128 0.00070 -0.00458 38 3PY 0.00026 0.00069 0.00143 -0.00215 0.01277 39 3PZ -0.00039 0.00089 -0.00029 0.00077 -0.00772 40 4XX 0.00122 -0.00642 -0.00641 -0.00460 -0.00349 41 4YY 0.00116 -0.00643 -0.00643 -0.00241 -0.00477 42 4ZZ 0.00115 -0.00620 -0.00614 0.00219 0.00221 43 4XY -0.00002 -0.00005 -0.00006 -0.00484 -0.00346 44 4XZ -0.00004 -0.00014 -0.00016 -0.00337 -0.00527 45 4YZ 0.00005 -0.00010 -0.00010 -0.00552 -0.00291 46 4 C 1S 0.00726 -0.02901 -0.03703 -0.10101 -0.02949 47 2S 0.00029 -0.00163 -0.00204 0.19518 0.05598 48 2PX -0.00001 -0.00001 0.00006 0.01244 -0.01114 49 2PY 0.00001 -0.00010 -0.00013 -0.02412 0.04040 50 2PZ -0.00000 0.00023 0.00016 -0.02788 -0.02526 51 3S 0.00003 0.00286 0.00458 0.13052 0.04860 52 3PX -0.00002 0.00028 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0.00066 -0.00338 73 4XY 0.00004 0.00006 -0.00017 -0.00608 0.00097 74 4XZ 0.00001 0.00006 -0.00009 0.00006 0.00072 75 4YZ -0.00006 -0.00012 0.00020 0.00222 -0.00421 76 6 C 1S 0.12622 0.68077 -0.68181 -0.09381 0.09124 77 2S 0.00630 0.03401 -0.03404 0.17950 -0.17787 78 2PX 0.00001 -0.00010 0.00011 -0.02687 0.02570 79 2PY -0.00004 0.00009 -0.00012 0.02022 0.00837 80 2PZ -0.00002 0.00006 -0.00003 -0.00795 0.04305 81 3S -0.00138 -0.01202 0.01212 0.12539 -0.11593 82 3PX 0.00010 0.00148 -0.00128 -0.00070 -0.00458 83 3PY 0.00026 -0.00069 0.00143 0.00215 0.01277 84 3PZ 0.00039 0.00089 0.00029 0.00077 0.00772 85 4XX -0.00122 -0.00642 0.00641 -0.00460 0.00349 86 4YY -0.00116 -0.00643 0.00643 -0.00241 0.00477 87 4ZZ -0.00115 -0.00620 0.00614 0.00219 -0.00221 88 4XY 0.00002 -0.00005 0.00006 -0.00484 0.00346 89 4XZ -0.00004 0.00014 -0.00016 0.00337 -0.00527 90 4YZ 0.00005 0.00010 -0.00010 0.00552 -0.00291 91 7 C 1S 0.01467 -0.10824 0.10779 -0.07738 0.10461 92 2S 0.00081 -0.00576 0.00577 0.14859 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132 133 134 135 V V V V V Eigenvalues -- 2.68510 2.77327 2.87060 2.94263 2.95372 1 1 C 1S 0.01963 -0.05427 0.01388 0.03258 -0.00279 2 2S 0.00389 0.00514 -0.05359 -0.11540 0.07712 3 2PX -0.01760 0.06688 -0.03365 -0.05351 0.02108 4 2PY 0.06998 -0.18254 0.06729 0.14174 -0.04146 5 2PZ -0.07560 0.16620 -0.04547 -0.12955 0.02350 6 3S -0.56182 1.20823 -0.26750 -0.64853 0.05275 7 3PX -0.16474 0.02457 0.09327 -0.16013 -0.04767 8 3PY 0.25382 -0.38643 -0.00811 0.28661 0.05454 9 3PZ -0.18321 0.52324 -0.12509 -0.16431 0.00683 10 4XX 0.14295 -0.23452 0.00697 0.15271 0.02543 11 4YY 0.03906 0.09243 -0.07920 -0.08414 0.05608 12 4ZZ -0.15116 0.01067 0.13410 0.03981 -0.11838 13 4XY -0.11715 -0.20126 0.17952 0.10018 -0.10094 14 4XZ -0.06989 0.12682 -0.06771 -0.15053 0.06179 15 4YZ 0.22020 -0.39574 0.04985 0.24273 0.00106 16 2 C 1S 0.00954 0.07293 -0.04962 -0.01434 0.02291 17 2S -0.09410 0.00597 0.20791 -0.09687 -0.16421 18 2PX 0.08648 0.08855 -0.20181 0.09243 0.14489 19 2PY 0.03788 -0.07307 -0.03815 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-0.00000 -0.00000 0.00000 0.00000 143 20 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 144 2S -0.00000 -0.00000 0.00001 -0.00000 -0.00000 131 132 133 134 135 131 14 H 1S 0.21883 132 2S 0.11734 0.16627 133 15 H 1S -0.00005 -0.00185 0.21883 134 2S -0.00185 -0.00765 0.11734 0.16627 135 16 H 1S -0.00000 -0.00000 -0.00002 -0.00083 0.21793 136 2S -0.00000 -0.00020 -0.00080 -0.00304 0.11786 137 17 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 138 2S -0.00000 -0.00003 0.00000 0.00005 0.00048 139 18 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 140 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00002 141 19 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 142 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00077 143 20 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 144 2S -0.00000 -0.00000 0.00000 0.00001 0.00002 136 137 138 139 140 136 2S 0.17060 137 17 H 1S 0.00052 0.21594 138 2S 0.00565 0.10920 0.15345 139 18 H 1S 0.00000 -0.00000 -0.00010 0.21140 140 2S 0.00009 -0.00024 0.00027 0.10968 0.14996 141 19 H 1S 0.00066 0.00000 0.00028 -0.00041 -0.00619 142 2S 0.00642 0.00038 0.00377 -0.00592 -0.01639 143 20 H 1S 0.00000 -0.00000 -0.00018 -0.00041 -0.00723 144 2S 0.00019 -0.00022 -0.00060 -0.00714 -0.02331 141 142 143 144 141 19 H 1S 0.21172 142 2S 0.10561 0.13727 143 20 H 1S -0.00041 -0.00579 0.21126 144 2S -0.00609 -0.01547 0.10871 0.14680 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.67785 3 2PX 0.71606 4 2PY 0.70578 5 2PZ 0.71230 6 3S 0.64019 7 3PX 0.35474 8 3PY 0.32319 9 3PZ 0.33963 10 4XX 0.00338 11 4YY -0.00161 12 4ZZ 0.00269 13 4XY 0.01139 14 4XZ 0.00439 15 4YZ 0.00860 16 2 C 1S 1.99187 17 2S 0.70958 18 2PX 0.66635 19 2PY 0.65978 20 2PZ 0.72150 21 3S 0.52109 22 3PX 0.29195 23 3PY 0.27959 24 3PZ 0.22688 25 4XX -0.00547 26 4YY -0.00782 27 4ZZ -0.00207 28 4XY 0.00815 29 4XZ 0.00709 30 4YZ 0.00840 31 3 C 1S 1.99184 32 2S 0.70850 33 2PX 0.66749 34 2PY 0.66737 35 2PZ 0.73015 36 3S 0.50745 37 3PX 0.30930 38 3PY 0.33203 39 3PZ 0.21412 40 4XX -0.00720 41 4YY -0.00735 42 4ZZ -0.00089 43 4XY 0.00807 44 4XZ 0.00723 45 4YZ 0.00887 46 4 C 1S 1.99182 47 2S 0.70918 48 2PX 0.59431 49 2PY 0.73902 50 2PZ 0.72454 51 3S 0.51011 52 3PX 0.39138 53 3PY 0.23082 54 3PZ 0.23676 55 4XX -0.02068 56 4YY 0.00034 57 4ZZ 0.00747 58 4XY 0.00606 59 4XZ 0.00349 60 4YZ 0.01230 61 5 C 1S 1.99182 62 2S 0.70918 63 2PX 0.59431 64 2PY 0.73902 65 2PZ 0.72454 66 3S 0.51011 67 3PX 0.39138 68 3PY 0.23082 69 3PZ 0.23676 70 4XX -0.02068 71 4YY 0.00034 72 4ZZ 0.00747 73 4XY 0.00606 74 4XZ 0.00349 75 4YZ 0.01230 76 6 C 1S 1.99184 77 2S 0.70850 78 2PX 0.66749 79 2PY 0.66737 80 2PZ 0.73015 81 3S 0.50745 82 3PX 0.30930 83 3PY 0.33203 84 3PZ 0.21412 85 4XX -0.00720 86 4YY -0.00735 87 4ZZ -0.00089 88 4XY 0.00807 89 4XZ 0.00723 90 4YZ 0.00887 91 7 C 1S 1.99187 92 2S 0.70958 93 2PX 0.66635 94 2PY 0.65978 95 2PZ 0.72150 96 3S 0.52109 97 3PX 0.29195 98 3PY 0.27959 99 3PZ 0.22688 100 4XX -0.00547 101 4YY -0.00782 102 4ZZ -0.00207 103 4XY 0.00815 104 4XZ 0.00709 105 4YZ 0.00840 106 8 C 1S 1.99184 107 2S 0.67785 108 2PX 0.71606 109 2PY 0.70578 110 2PZ 0.71230 111 3S 0.64019 112 3PX 0.35474 113 3PY 0.32319 114 3PZ 0.33963 115 4XX 0.00338 116 4YY -0.00161 117 4ZZ 0.00269 118 4XY 0.01139 119 4XZ 0.00439 120 4YZ 0.00860 121 9 H 1S 0.52343 122 2S 0.32265 123 10 H 1S 0.52614 124 2S 0.32119 125 11 H 1S 0.52330 126 2S 0.32015 127 12 H 1S 0.53107 128 2S 0.33151 129 13 H 1S 0.53366 130 2S 0.34950 131 14 H 1S 0.53481 132 2S 0.34140 133 15 H 1S 0.53481 134 2S 0.34140 135 16 H 1S 0.53366 136 2S 0.34950 137 17 H 1S 0.53107 138 2S 0.33151 139 18 H 1S 0.52343 140 2S 0.32265 141 19 H 1S 0.52614 142 2S 0.32119 143 20 H 1S 0.52330 144 2S 0.32015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104448 0.366704 -0.021670 0.005338 0.000147 0.000004 2 C 0.366704 4.862913 0.679779 -0.031989 -0.012436 -0.000157 3 C -0.021670 0.679779 4.859127 0.410821 -0.044234 -0.010581 4 C 0.005338 -0.031989 0.410821 4.894693 0.646901 -0.044234 5 C 0.000147 -0.012436 -0.044234 0.646901 4.894693 0.410821 6 C 0.000004 -0.000157 -0.010581 -0.044234 0.410821 4.859127 7 C -0.000003 -0.006908 -0.000157 -0.012436 -0.031989 0.679779 8 C -0.000006 -0.000003 0.000004 0.000147 0.005338 -0.021670 9 H -0.000001 0.000195 0.000017 -0.000006 -0.000133 -0.001134 10 H -0.000000 -0.000005 -0.000001 0.000004 0.000161 -0.004988 11 H 0.000000 -0.000017 -0.000003 0.000008 -0.000144 -0.001374 12 H -0.000029 0.004147 0.004049 0.002849 -0.011428 -0.042523 13 H -0.000001 -0.000113 0.000086 0.005303 -0.041874 0.354575 14 H 0.000003 0.000026 0.005984 -0.035425 0.348359 -0.050807 15 H -0.000185 0.004738 -0.050807 0.348359 -0.035425 0.005984 16 H -0.012295 -0.056707 0.354575 -0.041874 0.005303 0.000086 17 H -0.056252 0.364984 -0.042523 -0.011428 0.002849 0.004049 18 H 0.364431 -0.030942 -0.001134 -0.000133 -0.000006 0.000017 19 H 0.373096 -0.036746 -0.004988 0.000161 0.000004 -0.000001 20 H 0.366696 -0.030573 -0.001374 -0.000144 0.000008 -0.000003 7 8 9 10 11 12 1 C -0.000003 -0.000006 -0.000001 -0.000000 0.000000 -0.000029 2 C -0.006908 -0.000003 0.000195 -0.000005 -0.000017 0.004147 3 C -0.000157 0.000004 0.000017 -0.000001 -0.000003 0.004049 4 C -0.012436 0.000147 -0.000006 0.000004 0.000008 0.002849 5 C -0.031989 0.005338 -0.000133 0.000161 -0.000144 -0.011428 6 C 0.679779 -0.021670 -0.001134 -0.004988 -0.001374 -0.042523 7 C 4.862913 0.366704 -0.030942 -0.036746 -0.030573 0.364984 