Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/102928/Gau-382.inp" -scrdir="/scratch/webmo-13362/102928/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 383. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 4-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------- C12H10 biphenyl --------------- 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 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 C 10 B10 9 A9 4 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 H 14 B14 13 A13 12 D12 0 H 13 B15 12 A14 11 D13 0 H 12 B16 11 A15 10 D14 0 H 11 B17 10 A16 9 D15 0 H 10 B18 9 A17 14 D16 0 H 3 B19 2 A18 1 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.39606 B2 1.39412 B3 1.40524 B4 1.40524 B5 1.39412 B6 1.08696 B7 1.08652 B8 1.4858 B9 1.40524 B10 1.39412 B11 1.39606 B12 1.39606 B13 1.39412 B14 1.08652 B15 1.08696 B16 1.08667 B17 1.08696 B18 1.08652 B19 1.08652 B20 1.08696 B21 1.08667 A1 120.25858 A2 120.97803 A3 118.08669 A4 120.97803 A5 119.63942 A6 119.38108 A7 120.95665 A8 120.95665 A9 120.97803 A10 120.25858 A11 119.44005 A12 120.25858 A13 119.62154 A14 120.09971 A15 120.27997 A16 119.63942 A17 119.38108 A18 119.62154 A19 120.09971 A20 120.27997 D1 -0.05429 D2 0.02706 D3 0.02706 D4 -179.50415 D5 -178.36696 D6 -179.97294 D7 38.40825 D8 -179.97294 D9 -0.05429 D10 0.02685 D11 0.02685 D12 178.33591 D13 179.47417 D14 -179.97315 D15 -179.50415 D16 -178.36696 D17 178.33591 D18 179.47417 D19 -179.97315 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 1.396057 3 6 0 1.204185 0.000000 2.098559 4 6 0 2.436041 -0.001142 1.422366 5 6 0 2.419445 -0.001698 0.017221 6 6 0 1.215785 -0.000570 -0.686180 7 1 0 1.228314 -0.009206 -1.773035 8 1 0 3.359449 -0.029562 -0.526973 9 6 0 3.719139 -0.001743 2.171546 10 6 0 3.866697 -0.750036 3.351797 11 6 0 5.070237 -0.750480 4.055403 12 6 0 6.155180 -0.002884 3.593912 13 6 0 6.024339 0.745281 2.422543 14 6 0 4.820034 0.745965 1.720247 15 1 0 4.720912 1.353251 0.824752 16 1 0 6.859443 1.337991 2.058151 17 1 0 7.093595 -0.003324 4.141837 18 1 0 5.162949 -1.343625 4.961532 19 1 0 3.037693 -1.356887 3.705374 20 1 0 1.192306 0.027429 3.184671 21 1 0 -0.940346 0.009071 1.941175 22 1 0 -0.938415 0.000440 -0.547926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396057 0.000000 3 C 2.419506 1.394120 0.000000 4 C 2.820890 2.436183 1.405243 0.000000 5 C 2.419506 2.784763 2.410150 1.405243 0.000000 6 C 1.396057 2.411191 2.784763 2.436183 1.394120 7 H 2.156964 3.398821 3.871680 3.416029 2.150318 8 H 3.400658 3.871023 3.396978 2.157177 1.086523 9 C 4.306694 3.799129 2.516013 1.485804 2.516013 10 C 5.171889 4.397592 3.036795 2.516013 3.711326 11 C 6.535810 5.774309 4.397592 3.799129 4.888178 12 C 7.127584 6.535810 5.171889 4.306694 5.171889 13 C 6.535810 6.156442 4.888178 3.799129 4.397592 14 C 5.171889 4.888178 3.711326 2.516013 3.036795 15 H 4.979811 4.944157 3.977592 2.722528 2.790116 16 H 7.285477 7.020011 5.811523 4.665189 5.066927 17 H 8.214251 7.606472 6.233791 5.393361 6.233791 18 H 7.285477 6.416696 5.066927 4.665189 5.811523 19 H 4.979811 4.049897 2.790116 2.722528 3.977592 20 H 3.400658 2.149764 1.086523 2.157177 3.396978 21 H 2.156964 1.086962 2.150318 3.416029 3.871680 22 H 1.086667 2.158632 3.405087 3.907557 3.405087 6 7 8 9 10 6 C 0.000000 7 H 1.086962 0.000000 8 H 2.149764 2.468769 0.000000 9 C 3.799129 4.665189 2.722528 0.000000 10 C 4.888178 5.811523 3.977592 1.405243 0.000000 11 C 6.156442 7.020011 4.944157 2.436183 1.394120 12 C 6.535810 7.285477 4.979811 2.820890 2.419506 13 C 5.774309 6.416696 4.049897 2.436183 2.784763 14 C 4.397592 5.066927 2.790116 1.405243 2.410150 15 H 4.049897 4.561034 2.364934 2.157177 3.396978 16 H 6.416696 6.942805 4.561034 3.416029 3.871680 17 H 7.606472 8.329902 5.978489 3.907557 3.405087 18 H 7.020011 7.913054 5.924784 3.416029 2.150318 19 H 4.944157 5.924784 4.447256 2.157177 1.086523 20 H 3.871023 4.957972 4.298379 2.722528 2.790116 21 H 3.398821 4.301021 4.957972 4.665189 5.066927 22 H 2.158632 2.489117 4.298020 5.393361 6.233791 11 12 13 14 15 11 C 0.000000 12 C 1.396057 0.000000 13 C 2.411191 1.396057 0.000000 14 C 2.784763 2.419506 1.394120 0.000000 15 H 3.871023 3.400658 2.149764 1.086523 0.000000 16 H 3.398821 2.156964 1.086962 2.150318 2.468769 17 H 2.158632 1.086667 2.158632 3.405087 4.298020 18 H 1.086962 2.156964 3.398821 3.871680 4.957972 19 H 2.149764 3.400658 3.871023 3.396978 4.298379 20 H 4.049897 4.979811 4.944157 3.977592 4.447256 21 H 6.416696 7.285477 7.020011 5.811523 5.924784 22 H 7.606472 8.214251 7.606472 6.233791 5.978489 16 17 18 19 20 16 H 0.000000 17 H 2.489117 0.000000 18 H 4.301021 2.489117 0.000000 19 H 4.957972 4.298020 2.468769 0.000000 20 H 5.924784 5.978489 4.561034 2.364934 0.000000 21 H 7.913054 8.329902 6.942805 4.561034 2.468769 22 H 8.329902 9.300918 8.329902 5.978489 4.298020 21 22 21 H 0.000000 22 H 2.489117 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 3.563792 2 6 0 -0.396029 1.138693 2.859864 3 6 0 -0.396391 1.138016 1.465744 4 6 0 0.000000 0.000000 0.742902 5 6 0 0.396391 -1.138016 1.465744 6 6 0 0.396029 -1.138693 2.859864 7 1 0 0.714572 -2.028320 3.397061 8 1 0 0.732367 -2.020558 0.928368 9 6 0 0.000000 0.000000 -0.742902 10 6 0 0.396391 1.138016 -1.465744 11 6 0 0.396029 1.138693 -2.859864 12 6 0 0.000000 0.000000 -3.563792 13 6 0 -0.396029 -1.138693 -2.859864 14 6 0 -0.396391 -1.138016 -1.465744 15 1 0 -0.732367 -2.020558 -0.928368 16 1 0 -0.714572 -2.028320 -3.397061 17 1 0 0.000000 0.000000 -4.650459 18 1 0 0.714572 2.028320 -3.397061 19 1 0 0.732367 2.020558 -0.928368 20 1 0 -0.732367 2.020558 0.928368 21 1 0 -0.714572 2.028320 3.397061 22 1 0 0.000000 0.000000 4.650459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8595106 0.5453852 0.4746233 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 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 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 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 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted cartesian basis functions of B1 symmetry. There are 46 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted cartesian basis functions of B3 symmetry. There are 54 symmetry adapted basis functions of A symmetry. There are 54 symmetry adapted basis functions of B1 symmetry. There are 46 symmetry adapted basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of B3 symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.6972891455 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 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= 200 RedAO= T EigKep= 2.75D-04 NBF= 54 54 46 46 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 54 54 46 46 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1) (A) (B3) (B2) (B1) (A) (A) (B1) (B2) (B3) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B1) (B3) (B2) (A) (B2) (B3) (B3) (B1) (A) (B2) Virtual (B3) (B1) (A) (B2) (B3) (B1) (A) (B2) (B2) (A) (B3) (B1) (B2) (A) (B1) (B3) (B1) (A) (B2) (B2) (A) (B3) (B1) (B3) (B1) (B2) (B3) (A) (B2) (B1) (B3) (A) (B2) (A) (B1) (B3) (B1) (B2) (A) (B3) (B1) (A) (B3) (A) (B1) (B2) (B2) (B1) (B3) (A) (B2) (B2) (B3) (A) (B1) (B2) (B1) (A) (B3) (B2) (B3) (B1) (A) (B3) (B1) (B2) (B1) (A) (B3) (B3) (B2) (A) (B1) (B3) (B2) (A) (B1) (B3) (A) (B2) (B1) (A) (B1) (B2) (B3) (B1) (B2) (B3) (A) (B3) (B1) (A) (B2) (B1) (A) (B3) (A) (A) (B2) (B3) (B2) (B1) (A) (B1) (A) (B1) (B2) (B3) (B2) (A) (B1) (B3) (A) (B1) (B3) (B1) (A) (B2) (B3) (B2) (B1) (B3) (A) (B2) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (A) (A) (B3) (B1) (B1) (B2) (A) (B3) (B2) (B1) (B3) (A) (B1) (A) (B1) (B3) (B2) (A) (B1) (A) (B3) (B2) (B1) (A) (B1) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=252721738. 