8 C 0.366704 5.104448 0.364431 0.373096 0.366696 -0.056252 9 H -0.030942 0.364431 0.580714 -0.028917 -0.038101 -0.000082 10 H -0.036746 0.373096 -0.028917 0.560218 -0.027763 0.004432 11 H -0.030573 0.366696 -0.038101 -0.027763 0.575492 -0.001008 12 H 0.364984 -0.056252 -0.000082 0.004432 -0.001008 0.587801 13 H -0.056707 -0.012295 0.000110 0.007844 0.000213 0.006646 14 H 0.004738 -0.000185 -0.000001 -0.000004 0.000010 0.000059 15 H 0.000026 0.000003 -0.000000 -0.000000 -0.000000 -0.000028 16 H -0.000113 -0.000001 0.000000 0.000000 -0.000000 0.000009 17 H 0.004147 -0.000029 -0.000053 -0.000005 0.000011 -0.001003 18 H 0.000195 -0.000001 -0.000016 0.000000 0.000001 -0.000053 19 H -0.000005 -0.000000 0.000000 -0.000000 -0.000000 -0.000005 20 H -0.000017 0.000000 0.000001 -0.000000 -0.000000 0.000011 13 14 15 16 17 18 1 C -0.000001 0.000003 -0.000185 -0.012295 -0.056252 0.364431 2 C -0.000113 0.000026 0.004738 -0.056707 0.364984 -0.030942 3 C 0.000086 0.005984 -0.050807 0.354575 -0.042523 -0.001134 4 C 0.005303 -0.035425 0.348359 -0.041874 -0.011428 -0.000133 5 C -0.041874 0.348359 -0.035425 0.005303 0.002849 -0.000006 6 C 0.354575 -0.050807 0.005984 0.000086 0.004049 0.000017 7 C -0.056707 0.004738 0.000026 -0.000113 0.004147 0.000195 8 C -0.012295 -0.000185 0.000003 -0.000001 -0.000029 -0.000001 9 H 0.000110 -0.000001 -0.000000 0.000000 -0.000053 -0.000016 10 H 0.007844 -0.000004 -0.000000 0.000000 -0.000005 0.000000 11 H 0.000213 0.000010 -0.000000 -0.000000 0.000011 0.000001 12 H 0.006646 0.000059 -0.000028 0.000009 -0.001003 -0.000053 13 H 0.624246 -0.004689 -0.000202 0.000001 0.000009 0.000000 14 H -0.004689 0.619771 -0.011400 -0.000202 -0.000028 -0.000000 15 H -0.000202 -0.011400 0.619771 -0.004689 0.000059 -0.000001 16 H 0.000001 -0.000202 -0.004689 0.624246 0.006646 0.000110 17 H 0.000009 -0.000028 0.000059 0.006646 0.587801 -0.000082 18 H 0.000000 -0.000000 -0.000001 0.000110 -0.000082 0.580714 19 H 0.000000 -0.000000 -0.000004 0.007844 0.004432 -0.028917 20 H -0.000000 -0.000000 0.000010 0.000213 -0.001008 -0.038101 19 20 1 C 0.373096 0.366696 2 C -0.036746 -0.030573 3 C -0.004988 -0.001374 4 C 0.000161 -0.000144 5 C 0.000004 0.000008 6 C -0.000001 -0.000003 7 C -0.000005 -0.000017 8 C -0.000000 0.000000 9 H 0.000000 0.000001 10 H -0.000000 -0.000000 11 H -0.000000 -0.000000 12 H -0.000005 0.000011 13 H 0.000000 -0.000000 14 H -0.000000 -0.000000 15 H -0.000004 0.000010 16 H 0.007844 0.000213 17 H 0.004432 -0.001008 18 H -0.028917 -0.038101 19 H 0.560218 -0.027763 20 H -0.027763 0.575492 Mulliken charges: 1 1 C -0.490424 2 C -0.076889 3 C -0.136971 4 C -0.136916 5 C -0.136916 6 C -0.136971 7 C -0.076889 8 C -0.490424 9 H 0.153916 10 H 0.152672 11 H 0.156552 12 H 0.137422 13 H 0.116847 14 H 0.123791 15 H 0.123791 16 H 0.116847 17 H 0.137422 18 H 0.153916 19 H 0.152672 20 H 0.156552 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027284 2 C 0.060533 3 C -0.020125 4 C -0.013125 5 C -0.013125 6 C -0.020125 7 C 0.060533 8 C -0.027284 Electronic spatial extent (au): = 1383.8135 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.6509 Tot= 0.6509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4657 YY= -47.6426 ZZ= -47.0914 XY= -2.1180 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0658 YY= 0.7573 ZZ= 1.3085 XY= -2.1180 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.6486 XYY= 0.0000 XXY= -0.0000 XXZ= -1.8705 XZZ= 0.0000 YZZ= -0.0000 YYZ= -4.0644 XYZ= -4.7252 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -121.8607 YYYY= -1170.9192 ZZZZ= -580.6914 XXXY= 71.0750 XXXZ= -0.0000 YYYX= 59.9006 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -207.0129 XXZZ= -123.8892 YYZZ= -293.1903 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 20.4342 N-N= 3.323649399181D+02 E-N=-1.385912886011D+03 KE= 3.088398682024D+02 Symmetry A KE= 1.545197378394D+02 Symmetry B KE= 1.543201303629D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184565 15.874255 2 O -10.183812 15.886810 3 O -10.183634 15.879246 4 O -10.183632 15.879139 5 O -10.180941 15.882137 6 O -10.180941 15.882094 7 O -10.180818 15.882944 8 O -10.180818 15.883273 9 O -0.809576 1.488927 10 O -0.783611 1.499380 11 O -0.749068 1.471409 12 O -0.697824 1.446874 13 O -0.659455 1.512182 14 O -0.592674 1.446234 15 O -0.554634 1.246637 16 O -0.507522 1.164780 17 O -0.474605 1.077164 18 O -0.451137 1.167836 19 O -0.422784 1.220118 20 O -0.409049 0.943379 21 O -0.408381 0.955895 22 O -0.405457 1.112756 23 O -0.389173 1.269074 24 O -0.373298 1.242550 25 O -0.352197 1.169028 26 O -0.342363 1.215977 27 O -0.331022 1.326804 28 O -0.304420 1.073888 29 O -0.259695 1.106151 30 O -0.197260 1.212993 31 V -0.032911 1.264990 32 V 0.046282 1.399277 33 V 0.093442 1.107726 34 V 0.114211 0.982217 35 V 0.120300 1.280131 36 V 0.120873 0.946246 37 V 0.135475 0.983009 38 V 0.144584 0.949980 39 V 0.164921 1.038933 40 V 0.170621 0.889370 41 V 0.177892 0.995457 42 V 0.186380 1.013357 43 V 0.191382 1.047855 44 V 0.196632 1.219207 45 V 0.210541 1.266251 46 V 0.246426 1.904598 47 V 0.273624 1.574049 48 V 0.322539 1.429405 49 V 0.352318 1.615649 50 V 0.401067 1.361985 51 V 0.408292 1.828207 52 V 0.456091 1.513036 53 V 0.480688 1.621599 54 V 0.521109 1.813858 55 V 0.541162 2.057468 56 V 0.548542 1.844705 57 V 0.556526 1.976660 58 V 0.572615 1.889868 59 V 0.579137 2.143740 60 V 0.588446 1.923824 61 V 0.597025 2.043014 62 V 0.619778 2.452173 63 V 0.646836 2.033763 64 V 0.658961 2.223974 65 V 0.677592 2.025547 66 V 0.694372 2.155079 67 V 0.723969 1.984913 68 V 0.726406 2.024601 69 V 0.731180 2.242993 70 V 0.745141 2.152528 71 V 0.773813 2.522502 72 V 0.781748 2.628517 73 V 0.844818 2.706882 74 V 0.862936 2.604366 75 V 0.866211 2.471409 76 V 0.874493 2.525661 77 V 0.879249 2.563500 78 V 0.897765 2.532577 79 V 0.908341 2.418254 80 V 0.914278 2.627638 81 V 0.917908 2.596500 82 V 0.929791 2.535767 83 V 0.938841 2.371325 84 V 0.953731 2.653601 85 V 0.960736 2.681416 86 V 1.005964 2.802840 87 V 1.018030 2.458313 88 V 1.024408 2.227662 89 V 1.098627 2.246907 90 V 1.180823 2.167818 91 V 1.187672 2.299003 92 V 1.218560 2.353247 93 V 1.303494 2.503953 94 V 1.324953 2.426813 95 V 1.359227 2.342956 96 V 1.371847 2.360935 97 V 1.409962 2.566680 98 V 1.440280 2.590352 99 V 1.538605 2.678174 100 V 1.545541 2.705521 101 V 1.619931 2.767321 102 V 1.644318 2.796527 103 V 1.666241 2.836053 104 V 1.732837 3.066625 105 V 1.774743 3.021981 106 V 1.804112 3.032187 107 V 1.881317 3.196420 108 V 1.891978 3.242956 109 V 1.914624 3.139726 110 V 1.927674 3.225256 111 V 1.974189 3.172739 112 V 1.984344 3.212385 113 V 2.010392 3.365703 114 V 2.071409 3.390902 115 V 2.086914 3.371939 116 V 2.112887 3.444390 117 V 2.171482 3.490894 118 V 2.221533 3.623072 119 V 2.237166 3.666176 120 V 2.270711 3.634056 121 V 2.297694 3.748083 122 V 2.316493 3.706190 123 V 2.334063 3.671192 124 V 2.376458 3.688736 125 V 2.415478 3.839961 126 V 2.440868 3.828260 127 V 2.445024 3.748779 128 V 2.551221 3.977043 129 V 2.600598 3.965467 130 V 2.647836 4.223280 131 V 2.685104 4.539253 132 V 2.773271 4.469203 133 V 2.870603 4.792264 134 V 2.942631 4.712769 135 V 2.953717 4.820440 136 V 3.229957 5.353097 137 V 4.093899 10.168373 138 V 4.122697 10.177800 139 V 4.158766 10.216571 140 V 4.200452 10.196282 141 V 4.311582 10.215229 142 V 4.370259 10.125073 143 V 4.434951 10.117097 144 V 4.602695 9.992862 Total kinetic energy from orbitals= 3.088398682024D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C8H12 Storage needed: 63572 in NPA, 83791 in NBO ( 104855400 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.05079 2 C 1 S Val( 2S) 1.10522 -0.25433 3 C 1 S Ryd( 3S) 0.00029 1.28567 4 C 1 S Ryd( 4S) 0.00001 4.18730 5 C 1 px Val( 2p) 1.23733 -0.08159 6 C 1 px Ryd( 3p) 0.00145 0.64225 7 C 1 py Val( 2p) 1.17287 -0.07659 8 C 1 py Ryd( 3p) 0.00070 0.58928 9 C 1 pz Val( 2p) 1.17890 -0.07660 10 C 1 pz Ryd( 3p) 0.00145 0.59643 11 C 1 dxy Ryd( 3d) 0.00106 2.22312 12 C 1 dxz Ryd( 3d) 0.00042 1.95026 13 C 1 dyz Ryd( 3d) 0.00080 2.21581 14 C 1 dx2y2 Ryd( 3d) 0.00027 1.85667 15 C 1 dz2 Ryd( 3d) 0.00078 2.06535 16 C 2 S Cor( 1S) 1.99906 -10.03958 17 C 2 S Val( 2S) 0.97066 -0.17121 18 C 2 S Ryd( 3S) 0.00106 1.07992 19 C 2 S Ryd( 4S) 0.00004 4.12364 20 C 2 px Val( 2p) 1.09445 -0.05818 21 C 2 px Ryd( 3p) 0.00291 0.81316 22 C 2 py Val( 2p) 1.05881 -0.05648 23 C 2 py Ryd( 3p) 0.00317 0.86981 24 C 2 pz Val( 2p) 1.04619 -0.03439 25 C 2 pz Ryd( 3p) 0.00273 0.66664 26 C 2 dxy Ryd( 3d) 0.00083 2.12396 27 C 2 dxz Ryd( 3d) 0.00052 2.24377 28 C 2 dyz Ryd( 3d) 0.00060 2.24365 29 C 2 dx2y2 Ryd( 3d) 0.00021 1.90969 30 C 2 dz2 Ryd( 3d) 0.00079 2.23015 31 C 3 S Cor( 1S) 1.99903 -10.03418 32 C 3 S Val( 2S) 0.96456 -0.16024 33 C 3 S Ryd( 3S) 0.00105 1.15293 34 C 3 S Ryd( 4S) 0.00003 4.03691 35 C 3 px Val( 2p) 1.11824 -0.06467 36 C 3 px Ryd( 3p) 0.00229 0.82463 37 C 3 py Val( 2p) 1.09821 -0.05808 38 C 3 py Ryd( 3p) 0.00414 0.86648 39 C 3 pz Val( 2p) 1.07508 -0.03525 40 C 3 pz Ryd( 3p) 0.00376 0.72404 41 C 3 dxy Ryd( 3d) 0.00081 2.13901 42 C 3 dxz Ryd( 3d) 0.00052 2.25995 43 C 3 dyz Ryd( 3d) 0.00065 2.28666 44 C 3 dx2y2 Ryd( 3d) 0.00022 1.89321 45 C 3 dz2 Ryd( 3d) 0.00071 2.29474 46 C 4 S Cor( 1S) 1.99907 -10.03963 47 C 4 S Val( 2S) 0.96075 -0.16086 48 C 4 S Ryd( 3S) 0.00090 1.21519 49 C 4 S Ryd( 4S) 0.00003 3.96170 50 C 4 px Val( 2p) 1.01888 -0.08135 51 C 4 px Ryd( 3p) 0.00264 0.67882 52 C 4 py Val( 2p) 1.09303 -0.02993 53 C 4 py Ryd( 3p) 0.00302 0.73082 54 C 4 pz Val( 2p) 1.14762 -0.03651 55 C 4 pz Ryd( 3p) 0.00496 1.02029 56 C 4 dxy Ryd( 3d) 0.00056 2.17096 57 C 4 dxz Ryd( 3d) 0.00027 1.90077 58 C 4 dyz Ryd( 3d) 0.00074 2.32011 59 C 4 dx2y2 Ryd( 3d) 0.00054 2.21098 60 C 4 dz2 Ryd( 3d) 0.00077 2.23502 61 C 5 S Cor( 1S) 1.99907 -10.03963 62 C 5 S Val( 2S) 0.96075 -0.16086 63 C 5 S Ryd( 3S) 0.00090 1.21519 64 C 5 S Ryd( 4S) 0.00003 3.96170 65 C 5 px Val( 2p) 1.01888 -0.08135 66 C 5 px Ryd( 3p) 0.00264 0.67882 67 C 5 py Val( 2p) 1.09303 -0.02993 68 C 5 py Ryd( 3p) 0.00302 0.73082 69 C 5 pz Val( 2p) 1.14762 -0.03651 70 C 5 pz Ryd( 3p) 0.00496 1.02029 71 C 5 dxy Ryd( 3d) 0.00056 2.17096 72 C 5 dxz Ryd( 3d) 0.00027 1.90077 73 C 5 dyz Ryd( 3d) 0.00074 2.32011 74 C 5 dx2y2 Ryd( 3d) 0.00054 2.21098 75 C 5 dz2 Ryd( 3d) 0.00077 2.23502 76 C 6 S Cor( 1S) 1.99903 -10.03418 77 C 6 S Val( 2S) 0.96456 -0.16024 78 C 6 S Ryd( 3S) 0.00105 1.15293 79 C 6 S Ryd( 4S) 0.00003 4.03691 80 C 6 px Val( 2p) 1.11824 -0.06467 81 C 6 px Ryd( 3p) 0.00229 0.82463 82 C 6 py Val( 2p) 1.09821 -0.05808 83 C 6 py Ryd( 3p) 0.00414 0.86648 84 C 6 pz Val( 2p) 1.07508 -0.03525 85 C 6 pz Ryd( 3p) 0.00376 0.72404 86 C 6 dxy Ryd( 3d) 0.00081 2.13901 87 C 6 dxz Ryd( 3d) 0.00052 2.25995 88 C 6 dyz Ryd( 3d) 0.00065 2.28666 89 C 6 dx2y2 Ryd( 3d) 0.00022 1.89321 90 C 6 dz2 Ryd( 3d) 0.00071 2.29474 91 C 7 S Cor( 1S) 1.99906 -10.03958 92 C 7 S Val( 2S) 0.97066 -0.17121 93 C 7 S Ryd( 3S) 0.00106 1.07992 94 C 7 S Ryd( 4S) 0.00004 4.12364 95 C 7 px Val( 2p) 1.09445 -0.05818 96 C 7 px Ryd( 3p) 0.00291 0.81316 97 C 7 py Val( 2p) 1.05881 -0.05648 98 C 7 py Ryd( 3p) 0.00317 0.86981 99 C 7 pz Val( 2p) 1.04619 -0.03439 100 C 7 pz Ryd( 3p) 0.00273 0.66664 101 C 7 dxy Ryd( 3d) 0.00083 2.12396 102 C 7 dxz Ryd( 3d) 0.00052 2.24377 103 C 7 dyz Ryd( 3d) 0.00060 2.24365 104 C 7 dx2y2 Ryd( 3d) 0.00021 1.90969 105 C 7 dz2 Ryd( 3d) 0.00079 2.23015 106 C 8 S Cor( 1S) 1.99942 -10.05079 107 C 8 S Val( 2S) 1.10522 -0.25433 108 C 8 S Ryd( 3S) 0.00029 1.28567 109 C 8 S Ryd( 4S) 0.00001 4.18730 110 C 8 px Val( 2p) 1.23733 -0.08159 111 C 8 px Ryd( 3p) 0.00145 0.64225 112 C 8 py Val( 2p) 1.17287 -0.07659 113 C 8 py Ryd( 3p) 0.00070 0.58928 114 C 8 pz Val( 2p) 1.17890 -0.07660 115 C 8 pz Ryd( 3p) 0.00145 0.59643 116 C 8 dxy Ryd( 3d) 0.00106 2.22312 117 C 8 dxz Ryd( 3d) 0.00042 1.95026 118 C 8 dyz Ryd( 3d) 0.00080 2.21581 119 C 8 dx2y2 Ryd( 3d) 0.00027 1.85667 120 C 8 dz2 Ryd( 3d) 0.00078 2.06535 121 H 9 S Val( 1S) 0.76065 0.08216 122 H 9 S Ryd( 2S) 0.00120 0.65012 123 H 10 S Val( 1S) 0.76734 0.08714 124 H 10 S Ryd( 2S) 0.00107 0.66046 125 H 11 S Val( 1S) 0.75925 0.08387 126 H 11 S Ryd( 2S) 0.00114 0.64965 127 H 12 S Val( 1S) 0.77246 0.10288 128 H 12 S Ryd( 2S) 0.00130 0.66606 129 H 13 S Val( 1S) 0.77695 0.09085 130 H 13 S Ryd( 2S) 0.00141 0.62042 131 H 14 S Val( 1S) 0.76992 0.09461 132 H 14 S Ryd( 2S) 0.00126 0.61440 133 H 15 S Val( 1S) 0.76992 0.09461 134 H 15 S Ryd( 2S) 0.00126 0.61440 135 H 16 S Val( 1S) 0.77695 0.09085 136 H 16 S Ryd( 2S) 0.00141 0.62042 137 H 17 S Val( 1S) 0.77246 0.10288 138 H 17 S Ryd( 2S) 0.00130 0.66606 139 H 18 S Val( 1S) 0.76065 0.08216 140 H 18 S Ryd( 2S) 0.00120 0.65012 141 H 19 S Val( 1S) 0.76734 0.08714 142 H 19 S Ryd( 2S) 0.00107 0.66046 143 H 20 S Val( 1S) 0.75925 0.08387 144 H 20 S Ryd( 2S) 0.00114 0.64965 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.70096 1.99942 4.69432 0.00723 6.70096 C 2 -0.18203 1.99906 4.17011 0.01286 6.18203 C 3 -0.26929 1.99903 4.25608 0.01418 6.26929 C 4 -0.23378 1.99907 4.22029 0.01443 6.23378 C 5 -0.23378 1.99907 4.22029 0.01443 6.23378 C 6 -0.26929 1.99903 4.25608 0.01418 6.26929 C 7 -0.18203 1.99906 4.17011 0.01286 6.18203 C 8 -0.70096 1.99942 4.69432 0.00723 6.70096 H 9 0.23815 0.00000 0.76065 0.00120 0.76185 H 10 0.23160 0.00000 0.76734 0.00107 0.76840 H 11 0.23961 0.00000 0.75925 0.00114 0.76039 H 12 0.22624 0.00000 0.77246 0.00130 0.77376 H 13 0.22164 0.00000 0.77695 0.00141 0.77836 H 14 0.22882 0.00000 0.76992 0.00126 0.77118 H 15 0.22882 0.00000 0.76992 0.00126 0.77118 H 16 0.22164 0.00000 0.77695 0.00141 0.77836 H 17 0.22624 0.00000 0.77246 0.00130 0.77376 H 18 0.23815 0.00000 0.76065 0.00120 0.76185 H 19 0.23160 0.00000 0.76734 0.00107 0.76840 H 20 0.23961 0.00000 0.75925 0.00114 0.76039 ======================================================================= * Total * -0.00000 15.99313 43.89474 0.11213 60.00000 Natural Population -------------------------------------------------------- Core 15.99313 ( 99.9571% of 16) Valence 43.89474 ( 99.7608% of 44) Natural Minimal Basis 59.88787 ( 99.8131% of 60) Natural Rydberg Basis 0.11213 ( 0.1869% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.59) C 2 [core]2S( 0.97)2p( 3.20)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.29)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.29)3p( 0.01) C 7 [core]2S( 0.97)2p( 3.20)3p( 0.01) C 8 [core]2S( 1.11)2p( 3.59) H 9 1S( 0.76) H 10 1S( 0.77) H 11 1S( 0.76) H 12 1S( 0.77) H 13 1S( 0.78) H 14 1S( 0.77) H 15 1S( 0.77) H 16 1S( 0.78) H 17 1S( 0.77) H 18 1S( 0.76) H 19 1S( 0.77) H 20 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 58.48076 1.51924 8 21 0 1 1 1 0.80 2(2) 1.90 58.48076 1.51924 8 21 0 1 1 1 0.80 3(1) 1.80 59.36980 0.63020 8 22 0 0 0 1 0.10 4(2) 1.80 59.36980 0.63020 8 22 0 0 0 1 0.10 5(1) 1.70 59.36980 0.63020 8 22 0 0 0 1 0.10 6(2) 1.70 59.36980 0.63020 8 22 0 0 0 1 0.10 7(1) 1.60 59.36980 0.63020 8 22 0 0 0 1 0.10 8(2) 1.60 59.36980 0.63020 8 22 0 0 0 1 0.10 9(1) 1.50 59.36980 0.63020 8 22 0 0 0 1 0.10 10(2) 1.50 59.36980 0.63020 8 22 0 0 0 1 0.10 11(1) 1.80 59.36980 0.63020 8 22 0 0 0 1 0.10 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99315 ( 99.957% of 16) Valence Lewis 43.37665 ( 98.583% of 44) ================== ============================ Total Lewis 59.36980 ( 98.950% of 60) ----------------------------------------------------- Valence non-Lewis 0.54944 ( 0.916% of 60) Rydberg non-Lewis 0.08076 ( 0.135% of 60) ================== ============================ Total non-Lewis 0.63020 ( 1.050% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98755) BD ( 1) C 1 - C 2 ( 50.48%) 0.7105* C 1 s( 28.72%)p 2.48( 71.24%)d 0.00( 0.04%) 0.0003 0.5358 -0.0129 -0.0000 0.1843 0.0074 -0.5837 -0.0090 0.5810 0.0035 -0.0052 0.0058 -0.0173 -0.0080 0.0043 ( 49.52%) 0.7037* C 2 s( 32.91%)p 2.04( 67.06%)d 0.00( 0.04%) -0.0001 0.5736 -0.0064 -0.0012 -0.1871 0.0101 0.5678 0.0002 -0.5592 -0.0168 -0.0070 0.0046 -0.0153 -0.0069 0.0032 2. (1.97871) BD ( 1) C 1 - H 18 ( 61.89%) 0.7867* C 1 s( 23.50%)p 3.25( 76.44%)d 0.00( 0.06%) -0.0000 0.4847 0.0036 -0.0000 -0.2267 -0.0048 -0.3785 0.0104 -0.7547 -0.0008 0.0047 0.0083 0.0167 -0.0034 0.0151 ( 38.11%) 0.6173* H 18 s(100.00%) 1.0000 0.0018 3. (1.99086) BD ( 1) C 1 - H 19 ( 61.68%) 0.7854* C 1 s( 24.23%)p 3.12( 75.71%)d 0.00( 0.06%) 0.0001 -0.4923 -0.0038 -0.0001 0.6595 -0.0046 -0.5035 -0.0046 -0.2616 0.0137 0.0184 0.0097 -0.0074 -0.0051 0.0089 ( 38.32%) 0.6190* H 19 s(100.00%) -1.0000 -0.0013 4. (1.97928) BD ( 1) C 1 - H 20 ( 61.97%) 0.7872* C 1 s( 23.56%)p 3.24( 76.38%)d 0.00( 0.06%) -0.0000 0.4854 0.0036 -0.0000 0.6920 -0.0090 0.5114 0.0063 -0.1527 -0.0035 0.0193 -0.0061 -0.0042 0.0077 -0.0109 ( 38.03%) 0.6167* H 20 s(100.00%) 1.0000 0.0017 5. (1.98511) BD ( 1) C 2 - C 3 ( 49.61%) 0.7043* C 