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) = -463.306078148 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B1) (B2) (B2) (A) (B3) (B3) (B1) (A) (B2) Virtual (B3) (B1) (A) (B2) (A) (B1) (B2) (B3) (A) (B3) (B1) (B2) (B2) (A) (B1) (B3) (B1) (A) (B2) (B2) (A) (B3) (B1) (B3) (B1) (B2) (B3) (B2) (B1) (B3) (B2) (A) (A) (A) (B1) (B3) (B1) (A) (A) (B1) (B2) (B3) (A) (B1) (B3) (B2) (B2) (B1) (B3) (A) (B2) (B2) (B3) (A) (B1) (B2) (B1) (A) (B3) (B2) (B3) (B1) (A) (B3) (B1) (B2) (B1) (B3) (A) (B3) (B2) (A) (B1) (B3) (B2) (A) (B1) (B3) (A) (B2) (B1) (A) (B1) (B1) (B3) (B2) (B3) (B2) (A) (A) (B3) (B2) (B1) (B1) (A) (B3) (A) (A) (B2) (B2) (B3) (B1) (B1) (A) (A) (B1) (B2) (B3) (B2) (A) (B1) (B3) (A) (B1) (B3) (B1) (A) (B2) (B3) (B2) (B3) (B1) (A) (B2) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B1) (B2) (A) (A) (B3) (B1) (A) (B1) (B2) (B3) (B1) (B2) (B3) (A) (B1) (A) (B1) (B3) (A) (B2) (B1) (A) (B3) (B2) (B1) (A) (B1) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19740 -10.19711 -10.18910 -10.18910 -10.18893 Alpha occ. eigenvalues -- -10.18893 -10.18813 -10.18813 -10.18762 -10.18762 Alpha occ. eigenvalues -- -10.18760 -10.18760 -0.86337 -0.84127 -0.77250 Alpha occ. eigenvalues -- -0.74601 -0.73853 -0.71622 -0.62017 -0.61456 Alpha occ. eigenvalues -- -0.58759 -0.57373 -0.52783 -0.49572 -0.46904 Alpha occ. eigenvalues -- -0.45725 -0.43923 -0.43044 -0.42161 -0.41673 Alpha occ. eigenvalues -- -0.41410 -0.37155 -0.36318 -0.35402 -0.34800 Alpha occ. eigenvalues -- -0.33357 -0.33214 -0.27145 -0.24873 -0.24824 Alpha occ. eigenvalues -- -0.22221 Alpha virt. eigenvalues -- -0.02477 -0.00128 0.00251 0.03193 0.09717 Alpha virt. eigenvalues -- 0.09909 0.12967 0.14282 0.15107 0.15971 Alpha virt. eigenvalues -- 0.16824 0.17462 0.18255 0.18300 0.19713 Alpha virt. eigenvalues -- 0.21681 0.25829 0.27891 0.29590 0.30900 Alpha virt. eigenvalues -- 0.31528 0.31533 0.34485 0.37273 0.38133 Alpha virt. eigenvalues -- 0.44441 0.49636 0.52876 0.53820 0.54253 Alpha virt. eigenvalues -- 0.54259 0.54425 0.55113 0.56403 0.57609 Alpha virt. eigenvalues -- 0.58266 0.59627 0.59788 0.60578 0.61101 Alpha virt. eigenvalues -- 0.61328 0.61363 0.61685 0.61967 0.63383 Alpha virt. eigenvalues -- 0.63572 0.65003 0.67160 0.67709 0.68539 Alpha virt. eigenvalues -- 0.72503 0.76896 0.78637 0.81984 0.82621 Alpha virt. eigenvalues -- 0.83468 0.84070 0.84167 0.84697 0.86143 Alpha virt. eigenvalues -- 0.86858 0.90379 0.92411 0.92494 0.94012 Alpha virt. eigenvalues -- 0.95490 0.97815 0.98053 0.98677 1.00094 Alpha virt. eigenvalues -- 1.03072 1.07949 1.09922 1.11746 1.11936 Alpha virt. eigenvalues -- 1.15479 1.16921 1.18486 1.21098 1.22277 Alpha virt. eigenvalues -- 1.25680 1.28896 1.32917 1.41340 1.42028 Alpha virt. eigenvalues -- 1.42469 1.45202 1.45996 1.47431 1.49380 Alpha virt. eigenvalues -- 1.49788 1.49875 1.50065 1.51772 1.52226 Alpha virt. eigenvalues -- 1.64387 1.72064 1.77981 1.78450 1.82488 Alpha virt. eigenvalues -- 1.83396 1.83819 1.89483 1.89776 1.91752 Alpha virt. eigenvalues -- 1.93334 1.97262 1.98768 2.02377 2.05693 Alpha virt. eigenvalues -- 2.05940 2.07509 2.12392 2.12596 2.13874 Alpha virt. eigenvalues -- 2.15768 2.15831 2.17252 2.21135 2.22767 Alpha virt. eigenvalues -- 2.29265 2.29406 2.31115 2.31367 2.31474 Alpha virt. eigenvalues -- 2.34987 2.41878 2.51069 2.57783 2.58105 Alpha virt. eigenvalues -- 2.58889 2.62379 2.64989 2.66319 2.68327 Alpha virt. eigenvalues -- 2.72705 2.73441 2.74020 2.75730 2.76574 Alpha virt. eigenvalues -- 2.78285 2.83677 2.97804 2.98286 3.19133 Alpha virt. eigenvalues -- 3.36638 3.46175 4.08911 4.09344 4.11759 Alpha virt. eigenvalues -- 4.11896 4.12151 4.15683 4.30594 4.32918 Alpha virt. eigenvalues -- 4.34107 4.41846 4.63917 4.76188 Molecular Orbital Coefficients: 1 2 3 4 5 (A)--O (B1)--O (B1)--O (A)--O (B3)--O Eigenvalues -- -10.19740 -10.19711 -10.18910 -10.18910 -10.18893 1 1 C 1S -0.00023 -0.00030 0.30050 0.30059 0.00000 2 2S -0.00012 -0.00021 0.01451 0.01452 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00008 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00024 5 2PZ 0.00002 0.00002 0.00013 0.00014 0.00000 6 3S 0.00158 0.00307 0.00120 0.00119 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00047 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00137 9 3PZ -0.00072 -0.00209 -0.00180 -0.00175 0.00000 10 4XX -0.00004 -0.00006 -0.00307 -0.00307 0.00000 11 4YY 0.00000 0.00000 -0.00314 -0.00314 0.00000 12 4ZZ -0.00001 -0.00001 -0.00301 -0.00301 0.00000 13 4XY -0.00003 -0.00002 0.00003 0.00003 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 16 2 C 1S 0.00055 0.00070 0.44048 0.44048 0.48412 17 2S -0.00002 0.00022 0.02189 0.02185 0.02420 18 2PX -0.00001 0.00000 -0.00002 -0.00001 0.00003 19 2PY -0.00001 0.00000 0.00003 0.00004 -0.00011 20 2PZ 0.00001 0.00003 -0.00008 -0.00007 0.00000 21 3S -0.00074 -0.00397 -0.00671 -0.00663 -0.00703 22 3PX -0.00018 -0.00060 -0.00033 -0.00035 -0.00034 23 3PY 0.00082 0.00162 0.00101 0.00098 0.00099 24 3PZ -0.00009 0.00139 0.00109 0.00099 0.00048 25 4XX -0.00001 0.00006 -0.00427 -0.00429 -0.00465 26 4YY 0.00000 0.00003 -0.00420 -0.00420 -0.00458 27 4ZZ 0.00007 0.00001 -0.00420 -0.00419 -0.00454 28 4XY -0.00001 0.00001 -0.00004 -0.00004 -0.00003 29 4XZ -0.00002 0.00000 0.00000 0.00000 0.00001 30 4YZ 0.00002 0.00001 0.00000 0.00000 -0.00003 31 3 C 1S 0.01835 0.01909 0.08417 0.08402 0.10952 32 2S 0.00053 0.00059 0.00389 0.00386 0.00526 33 2PX -0.00001 -0.00010 0.00000 -0.00001 0.00001 34 2PY 0.00024 0.00020 0.00003 0.00002 -0.00002 35 2PZ 0.00016 0.00001 -0.00018 -0.00016 -0.00018 36 3S 0.00380 0.00619 0.00205 0.00233 0.00143 37 3PX 0.00048 0.00091 0.00016 0.00034 0.00016 38 3PY -0.00198 -0.00236 -0.00054 -0.00089 -0.00034 39 3PZ -0.00087 0.00112 0.00127 0.00129 0.00099 40 4XX -0.00033 -0.00032 -0.00091 -0.00093 -0.00111 41 4YY -0.00038 -0.00051 -0.00090 -0.00088 -0.00114 42 4ZZ -0.00039 -0.00035 -0.00091 -0.00095 -0.00121 43 4XY 0.00003 0.00009 -0.00001 -0.00002 0.00000 44 4XZ 0.00003 0.00004 0.00001 0.00000 0.00001 45 4YZ -0.00008 -0.00011 -0.00001 -0.00002 -0.00002 46 4 C 1S 0.70148 0.70161 -0.00534 -0.00507 0.00000 47 2S 0.03503 0.03521 -0.00021 -0.00037 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 49 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 50 2PZ 0.00014 -0.00022 -0.00011 -0.00006 0.00000 51 3S -0.01100 -0.01502 -0.00172 -0.00112 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.00045 54 3PZ -0.00204 -0.00133 0.00078 -0.00075 0.00000 55 4XX -0.00666 -0.00652 0.00007 0.00000 0.00000 56 4YY -0.00653 -0.00625 0.00006 0.00001 0.00000 57 4ZZ -0.00681 -0.00605 -0.00001 0.00005 0.00000 58 4XY -0.00010 -0.00009 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 5 C 1S 0.01835 0.01909 0.08417 0.08402 -0.10952 62 2S 0.00053 0.00059 0.00389 0.00386 -0.00526 63 2PX 0.00001 0.00010 0.00000 0.00001 0.00001 64 2PY -0.00024 -0.00020 -0.00003 -0.00002 -0.00002 65 2PZ 0.00016 0.00001 -0.00018 -0.00016 0.00018 66 3S 0.00380 0.00619 0.00205 0.00233 -0.00143 67 3PX -0.00048 -0.00091 -0.00016 -0.00034 0.00016 68 3PY 0.00198 0.00236 0.00054 0.00089 -0.00034 69 3PZ -0.00087 0.00112 0.00127 