2 s( 38.08%)p 1.62( 61.88%)d 0.00( 0.04%) 0.0001 0.6169 -0.0144 0.0017 -0.4456 -0.0065 -0.1483 -0.0026 0.6306 0.0244 0.0022 -0.0151 -0.0050 0.0044 0.0102 ( 50.39%) 0.7099* C 3 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.03%) -0.0000 0.6202 -0.0160 0.0002 0.2978 0.0110 -0.0118 0.0117 -0.7247 -0.0223 -0.0004 -0.0124 -0.0011 0.0029 0.0136 6. (1.91785) BD ( 2) C 2 - C 3 ( 48.30%) 0.6950* C 2 s( 0.48%)p99.99( 99.45%)d 0.15( 0.07%) 0.0002 0.0688 -0.0067 -0.0005 0.5978 -0.0168 0.6210 -0.0183 0.5010 -0.0045 -0.0093 0.0075 0.0134 -0.0072 0.0180 ( 51.70%) 0.7190* C 3 s( 0.39%)p99.99( 99.56%)d 0.14( 0.05%) -0.0001 0.0619 -0.0050 -0.0006 0.6967 -0.0113 0.6336 -0.0152 0.3291 -0.0124 0.0082 -0.0077 -0.0121 0.0082 -0.0137 7. (1.97807) BD ( 1) C 2 - H 17 ( 61.48%) 0.7841* C 2 s( 28.55%)p 2.50( 71.38%)d 0.00( 0.06%) -0.0004 0.5340 0.0183 -0.0004 0.6387 -0.0051 -0.5183 0.0096 -0.1925 -0.0004 -0.0206 -0.0075 0.0051 0.0036 -0.0100 ( 38.52%) 0.6206* H 17 s(100.00%) 1.0000 0.0028 8. (1.98018) BD ( 1) C 3 - C 4 ( 50.13%) 0.7080* C 3 s( 33.84%)p 1.95( 66.12%)d 0.00( 0.04%) -0.0001 0.5817 -0.0045 0.0001 0.1724 -0.0112 -0.5458 0.0057 0.5770 0.0205 -0.0066 0.0044 -0.0168 -0.0061 0.0052 ( 49.87%) 0.7062* C 4 s( 34.19%)p 1.92( 65.76%)d 0.00( 0.04%) -0.0000 0.5847 -0.0041 0.0004 -0.1697 -0.0113 0.4789 0.0199 -0.6316 0.0047 -0.0052 0.0054 -0.0154 -0.0070 0.0084 9. (1.97644) BD ( 1) C 3 - H 16 ( 61.23%) 0.7825* C 3 s( 27.30%)p 2.66( 72.64%)d 0.00( 0.06%) -0.0004 0.5222 0.0184 -0.0003 -0.6285 0.0047 0.5469 -0.0111 0.1792 0.0000 -0.0206 -0.0080 0.0057 0.0012 -0.0096 ( 38.77%) 0.6227* H 16 s(100.00%) 1.0000 0.0027 10. (1.98303) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 38.97%)p 1.57( 60.99%)d 0.00( 0.04%) 0.0000 0.6241 -0.0154 0.0001 0.2909 0.0074 -0.7225 -0.0242 -0.0489 0.0161 -0.0119 -0.0007 0.0023 -0.0119 -0.0085 ( 50.00%) 0.7071* C 5 s( 38.97%)p 1.57( 60.99%)d 0.00( 0.04%) 0.0000 0.6241 -0.0154 0.0001 -0.2909 -0.0074 0.7225 0.0242 -0.0489 0.0161 -0.0119 0.0007 -0.0023 -0.0119 -0.0085 11. (1.89943) BD ( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 -0.0045 -0.0008 -0.0004 0.9287 -0.0179 0.3686 -0.0092 0.0258 0.0016 -0.0165 -0.0011 -0.0003 0.0147 -0.0004 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 0.0045 0.0008 0.0004 0.9287 -0.0179 0.3686 -0.0092 -0.0258 -0.0016 0.0165 -0.0011 -0.0003 -0.0147 0.0004 12. (1.97304) BD ( 1) C 4 - H 15 ( 61.37%) 0.7834* C 4 s( 26.84%)p 2.72( 73.10%)d 0.00( 0.06%) -0.0005 0.5178 0.0173 -0.0006 -0.1513 0.0040 0.3336 -0.0046 0.7725 -0.0102 -0.0043 -0.0078 0.0141 -0.0032 0.0184 ( 38.63%) 0.6215* H 15 s(100.00%) 1.0000 0.0017 13. (1.98018) BD ( 1) C 5 - C 6 ( 49.87%) 0.7062* C 5 s( 34.19%)p 1.92( 65.76%)d 0.00( 0.04%) -0.0000 0.5847 -0.0041 0.0004 0.1697 0.0113 -0.4789 -0.0199 -0.6316 0.0047 -0.0052 -0.0054 0.0154 -0.0070 0.0084 ( 50.13%) 0.7080* C 6 s( 33.84%)p 1.95( 66.12%)d 0.00( 0.04%) -0.0001 0.5817 -0.0045 0.0001 -0.1724 0.0112 0.5458 -0.0057 0.5770 0.0205 -0.0066 -0.0044 0.0168 -0.0061 0.0052 14. (1.97304) BD ( 1) C 5 - H 14 ( 61.37%) 0.7834* C 5 s( 26.84%)p 2.72( 73.10%)d 0.00( 0.06%) -0.0005 0.5178 0.0173 -0.0006 0.1513 -0.0040 -0.3336 0.0046 0.7725 -0.0102 -0.0043 0.0078 -0.0141 -0.0032 0.0184 ( 38.63%) 0.6215* H 14 s(100.00%) 1.0000 0.0017 15. (1.98511) BD ( 1) C 6 - C 7 ( 50.39%) 0.7099* C 6 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.03%) -0.0000 0.6202 -0.0160 0.0002 -0.2978 -0.0110 0.0118 -0.0117 -0.7247 -0.0223 -0.0004 0.0124 0.0011 0.0029 0.0136 ( 49.61%) 0.7043* C 7 s( 38.08%)p 1.62( 61.88%)d 0.00( 0.04%) 0.0001 0.6169 -0.0144 0.0017 0.4456 0.0065 0.1483 0.0026 0.6306 0.0244 0.0022 0.0151 0.0050 0.0044 0.0102 16. (1.91785) BD ( 2) C 6 - C 7 ( 51.70%) 0.7190* C 6 s( 0.39%)p99.99( 99.56%)d 0.14( 0.05%) 0.0001 -0.0619 0.0050 0.0006 0.6967 -0.0113 0.6336 -0.0152 -0.3291 0.0124 -0.0082 -0.0077 -0.0121 -0.0082 0.0137 ( 48.30%) 0.6950* C 7 s( 0.48%)p99.99( 99.45%)d 0.15( 0.07%) -0.0002 -0.0688 0.0067 0.0005 0.5978 -0.0168 0.6210 -0.0183 -0.5010 0.0045 0.0093 0.0075 0.0134 0.0072 -0.0180 17. (1.97644) BD ( 1) C 6 - H 13 ( 61.23%) 0.7825* C 6 s( 27.30%)p 2.66( 72.64%)d 0.00( 0.06%) -0.0004 0.5222 0.0184 -0.0003 0.6285 -0.0047 -0.5469 0.0111 0.1792 0.0000 -0.0206 0.0080 -0.0057 0.0012 -0.0096 ( 38.77%) 0.6227* H 13 s(100.00%) 1.0000 0.0027 18. (1.98755) BD ( 1) C 7 - C 8 ( 49.52%) 0.7037* C 7 s( 32.91%)p 2.04( 67.06%)d 0.00( 0.04%) -0.0001 0.5736 -0.0064 -0.0012 0.1871 -0.0101 -0.5678 -0.0002 -0.5592 -0.0168 -0.0070 -0.0046 0.0153 -0.0069 0.0032 ( 50.48%) 0.7105* C 8 s( 28.72%)p 2.48( 71.24%)d 0.00( 0.04%) 0.0003 0.5358 -0.0129 -0.0000 -0.1843 -0.0074 0.5837 0.0090 0.5810 0.0035 -0.0052 -0.0058 0.0173 -0.0080 0.0043 19. (1.97807) BD ( 1) C 7 - H 12 ( 61.48%) 0.7841* C 7 s( 28.55%)p 2.50( 71.38%)d 0.00( 0.06%) 0.0004 -0.5340 -0.0183 0.0004 0.6387 -0.0051 -0.5183 0.0096 0.1925 0.0004 0.0206 -0.0075 0.0051 -0.0036 0.0100 ( 38.52%) 0.6206* H 12 s(100.00%) -1.0000 -0.0028 20. (1.97871) BD ( 1) C 8 - H 9 ( 61.89%) 0.7867* C 8 s( 23.50%)p 3.25( 76.44%)d 0.00( 0.06%) -0.0000 0.4847 0.0036 -0.0000 0.2267 0.0048 0.3785 -0.0104 -0.7547 -0.0008 0.0047 -0.0083 -0.0167 -0.0034 0.0151 ( 38.11%) 0.6173* H 9 s(100.00%) 1.0000 0.0018 21. (1.99086) BD ( 1) C 8 - H 10 ( 61.68%) 0.7854* C 8 s( 24.23%)p 3.12( 75.71%)d 0.00( 0.06%) -0.0001 0.4923 0.0038 0.0001 0.6595 -0.0046 -0.5035 -0.0046 0.2616 -0.0137 -0.0184 0.0097 -0.0074 0.0051 -0.0089 ( 38.32%) 0.6190* H 10 s(100.00%) 1.0000 0.0013 22. (1.97928) BD ( 1) C 8 - H 11 ( 61.97%) 0.7872* C 8 s( 23.56%)p 3.24( 76.38%)d 0.00( 0.06%) 0.0000 -0.4854 -0.0036 0.0000 0.6920 -0.0090 0.5114 0.0063 0.1527 0.0035 -0.0193 -0.0061 -0.0042 -0.0077 0.0109 ( 38.03%) 0.6167* H 11 s(100.00%) -1.0000 -0.0017 23. (1.99942) 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 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 24. (1.99906) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 25. (1.99903) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 0.0002 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 26. (1.99907) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 27. (1.99907) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 28. (1.99903) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 29. (1.99906) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0002 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 30. (1.99942) 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 -0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 31. (0.00265) RY*( 1) C 1 s( 0.39%)p99.99( 91.44%)d21.13( 8.17%) 0.0000 -0.0025 0.0598 0.0170 0.0128 0.6661 -0.0049 -0.2685 -0.0129 -0.6311 -0.1719 0.0656 0.0686 -0.0116 -0.2074 32. (0.00058) RY*( 2) C 1 s( 1.25%)p19.87( 24.89%)d58.95( 73.85%) -0.0000 -0.0019 0.1117 -0.0075 -0.0118 -0.3697 -0.0173 -0.0707 -0.0044 -0.3268 0.2978 -0.4592 -0.2436 -0.3233 -0.5245 33. (0.00044) RY*( 3) C 1 s( 13.21%)p 5.98( 78.99%)d 0.59( 7.79%) -0.0000 -0.0068 0.3613 -0.0399 0.0099 -0.2194 -0.0108 0.7172 0.0158 -0.4764 -0.1585 0.1730 0.0546 0.0783 0.1173 34. (0.00002) RY*( 4) C 1 s( 20.03%)p 0.30( 6.07%)d 3.69( 73.90%) 35. (0.00003) RY*( 5) C 1 s( 2.23%)p33.73( 75.05%)d10.21( 22.72%) 36. (0.00000) RY*( 6) C 1 s( 76.84%)p 0.02( 1.61%)d 0.28( 21.55%) 37. (0.00001) RY*( 7) C 1 s( 0.02%)p88.21( 1.46%)d99.99( 98.52%) 38. (0.00001) RY*( 8) C 1 s( 3.64%)p 1.07( 3.91%)d25.38( 92.45%) 39. (0.00000) RY*( 9) C 1 s( 0.16%)p 4.92( 0.81%)d99.99( 99.03%) 40. (0.00001) RY*(10) C 1 s( 82.22%)p 0.19( 15.99%)d 0.02( 1.79%) 41. (0.00399) RY*( 1) C 2 s( 1.42%)p63.43( 90.18%)d 5.91( 8.40%) -0.0000 -0.0029 0.1181 0.0159 -0.0126 -0.6139 0.0160 0.7194 0.0026 -0.0835 -0.1423 -0.0647 0.1700 0.0724 -0.1594 42. (0.00239) RY*( 2) C 2 s( 5.65%)p16.12( 91.05%)d 0.58( 3.30%) -0.0000 0.0045 0.2376 0.0022 0.0002 0.5439 0.0005 0.3623 0.0310 -0.6946 0.1166 -0.1362 -0.0138 0.0126 0.0231 43. (0.00178) RY*( 3) C 2 s( 0.39%)p99.99( 83.21%)d42.56( 16.41%) -0.0000 0.0038 0.0620 -0.0010 -0.0205 -0.4593 -0.0222 -0.4724 -0.0037 -0.6301 -0.1172 0.1711 0.1690 0.1173 0.2806 44. (0.00029) RY*( 4) C 2 s( 67.49%)p 0.10( 7.01%)d 0.38( 25.49%) -0.0000 0.0011 0.8203 -0.0452 -0.0188 0.0487 0.0163 -0.2284 0.0128 0.1218 -0.3036 0.0637 0.0531 -0.0417 -0.3926 45. (0.00014) RY*( 5) C 2 s( 7.25%)p 1.37( 9.96%)d11.42( 82.79%) 0.0000 0.0044 0.1784 0.2016 0.0083 -0.2387 0.0094 -0.2058 -0.0098 -0.0095 0.6462 -0.6195 0.0352 -0.0336 -0.1555 46. (0.00008) RY*( 6) C 2 s( 23.28%)p 0.48( 11.21%)d 2.81( 65.50%) 47. (0.00005) RY*( 7) C 2 s( 31.34%)p 0.09( 2.97%)d 2.10( 65.69%) 48. (0.00001) RY*( 8) C 2 s( 10.37%)p 0.23( 2.36%)d 8.41( 87.27%) 49. (0.00000) RY*( 9) C 2 s( 1.48%)p 0.40( 0.59%)d66.35( 97.93%) 50. (0.00001) RY*(10) C 2 s( 51.31%)p 0.03( 1.68%)d 0.92( 47.02%) 51. (0.00542) RY*( 1) C 3 s( 0.87%)p99.99( 93.39%)d 6.60( 5.74%) 0.0000 0.0017 0.0928 0.0095 0.0104 0.5280 -0.0228 -0.8052 -0.0008 -0.0784 -0.1225 -0.0411 0.1084 0.0351 -0.1665 52. (0.00296) RY*( 2) C 3 s( 1.67%)p56.18( 93.97%)d 2.61( 4.36%) -0.0000 0.0033 0.1293 -0.0011 0.0167 -0.0200 0.0147 -0.0701 -0.0229 0.9661 -0.0597 -0.0152 0.1569 0.1053 0.0641 53. (0.00097) RY*( 3) C 3 s( 2.55%)p24.43( 62.26%)d13.81( 35.19%) 0.0000 0.0037 0.1589 0.0151 -0.0114 -0.6571 -0.0128 -0.4354 -0.0216 0.0226 0.2945 -0.3367 -0.2591 -0.1698 -0.2363 54. (0.00031) RY*( 4) C 3 s( 76.70%)p 0.06( 4.95%)d 0.24( 18.35%) 0.0000 0.0008 0.8746 -0.0466 0.0220 -0.1486 -0.0089 0.0732 -0.0105 -0.1462 -0.3340 0.2511 0.0560 0.0678 -0.0344 55. (0.00021) RY*( 5) C 3 s( 15.58%)p 1.52( 23.70%)d 3.90( 60.72%) 0.0000 0.0001 0.3765 0.1187 0.0027 0.3854 -0.0072 0.2961 0.0141 -0.0217 0.4209 -0.6440 0.0948 0.0533 -0.0599 56. (0.00008) RY*( 6) C 3 s( 3.93%)p 3.49( 13.73%)d20.94( 82.34%) 57. (0.00004) RY*( 7) C 3 s( 48.74%)p 0.06( 3.01%)d 0.99( 48.24%) 58. (0.00001) RY*( 8) C 3 s( 9.34%)p 0.36( 3.32%)d 9.35( 87.34%) 59. (0.00000) RY*( 9) C 3 s( 0.13%)p 1.10( 0.14%)d99.99( 99.74%) 60. (0.00001) RY*(10) C 3 s( 40.46%)p 0.04( 1.74%)d 1.43( 57.79%) 61. (0.00563) RY*( 1) C 4 s( 0.08%)p99.99( 95.48%)d57.28( 4.44%) -0.0000 0.0044 0.0270 -0.0051 0.0074 0.3713 0.0005 -0.2905 -0.0230 -0.8555 0.0666 -0.1014 0.1339 -0.0021 0.1085 62. (0.00285) RY*( 2) C 4 s( 2.13%)p44.59( 94.91%)d 1.39( 2.96%) -0.0000 0.0073 0.1457 0.0036 0.0051 -0.6096 -0.0302 0.6062 0.0048 -0.4571 -0.0815 0.0181 0.1411 0.0365 -0.0373 63. (0.00121) RY*( 3) C 4 s( 0.01%)p 1.00( 73.70%)d 0.36( 26.30%) -0.0000 -0.0039 -0.0019 0.0075 -0.0266 -0.5442 0.0025 -0.6632 -0.0097 -0.0076 -0.2690 0.2100 0.2469 0.2784 0.0896 64. (0.00042) RY*( 4) C 4 s( 21.39%)p 0.58( 12.48%)d 3.09( 66.13%) -0.0000 -0.0001 0.4616 -0.0290 0.0043 0.2808 -0.0198 0.2018 -0.0086 0.0690 -0.2773 0.2817 -0.0786 0.4497 0.5445 65. (0.00021) RY*( 5) C 4 s( 76.14%)p 0.06( 4.46%)d 0.25( 19.41%) -0.0000 0.0012 0.8639 0.1226 0.0059 -0.0471 -0.0009 -0.1873 -0.0160 0.0836 0.1628 -0.1286 0.0982 -0.2886 -0.2410 66. (0.00010) RY*( 6) C 4 s( 0.93%)p12.06( 11.15%)d95.05( 87.92%) -0.0000 0.0001 -0.0376 0.0885 -0.0075 0.2622 0.0081 0.1479 -0.0132 0.1436 -0.3902 -0.3485 0.6850 0.2348 -0.2850 67. (0.00005) RY*( 7) C 4 s( 37.68%)p 0.03( 1.29%)d 1.62( 61.03%) 68. (0.00001) RY*( 8) C 4 s( 59.26%)p 0.01( 0.73%)d 0.68( 40.01%) 69. (0.00001) RY*( 9) C 4 s( 1.05%)p 1.14( 1.20%)d93.37( 97.76%) 70. (0.00000) RY*(10) C 4 s( 1.35%)p 3.55( 4.79%)d69.55( 93.86%) 71. (0.00563) RY*( 1) C 5 s( 0.08%)p99.99( 95.48%)d57.28( 4.44%) 0.0000 0.0044 0.0270 -0.0051 -0.0074 -0.3713 -0.0005 0.2905 -0.0230 -0.8555 0.0666 0.1014 -0.1339 -0.0021 0.1085 72. (0.00285) RY*( 2) C 5 s( 2.13%)p44.59( 94.91%)d 1.39( 2.96%) -0.0000 0.0073 0.1457 0.0036 -0.0051 0.6096 0.0302 -0.6062 0.0048 -0.4571 -0.0815 -0.0181 -0.1411 0.0365 -0.0373 73. (0.00121) RY*( 3) C 5 s( 0.01%)p 1.00( 73.70%)d 0.36( 26.30%) 0.0000 -0.0039 -0.0019 0.0075 0.0266 0.5442 -0.0025 0.6632 -0.0097 -0.0076 -0.2690 -0.2100 -0.2469 0.2784 0.0896 74. (0.00042) RY*( 4) C 5 s( 21.39%)p 0.58( 12.48%)d 3.09( 66.13%) -0.0000 -0.0001 0.4616 -0.0290 -0.0043 -0.2808 0.0198 -0.2018 -0.0086 0.0690 -0.2773 -0.2817 0.0786 0.4497 0.5445 75. (0.00021) RY*( 5) C 5 s( 76.14%)p 0.06( 4.46%)d 0.25( 19.41%) 0.0000 0.0012 0.8639 0.1226 -0.0059 0.0471 0.0009 0.1873 -0.0160 0.0836 0.1628 0.1286 -0.0982 -0.2886 -0.2410 76. (0.00010) RY*( 6) C 5 s( 0.93%)p12.06( 11.15%)d95.05( 87.92%) 0.0000 0.0001 -0.0376 0.0885 0.0075 -0.2622 -0.0081 -0.1479 -0.0132 0.1436 -0.3902 0.3485 -0.6850 0.2348 -0.2850 77. (0.00005) RY*( 7) C 5 s( 37.68%)p 0.03( 1.29%)d 1.62( 61.03%) 78. (0.00001) RY*( 8) C 5 s( 59.26%)p 0.01( 0.73%)d 0.68( 40.01%) 79. (0.00001) RY*( 9) C 5 s( 1.05%)p 1.14( 1.20%)d93.37( 97.76%) 80. (0.00000) RY*(10) C 5 s( 1.35%)p 3.55( 4.79%)d69.55( 93.86%) 81. (0.00542) RY*( 1) C 6 s( 0.87%)p99.99( 93.39%)d 6.60( 5.74%) 0.0000 0.0017 0.0928 0.0095 -0.0104 -0.5280 0.0228 0.8052 -0.0008 -0.0784 -0.1225 0.0411 -0.1084 0.0351 -0.1665 82. (0.00296) RY*( 2) C 6 s( 1.67%)p56.18( 93.97%)d 2.61( 4.36%) -0.0000 0.0033 0.1293 -0.0011 -0.0167 0.0200 -0.0147 0.0701 -0.0229 0.9661 -0.0597 0.0152 -0.1569 0.1053 0.0641 83. (0.00097) RY*( 3) C 6 s( 2.55%)p24.43( 62.26%)d13.81( 35.19%) -0.0000 0.0037 0.1589 0.0151 0.0114 0.6571 0.0128 0.4354 -0.0216 0.0226 0.2945 0.3367 0.2591 -0.1698 -0.2363 84. (0.00031) RY*( 4) C 6 s( 76.70%)p 0.06( 4.95%)d 0.24( 18.35%) 0.0000 0.0008 0.8746 -0.0466 -0.0220 0.1486 0.0089 -0.0732 -0.0105 -0.1462 -0.3340 -0.2511 -0.0560 0.0678 -0.0344 85. (0.00021) RY*( 5) C 6 s( 15.58%)p 1.52( 23.70%)d 3.90( 60.72%) 0.0000 0.0001 0.3765 0.1187 -0.0027 -0.3854 0.0072 -0.2961 0.0141 -0.0217 0.4209 0.6440 -0.0948 0.0533 -0.0599 86. (0.00008) RY*( 6) C 6 s( 3.93%)p 3.49( 13.73%)d20.94( 82.34%) 87. (0.00004) RY*( 7) C 6 s( 48.74%)p 0.06( 3.01%)d 0.99( 48.24%) 88. (0.00001) RY*( 8) C 6 s( 9.34%)p 0.36( 3.32%)d 9.35( 87.34%) 89. (0.00000) RY*( 9) C 6 s( 0.13%)p 1.10( 0.14%)d99.99( 99.74%) 90. (0.00001) RY*(10) C 6 s( 40.46%)p 0.04( 1.74%)d 1.43( 57.79%) 91. (0.00399) RY*( 1) C 7 s( 1.42%)p63.43( 90.18%)d 5.91( 8.40%) 0.0000 -0.0029 0.1181 0.0159 0.0126 0.6139 -0.0160 -0.7194 0.0026 -0.0835 -0.1423 0.0647 -0.1700 0.0724 -0.1594 92. (0.00239) RY*( 2) C 7 s( 5.65%)p16.12( 91.05%)d 0.58( 3.30%) -0.0000 0.0045 0.2376 0.0022 -0.0002 -0.5439 -0.0005 -0.3623 0.0310 -0.6946 0.1166 0.1362 0.0138 0.0126 0.0231 93. (0.00178) RY*( 3) C 7 s( 0.39%)p99.99( 83.21%)d42.56( 16.41%) -0.0000 0.0038 0.0620 -0.0010 0.0205 0.4593 0.0222 0.4724 -0.0037 -0.6301 -0.1172 -0.1711 -0.1690 0.1173 0.2806 94. (0.00029) RY*( 4) C 7 s( 67.49%)p 0.10( 7.01%)d 0.38( 25.49%) 0.0000 0.0011 0.8203 -0.0452 0.0188 -0.0487 -0.0163 0.2284 0.0128 0.1218 -0.3036 -0.0637 -0.0531 -0.0417 -0.3926 95. (0.00014) RY*( 5) C 7 s( 7.25%)p 1.37( 9.96%)d11.42( 82.79%) 0.0000 0.0044 0.1784 0.2016 -0.0083 0.2387 -0.0094 0.2058 -0.0098 -0.0095 0.6462 0.6195 -0.0352 -0.0336 -0.1555 96. (0.00008) RY*( 6) C 7 s( 23.28%)p 0.48( 11.21%)d 2.81( 65.50%) 97. (0.00005) RY*( 7) C 7 s( 31.34%)p 0.09( 2.97%)d 2.10( 65.69%) 98. (0.00001) RY*( 8) C 7 s( 10.37%)p 0.23( 2.36%)d 8.41( 87.27%) 99. (0.00000) RY*( 9) C 7 s( 1.48%)p 0.40( 0.59%)d66.35( 97.93%) 100. (0.00001) RY*(10) C 7 s( 51.31%)p 0.03( 1.68%)d 0.92( 47.02%) 101. (0.00265) RY*( 1) C 8 s( 0.39%)p99.99( 91.44%)d21.13( 8.17%) 0.0000 -0.0025 0.0598 0.0170 -0.0128 -0.6661 0.0049 0.2685 -0.0129 -0.6311 -0.1719 -0.0656 -0.0686 -0.0116 -0.2074 102. (0.00058) RY*( 2) C 8 s( 1.25%)p19.87( 24.89%)d58.95( 73.85%) -0.0000 -0.0019 0.1117 -0.0075 0.0118 0.3697 0.0173 0.0707 -0.0044 -0.3268 0.2978 0.4592 0.2436 -0.3233 -0.5245 103. (0.00044) RY*( 3) C 8 s( 13.21%)p 5.98( 78.99%)d 0.59( 7.79%) -0.0000 -0.0068 0.3613 -0.0399 -0.0099 0.2194 0.0108 -0.7172 0.0158 -0.4764 -0.1585 -0.1730 -0.0546 0.0783 0.1173 104. (0.00002) RY*( 4) C 8 s( 20.03%)p 0.30( 6.07%)d 3.69( 73.90%) 105. (0.00003) RY*( 5) C 8 s( 2.23%)p33.73( 75.05%)d10.21( 22.72%) 106. (0.00000) RY*( 6) C 8 s( 76.84%)p 0.02( 1.61%)d 0.28( 21.55%) 107. (0.00001) RY*( 7) C 8 s( 0.02%)p88.21( 1.46%)d99.99( 98.52%) 108. (0.00001) RY*( 8) C 8 s( 3.64%)p 1.07( 3.91%)d25.38( 92.45%) 109. (0.00000) RY*( 9) C 8 s( 0.16%)p 4.92( 0.81%)d99.99( 99.03%) 110. (0.00001) RY*(10) C 8 s( 82.22%)p 0.19( 15.99%)d 0.02( 1.79%) 111. (0.00120) RY*( 1) H 9 s(100.00%) -0.0018 1.0000 112. (0.00107) RY*( 1) H 10 s(100.00%) -0.0013 1.0000 113. (0.00114) RY*( 1) H 11 s(100.00%) -0.0017 1.0000 114. (0.00130) RY*( 1) H 12 s(100.00%) -0.0028 1.0000 115. (0.00141) RY*( 1) H 13 s(100.00%) -0.0027 1.0000 116. (0.00126) RY*( 1) H 14 s(100.00%) -0.0017 1.0000 117. (0.00126) RY*( 1) H 15 s(100.00%) -0.0017 1.0000 118. (0.00141) RY*( 1) H 16 s(100.00%) -0.0027 1.0000 119. (0.00130) RY*( 1) H 17 s(100.00%) -0.0028 1.0000 120. (0.00120) RY*( 1) H 18 s(100.00%) -0.0018 1.0000 121. (0.00107) RY*( 1) H 19 s(100.00%) -0.0013 1.0000 122. (0.00114) RY*( 1) H 20 