0.00129 -0.00099 70 4XX -0.00033 -0.00032 -0.00091 -0.00093 0.00111 71 4YY -0.00038 -0.00051 -0.00090 -0.00088 0.00114 72 4ZZ -0.00039 -0.00035 -0.00091 -0.00095 0.00121 73 4XY 0.00003 0.00009 -0.00001 -0.00002 0.00000 74 4XZ -0.00003 -0.00004 -0.00001 0.00000 0.00001 75 4YZ 0.00008 0.00011 0.00001 0.00002 -0.00002 76 6 C 1S 0.00055 0.00070 0.44048 0.44048 -0.48412 77 2S -0.00002 0.00022 0.02189 0.02185 -0.02420 78 2PX 0.00001 0.00000 0.00002 0.00001 0.00003 79 2PY 0.00001 0.00000 -0.00003 -0.00004 -0.00011 80 2PZ 0.00001 0.00003 -0.00008 -0.00007 0.00000 81 3S -0.00074 -0.00397 -0.00671 -0.00663 0.00703 82 3PX 0.00018 0.00060 0.00033 0.00035 -0.00034 83 3PY -0.00082 -0.00162 -0.00101 -0.00098 0.00099 84 3PZ -0.00009 0.00139 0.00109 0.00099 -0.00048 85 4XX -0.00001 0.00006 -0.00427 -0.00429 0.00465 86 4YY 0.00000 0.00003 -0.00420 -0.00420 0.00458 87 4ZZ 0.00007 0.00001 -0.00420 -0.00419 0.00454 88 4XY -0.00001 0.00001 -0.00004 -0.00004 0.00003 89 4XZ 0.00002 0.00000 0.00000 0.00000 0.00001 90 4YZ -0.00002 -0.00001 0.00000 0.00000 -0.00003 91 7 H 1S -0.00005 -0.00004 -0.00022 -0.00022 0.00020 92 2S -0.00010 -0.00046 0.00054 0.00058 -0.00065 93 8 H 1S -0.00008 0.00008 -0.00003 -0.00002 0.00005 94 2S 0.00019 0.00038 0.00032 0.00050 -0.00026 95 9 C 1S 0.70148 -0.70161 0.00534 -0.00507 0.00000 96 2S 0.03503 -0.03521 0.00021 -0.00037 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 99 2PZ -0.00014 -0.00022 -0.00011 0.00006 0.00000 100 3S -0.01100 0.01502 0.00172 -0.00112 0.00000 101 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00045 103 3PZ 0.00204 -0.00133 0.00078 0.00075 0.00000 104 4XX -0.00666 0.00652 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186 2S -0.00139 0.00015 0.00009 0.00067 0.11169 187 16 H 1S 0.00002 0.00000 0.00001 0.00008 -0.00001 188 2S -0.00015 0.00000 0.00004 0.00033 -0.00087 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 190 186 2S 0.15902 187 16 H 1S -0.00082 0.21739 188 2S -0.00393 0.11282 0.15484 189 17 H 1S 0.00000 -0.00001 -0.00082 0.21731 190 2S -0.00017 -0.00080 -0.00388 0.11311 0.15601 191 18 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00080 192 2S 0.00002 0.00000 -0.00018 -0.00082 -0.00388 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S -0.00017 0.00000 0.00002 0.00000 -0.00017 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 191 192 193 194 195 191 18 H 1S 0.21739 192 2S 0.11282 0.15484 193 19 H 1S -0.00001 -0.00087 0.21749 194 2S -0.00082 -0.00393 0.11169 0.15902 195 20 H 1S 0.00000 0.00000 -0.00001 0.00022 0.21749 196 2S 0.00000 0.00001 0.00022 0.00223 0.11169 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 198 2S 0.00000 0.00000 0.00000 0.00001 -0.00087 199 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 196 197 198 199 200 196 2S 0.15902 197 21 H 1S -0.00082 0.21739 198 2S -0.00393 0.11282 0.15484 199 22 H 1S 0.00000 -0.00001 -0.00082 0.21731 200 2S -0.00017 -0.00080 -0.00388 0.11311 0.15601 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71101 3 2PX 0.58568 4 2PY 0.74028 5 2PZ 0.75045 6 3S 0.51304 7 3PX 0.40020 8 3PY 0.20202 9 3PZ 0.22302 10 4XX -0.02155 11 4YY -0.00227 12 4ZZ 0.01476 13 4XY 0.00581 14 4XZ 0.00293 15 4YZ 0.00974 16 2 C 1S 1.99189 17 2S 0.71110 18 2PX 0.58355 19 2PY 0.73275 20 2PZ 0.75967 21 3S 0.51826 22 3PX 0.40531 23 3PY 0.23125 24 3PZ 0.19018 25 4XX -0.02123 26 4YY 0.00527 27 4ZZ 0.00247 28 4XY 0.00418 29 4XZ 0.00617 30 4YZ 0.01265 31 3 C 1S 1.99191 32 2S 0.71007 33 2PX 0.59025 34 2PY 0.72587 35 2PZ 0.76142 36 3S 0.52300 37 3PX 0.40605 38 3PY 0.26084 39 3PZ 0.19459 40 4XX -0.02100 41 4YY 0.00460 42 4ZZ 0.00288 43 4XY 0.00416 44 4XZ 0.00614 45 4YZ 0.01286 46 4 C 1S 1.99192 47 2S 0.71371 48 2PX 0.59217 49 2PY 0.74673 50 2PZ 0.74096 51 3S 0.46416 52 3PX 0.36085 53 3PY 0.12466 54 3PZ 0.16949 55 4XX -0.02084 56 4YY -0.00115 57 4ZZ 0.00463 58 4XY 0.00572 59 4XZ 0.00664 60 4YZ 0.01243 61 5 C 1S 1.99191 62 2S 0.71007 63 2PX 0.59025 64 2PY 0.72587 65 2PZ 0.76142 66 3S 0.52300 67 3PX 0.40605 68 3PY 0.26084 69 3PZ 0.19459 70 4XX -0.02100 71 4YY 0.00460 72 4ZZ 0.00288 73 4XY 0.00416 74 4XZ 0.00614 75 4YZ 0.01286 76 6 C 1S 1.99189 77 2S 0.71110 78 2PX 0.58355 79 2PY 0.73275 80 2PZ 0.75967 81 3S 0.51826 82 3PX 0.40531 83 3PY 0.23125 84 3PZ 0.19018 85 4XX -0.02123 86 4YY 0.00527 87 4ZZ 0.00247 88 4XY 0.00418 89 4XZ 0.00617 90 4YZ 0.01265 91 7 H 1S 0.53350 92 2S 0.33651 93 8 H 1S 0.53335 94 2S 0.33458 95 9 C 1S 1.99192 96 2S 0.71371 97 2PX 0.59217 98 2PY 0.74673 99 2PZ 0.74096 100 3S 0.46416 101 3PX 0.36085 102 3PY 0.12466 103 3PZ 0.16949 104 4XX -0.02084 105 4YY -0.00115 106 4ZZ 0.00463 107 4XY 0.00572 108 4XZ 0.00664 109 4YZ 0.01243 110 10 C 1S 1.99191 111 2S 0.71007 112 2PX 0.59025 113 2PY 0.72587 114 2PZ 0.76142 115 3S 0.52300 116 3PX 0.40605 117 3PY 0.26084 118 3PZ 0.19459 119 4XX -0.02100 120 4YY 0.00460 121 4ZZ 0.00288 122 4XY 0.00416 123 4XZ 0.00614 124 4YZ 0.01286 125 11 C 1S 1.99189 126 2S 0.71110 127 2PX 0.58355 128 2PY 0.73275 129 2PZ 0.75967 130 3S 0.51826 131 3PX 0.40531 132 3PY 0.23125 133 3PZ 0.19018 134 4XX -0.02123 135 4YY 0.00527 136 4ZZ 0.00247 137 4XY 0.00418 138 4XZ 0.00617 139 4YZ 0.01265 140 12 C 1S 1.99188 141 2S 0.71101 142 2PX 0.58568 143 2PY 0.74028 144 2PZ 0.75045 145 3S 0.51304 146 3PX 0.40020 147 3PY 0.20202 148 3PZ 0.22302 149 4XX -0.02155 150 4YY -0.00227 151 4ZZ 0.01476 152 4XY 0.00581 153 4XZ 0.00293 154 4YZ 0.00974 155 13 C 1S 1.99189 156 2S 0.71110 157 2PX 0.58355 158 2PY 0.73275 159 2PZ 0.75967 160 3S 0.51826 161 3PX 0.40531 162 3PY 0.23125 163 3PZ 0.19018 164 4XX -0.02123 165 4YY 0.00527 166 4ZZ 0.00247 167 4XY 0.00418 168 4XZ 0.00617 169 4YZ 0.01265 170 14 C 1S 1.99191 171 2S 0.71007 172 2PX 0.59025 173 2PY 0.72587 174 2PZ 0.76142 175 3S 0.52300 176 3PX 0.40605 177 3PY 0.26084 178 3PZ 0.19459 179 4XX -0.02100 180 4YY 0.00460 181 4ZZ 0.00288 182 4XY 0.00416 183 4XZ 0.00614 184 4YZ 0.01286 185 15 H 1S 0.53335 186 2S 0.33458 187 16 H 1S 0.53350 188 2S 0.33651 189 17 H 1S 0.53340 190 2S 0.33742 191 18 H 1S 0.53350 192 2S 0.33651 193 19 H 1S 0.53335 194 2S 0.33458 195 20 H 1S 0.53335 196 2S 0.33458 197 21 H 1S 0.53350 198 2S 0.33651 199 22 H 1S 0.53340 200 2S 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.853808 0.549085 -0.037231 -0.033272 -0.037231 0.549085 2 C 0.549085 4.874882 0.514041 -0.014457 -0.043847 -0.026524 3 C -0.037231 0.514041 5.002041 0.522963 -0.059155 -0.043847 4 C -0.033272 -0.014457 0.522963 4.767181 0.522963 -0.014457 5 C -0.037231 -0.043847 -0.059155 0.522963 5.002041 0.514041 6 C 0.549085 -0.026524 -0.043847 -0.014457 0.514041 4.874882 7 H -0.043157 0.004589 0.000840 0.003453 -0.038952 0.356864 8 H 0.004751 0.000311 0.006348 -0.042449 0.350897 -0.044375 9 C 0.000659 0.005988 -0.047524 0.340499 -0.047524 0.005988 10 C 0.000003 0.000359 -0.012781 -0.047524 0.005533 -0.000178 11 C 0.000000 -0.000002 0.000359 0.005988 -0.000178 0.000002 12 C 0.000000 0.000000 0.000003 0.000659 0.000003 0.000000 13 C 0.000000 0.000002 -0.000178 0.005988 0.000359 -0.000002 14 C 0.000003 -0.000178 0.005533 -0.047524 -0.012781 0.000359 15 H -0.000006 -0.000010 0.000021 -0.009593 0.005477 -0.000039 16 H 0.000000 0.000000 0.000001 -0.000179 -0.000002 0.000000 17 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 18 H 0.000000 0.000000 -0.000002 -0.000179 0.000001 0.000000 19 H -0.000006 -0.000039 0.005477 -0.009593 0.000021 -0.000010 20 H 0.004751 -0.044375 0.350897 -0.042449 0.006348 0.000311 21 H -0.043157 