s(100.00%) -0.0017 1.0000 123. (0.00918) BD*( 1) C 1 - C 2 ( 49.52%) 0.7037* C 1 s( 28.72%)p 2.48( 71.24%)d 0.00( 0.04%) -0.0003 -0.5358 0.0129 0.0000 -0.1843 -0.0074 0.5837 0.0090 -0.5810 -0.0035 0.0052 -0.0058 0.0173 0.0080 -0.0043 ( 50.48%) -0.7105* C 2 s( 32.91%)p 2.04( 67.06%)d 0.00( 0.04%) 0.0001 -0.5736 0.0064 0.0012 0.1871 -0.0101 -0.5678 -0.0002 0.5592 0.0168 0.0070 -0.0046 0.0153 0.0069 -0.0032 124. (0.01064) BD*( 1) C 1 - H 18 ( 38.11%) 0.6173* C 1 s( 23.50%)p 3.25( 76.44%)d 0.00( 0.06%) 0.0000 -0.4847 -0.0036 0.0000 0.2267 0.0048 0.3785 -0.0104 0.7547 0.0008 -0.0047 -0.0083 -0.0167 0.0034 -0.0151 ( 61.89%) -0.7867* H 18 s(100.00%) -1.0000 -0.0018 125. (0.00723) BD*( 1) C 1 - H 19 ( 38.32%) 0.6190* C 1 s( 24.23%)p 3.12( 75.71%)d 0.00( 0.06%) -0.0001 0.4923 0.0038 0.0001 -0.6595 0.0046 0.5035 0.0046 0.2616 -0.0137 -0.0184 -0.0097 0.0074 0.0051 -0.0089 ( 61.68%) -0.7854* H 19 s(100.00%) 1.0000 0.0013 126. (0.01042) BD*( 1) C 1 - H 20 ( 38.03%) 0.6167* C 1 s( 23.56%)p 3.24( 76.38%)d 0.00( 0.06%) 0.0000 -0.4854 -0.0036 0.0000 -0.6920 0.0090 -0.5114 -0.0063 0.1527 0.0035 -0.0193 0.0061 0.0042 -0.0077 0.0109 ( 61.97%) -0.7872* H 20 s(100.00%) -1.0000 -0.0017 127. (0.01539) BD*( 1) C 2 - C 3 ( 50.39%) 0.7099* C 2 s( 38.08%)p 1.62( 61.88%)d 0.00( 0.04%) 0.0001 0.6169 -0.0144 0.0017 -0.4456 -0.0065 -0.1483 -0.0026 0.6306 0.0244 0.0022 -0.0151 -0.0050 0.0044 0.0102 ( 49.61%) -0.7043* C 3 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.03%) -0.0000 0.6202 -0.0160 0.0002 0.2978 0.0110 -0.0118 0.0117 -0.7247 -0.0223 -0.0004 -0.0124 -0.0011 0.0029 0.0136 128. (0.08449) BD*( 2) C 2 - C 3 ( 51.70%) 0.7190* C 2 s( 0.48%)p99.99( 99.45%)d 0.15( 0.07%) 0.0002 0.0688 -0.0067 -0.0005 0.5978 -0.0168 0.6210 -0.0183 0.5010 -0.0045 -0.0093 0.0075 0.0134 -0.0072 0.0180 ( 48.30%) -0.6950* C 3 s( 0.39%)p99.99( 99.56%)d 0.14( 0.05%) -0.0001 0.0619 -0.0050 -0.0006 0.6967 -0.0113 0.6336 -0.0152 0.3291 -0.0124 0.0082 -0.0077 -0.0121 0.0082 -0.0137 129. (0.01723) BD*( 1) C 2 - H 17 ( 38.52%) 0.6206* C 2 s( 28.55%)p 2.50( 71.38%)d 0.00( 0.06%) 0.0004 -0.5340 -0.0183 0.0004 -0.6387 0.0051 0.5183 -0.0096 0.1925 0.0004 0.0206 0.0075 -0.0051 -0.0036 0.0100 ( 61.48%) -0.7841* H 17 s(100.00%) -1.0000 -0.0028 130. (0.02116) BD*( 1) C 3 - C 4 ( 49.87%) 0.7062* C 3 s( 33.84%)p 1.95( 66.12%)d 0.00( 0.04%) 0.0001 -0.5817 0.0045 -0.0001 -0.1724 0.0112 0.5458 -0.0057 -0.5770 -0.0205 0.0066 -0.0044 0.0168 0.0061 -0.0052 ( 50.13%) -0.7080* C 4 s( 34.19%)p 1.92( 65.76%)d 0.00( 0.04%) 0.0000 -0.5847 0.0041 -0.0004 0.1697 0.0113 -0.4789 -0.0199 0.6316 -0.0047 0.0052 -0.0054 0.0154 0.0070 -0.0084 131. (0.01732) BD*( 1) C 3 - H 16 ( 38.77%) 0.6227* C 3 s( 27.30%)p 2.66( 72.64%)d 0.00( 0.06%) 0.0004 -0.5222 -0.0184 0.0003 0.6285 -0.0047 -0.5469 0.0111 -0.1792 -0.0000 0.0206 0.0080 -0.0057 -0.0012 0.0096 ( 61.23%) -0.7825* H 16 s(100.00%) -1.0000 -0.0027 132. (0.01708) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 38.97%)p 1.57( 60.99%)d 0.00( 0.04%) 0.0000 0.6241 -0.0154 0.0001 0.2909 0.0074 -0.7225 -0.0242 -0.0489 0.0161 -0.0119 -0.0007 0.0023 -0.0119 -0.0085 ( 50.00%) -0.7071* C 5 s( 38.97%)p 1.57( 60.99%)d 0.00( 0.04%) 0.0000 0.6241 -0.0154 0.0001 -0.2909 -0.0074 0.7225 0.0242 -0.0489 0.0161 -0.0119 0.0007 -0.0023 -0.0119 -0.0085 133. (0.12080) BD*( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 -0.0045 -0.0008 -0.0004 0.9287 -0.0179 0.3686 -0.0092 0.0258 0.0016 -0.0165 -0.0011 -0.0003 0.0147 -0.0004 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 0.0045 0.0008 0.0004 0.9287 -0.0179 0.3686 -0.0092 -0.0258 -0.0016 0.0165 -0.0011 -0.0003 -0.0147 0.0004 134. (0.01273) BD*( 1) C 4 - H 15 ( 38.63%) 0.6215* C 4 s( 26.84%)p 2.72( 73.10%)d 0.00( 0.06%) 0.0005 -0.5178 -0.0173 0.0006 0.1513 -0.0040 -0.3336 0.0046 -0.7725 0.0102 0.0043 0.0078 -0.0141 0.0032 -0.0184 ( 61.37%) -0.7834* H 15 s(100.00%) -1.0000 -0.0017 135. (0.02116) BD*( 1) C 5 - C 6 ( 50.13%) 0.7080* C 5 s( 34.19%)p 1.92( 65.76%)d 0.00( 0.04%) -0.0000 0.5847 -0.0041 0.0004 0.1697 0.0113 -0.4789 -0.0199 -0.6316 0.0047 -0.0052 -0.0054 0.0154 -0.0070 0.0084 ( 49.87%) -0.7062* C 6 s( 33.84%)p 1.95( 66.12%)d 0.00( 0.04%) -0.0001 0.5817 -0.0045 0.0001 -0.1724 0.0112 0.5458 -0.0057 0.5770 0.0205 -0.0066 -0.0044 0.0168 -0.0061 0.0052 136. (0.01273) BD*( 1) C 5 - H 14 ( 38.63%) 0.6215* C 5 s( 26.84%)p 2.72( 73.10%)d 0.00( 0.06%) 0.0005 -0.5178 -0.0173 0.0006 -0.1513 0.0040 0.3336 -0.0046 -0.7725 0.0102 0.0043 -0.0078 0.0141 0.0032 -0.0184 ( 61.37%) -0.7834* H 14 s(100.00%) -1.0000 -0.0017 137. (0.01539) BD*( 1) C 6 - C 7 ( 49.61%) 0.7043* C 6 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.03%) 0.0000 -0.6202 0.0160 -0.0002 0.2978 0.0110 -0.0118 0.0117 0.7247 0.0223 0.0004 -0.0124 -0.0011 -0.0029 -0.0136 ( 50.39%) -0.7099* C 7 s( 38.08%)p 1.62( 61.88%)d 0.00( 0.04%) -0.0001 -0.6169 0.0144 -0.0017 -0.4456 -0.0065 -0.1483 -0.0026 -0.6306 -0.0244 -0.0022 -0.0151 -0.0050 -0.0044 -0.0102 138. (0.08449) BD*( 2) C 6 - C 7 ( 48.30%) 0.6950* C 6 s( 0.39%)p99.99( 99.56%)d 0.14( 0.05%) -0.0001 0.0619 -0.0050 -0.0006 -0.6967 0.0113 -0.6336 0.0152 0.3291 -0.0124 0.0082 0.0077 0.0121 0.0082 -0.0137 ( 51.70%) -0.7190* C 7 s( 0.48%)p99.99( 99.45%)d 0.15( 0.07%) 0.0002 0.0688 -0.0067 -0.0005 -0.5978 0.0168 -0.6210 0.0183 0.5010 -0.0045 -0.0093 -0.0075 -0.0134 -0.0072 0.0180 139. (0.01732) BD*( 1) C 6 - H 13 ( 38.77%) 0.6227* C 6 s( 27.30%)p 2.66( 72.64%)d 0.00( 0.06%) 0.0004 -0.5222 -0.0184 0.0003 -0.6285 0.0047 0.5469 -0.0111 -0.1792 -0.0000 0.0206 -0.0080 0.0057 -0.0012 0.0096 ( 61.23%) -0.7825* H 13 s(100.00%) -1.0000 -0.0027 140. (0.00918) BD*( 1) C 7 - C 8 ( 50.48%) 0.7105* C 7 s( 32.91%)p 2.04( 67.06%)d 0.00( 0.04%) -0.0001 0.5736 -0.0064 -0.0012 0.1871 -0.0101 -0.5678 -0.0002 -0.5592 -0.0168 -0.0070 -0.0046 0.0153 -0.0069 0.0032 ( 49.52%) -0.7037* C 8 s( 28.72%)p 2.48( 71.24%)d 0.00( 0.04%) 0.0003 0.5358 -0.0129 -0.0000 -0.1843 -0.0074 0.5837 0.0090 0.5810 0.0035 -0.0052 -0.0058 0.0173 -0.0080 0.0043 141. (0.01723) BD*( 1) C 7 - H 12 ( 38.52%) 0.6206* C 7 s( 28.55%)p 2.50( 71.38%)d 0.00( 0.06%) -0.0004 0.5340 0.0183 -0.0004 -0.6387 0.0051 0.5183 -0.0096 -0.1925 -0.0004 -0.0206 0.0075 -0.0051 0.0036 -0.0100 ( 61.48%) -0.7841* H 12 s(100.00%) 1.0000 0.0028 142. (0.01064) BD*( 1) C 8 - H 9 ( 38.11%) 0.6173* C 8 s( 23.50%)p 3.25( 76.44%)d 0.00( 0.06%) 0.0000 -0.4847 -0.0036 0.0000 -0.2267 -0.0048 -0.3785 0.0104 0.7547 0.0008 -0.0047 0.0083 0.0167 0.0034 -0.0151 ( 61.89%) -0.7867* H 9 s(100.00%) -1.0000 -0.0018 143. (0.00723) BD*( 1) C 8 - H 10 ( 38.32%) 0.6190* C 8 s( 24.23%)p 3.12( 75.71%)d 0.00( 0.06%) 0.0001 -0.4923 -0.0038 -0.0001 -0.6595 0.0046 0.5035 0.0046 -0.2616 0.0137 0.0184 -0.0097 0.0074 -0.0051 0.0089 ( 61.68%) -0.7854* H 10 s(100.00%) -1.0000 -0.0013 144. (0.01042) BD*( 1) C 8 - H 11 ( 38.03%) 0.6167* C 8 s( 23.56%)p 3.24( 76.38%)d 0.00( 0.06%) -0.0000 0.4854 0.0036 -0.0000 -0.6920 0.0090 -0.5114 -0.0063 -0.1527 -0.0035 0.0193 0.0061 0.0042 0.0077 -0.0109 ( 61.97%) -0.7872* H 11 s(100.00%) 1.0000 0.0017 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 28.9 192.1 36.0 198.5 7.9 157.5 0.0 8.3 6. BD ( 2) C 2 - C 3 28.9 192.1 59.3 46.1 84.2 71.1 42.1 83.5 7. BD ( 1) C 2 - H 17 102.7 320.4 103.4 321.2 1.0 -- -- -- 8. BD ( 1) C 3 - C 4 42.1 288.0 43.3 286.6 1.5 139.8 109.9 2.3 9. BD ( 1) C 3 - H 16 77.8 137.8 77.7 139.3 1.5 -- -- -- 10. BD ( 1) C 4 - C 5 90.0 291.8 92.3 291.8 2.3 92.3 111.8 2.3 11. BD ( 2) C 4 - C 5 90.0 291.8 91.6 201.5 90.2 91.6 21.5 90.2 12. BD ( 1) C 4 - H 15 25.1 116.8 25.3 114.1 1.2 -- -- -- 13. BD ( 1) C 5 - C 6 137.9 288.0 139.8 289.9 2.3 43.3 106.6 1.5 14. BD ( 1) C 5 - H 14 25.1 296.8 25.3 294.1 1.2 -- -- -- 15. BD ( 1) C 6 - C 7 151.1 192.1 157.5 180.0 8.3 36.0 18.5 7.9 16. BD ( 2) C 6 - C 7 151.1 192.1 71.1 222.1 83.5 59.3 226.1 84.2 17. BD ( 1) C 6 - H 13 77.8 317.8 77.7 319.3 1.5 -- -- -- 19. BD ( 1) C 7 - H 12 102.7 140.4 103.4 141.2 1.0 -- -- -- 133. BD*( 2) C 4 - C 5 90.0 291.8 91.6 201.5 90.2 91.6 21.5 90.