0.356864 -0.038952 0.003453 0.000840 0.004589 22 H 0.358916 -0.043205 0.004779 0.000611 0.004779 -0.043205 7 8 9 10 11 12 1 C -0.043157 0.004751 0.000659 0.000003 0.000000 0.000000 2 C 0.004589 0.000311 0.005988 0.000359 -0.000002 0.000000 3 C 0.000840 0.006348 -0.047524 -0.012781 0.000359 0.000003 4 C 0.003453 -0.042449 0.340499 -0.047524 0.005988 0.000659 5 C -0.038952 0.350897 -0.047524 0.005533 -0.000178 0.000003 6 C 0.356864 -0.044375 0.005988 -0.000178 0.000002 0.000000 7 H 0.597868 -0.005634 -0.000179 0.000001 0.000000 0.000000 8 H -0.005634 0.599900 -0.009593 0.000021 -0.000010 -0.000006 9 C -0.000179 -0.009593 4.767181 0.522963 -0.014457 -0.033272 10 C 0.000001 0.000021 0.522963 5.002041 0.514041 -0.037231 11 C 0.000000 -0.000010 -0.014457 0.514041 4.874882 0.549085 12 C 0.000000 -0.000006 -0.033272 -0.037231 0.549085 4.853808 13 C 0.000000 -0.000039 -0.014457 -0.043847 -0.026524 0.549085 14 C -0.000002 0.005477 0.522963 -0.059155 -0.043847 -0.037231 15 H 0.000006 0.002655 -0.042449 0.006348 0.000311 0.004751 16 H 0.000000 0.000006 0.003453 0.000840 0.004589 -0.043157 17 H 0.000000 0.000000 0.000611 0.004779 -0.043205 0.358916 18 H 0.000000 0.000000 0.003453 -0.038952 0.356864 -0.043157 19 H 0.000000 0.000001 -0.042449 0.350897 -0.044375 0.004751 20 H 0.000017 -0.000174 -0.009593 0.005477 -0.000039 -0.000006 21 H -0.000190 0.000017 -0.000179 -0.000002 0.000000 0.000000 22 H -0.005522 -0.000176 0.000004 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000003 -0.000006 0.000000 0.000000 0.000000 2 C 0.000002 -0.000178 -0.000010 0.000000 0.000000 0.000000 3 C -0.000178 0.005533 0.000021 0.000001 0.000000 -0.000002 4 C 0.005988 -0.047524 -0.009593 -0.000179 0.000004 -0.000179 5 C 0.000359 -0.012781 0.005477 -0.000002 0.000000 0.000001 6 C -0.000002 0.000359 -0.000039 0.000000 0.000000 0.000000 7 H 0.000000 -0.000002 0.000006 0.000000 0.000000 0.000000 8 H -0.000039 0.005477 0.002655 0.000006 0.000000 0.000000 9 C -0.014457 0.522963 -0.042449 0.003453 0.000611 0.003453 10 C -0.043847 -0.059155 0.006348 0.000840 0.004779 -0.038952 11 C -0.026524 -0.043847 0.000311 0.004589 -0.043205 0.356864 12 C 0.549085 -0.037231 0.004751 -0.043157 0.358916 -0.043157 13 C 4.874882 0.514041 -0.044375 0.356864 -0.043205 0.004589 14 C 0.514041 5.002041 0.350897 -0.038952 0.004779 0.000840 15 H -0.044375 0.350897 0.599900 -0.005634 -0.000176 0.000017 16 H 0.356864 -0.038952 -0.005634 0.597868 -0.005522 -0.000190 17 H -0.043205 0.004779 -0.000176 -0.005522 0.599537 -0.005522 18 H 0.004589 0.000840 0.000017 -0.000190 -0.005522 0.597868 19 H 0.000311 0.006348 -0.000174 0.000017 -0.000176 -0.005634 20 H -0.000010 0.000021 0.000001 0.000000 0.000000 0.000006 21 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C -0.000006 0.004751 -0.043157 0.358916 2 C -0.000039 -0.044375 0.356864 -0.043205 3 C 0.005477 0.350897 -0.038952 0.004779 4 C -0.009593 -0.042449 0.003453 0.000611 5 C 0.000021 0.006348 0.000840 0.004779 6 C -0.000010 0.000311 0.004589 -0.043205 7 H 0.000000 0.000017 -0.000190 -0.005522 8 H 0.000001 -0.000174 0.000017 -0.000176 9 C -0.042449 -0.009593 -0.000179 0.000004 10 C 0.350897 0.005477 -0.000002 0.000000 11 C -0.044375 -0.000039 0.000000 0.000000 12 C 0.004751 -0.000006 0.000000 0.000000 13 C 0.000311 -0.000010 0.000000 0.000000 14 C 0.006348 0.000021 0.000001 0.000000 15 H -0.000174 0.000001 0.000000 0.000000 16 H 0.000017 0.000000 0.000000 0.000000 17 H -0.000176 0.000000 0.000000 0.000000 18 H -0.005634 0.000006 0.000000 0.000000 19 H 0.599900 0.002655 0.000006 0.000000 20 H 0.002655 0.599900 -0.005634 -0.000176 21 H 0.000006 -0.005634 0.597868 -0.005522 22 H 0.000000 -0.000176 -0.005522 0.599537 Mulliken charges: 1 1 C -0.127000 2 C -0.133483 3 C -0.173633 4 C 0.087912 5 C -0.173633 6 C -0.133483 7 H 0.129998 8 H 0.132073 9 C 0.087912 10 C -0.173633 11 C -0.133483 12 C -0.127000 13 C -0.133483 14 C -0.173633 15 H 0.132073 16 H 0.129998 17 H 0.129179 18 H 0.129998 19 H 0.132073 20 H 0.132073 21 H 0.129998 22 H 0.129179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002179 2 C -0.003485 3 C -0.041560 4 C 0.087912 5 C -0.041560 6 C -0.003485 9 C 0.087912 10 C -0.041560 11 C -0.003485 12 C 0.002179 13 C -0.003485 14 C -0.041560 Electronic spatial extent (au): = 2312.3099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3815 YY= -62.8036 ZZ= -61.0205 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6463 YY= 2.9316 ZZ= 4.7147 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -9.9800 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.0555 YYYY= -497.8536 ZZZZ= -2291.9914 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -109.2058 XXZZ= -479.3577 YYZZ= -473.1214 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.986972891455D+02 E-N=-2.269657002079D+03 KE= 4.587254074556D+02 Symmetry A KE= 1.487644543957D+02 Symmetry B1 KE= 1.461062886603D+02 Symmetry B2 KE= 8.169915247533D+01 Symmetry B3 KE= 8.215551192426D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.197399 15.877949 2 (B1)--O -10.197111 15.883976 3 (B1)--O -10.189102 15.873414 4 (A)--O -10.189102 15.873232 5 (B3)--O -10.188927 15.877843 6 (B2)--O -10.188927 15.877767 7 (B1)--O -10.188133 15.884548 8 (A)--O -10.188133 15.884503 9 (B3)--O -10.187621 15.881967 10 (B2)--O -10.187621 15.882120 11 (A)--O -10.187599 15.885083 12 (B1)--O -10.187599 15.884954 13 (A)--O -0.863371 1.477092 14 (B1)--O -0.841273 1.496244 15 (A)--O -0.772499 1.574572 16 (B2)--O -0.746006 1.572571 17 (B3)--O -0.738535 1.617350 18 (B1)--O -0.716215 1.659338 19 (A)--O -0.620166 1.524964 20 (B2)--O -0.614558 1.398026 21 (B3)--O -0.587588 1.507162 22 (B1)--O -0.573728 1.447107 23 (A)--O -0.527835 0.964582 24 (B1)--O -0.495722 1.104309 25 (A)--O -0.469039 1.353136 26 (B2)--O -0.457247 1.397073 27 (B1)--O -0.439232 1.305343 28 (B3)--O -0.430445 1.449516 29 (B2)--O -0.421610 1.208245 30 (A)--O -0.416733 1.307473 31 (B3)--O -0.414100 1.222315 32 (B3)--O -0.371548 0.988762 33 (B1)--O -0.363177 1.394819 34 (B2)--O -0.354021 1.034207 35 (B2)--O -0.348004 1.281773 36 (A)--O -0.333571 1.536051 37 (B3)--O -0.332140 1.417613 38 (B3)--O -0.271448 1.115227 39 (B1)--O -0.248733 1.119091 40 (A)--O -0.248244 1.123591 41 (B2)--O -0.222205 1.197793 42 (B3)--V -0.024766 1.364217 43 (B1)--V -0.001280 1.324013 44 (A)--V 0.002507 1.357682 45 (B2)--V 0.031927 1.465059 46 (A)--V 0.097172 0.955423 47 (B1)--V 0.099093 0.968922 48 (B2)--V 0.129670 0.981445 49 (B3)--V 0.142817 1.359935 50 (A)--V 0.151072 1.046325 51 (B3)--V 0.159712 1.246678 52 (B1)--V 0.168238 1.110216 53 (B2)--V 0.174622 1.342252 54 (B2)--V 0.182554 1.594109 55 (A)--V 0.182995 1.174823 56 (B1)--V 0.197128 1.158913 57 (B3)--V 0.216813 1.277261 58 (B1)--V 0.258291 2.026655 59 (A)--V 0.278914 1.507478 60 (B2)--V 0.295897 1.520972 61 (B2)--V 0.308999 1.768834 62 (A)--V 0.315276 1.565047 63 (B3)--V 0.315327 1.535375 64 (B1)--V 0.344855 1.720594 65 (B3)--V 0.372731 1.641530 66 (B1)--V 0.381330 2.064476 67 (B2)--V 0.444414 1.460798 68 (B3)--V 0.496356 1.866328 69 (B2)--V 0.528759 1.936912 70 (B1)--V 0.538204 2.355794 71 (B3)--V 0.542529 2.092283 72 (B2)--V 0.542588 2.000934 73 (A)--V 0.544246 2.213355 74 (A)--V 0.551129 2.448344 75 (A)--V 0.564027 1.873323 76 (B1)--V 0.576087 1.861137 77 (B3)--V 0.582655 2.259580 78 (B1)--V 0.596265 2.316456 79 (A)--V 0.597877 2.154957 80 (A)--V 0.605784 2.001451 81 (B1)--V 0.611008 2.129672 82 (B2)--V 0.613283 2.309489 83 (B3)--V 0.613633 2.046921 84 (A)--V 0.616849 2.035048 85 (B1)--V 0.619673 2.070414 86 (B3)--V 0.633831 2.300703 87 (B2)--V 0.635718 2.140951 88 (B2)--V 0.650032 2.178495 89 (B1)--V 0.671605 2.312212 90 (B3)--V 0.677092 2.255129 91 (A)--V 0.685391 2.264926 92 (B2)--V 0.725028 2.237218 93 (B2)--V 0.768961 2.217990 94 (B3)--V 0.786371 2.324274 95 (A)--V 0.819843 2.776662 96 (B1)--V 0.826208 2.789434 97 (B2)--V 0.834678 2.758919 98 (B1)--V 0.840698 2.812891 99 (A)--V 0.841675 2.748284 100 (B3)--V 0.846968 2.688524 101 (B2)--V 0.861429 2.540731 102 (B3)--V 0.868577 2.312609 103 (B1)--V 0.903792 2.569518 104 (A)--V 0.924105 2.624924 105 (B3)--V 0.924940 2.624093 106 (B1)--V 0.940119 2.523540 107 (B2)--V 0.954901 2.620647 108 (B1)--V 0.978146 2.338270 109 (B3)--V 0.980534 2.191405 110 (A)--V 0.986770 2.512585 111 (B3)--V 1.000936 2.733060 112 (B2)--V 1.030719 2.595245 113 (A)--V 1.079487 2.089736 114 (B1)--V 1.099220 2.143234 115 (B3)--V 1.117461 2.248881 116 (B2)--V 1.119358 2.202742 117 (A)--V 1.154791 2.378835 118 (B1)--V 1.169207 2.380755 119 (B3)--V 1.184858 2.361761 120 (A)--V 1.210984 2.376858 121 (B2)--V 1.222774 2.506023 122 (B1)--V 1.256799 2.624509 123 (A)--V 1.288958 2.419055 124 (B1)--V 1.329173 2.502870 125 (B1)--V 1.413398 2.526851 126 (B3)--V 1.420282 2.520531 127 (B2)--V 1.424691 2.558193 128 (B3)--V 1.452024 2.590971 129 (B2)--V 1.459960 2.571628 130 (A)--V 1.474308 2.688192 131 (A)--V 1.493799 2.687252 132 (B3)--V 1.497878 2.671225 133 (B2)--V 1.498755 2.667670 134 (B1)--V 1.500653 2.687498 135 (B1)--V 1.517719 2.692659 136 (A)--V 1.522258 2.707066 137 (B3)--V 1.643870 2.764363 138 (A)--V 1.720636 2.962381 139 (A)--V 1.779812 3.142580 140 (B2)--V 1.784497 3.001877 141 (B2)--V 1.824884 3.152462 142 (B3)--V 1.833963 3.295382 143 (B1)--V 1.838191 3.169556 144 (B1)--V 1.894834 3.083873 145 (A)--V 1.897759 3.150724 146 (A)--V 1.917522 3.361273 147 (B1)--V 1.933340 3.397684 148 (B2)--V 1.972622 3.482342 149 (B3)--V 1.987684 3.506457 150 (B2)--V 2.023773 3.547134 151 (A)--V 2.056933 3.619167 152 (B1)--V 2.059399 3.626826 153 (B3)--V 2.075093 3.352533 154 (A)--V 2.123916 3.450852 155 (B1)--V 2.125957 3.412499 156 (B3)--V 2.138737 3.589298 157 (B1)--V 2.157682 3.451817 158 (A)--V 2.158309 3.401550 159 (B2)--V 2.172521 3.528101 160 (B3)--V 2.211351 3.652602 161 (B2)--V 2.227673 3.453314 162 (B3)--V 2.292648 3.515963 163 (B1)--V 2.294065 3.565745 164 (A)--V 2.311153 3.581900 165 (B2)--V 2.313669 3.562194 166 (B3)--V 2.314736 3.571659 167 (B1)--V 2.349869 3.598576 168 (B2)--V 2.418775 3.806280 169 (A)--V 2.510686 3.957478 170 (B3)--V 2.577833 4.039828 171 (B1)--V 2.581053 4.197864 172 (B2)--V 2.588890 3.960902 173 (A)--V 2.623792 4.195756 174 (B1)--V 2.649886 3.951663 175 (B2)--V 2.663189 4.429563 176 (A)--V 2.683272 4.163234 177 (A)--V 2.727049 4.447434 178 (B3)--V 2.734412 4.517922 179 (B1)--V 2.740195 4.357780 180 (A)--V 2.757304 4.274436 181 (B1)--V 2.765738 4.523853 182 (B2)--V 2.782851 4.595090 183 (B3)--V 2.836773 4.644033 184 (B1)--V 2.978041 4.637324 185 (B2)--V 2.982860 4.892601 186 (B3)--V 3.191332 5.055586 187 (A)--V 3.366379 5.212686 188 (B1)--V 3.461750 5.286028 189 (A)--V 4.089115 10.191691 190 (B1)--V 4.093444 10.221122 191 (B3)--V 4.117592 10.205235 192 (A)--V 4.118957 10.251625 193 (B2)--V 4.121506 10.183195 194 (B1)--V 4.156826 10.166660 195 (A)--V 4.305941 10.157085 196 (B3)--V 4.329181 10.133226 197 (B2)--V 4.341074 10.135024 198 (B1)--V 4.418461 10.103713 199 (A)--V 4.639169 10.369255 200 (B1)--V 4.761877 10.431241 Total kinetic energy from orbitals= 4.587254074556D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/102928/Gau-383.EIn" output file "/scratch/webmo-13362/102928/Gau-383.EOu" message file "/scratch/webmo-13362/102928/Gau-383.EMs" fchk file "/scratch/webmo-13362/102928/Gau-383.EFC" mat. el file "/scratch/webmo-13362/102928/Gau-383.EUF" Writing Wrt12E file "/scratch/webmo-13362/102928/Gau-383.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 20100 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C12H10 biphenyl NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.18828 2 C 1 s Val( 2s) 0.96679 -0.08874 3 C 1 s Ryd( 3s) 0.00045 1.28365 4 C 1 s Ryd( 4s) 0.00005 4.00091 5 C 1 px Val( 2p) 1.00475 -0.08553 6 C 1 px Ryd( 3p) 0.00106 0.63731 7 C 1 py Val( 2p) 1.05456 -0.00372 8 C 1 py Ryd( 3p) 0.00306 0.69120 9 C 1 pz Val( 2p) 1.19817 -0.04157 10 C 1 pz Ryd( 3p) 0.00512 1.11392 11 C 1 dxy Ryd( 3d) 0.00056 2.11099 12 C 1 dxz Ryd( 3d) 0.00039 1.86830 13 C 1 dyz Ryd( 3d) 0.00074 2.32110 14 C 1 dx2y2 Ryd( 3d) 0.00060 2.20318 15 C 1 dz2 Ryd( 3d) 0.00116 2.23752 16 C 2 s Cor( 1s) 2.00000 -10.18884 17 C 2 s Val( 2s) 0.96347 -0.08675 18 C 2 s Ryd( 3s) 0.00045 1.29440 19 C 2 s Ryd( 4s) 0.00006 3.99386 20 C 2 px Val( 2p) 1.01319 -0.08956 21 C 2 px Ryd( 3p) 0.00112 0.68056 22 C 2 py Val( 2p) 1.14618 -0.03737 23 C 2 py Ryd( 3p) 0.00433 0.97513 24 C 2 pz Val( 2p) 1.09496 -0.00353 25 C 2 pz Ryd( 3p) 0.00450 0.79659 26 C 2 dxy Ryd( 3d) 0.00057 1.99546 27 C 2 dxz Ryd( 3d) 0.00055 1.96966 28 C 2 dyz Ryd( 3d) 0.00094 2.31255 29 C 2 dx2y2 Ryd( 3d) 0.00066 2.08144 30 C 2 dz2 Ryd( 3d) 0.00074 2.39906 31 C 3 s Cor( 1s) 2.00000 -10.18767 32 C 3 s Val( 2s) 0.95369 -0.07831 33 C 3 s Ryd( 3s) 0.00051 1.19430 34 C 3 s Ryd( 4s) 0.00007 4.13072 35 C 3 px Val( 2p) 1.02028 -0.08957 36 C 3 px Ryd( 3p) 0.00104 0.70580 37 C 3 py Val( 2p) 1.13683 -0.03542 38 C 3 py Ryd( 3p) 0.00405 0.96325 39 C 3 pz Val( 2p) 1.09855 -0.00730 40 C 3 pz Ryd( 3p) 0.00335 0.87847 41 C 3 dxy Ryd( 3d) 0.00056 2.02200 42 C 3 dxz Ryd( 3d) 0.00055 1.96787 43 C 3 dyz Ryd( 3d) 0.00095 2.31410 44 C 3 dx2y2 Ryd( 3d) 0.00063 2.10218 45 C 3 dz2 Ryd( 3d) 0.00071 2.42753 46 C 4 s Cor( 1s) 2.00000 -10.19722 47 C 4 s Val( 2s) 0.87501 -0.04574 48 C 4 s Ryd( 3s) 0.00038 1.09008 49 C 4 s Ryd( 4s) 0.00007 4.25204 50 C 4 px Val( 2p) 1.00826 -0.08108 51 C 4 px Ryd( 3p) 0.00117 0.73820 52 C 4 py Val( 2p) 1.08698 -0.01604 53 C 4 py Ryd( 3p) 0.00427 1.00535 54 C 4 pz Val( 2p) 1.06847 -0.00441 55 C 4 pz Ryd( 3p) 0.00494 1.19123 56 C 4 dxy Ryd( 3d) 0.00054 2.11596 57 C 4 dxz Ryd( 3d) 0.00060 2.03036 58 C 4 dyz Ryd( 3d) 0.00073 2.47250 59 C 4 dx2y2 Ryd( 3d) 0.00056 2.19903 60 C 4 dz2 Ryd( 3d) 0.00071 2.42615 61 C 5 s Cor( 1s) 2.00000 -10.18767 62 C 5 s Val( 2s) 0.95369 -0.07831 63 C 5 s Ryd( 3s) 0.00051 1.19430 64 C 5 s Ryd( 4s) 0.00007 4.13072 65 C 5 px Val( 2p) 1.02028 -0.08957 66 C 5 px Ryd( 3p) 0.00104 0.70580 67 C 5 py Val( 2p) 1.13683 -0.03542 68 C 5 py Ryd( 3p) 0.00405 0.96325 69 C 5 pz Val( 2p) 1.09855 -0.00730 70 C 5 pz Ryd( 3p) 0.00335 0.87847 71 C 5 dxy Ryd( 3d) 0.00056 2.02200 72 C 5 dxz Ryd( 3d) 0.00055 1.96787 73 C 5 dyz Ryd( 3d) 0.00095 2.31410 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.10218 75 C 5 dz2 Ryd( 3d) 0.00071 2.42753 76 C 6 s Cor( 1s) 2.00000 -10.18884 77 C 6 s Val( 2s) 0.96347 -0.08675 78 C 6 s Ryd( 3s) 0.00045 1.29440 79 C 6 s Ryd( 4s) 0.00006 3.99386 80 C 6 px Val( 2p) 1.01319 -0.08956 81 C 6 px Ryd( 3p) 0.00112 0.68056 82 C 6 py Val( 2p) 1.14618 -0.03737 83 C 6 py Ryd( 3p) 0.00433 0.97513 84 C 6 pz Val( 2p) 1.09496 -0.00353 85 C 6 pz Ryd( 3p) 0.00450 0.79659 86 C 6 dxy Ryd( 3d) 0.00057 1.99546 87 C 6 dxz Ryd( 3d) 0.00055 1.96966 88 C 6 dyz Ryd( 3d) 0.00094 2.31255 89 C 6 dx2y2 Ryd( 3d) 0.00066 2.08144 90 C 6 dz2 Ryd( 3d) 0.00074 2.39906 91 H 7 s Val( 1s) 0.75967 0.10781 92 H 7 s Ryd( 2s) 0.00082 0.58182 93 H 8 s Val( 1s) 0.75946 0.10776 94 H 8 s Ryd( 2s) 0.00100 0.61620 