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 51. RY*( 1) C 3 2.13 1.77 0.055 1. BD ( 1) C 1 - C 2 /124. BD*( 1) C 1 - H 18 0.58 1.06 0.022 1. BD ( 1) C 1 - C 2 /126. BD*( 1) C 1 - H 20 0.59 1.06 0.022 1. BD ( 1) C 1 - C 2 /127. BD*( 1) C 2 - C 3 2.43 1.29 0.050 1. BD ( 1) C 1 - C 2 /130. BD*( 1) C 3 - C 4 3.90 1.12 0.059 2. BD ( 1) C 1 - H 18 / 43. RY*( 3) C 2 0.83 1.36 0.030 2. BD ( 1) C 1 - H 18 /127. BD*( 1) C 2 - C 3 1.24 1.16 0.034 2. BD ( 1) C 1 - H 18 /128. BD*( 2) C 2 - C 3 4.23 0.57 0.044 3. BD ( 1) C 1 - H 19 / 42. RY*( 2) C 2 0.78 1.25 0.028 3. BD ( 1) C 1 - H 19 /129. BD*( 1) C 2 - H 17 3.27 0.98 0.051 4. BD ( 1) C 1 - H 20 / 43. RY*( 3) C 2 0.71 1.36 0.028 4. BD ( 1) C 1 - H 20 /127. BD*( 1) C 2 - C 3 2.01 1.16 0.043 4. BD ( 1) C 1 - H 20 /128. BD*( 2) C 2 - C 3 2.73 0.57 0.036 5. BD ( 1) C 2 - C 3 / 31. RY*( 1) C 1 1.05 1.50 0.036 5. BD ( 1) C 2 - C 3 / 61. RY*( 1) C 4 0.93 1.83 0.037 5. BD ( 1) C 2 - C 3 / 62. RY*( 2) C 4 1.01 1.51 0.035 5. BD ( 1) C 2 - C 3 /123. BD*( 1) C 1 - C 2 1.66 1.16 0.039 5. BD ( 1) C 2 - C 3 /126. BD*( 1) C 1 - H 20 0.59 1.16 0.023 5. BD ( 1) C 2 - C 3 /129. BD*( 1) C 2 - H 17 1.31 1.20 0.035 5. BD ( 1) C 2 - C 3 /130. BD*( 1) C 3 - C 4 2.72 1.22 0.052 5. BD ( 1) C 2 - C 3 /131. BD*( 1) C 3 - H 16 1.47 1.19 0.037 5. BD ( 1) C 2 - C 3 /134. BD*( 1) C 4 - H 15 0.84 1.19 0.028 6. BD ( 2) C 2 - C 3 / 63. RY*( 3) C 4 0.95 1.28 0.032 6. BD ( 2) C 2 - C 3 /124. BD*( 1) C 1 - H 18 2.91 0.70 0.041 6. BD ( 2) C 2 - C 3 /126. BD*( 1) C 1 - H 20 2.28 0.70 0.036 6. BD ( 2) C 2 - C 3 /132. BD*( 1) C 4 - C 5 0.88 0.93 0.026 6. BD ( 2) C 2 - C 3 /133. BD*( 2) C 4 - C 5 11.29 0.32 0.054 6. BD ( 2) C 2 - C 3 /134. BD*( 1) C 4 - H 15 0.77 0.73 0.022 7. BD ( 1) C 2 - H 17 / 31. RY*( 1) C 1 0.74 1.28 0.028 7. BD ( 1) C 2 - H 17 / 51. RY*( 1) C 3 0.71 1.65 0.031 7. BD ( 1) C 2 - H 17 / 52. RY*( 2) C 3 1.11 1.28 0.034 7. BD ( 1) C 2 - H 17 /125. BD*( 1) C 1 - H 19 2.17 0.96 0.041 7. BD ( 1) C 2 - H 17 /127. BD*( 1) C 2 - C 3 1.22 1.17 0.034 7. BD ( 1) C 2 - H 17 /131. BD*( 1) C 3 - H 16 4.71 0.97 0.060 8. BD ( 1) C 3 - C 4 / 41. RY*( 1) C 2 1.91 1.81 0.053 8. BD ( 1) C 3 - C 4 / 71. RY*( 1) C 5 0.84 1.75 0.034 8. BD ( 1) C 3 - C 4 / 72. RY*( 2) C 5 1.83 1.44 0.046 8. BD ( 1) C 3 - C 4 /123. BD*( 1) C 1 - C 2 3.24 1.08 0.053 8. BD ( 1) C 3 - C 4 /127. BD*( 1) C 2 - C 3 3.07 1.31 0.057 8. BD ( 1) C 3 - C 4 /132. BD*( 1) C 4 - C 5 3.04 1.31 0.056 8. BD ( 1) C 3 - C 4 /136. BD*( 1) C 5 - H 14 1.79 1.11 0.040 9. BD ( 1) C 3 - H 16 / 41. RY*( 1) C 2 0.82 1.67 0.033 9. BD ( 1) C 3 - H 16 / 42. RY*( 2) C 2 0.74 1.25 0.027 9. BD ( 1) C 3 - H 16 / 61. RY*( 1) C 4 0.94 1.61 0.035 9. BD ( 1) C 3 - H 16 /127. BD*( 1) C 2 - C 3 1.26 1.17 0.034 9. BD ( 1) C 3 - H 16 /129. BD*( 1) C 2 - H 17 4.78 0.98 0.061 9. BD ( 1) C 3 - H 16 /132. BD*( 1) C 4 - C 5 3.41 1.16 0.056 9. BD ( 1) C 3 - H 16 /133. BD*( 2) C 4 - C 5 0.80 0.56 0.019 10. BD ( 1) C 4 - C 5 / 52. RY*( 2) C 3 1.41 1.50 0.041 10. BD ( 1) C 4 - C 5 / 82. RY*( 2) C 6 1.41 1.50 0.041 10. BD ( 1) C 4 - C 5 /130. BD*( 1) C 3 - C 4 2.77 1.22 0.052 10. BD ( 1) C 4 - C 5 /131. BD*( 1) C 3 - H 16 0.80 1.19 0.028 10. BD ( 1) C 4 - C 5 /134. BD*( 1) C 4 - H 15 1.31 1.19 0.035 10. BD ( 1) C 4 - C 5 /135. BD*( 1) C 5 - C 6 2.77 1.22 0.052 10. BD ( 1) C 4 - C 5 /136. BD*( 1) C 5 - H 14 1.31 1.19 0.035 10. BD ( 1) C 4 - C 5 /139. BD*( 1) C 6 - H 13 0.80 1.19 0.028 11. BD ( 2) C 4 - C 5 / 53. RY*( 3) C 3 0.85 1.40 0.032 11. BD ( 2) C 4 - C 5 / 83. RY*( 3) C 6 0.85 1.40 0.032 11. BD ( 2) C 4 - C 5 /128. BD*( 2) C 2 - C 3 9.82 0.32 0.051 11. BD ( 2) C 4 - C 5 /131. BD*( 1) C 3 - H 16 0.91 0.72 0.023 11. BD ( 2) C 4 - C 5 /138. BD*( 2) C 6 - C 7 9.82 0.32 0.051 11. BD ( 2) C 4 - C 5 /139. BD*( 1) C 6 - H 13 0.91 0.72 0.023 12. BD ( 1) C 4 - H 15 / 51. RY*( 1) C 3 0.82 1.64 0.033 12. BD ( 1) C 4 - H 15 / 71. RY*( 1) C 5 1.43 1.60 0.043 12. BD ( 1) C 4 - H 15 /127. BD*( 1) C 2 - C 3 3.55 1.16 0.058 12. BD ( 1) C 4 - H 15 /128. BD*( 2) C 2 - C 3 0.85 0.57 0.020 12. BD ( 1) C 4 - H 15 /132. BD*( 1) C 4 - C 5 1.24 1.16 0.034 12. BD ( 1) C 4 - H 15 /135. BD*( 1) C 5 - C 6 7.04 1.00 0.075 13. BD ( 1) C 5 - C 6 / 61. RY*( 1) C 4 0.84 1.75 0.034 13. BD ( 1) C 5 - C 6 / 62. RY*( 2) C 4 1.83 1.44 0.046 13. BD ( 1) C 5 - C 6 / 91. RY*( 1) C 7 1.91 1.81 0.053 13. BD ( 1) C 5 - C 6 /132. BD*( 1) C 4 - C 5 3.04 1.31 0.056 13. BD ( 1) C 5 - C 6 /134. BD*( 1) C 4 - H 15 1.79 1.11 0.040 13. BD ( 1) C 5 - C 6 /137. BD*( 1) C 6 - C 7 3.07 1.31 0.057 13. BD ( 1) C 5 - C 6 /140. BD*( 1) C 7 - C 8 3.24 1.08 0.053 14. BD ( 1) C 5 - H 14 / 61. RY*( 1) C 4 1.43 1.60 0.043 14. BD ( 1) C 5 - H 14 / 81. RY*( 1) C 6 0.82 1.64 0.033 14. BD ( 1) C 5 - H 14 /130. BD*( 1) C 3 - C 4 7.04 1.00 0.075 14. BD ( 1) C 5 - H 14 /132. BD*( 1) C 4 - C 5 1.24 1.16 0.034 14. BD ( 1) C 5 - H 14 /137. BD*( 1) C 6 - C 7 3.55 1.16 0.058 14. BD ( 1) C 5 - H 14 /138. BD*( 2) C 6 - C 7 0.85 0.57 0.020 15. BD ( 1) C 6 - C 7 / 71. RY*( 1) C 5 0.93 1.83 0.037 15. BD ( 1) C 6 - C 7 / 72. RY*( 2) C 5 1.01 1.51 0.035 15. BD ( 1) C 6 - C 7 /101. RY*( 1) C 8 1.05 1.50 0.036 15. BD ( 1) C 6 - C 7 /135. BD*( 1) C 5 - C 6 2.72 1.22 0.052 15. BD ( 1) C 6 - C 7 /136. BD*( 1) C 5 - H 14 0.84 1.19 0.028 15. BD ( 1) C 6 - C 7 /139. BD*( 1) C 6 - H 13 1.47 1.19 0.037 15. BD ( 1) C 6 - C 7 /140. BD*( 1) C 7 - C 8 1.66 1.16 0.039 15. BD ( 1) C 6 - C 7 /141. BD*( 1) C 7 - H 12 1.31 1.20 0.035 15. BD ( 1) C 6 - C 7 /144. BD*( 1) C 8 - H 11 0.59 1.16 0.023 16. BD ( 2) C 6 - C 7 / 73. RY*( 3) C 5 0.95 1.28 0.032 16. BD ( 2) C 6 - C 7 /132. BD*( 1) C 4 - C 5 0.88 0.93 0.026 16. BD ( 2) C 6 - C 7 /133. BD*( 2) C 4 - C 5 11.29 0.32 0.054 16. BD ( 2) C 6 - C 7 /136. BD*( 1) C 5 - H 14 0.77 0.73 0.022 16. BD ( 2) C 6 - C 7 /142. BD*( 1) C 8 - H 9 2.91 0.70 0.041 16. BD ( 2) C 6 - C 7 /144. BD*( 1) C 8 - H 11 2.28 0.70 0.036 17. BD ( 1) C 6 - H 13 / 71. RY*( 1) C 5 0.94 1.61 0.035 17. BD ( 1) C 6 - H 13 / 91. RY*( 1) C 7 0.82 1.67 0.033 17. BD ( 1) C 6 - H 13 / 92. RY*( 2) C 7 0.74 1.25 0.027 17. BD ( 1) C 6 - H 13 /132. BD*( 1) C 4 - C 5 3.41 1.16 0.056 17. BD ( 1) C 6 - H 13 /133. BD*( 2) C 4 - C 5 0.80 0.56 0.019 17. BD ( 1) C 6 - H 13 /137. BD*( 1) C 6 - C 7 1.26 1.17 0.034 17. BD ( 1) C 6 - H 13 /141. BD*( 1) C 7 - H 12 4.78 0.98 0.061 18. BD ( 1) C 7 - C 8 / 81. RY*( 1) C 6 2.13 1.77 0.055 18. BD ( 1) C 7 - C 8 /135. BD*( 1) C 5 - C 6 3.90 1.12 0.059 18. BD ( 1) C 7 - C 8 /137. BD*( 1) C 6 - C 7 2.43 1.29 0.050 18. BD ( 1) C 7 - C 8 /142. BD*( 1) C 8 - H 9 0.58 1.06 0.022 18. BD ( 1) C 7 - C 8 /144. BD*( 1) C 8 - H 11 0.59 1.06 0.022 19. BD ( 1) C 7 - H 12 / 81. RY*( 1) C 6 0.71 1.65 0.031 19. BD ( 1) C 7 - H 12 / 82. RY*( 2) C 6 1.11 1.28 0.034 19. BD ( 1) C 7 - H 12 /101. RY*( 1) C 8 0.74 1.28 0.028 19. BD ( 1) C 7 - H 12 /137. BD*( 1) C 6 - C 7 1.22 1.17 0.034 19. BD ( 1) C 7 - H 12 /139. BD*( 1) C 6 - H 13 4.71 0.97 0.060 19. BD ( 1) C 7 - H 12 /143. BD*( 1) C 8 - H 10 2.17 0.96 0.041 20. BD ( 1) C 8 - H 9 / 93. RY*( 3) C 7 0.83 1.36 0.030 20. BD ( 1) C 8 - H 9 /137. BD*( 1) C 6 - C 7 1.24 1.16 0.034 20. BD ( 1) C 8 - H 9 /138. BD*( 2) C 6 - C 7 4.23 0.57 0.044 21. BD ( 1) C 8 - H 10 / 92. RY*( 2) C 7 0.78 1.25 0.028 21. BD ( 1) C 8 - H 10 /141. BD*( 1) C 7 - H 12 3.27 0.98 0.051 22. BD ( 1) C 8 - H 11 / 93. RY*( 3) C 7 0.71 1.36 0.028 22. BD ( 1) C 8 - H 11 /137. BD*( 1) C 6 - C 7 2.01 1.16 0.043 22. BD ( 1) C 8 - H 11 /138. BD*( 2) C 6 - C 7 2.73 0.57 0.036 23. CR ( 1) C 1 /127. BD*( 1) C 2 - C 3 0.64 10.72 0.074 24. CR ( 1) C 2 / 33. RY*( 3) C 1 1.23 10.81 0.103 24. CR ( 1) C 2 / 52. RY*( 2) C 3 2.22 10.82 0.138 24. CR ( 1) C 2 / 53. RY*( 3) C 3 0.50 11.19 0.067 24. CR ( 1) C 2 /127. BD*( 1) C 2 - C 3 0.93 10.71 0.089 24. CR ( 1) C 2 /130. BD*( 1) C 3 - C 4 1.23 10.55 0.102 24. CR ( 1) C 2 /131. BD*( 1) C 3 - H 16 0.73 10.51 0.078 25. CR ( 1) C 3 / 42. RY*( 2) C 2 2.61 10.79 0.150 25. CR ( 1) C 3 / 62. RY*( 2) C 4 0.98 10.83 0.092 25. CR ( 1) C 3 /123. BD*( 1) C 1 - C 2 0.98 10.48 0.090 25. CR ( 1) C 3 /127. BD*( 1) C 2 - C 3 0.86 10.71 0.086 25. CR ( 1) C 3 /129. BD*( 1) C 2 - H 17 0.76 10.52 0.080 25. CR ( 1) C 3 /132. BD*( 1) C 4 - C 5 0.99 10.70 0.092 26. CR ( 1) C 4 / 52. RY*( 2) C 3 0.80 10.82 0.083 26. CR ( 1) C 4 / 72. RY*( 2) C 5 1.88 10.84 0.127 26. CR ( 1) C 4 /127. BD*( 1) C 2 - C 3 0.90 10.71 0.088 26. CR ( 1) C 4 /132. BD*( 1) C 4 - C 5 0.71 10.71 0.078 26. CR ( 1) C 4 /135. BD*( 1) C 5 - C 6 1.53 10.55 0.114 27. CR ( 1) C 5 / 62. RY*( 2) C 4 1.88 10.84 0.127 27. CR ( 1) C 5 / 82. RY*( 2) C 6 0.80 10.82 0.083 27. CR ( 1) C 5 /130. BD*( 1) C 3 - C 4 1.53 10.55 0.114 27. CR ( 1) C 5 /132. BD*( 1) C 4 - C 5 0.71 10.71 0.078 27. CR ( 1) C 5 /137. BD*( 1) C 6 - C 7 0.90 10.71 0.088 28. CR ( 1) C 6 / 72. RY*( 2) C 5 0.98 10.83 0.092 28. CR ( 1) C 6 / 92. RY*( 2) C 7 2.61 10.79 0.150 28. CR ( 1) C 6 /132. BD*( 1) C 4 - C 5 0.99 10.70 0.092 28. CR ( 1) C 6 /137. BD*( 1) C 6 - C 7 0.86 10.71 0.086 28. CR ( 1) C 6 /140. BD*( 1) C 7 - C 8 0.98 10.48 0.090 28. CR ( 1) C 6 /141. BD*( 1) C 7 - H 12 0.76 10.52 0.080 29. CR ( 1) C 7 / 82. RY*( 2) C 6 2.22 10.82 0.138 29. CR ( 1) C 7 / 83. RY*( 3) C 6 0.50 11.19 0.067 29. CR ( 1) C 7 /103. RY*( 3) C 8 1.23 10.81 0.103 29. CR ( 1) C 7 /135. BD*( 1) C 5 - C 6 1.23 10.55 0.102 29. CR ( 1) C 7 /137. BD*( 1) C 6 - C 7 0.93 10.71 0.089 29. CR ( 1) C 7 /139. BD*( 1) C 6 - H 13 0.73 10.51 0.078 30. CR ( 1) C 8 /137. BD*( 1) C 6 - C 7 0.64 10.72 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H12) 1. BD ( 1) C 1 - C 2 1.98755 -0.61375 130(v),127(g),51(v),126(g) 124(g) 2. BD ( 1) C 1 - H 18 1.97871 -0.49077 128(v),127(v),43(v) 3. BD ( 1) C 1 - H 19 1.99086 -0.49372 129(v),42(v) 4. BD ( 1) C 1 - H 20 1.97928 -0.49065 128(v),127(v),43(v) 5. BD ( 1) C 2 - C 3 1.98511 -0.71429 130(g),123(g),131(g),129(g) 31(v),62(v),61(v),134(v) 126(v) 6. BD ( 2) C 2 - C 3 1.91785 -0.25681 133(v),124(v),126(v),63(v) 132(v),134(v) 7. BD ( 1) C 2 - H 17 1.97807 -0.50048 131(v),125(v),127(g),52(v) 31(v),51(v) 8. BD ( 1) C 3 - C 4 1.98018 -0.63840 123(v),127(g),132(g),41(v) 72(v),136(v),71(v) 9. BD ( 1) C 3 - H 16 1.97644 -0.49564 129(v),132(v),127(g),61(v) 133(v),41(v),42(v) 10. BD ( 1) C 4 - C 5 1.98303 -0.71524 130(g),135(g),52(v),82(v) 134(g),136(g),131(v),139(v) 11. BD ( 2) C 4 - C 5 1.89943 -0.24867 128(v),138(v),131(v),139(v) 53(v),83(v) 12. BD ( 1) C 4 - H 15 1.97304 -0.49090 135(v),127(v),71(v),132(g) 128(v),51(v) 13. BD ( 1) C 5 - C 6 1.98018 -0.63840 140(v),137(g),132(g),91(v) 62(v),134(v),61(v) 14. BD ( 1) C 5 - H 14 1.97304 -0.49090 130(v),137(v),61(v),132(g) 138(v),81(v) 15. BD ( 1) C 6 - C 7 1.98511 -0.71429 135(g),140(g),139(g),141(g) 101(v),72(v),71(v),136(v) 144(v) 16. BD ( 2) C 6 - C 7 1.91785 -0.25681 133(v),142(v),144(v),73(v) 132(v),136(v) 17. BD ( 1) C 6 - H 13 1.97644 -0.49564 141(v),132(v),137(g),71(v) 133(v),91(v),92(v) 18. BD ( 1) C 7 - C 8 1.98755 -0.61375 135(v),137(g),81(v),144(g) 142(g) 19. BD ( 1) C 7 - H 12 1.97807 -0.50048 139(v),143(v),137(g),82(v) 101(v),81(v) 20. BD ( 1) C 8 - H 9 1.97871 -0.49077 138(v),137(v),93(v) 21. BD ( 1) C 8 - H 10 1.99086 -0.49372 141(v),92(v) 22. BD ( 1) C 8 - H 11 1.97928 -0.49065 138(v),137(v),93(v) 23. CR ( 1) C 1 1.99942 -10.05063 127(v) 24. CR ( 1) C 2 1.99906 -10.03993 52(v),130(v),33(v),127(g) 131(v),53(v) 25. CR ( 1) C 3 1.99903 -10.03461 42(v),132(v),62(v),123(v) 127(g),129(v) 26. CR ( 1) C 4 1.99907 -10.04005 72(v),135(v),127(v),52(v) 132(g),136(v) 27. CR ( 1) C 5 1.99907 -10.04005 62(v),130(v),137(v),82(v) 132(g),134(v) 28. CR ( 1) C 6 1.99903 -10.03461 92(v),132(v),72(v),140(v) 137(g),141(v) 29. CR ( 1) C 7 1.99906 -10.03993 82(v),135(v),103(v),137(g) 139(v),83(v) 30. CR ( 1) C 8 1.99942 -10.05063 137(v) 31. RY*( 1) C 1 0.00265 0.78360 32. RY*( 2) C 1 0.00058 1.70980 33. RY*( 3) C 1 0.00044 0.76842 34. RY*( 4) C 1 0.00002 2.42043 35. RY*( 5) C 1 0.00003 0.95673 36. RY*( 6) C 1 0.00000 3.69728 37. RY*( 7) C 1 0.00001 1.90832 38. RY*( 8) C 1 0.00001 2.17520 39. RY*( 9) C 1 0.00000 1.93949 40. RY*( 10) C 1 0.00001 1.23555 41. RY*( 1) C 2 0.00399 1.17388 42. RY*( 2) C 2 0.00239 0.75648 43. RY*( 3) C 2 0.00178 0.86634 44. RY*( 4) C 2 0.00029 1.44440 45. RY*( 5) C 2 0.00014 1.93387 46. RY*( 6) C 2 0.00008 1.85038 47. RY*( 7) C 2 0.00005 2.73010 48. RY*( 8) C 2 0.00001 2.54184 49. RY*( 9) C 2 0.00000 1.84891 50. RY*( 10) C 2 0.00001 3.14077 51. RY*( 1) C 3 0.00542 1.15186 52. RY*( 2) C 3 0.00296 0.78150 53. RY*( 3) C 3 0.00097 1.15501 54. RY*( 4) C 3 0.00031 1.42320 55. RY*( 5) C 3 0.00021 1.63879 56. RY*( 6) C 3 0.00008 2.11708 57. RY*( 7) C 3 0.00004 3.21636 58. RY*( 8) C 3 0.00001 2.25583 59. RY*( 9) C 3 0.00000 1.86947 60. RY*( 10) C 3 0.00001 2.85211 61. RY*( 1) C 4 0.00563 1.11139 62. RY*( 2) C 4 0.00285 0.79870 63. RY*( 3) C 4 0.00121 1.02711 64. RY*( 4) C 4 0.00042 1.78806 65. RY*( 5) C 4 0.00021 1.22846 66. RY*( 6) C 4 0.00010 2.10366 67. RY*( 7) C 4 0.00005 3.21482 68. RY*( 8) C 4 0.00001 3.26062 69. RY*( 9) C 4 0.00001 1.95716 70. RY*( 10) C 4 0.00000 1.93750 71. RY*( 1) C 5 0.00563 1.11139 72. RY*( 2) C 5 0.00285 0.79870 73. RY*( 3) C 5 0.00121 1.02711 74. RY*( 4) C 5 0.00042 1.78806 75. RY*( 5) C 5 0.00021 1.22846 76. RY*( 6) C 5 0.00010 2.10366 77. RY*( 7) C 5 0.00005 3.21482 78. RY*( 8) C 5 0.00001 3.26062 79. RY*( 9) C 5 0.00001 1.95716 80. RY*( 10) C 5 0.00000 1.93750 81. RY*( 1) C 6 0.00542 1.15186 82. RY*( 2) C 6 0.00296 0.78150 83. RY*( 3) C 6 0.00097 1.15501 84. RY*( 4) C 6 0.00031 1.42320 85. RY*( 5) C 6 0.00021 1.63879 86. RY*( 6) C 6 0.00008 2.11708 87. RY*( 7) C 6 0.00004 3.21636 88. RY*( 8) C 6 0.00001 2.25583 89. RY*( 9) C 6 0.00000 1.86947 90. RY*( 10) C 6 0.00001 2.85211 91. RY*( 1) C 7 0.00399 1.17388 92. RY*( 2) C 7 0.00239 0.75648 93. RY*( 3) C 7 0.00178 0.86634 94. RY*( 4) C 7 0.00029 1.44440 95. RY*( 5) C 7 0.00014 1.93387 96. RY*( 6) C 7 0.00008 1.85038 97. RY*( 7) C 7 0.00005 2.73010 98. RY*( 8) C 7 0.00001 2.54184 99. RY*( 9) C 7 0.00000 1.84891 100. RY*( 10) C 7 0.00001 3.14077 101. RY*( 1) C 8 0.00265 0.78360 102. RY*( 2) C 8 0.00058 1.70980 103. RY*( 3) C 8 0.00044 0.76842 104. RY*( 4) C 8 0.00002 2.42043 105. RY*( 5) C 8 0.00003 0.95673 106. RY*( 6) C 8 0.00000 3.69728 107. RY*( 7) C 8 0.00001 1.90832 108. RY*( 8) C 8 0.00001 2.17520 109. RY*( 9) C 8 0.00000 1.93949 110. RY*( 10) C 8 0.00001 1.23555 111. RY*( 1) H 9 0.00120 0.64906 112. RY*( 1) H 10 0.00107 0.65974 113. RY*( 1) H 11 0.00114 0.64866 114. RY*( 1) H 12 0.00130 0.66450 115. RY*( 1) H 13 0.00141 0.61898 116. RY*( 1) H 14 0.00126 0.61346 117. RY*( 1) H 15 0.00126 0.61346 118. RY*( 1) H 16 0.00141 0.61898 119. RY*( 1) H 17 0.00130 0.66450 120. RY*( 1) H 18 0.00120 0.64906 121. RY*( 1) H 19 0.00107 0.65974 122. RY*( 1) H 20 0.00114 0.64866 123. BD*( 1) C 1 - C 2 0.00918 0.44347 124. BD*( 1) C 1 - H 18 0.01064 0.44623 125. BD*( 1) C 1 - H 19 0.00723 0.45472 126. BD*( 1) C 1 - H 20 0.01042 0.44777 127. BD*( 1) C 2 - C 3 0.01539 0.67335 128. BD*( 2) C 2 - C 3 0.08449 0.07469 129. BD*( 1) C 2 - H 17 0.01723 0.48733 130. BD*( 1) C 3 - C 4 0.02116 0.50684 131. BD*( 1) C 3 - H 16 0.01732 0.47128 132. BD*( 1) C 4 - C 5 0.01708 0.66934 133. BD*( 2) C 4 - C 5 0.12080 0.06591 128(v),138(v) 134. BD*( 1) C 4 - H 15 0.01273 0.47636 135. BD*( 1) C 5 - C 6 0.02116 0.50684 136. BD*( 1) C 5 - H 14 0.01273 0.47636 137. BD*( 1) C 6 - C 7 0.01539 0.67335 138. BD*( 2) C 6 - C 7 0.08449 0.07469 139. BD*( 1) C 6 - H 13 0.01732 0.47128 140. BD*( 1) C 7 - C 8 0.00918 0.44347 141. BD*( 1) C 7 - H 12 0.01723 0.48733 142. BD*( 1) C 8 - H 9 0.01064 0.44623 143. BD*( 1) C 8 - H 10 0.00723 0.45472 144. BD*( 1) C 8 - H 11 0.01042 0.44777 ------------------------------- Total Lewis 59.36980 ( 98.9497%) Valence non-Lewis 0.54944 ( 0.9157%) Rydberg non-Lewis 0.08076 ( 0.1346%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-47\SP\RB3LYP\6-31G(d)\C8H12\AVANAARTSEN\12-Apr-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \C8H12\\0,1\C\C,1,1.499744145\C,2,1.342405824,1,124.5517653\C,3,1.4684 8354,2,127.9769424,1,-176.4231803,0\C,4,1.352376161,3,132.0077708,2,-3 2.62863263,0\C,5,1.46848354,4,132.0077708,3,-6.71093552,0\C,6,1.342405 824,5,127.9769424,4,-32.62863263,0\C,7,1.499744145,6,124.5517653,5,-17 6.4231803,0\H,8,1.099364447,7,111.30627,6,-120.8945834,0\H,8,1.0954887 35,7,111.666896,6,-0.1064166,0\H,8,1.098964516,7,111.2863015,6,120.723 2944,0\H,7,1.089029852,8,116.4062534,9,59.43356189,0\H,6,1.092512475,5 ,114.3508079,4,152.8119952,0\H,5,1.091140716,4,115.0241052,3,174.26683 07,0\H,4,1.091140716,5,115.0241052,6,174.2668307,0\H,3,1.092512475,4,1 14.3508079,5,152.8119952,0\H,2,1.089029852,1,116.4062534,3,-179.671854 7,0\H,1,1.099364447,2,111.30627,3,-120.8945834,0\H,1,1.095488735,2,111 .666896,3,-0.1064166,0\H,1,1.098964516,2,111.2863015,3,120.7232944,0\\ Version=ES64L-G16RevB.01\State=1-A\HF=-312.0200785\RMSD=2.463e-09\Dipo le=-0.1509009,0.1087928,-0.1760075\Quadrupole=0.4073897,-1.5423876,1.1 349979,-1.451836,-0.4125814,-0.309981\PG=C02 [X(C8H12)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 0 minutes 52.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 52.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:58:16 2019.