95 C 9 s Cor( 1s) 2.00000 -10.19722 96 C 9 s Val( 2s) 0.87501 -0.04574 97 C 9 s Ryd( 3s) 0.00038 1.09008 98 C 9 s Ryd( 4s) 0.00007 4.25204 99 C 9 px Val( 2p) 1.00826 -0.08108 100 C 9 px Ryd( 3p) 0.00117 0.73820 101 C 9 py Val( 2p) 1.08698 -0.01604 102 C 9 py Ryd( 3p) 0.00427 1.00535 103 C 9 pz Val( 2p) 1.06847 -0.00441 104 C 9 pz Ryd( 3p) 0.00494 1.19123 105 C 9 dxy Ryd( 3d) 0.00054 2.11596 106 C 9 dxz Ryd( 3d) 0.00060 2.03036 107 C 9 dyz Ryd( 3d) 0.00073 2.47250 108 C 9 dx2y2 Ryd( 3d) 0.00056 2.19903 109 C 9 dz2 Ryd( 3d) 0.00071 2.42615 110 C 10 s Cor( 1s) 2.00000 -10.18767 111 C 10 s Val( 2s) 0.95369 -0.07831 112 C 10 s Ryd( 3s) 0.00051 1.19430 113 C 10 s Ryd( 4s) 0.00007 4.13072 114 C 10 px Val( 2p) 1.02028 -0.08957 115 C 10 px Ryd( 3p) 0.00104 0.70580 116 C 10 py Val( 2p) 1.13683 -0.03542 117 C 10 py Ryd( 3p) 0.00405 0.96325 118 C 10 pz Val( 2p) 1.09855 -0.00730 119 C 10 pz Ryd( 3p) 0.00335 0.87847 120 C 10 dxy Ryd( 3d) 0.00056 2.02200 121 C 10 dxz Ryd( 3d) 0.00055 1.96787 122 C 10 dyz Ryd( 3d) 0.00095 2.31410 123 C 10 dx2y2 Ryd( 3d) 0.00063 2.10218 124 C 10 dz2 Ryd( 3d) 0.00071 2.42753 125 C 11 s Cor( 1s) 2.00000 -10.18884 126 C 11 s Val( 2s) 0.96347 -0.08675 127 C 11 s Ryd( 3s) 0.00045 1.29440 128 C 11 s Ryd( 4s) 0.00006 3.99386 129 C 11 px Val( 2p) 1.01319 -0.08956 130 C 11 px Ryd( 3p) 0.00112 0.68056 131 C 11 py Val( 2p) 1.14618 -0.03737 132 C 11 py Ryd( 3p) 0.00433 0.97513 133 C 11 pz Val( 2p) 1.09496 -0.00353 134 C 11 pz Ryd( 3p) 0.00450 0.79659 135 C 11 dxy Ryd( 3d) 0.00057 1.99546 136 C 11 dxz Ryd( 3d) 0.00055 1.96966 137 C 11 dyz Ryd( 3d) 0.00094 2.31255 138 C 11 dx2y2 Ryd( 3d) 0.00066 2.08144 139 C 11 dz2 Ryd( 3d) 0.00074 2.39906 140 C 12 s Cor( 1s) 2.00000 -10.18828 141 C 12 s Val( 2s) 0.96679 -0.08874 142 C 12 s Ryd( 3s) 0.00045 1.28365 143 C 12 s Ryd( 4s) 0.00005 4.00091 144 C 12 px Val( 2p) 1.00475 -0.08553 145 C 12 px Ryd( 3p) 0.00106 0.63731 146 C 12 py Val( 2p) 1.05456 -0.00372 147 C 12 py Ryd( 3p) 0.00306 0.69120 148 C 12 pz Val( 2p) 1.19817 -0.04157 149 C 12 pz Ryd( 3p) 0.00512 1.11392 150 C 12 dxy Ryd( 3d) 0.00056 2.11099 151 C 12 dxz Ryd( 3d) 0.00039 1.86830 152 C 12 dyz Ryd( 3d) 0.00074 2.32110 153 C 12 dx2y2 Ryd( 3d) 0.00060 2.20318 154 C 12 dz2 Ryd( 3d) 0.00116 2.23752 155 C 13 s Cor( 1s) 2.00000 -10.18884 156 C 13 s Val( 2s) 0.96347 -0.08675 157 C 13 s Ryd( 3s) 0.00045 1.29440 158 C 13 s Ryd( 4s) 0.00006 3.99386 159 C 13 px Val( 2p) 1.01319 -0.08956 160 C 13 px Ryd( 3p) 0.00112 0.68056 161 C 13 py Val( 2p) 1.14618 -0.03737 162 C 13 py Ryd( 3p) 0.00433 0.97513 163 C 13 pz Val( 2p) 1.09496 -0.00353 164 C 13 pz Ryd( 3p) 0.00450 0.79659 165 C 13 dxy Ryd( 3d) 0.00057 1.99546 166 C 13 dxz Ryd( 3d) 0.00055 1.96966 167 C 13 dyz Ryd( 3d) 0.00094 2.31255 168 C 13 dx2y2 Ryd( 3d) 0.00066 2.08144 169 C 13 dz2 Ryd( 3d) 0.00074 2.39906 170 C 14 s Cor( 1s) 2.00000 -10.18767 171 C 14 s Val( 2s) 0.95369 -0.07831 172 C 14 s Ryd( 3s) 0.00051 1.19430 173 C 14 s Ryd( 4s) 0.00007 4.13072 174 C 14 px Val( 2p) 1.02028 -0.08957 175 C 14 px Ryd( 3p) 0.00104 0.70580 176 C 14 py Val( 2p) 1.13683 -0.03542 177 C 14 py Ryd( 3p) 0.00405 0.96325 178 C 14 pz Val( 2p) 1.09855 -0.00730 179 C 14 pz Ryd( 3p) 0.00335 0.87847 180 C 14 dxy Ryd( 3d) 0.00056 2.02200 181 C 14 dxz Ryd( 3d) 0.00055 1.96787 182 C 14 dyz Ryd( 3d) 0.00095 2.31410 183 C 14 dx2y2 Ryd( 3d) 0.00063 2.10218 184 C 14 dz2 Ryd( 3d) 0.00071 2.42753 185 H 15 s Val( 1s) 0.75946 0.10776 186 H 15 s Ryd( 2s) 0.00100 0.61620 187 H 16 s Val( 1s) 0.75967 0.10781 188 H 16 s Ryd( 2s) 0.00082 0.58182 189 H 17 s Val( 1s) 0.76025 0.10653 190 H 17 s Ryd( 2s) 0.00079 0.58398 191 H 18 s Val( 1s) 0.75967 0.10781 192 H 18 s Ryd( 2s) 0.00082 0.58182 193 H 19 s Val( 1s) 0.75946 0.10776 194 H 19 s Ryd( 2s) 0.00100 0.61620 195 H 20 s Val( 1s) 0.75946 0.10776 196 H 20 s Ryd( 2s) 0.00100 0.61620 197 H 21 s Val( 1s) 0.75967 0.10781 198 H 21 s Ryd( 2s) 0.00082 0.58182 199 H 22 s Val( 1s) 0.76025 0.10653 200 H 22 s Ryd( 2s) 0.00079 0.58398 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.23745 2.00000 4.22426 0.01319 6.23745 C 2 -0.23170 2.00000 4.21779 0.01391 6.23170 C 3 -0.22176 2.00000 4.20935 0.01241 6.22176 C 4 -0.05270 2.00000 4.03873 0.01396 6.05270 C 5 -0.22176 2.00000 4.20935 0.01241 6.22176 C 6 -0.23170 2.00000 4.21779 0.01391 6.23170 H 7 0.23950 0.00000 0.75967 0.00082 0.76050 H 8 0.23954 0.00000 0.75946 0.00100 0.76046 C 9 -0.05270 2.00000 4.03873 0.01396 6.05270 C 10 -0.22176 2.00000 4.20935 0.01241 6.22176 C 11 -0.23170 2.00000 4.21779 0.01391 6.23170 C 12 -0.23745 2.00000 4.22426 0.01319 6.23745 C 13 -0.23170 2.00000 4.21779 0.01391 6.23170 C 14 -0.22176 2.00000 4.20935 0.01241 6.22176 H 15 0.23954 0.00000 0.75946 0.00100 0.76046 H 16 0.23950 0.00000 0.75967 0.00082 0.76050 H 17 0.23896 0.00000 0.76025 0.00079 0.76104 H 18 0.23950 0.00000 0.75967 0.00082 0.76050 H 19 0.23954 0.00000 0.75946 0.00100 0.76046 H 20 0.23954 0.00000 0.75946 0.00100 0.76046 H 21 0.23950 0.00000 0.75967 0.00082 0.76050 H 22 0.23896 0.00000 0.76025 0.00079 0.76104 ==================================================================== * Total * 0.00000 23.99997 57.83159 0.16843 82.00000 Natural Population --------------------------------------------------------- Core 23.99997 ( 99.9999% of 24) Valence 57.83159 ( 99.7096% of 58) Natural Minimal Basis 81.83157 ( 99.7946% of 82) Natural Rydberg Basis 0.16843 ( 0.2054% of 82) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 2 [core]2s( 0.96)2p( 3.25)3p( 0.01) C 3 [core]2s( 0.95)2p( 3.26)3p( 0.01) C 4 [core]2s( 0.88)2p( 3.16)3p( 0.01) C 5 [core]2s( 0.95)2p( 3.26)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.25)3p( 0.01) H 7 1s( 0.76) H 8 1s( 0.76) C 9 [core]2s( 0.88)2p( 3.16)3p( 0.01) C 10 [core]2s( 0.95)2p( 3.26)3p( 0.01) C 11 [core]2s( 0.96)2p( 3.25)3p( 0.01) C 12 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 13 [core]2s( 0.96)2p( 3.25)3p( 0.01) C 14 [core]2s( 0.95)2p( 3.26)3p( 0.01) H 15 1s( 0.76) H 16 1s( 0.76) H 17 1s( 0.76) H 18 1s( 0.76) H 19 1s( 0.76) H 20 1s( 0.76) H 21 1s( 0.76) H 22 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 75.55082 6.44918 12 23 0 6 6 6 2 2 1.67 78.23424 3.76576 12 27 0 2 2 6 3 2 1.65 78.23424 3.76576 12 27 0 2 2 6 4 2 1.63 79.48264 2.51736 12 29 0 0 0 6 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 23.99997 (100.000% of 24) Valence Lewis 55.48267 ( 95.660% of 58) ================== ============================= Total Lewis 79.48264 ( 96.930% of 82) ----------------------------------------------------- Valence non-Lewis 2.40400 ( 2.932% of 82) Rydberg non-Lewis 0.11336 ( 0.138% of 82) ================== ============================= Total non-Lewis 2.51736 ( 3.070% of 82) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.98102) BD ( 1) C 1- C 2 ( 49.91%) 0.7065* C 1 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 -0.0083 0.0007 -0.2296 -0.0086 0.6680 0.0268 -0.3814 0.0198 -0.0109 0.0059 -0.0170 -0.0140 0.0010 ( 50.09%) 0.7077* C 2 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 0.5950 -0.0085 0.0008 0.2284 -0.0009 -0.6404 0.0029 0.4259 0.0401 -0.0117 0.0052 -0.0154 -0.0147 -0.0014 14. (1.65939) BD ( 2) C 1- C 2 ( 50.20%) 0.7085* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0013 -0.0005 -0.0002 0.9449 -0.0157 0.3264 -0.0012 0.0012 -0.0008 0.0076 -0.0173 -0.0058 -0.0060 -0.0001 ( 49.80%) 0.7057* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 0.0020 0.0005 0.9416 -0.0153 0.3356 -0.0007 0.0012 -0.0011 -0.0161 -0.0004 -0.0004 0.0128 0.0001 15. (1.98102) BD ( 1) C 1- C 6 ( 49.91%) 0.7065* C 1 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 -0.0083 0.0007 0.2319 0.0085 -0.6672 -0.0268 -0.3814 0.0198 -0.0109 -0.0059 0.0170 -0.0140 0.0010 ( 50.09%) 0.7077* C 6 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 0.5950 -0.0085 0.0008 -0.2279 0.0009 0.6405 -0.0029 0.4259 0.0401 -0.0117 -0.0052 0.0154 -0.0147 -0.0014 16. (1.98401) BD ( 1) C 1- H 22 ( 62.07%) 0.7878* C 1 s( 29.16%)p 2.43( 70.77%)d 0.00( 0.08%) 0.0000 0.5398 0.0136 -0.0011 -0.0003 0.0000 -0.0001 0.0000 0.8412 -0.0100 -0.0016 0.0000 0.0000 -0.0020 0.0273 ( 37.93%) 0.6159* H 22 s(100.00%) 1.0000 0.0011 17. (1.98007) BD ( 1) C 2- C 3 ( 49.77%) 0.7054* C 2 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 0.5964 -0.0072 0.0010 -0.0052 -0.0107 0.0188 0.0312 -0.8012 -0.0147 -0.0025 -0.0007 0.0017 -0.0033 0.0250 ( 50.23%) 0.7088* C 3 s( 35.82%)p 1.79( 64.12%)d 0.00( 0.06%) 0.0000 0.5984 -0.0115 0.0006 -0.0022 -0.0099 0.0184 0.0321 0.7997 0.0167 -0.0023 0.0008 -0.0017 -0.0031 0.0244 18. (1.98331) BD ( 1) C 2- H 21 ( 62.08%) 0.7879* C 2 s( 28.93%)p 2.45( 71.00%)d 0.00( 0.08%) 0.0000 0.5377 0.0128 -0.0014 -0.2456 0.0034 0.6892 -0.0122 0.4176 -0.0063 -0.0123 -0.0065 0.0182 -0.0150 -0.0020 ( 37.92%) 0.6158* H 21 s(100.00%) 1.0000 0.0013 19. (1.97386) BD ( 1) C 3- C 4 ( 48.85%) 0.6989* C 3 s( 35.29%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5940 -0.0032 0.0030 0.2462 -0.0040 -0.6334 0.0044 -0.4291 -0.0227 -0.0123 -0.0058 0.0159 -0.0146 -0.0008 ( 51.15%) 0.7152* C 4 s( 33.88%)p 1.95( 66.07%)d 0.00( 0.05%) 0.0000 0.5821 -0.0032 -0.0008 -0.2104 -0.0076 0.6748 0.0084 0.4011 -0.0035 -0.0095 -0.0044 0.0144 -0.0130 -0.0003 20. (1.63796) BD ( 2) C 3- C 4 ( 50.09%) 0.7078* C 3 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0082 -0.0055 -0.0008 -0.9345 0.0086 -0.3552 -0.0010 -0.0003 -0.0061 0.0150 -0.0004 0.0000 -0.0127 -0.0001 ( 49.91%) 0.7065* C 4 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0088 -0.0004 -0.0001 -0.9510 0.0045 -0.3084 0.0014 0.0072 -0.0009 -0.0081 -0.0128 -0.0046 0.0063 0.0001 21. (1.98243) BD ( 1) C 3- H 20 ( 62.09%) 0.7880* C 3 s( 28.80%)p 2.47( 71.12%)d 0.00( 0.08%) 0.0000 0.5365 0.0117 -0.0029 -0.2561 -0.0009 0.6862 -0.0072 -0.4178 0.0122 -0.0128 0.0067 -0.0183 -0.0146 -0.0018 ( 37.91%) 0.6157* H 20 s(100.00%) 1.0000 0.0017 22. (1.97381) BD ( 1) C 4- C 5 ( 51.15%) 0.7152* C 4 s( 33.88%)p 1.95( 66.07%)d 0.00( 0.05%) 0.0000 0.5820 -0.0032 -0.0008 0.2257 0.0076 -0.6699 -0.0085 0.4011 -0.0034 -0.0094 0.0046 -0.0143 -0.0130 -0.0003 ( 48.85%) 0.6989* C 5 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 0.5941 -0.0033 0.0030 -0.2369 0.0039 0.6369 -0.0044 -0.4291 -0.0228 -0.0122 0.0060 -0.0159 -0.0147 -0.0008 23. (1.97291) BD ( 1) C 4- C 9 ( 50.00%) 0.7071* C 4 s( 32.18%)p 2.11( 67.77%)d 0.00( 0.05%) 0.0000 0.5672 0.0055 0.0012 -0.0008 0.0000 -0.0003 0.0000 -0.8231 0.0140 -0.0024 0.0000 0.0000 -0.0024 0.0216 ( 50.00%) 0.7071* C 9 s( 32.18%)p 2.11( 67.77%)d 0.00( 0.05%) 0.0000 0.5672 0.0055 0.0012 0.0008 0.0000 -0.0003 0.0000 0.8231 -0.0140 0.0024 0.0000 0.0000 -0.0024 0.0216 24. (1.98008) BD ( 1) C 5- C 6 ( 50.23%) 0.7088* C 5 s( 35.82%)p 1.79( 64.12%)d 0.00( 0.06%) 0.0000 0.5984 -0.0115 0.0006 0.0016 0.0099 -0.0186 -0.0321 0.7996 0.0167 -0.0023 -0.0008 0.0017 -0.0031 0.0244 ( 49.77%) 0.7055* C 6 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 0.5964 -0.0072 0.0010 0.0037 0.0107 -0.0193 -0.0312 -0.8012 -0.0147 -0.0025 0.0007 -0.0017 -0.0032 0.0250 25. (1.67219) BD ( 2) C 5- C 6 ( 50.21%) 0.7086* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0038 -0.0035 -0.0004 0.9374 -0.0097 0.3474 -0.0013 0.0034 -0.0029 0.0076 0.0162 0.0059 -0.0069 -0.0002 ( 49.79%) 0.7056* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 -0.0021 -0.0004 0.9410 -0.0143 0.3375 -0.0022 -0.0040 -0.0005 0.0081 -0.0166 -0.0062 -0.0064 0.0001 26. (1.98244) BD ( 1) C 5- H 8 ( 62.09%) 0.7880* C 5 s( 28.80%)p 2.47( 71.13%)d 0.00( 0.08%) 0.0000 0.5365 0.0117 -0.0029 0.2540 0.0009 -0.6870 0.0072 -0.4178 0.0122 -0.0128 -0.0067 0.0183 -0.0145 -0.0018 ( 37.91%) 0.6157* H 8 s(100.00%) 1.0000 0.0017 27. (1.98330) BD ( 1) C 6- H 7 ( 62.08%) 0.7879* C 6 s( 28.93%)p 2.45( 70.99%)d 0.00( 0.08%) 0.0000 0.5377 0.0128 -0.0014 0.2487 -0.0035 -0.6881 0.0122 0.4176 -0.0063 -0.0123 0.0065 -0.0182 -0.0150 -0.0020 ( 37.92%) 0.6158* H 7 s(100.00%) 1.0000 0.0013 28. (1.97386) BD ( 1) C 9- C 10 ( 51.15%) 0.7152* C 9 s( 33.88%)p 1.95( 66.07%)d 0.00( 0.05%) 0.0000 0.5821 -0.0032 -0.0008 0.2104 0.0076 0.6748 0.0084 -0.4011 0.0035 0.0095 -0.0044 -0.0144 -0.0130 -0.0003 ( 48.85%) 0.6989* C 10 s( 35.29%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5940 -0.0032 0.0030 -0.2462 0.0040 -0.6334 0.0044 0.4291 0.0227 0.0123 -0.0058 -0.0159 -0.0146 -0.0008 29. (1.63796) BD ( 2) C 9- C 10 ( 49.91%) 0.7065* C 9 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0088 -0.0004 -0.0001 0.9510 -0.0045 -0.3084 0.0014 -0.0072 0.0009 0.0081 -0.0128 0.0046 0.0063 0.0001 ( 50.09%) 0.7078* C 10 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0082 -0.0055 -0.0008 0.9345 -0.0086 -0.3552 -0.0010 0.0003 0.0061 -0.0150 -0.0004 0.0000 -0.0127 -0.0001 30. (1.97381) BD ( 1) C 9- C 14 ( 51.15%) 0.7152* C 9 s( 33.88%)p 1.95( 66.07%)d 0.00( 0.05%) 0.0000 0.5820 -0.0032 -0.0008 -0.2257 -0.0076 -0.6699 -0.0085 -0.4011 0.0034 0.0094 0.0046 0.0143 -0.0130 -0.0003 ( 48.85%) 0.6989* C 14 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 0.5941 -0.0033 0.0030 0.2369 -0.0039 0.6369 -0.0044 0.4291 0.0228 0.0122 0.0060 0.0159 -0.0147 -0.0008 31. (1.98007) BD ( 1) C 10- C 11 ( 50.23%) 0.7088* C 10 s( 35.82%)p 1.79( 64.12%)d 0.00( 0.06%) 0.0000 0.5984 -0.0115 0.0006 0.0022 0.0099 0.0184 0.0321 -0.7997 -0.0167 0.0023 0.0008 0.0017 -0.0031 0.0244 ( 49.77%) 0.7054* C 11 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 0.5964 -0.0072 0.0010 0.0052 0.0107 0.0188 0.0312 0.8012 0.0147 0.0025 -0.0007 -0.0017 -0.0033 0.0250 32. (1.98243) BD ( 1) C 10- H 19 ( 62.09%) 0.7880* C 10 s( 28.80%)p 2.47( 71.12%)d 0.00( 0.08%) 0.0000 0.5365 0.0117 -0.0029 0.2561 0.0009 0.6862 -0.0072 0.4178 -0.0122 0.0128 0.0067 0.0183 -0.0146 -0.0018 ( 37.91%) 0.6157* H 19 s(100.00%) 1.0000 0.0017 33. (1.98102) BD ( 1) C 11- C 12 ( 50.09%) 0.7077* C 11 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 0.5950 -0.0085 0.0008 -0.2284 0.0009 -0.6404 0.0029 -0.4259 -0.0401 0.0117 0.0052 0.0154 -0.0147 -0.0014 ( 49.91%) 0.7065* C 12 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 -0.0083 0.0007 0.2296 0.0086 0.6680 0.0268 0.3814 -0.0198 0.0109 0.0059 0.0170 -0.0140 0.0010 34. (1.65939) BD ( 2) C 11- C 12 ( 49.80%) 0.7057* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 0.0020 0.0005 -0.9416 0.0153 0.3356 -0.0007 -0.0012 0.0011 0.0161 -0.0004 0.0004 0.0128 0.0001 ( 50.20%) 0.7085* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0013 -0.0005 -0.0002 -0.9449 0.0157 0.3264 -0.0012 -0.0012 0.0008 -0.0076 -0.0173 0.0058 -0.0060 -0.0001 35. (1.98331) BD ( 1) C 11- H 18 ( 62.08%) 0.7879* C 11 s( 28.93%)p 2.45( 71.00%)d 0.00( 0.08%) 0.0000 0.5377 0.0128 -0.0014 0.2456 -0.0034 0.6892 -0.0122 -0.4176 0.0063 0.0123 -0.0065 -0.0182 -0.0150 -0.0020 ( 37.92%) 0.6158* H 18 s(100.00%) 1.0000 0.0013 36. (1.98102) BD ( 1) C 12- C 13 ( 49.91%) 0.7065* C 12 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 -0.0083 0.0007 -0.2319 -0.0085 -0.6672 -0.0268 0.3814 -0.0198 0.0109 -0.0059 -0.0170 -0.0140 0.0010 ( 50.09%) 0.7077* C 13 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 0.5950 -0.0085 0.0008 0.2279 -0.0009 0.6405 -0.0029 -0.4259 -0.0401 0.0117 -0.0052 -0.0154 -0.0147 -0.0014 37. (1.98401) BD ( 1) C 12- H 17 ( 62.07%) 0.7878* C 12 s( 29.16%)p 2.43( 70.77%)d 0.00( 0.08%) 0.0000 0.5398 0.0136 -0.0011 0.0003 0.0000 -0.0001 0.0000 -0.8412 0.0100 0.0016 0.0000 0.0000 -0.0020 0.0273 ( 37.93%) 0.6159* H 17 s(100.00%) 1.0000 0.0011 38. (1.98008) BD ( 1) C 13- C 14 ( 49.77%) 0.7055* C 13 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 0.5964 -0.0072 0.0010 -0.0037 -0.0107 -0.0193 -0.0312 0.8012 0.0147 0.0025 0.0007 0.0017 -0.0032 0.0250 ( 50.23%) 0.7088* C 14 s( 35.82%)p 1.79( 64.12%)d 0.00( 0.06%) 0.0000 0.5984 -0.0115 0.0006 -0.0016 -0.0099 -0.0186 -0.0321 -0.7996 -0.0167 0.0023 -0.0008 -0.0017 -0.0031 0.0244 39. (1.67219) BD ( 2) C 13- C 14 ( 49.79%) 0.7056* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 -0.0021 -0.0004 -0.9410 0.0143 0.3375 -0.0022 0.0040 0.0005 -0.0081 -0.0166 0.0062 -0.0064 0.0001 ( 50.21%) 0.7086* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0038 -0.0035 -0.0004 -0.9374 0.0097 0.3474 -0.0013 -0.0034 0.0029 -0.0076 0.0162 -0.0059 -0.0069 -0.0002 40. (1.98330) BD ( 1) C 13- H 16 ( 62.08%) 0.7879* C 13 s( 28.93%)p 2.45( 70.99%)d 0.00( 0.08%) 0.0000 0.5377 0.0128 -0.0014 -0.2487 0.0035 -0.6881 0.0122 -0.4176 0.0063 0.0123 0.0065 0.0182 -0.0150 -0.0020 ( 37.92%) 0.6158* H 16 s(100.00%) 1.0000 0.0013 41. (1.98244) BD ( 1) C 14- H 15 ( 62.09%) 0.7880* C 14 s( 28.80%)p 2.47( 71.13%)d 0.00( 0.08%) 0.0000 0.5365 0.0117 -0.0029 -0.2540 -0.0009 -0.6870 0.0072 0.4178 -0.0122 0.0128 -0.0067 -0.0183 -0.0145 -0.0018 ( 37.91%) 0.6157* H 15 s(100.00%) 1.0000 0.0017 ---------------- non-Lewis ---------------------------------------------------- 42. (0.01491) BD*( 1) C 1- C 2 ( 50.09%) 0.7077* C 1 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 -0.0083 0.0007 -0.2296 -0.0086 0.6680 0.0268 -0.3814 0.0198 -0.0109 0.0059 -0.0170 -0.0140 0.0010 ( 49.91%) -0.7065* C 2 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 0.5950 -0.0085 0.0008 0.2284 -0.0009 -0.6404 0.0029 0.4259 0.0401 -0.0117 0.0052 -0.0154 -0.0147 -0.0014 43. (0.33700) BD*( 2) C 1- C 2 ( 49.80%) 0.7057* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0013 0.0005 0.0002 -0.9449 0.0157 -0.3264 0.0012 -0.0012 0.0008 -0.0076 0.0173 0.0058 0.0060 0.0001 ( 50.20%) -0.7085* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0010 -0.0020 -0.0005 -0.9416 0.0153 -0.3356 0.0007 -0.0012 0.0011 0.0161 0.0004 0.0004 -0.0128 -0.0001 44. (0.01490) BD*( 1) C 1- C 6 ( 50.09%) 0.7077* C 1 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 -0.0083 0.0007 0.2319 0.0085 -0.6672 -0.0268 -0.3814 0.0198 -0.0109 -0.0059 0.0170 -0.0140 0.0010 ( 49.91%) -0.7065* C 6 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 0.5950 -0.0085 0.0008 -0.2279 0.0009 0.6405 -0.0029 0.4259 0.0401 -0.0117 -0.0052 0.0154 -0.0147 -0.0014 45. (0.01228) BD*( 1) C 1- H 22 ( 37.93%) 0.6159* C 1 s( 29.16%)p 2.43( 70.77%)d 0.00( 0.08%) 0.0000 -0.5398 -0.0136 0.0011 0.0003 0.0000 0.0001 0.0000 -0.8412 0.0100 0.0016 0.0000 0.0000 0.0020 -0.0273 ( 62.07%) -0.7878* H 22 s(100.00%) -1.0000 -0.0011 46. (0.01401) BD*( 1) C 2- C 3 ( 50.23%) 0.7088* C 2 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 0.5964 -0.0072 0.0010 -0.0052 -0.0107 0.0188 0.0312 -0.8012 -0.0147 -0.0025 -0.0007 0.0017 -0.0033 0.0250 ( 49.77%) -0.7054* C 3 s( 35.82%)p 1.79( 64.12%)d 0.00( 0.06%) 0.0000 0.5984 -0.0115 0.0006 -0.0022 -0.0099 0.0184 0.0321 0.7997 0.0167 -0.0023 0.0008 -0.0017 -0.0031 0.0244 47. (0.01216) BD*( 1) C 2- H 21 ( 37.92%) 0.6158* C 2 s( 28.93%)p 2.45( 71.00%)d 0.00( 0.08%) 0.0000 -0.5377 -0.0128 0.0014 0.2456 -0.0034 -0.6892 0.0122 -0.4176 0.0063 0.0123 0.0065 -0.0182 0.0150 0.0020 ( 62.08%) -0.7879* H 21 s(100.00%) -1.0000 -0.0013 48. (0.02197) BD*( 1) C 3- C 4 ( 51.15%) 0.7152* C 3 s( 35.29%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5940 -0.0032 0.0030 0.2462 -0.0040 -0.6334 0.0044 -0.4291 -0.0227 -0.0123 -0.0058 0.0159 -0.0146 -0.0008 ( 48.85%) -0.6989* C 4 s( 33.88%)p 1.95( 66.07%)d 0.00( 0.05%) 0.0000 0.5821 -0.0032 -0.0008 -0.2104 -0.0076 0.6748 0.0084 0.4011 -0.0035 -0.0095 -0.0044 0.0144 -0.0130 -0.0003 49. (0.36205) BD*( 2) C 3- C 4 ( 49.91%) 0.7065* C 3 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0082 0.0055 0.0008 0.9345 -0.0086 0.3552 0.0010 0.0003 0.0061 -0.0150 0.0004 0.0000 0.0127 0.0001 ( 50.09%) -0.7078* C 4 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0088 0.0004 0.0001 0.9510 -0.0045 0.3084 -0.0014 -0.0072 0.0009 0.0081 0.0128 0.0046 -0.0063 -0.0001 50. (0.01278) BD*( 1) C 3- H 20 ( 37.91%) 0.6157* C 3 s( 28.80%)p 2.47( 71.12%)d 0.00( 0.08%) 0.0000 -0.5365 -0.0117 0.0029 0.2561 0.0009 -0.6862 0.0072 0.4178 -0.0122 0.0128 -0.0067 0.0183 0.0146 0.0018 ( 62.09%) -0.7880* H 20 s(100.00%) -1.0000 -0.0017 51. (0.02199) BD*( 1) C 4- C 5 ( 48.85%) 0.6989* C 4 s( 33.88%)p 1.95( 66.07%)d 0.00( 0.05%) 0.0000 -0.5820 0.0032 0.0008 -0.2257 -0.0076 0.6699 0.0085 -0.4011 0.0034 0.0094 -0.0046 0.0143 0.0130 0.0003 ( 51.15%) -0.7152* C 5 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 -0.5941 0.0033 -0.0030 0.2369 -0.0039 -0.6369 0.0044 0.4291 0.0228 0.0122 -0.0060 0.0159 0.0147 0.0008 52. (0.02887) BD*( 1) C 4- C 9 ( 50.00%) 0.7071* C 4 s( 32.18%)p 2.11( 67.77%)d 0.00( 0.05%) 0.0000 0.5672 0.0055 0.0012 -0.0008 0.0000 -0.0003 0.0000 -0.8231 0.0140 -0.0024 0.0000 0.0000 -0.0024 0.0216 ( 50.00%) -0.7071* C 9 s( 32.18%)p 2.11( 67.77%)d 0.00( 0.05%) 0.0000 0.5672 0.0055 0.0012 0.0008 0.0000 -0.0003 0.0000 0.8231 -0.0140 0.0024 0.0000 0.0000 -0.0024 0.0216 53. (0.01402) BD*( 1) C 5- C 6 ( 49.77%) 0.7055* C 5 s( 35.82%)p 1.79( 64.12%)d 0.00( 0.06%) 0.0000 -0.5984 0.0115 -0.0006 -0.0016 -0.0099 0.0186 0.0321 -0.7996 -0.0167 0.0023 0.0008 -0.0017 0.0031 -0.0244 ( 50.23%) -0.7088* C 6 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 -0.5964 0.0072 -0.0010 -0.0037 -0.0107 0.0193 0.0312 0.8012 0.0147 0.0025 -0.0007 0.0017 0.0032 -0.0250 54. (0.32455) BD*( 2) C 5- C 6 ( 49.79%) 0.7056* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0038 -0.0035 -0.0004 0.9374 -0.0097 0.3474 -0.0013 0.0034 -0.0029 0.0076 0.0162 0.0059 -0.0069 -0.0002 ( 50.21%) -0.7086* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 -0.0021 -0.0004 0.9410 -0.0143 0.3375 -0.0022 -0.0040 -0.0005 0.0081 -0.0166 -0.0062 -0.0064 0.0001 55. (0.01278) BD*( 1) C 5- H 8 ( 37.91%) 0.6157* C 5 s( 28.80%)p 2.47( 71.13%)d 0.00( 0.08%) 0.0000 -0.5365 -0.0117 0.0029 -0.2540 -0.0009 0.6870 -0.0072 0.4178 -0.0122 0.0128 0.0067 -0.0183 0.0145 0.0018 ( 62.09%) -0.7880* H 8 s(100.00%) -1.0000 -0.0017 56. (0.01215) BD*( 1) C 6- H 7 ( 37.92%) 0.6158* C 6 s( 28.93%)p 2.45( 70.99%)d 0.00( 0.08%) 0.0000 -0.5377 -0.0128 0.0014 -0.2487 0.0035 0.6881 -0.0122 -0.4176 0.0063 0.0123 -0.0065 0.0182 0.0150 0.0020 ( 62.08%) -0.7879* H 7 s(100.00%) -1.0000 -0.0013 57. (0.02197) BD*( 1) C 9- C 10 ( 48.85%) 0.6989* C 9 s( 33.88%)p 1.95( 66.07%)d 0.00( 0.05%) 0.0000 -0.5821 0.0032 0.0008 -0.2104 -0.0076 -0.6748 -0.0084 0.4011 -0.0035 -0.0095 0.0044 0.0144 0.0130 0.0003 ( 51.15%) -0.7152* C 10 s( 35.29%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 -0.5940 0.0032 -0.0030 0.2462 -0.0040 0.6334 -0.0044 -0.4291 -0.0227 -0.0123 0.0058 0.0159 0.0146 0.0008 58. (0.36205) BD*( 2) C 9- C 10 ( 50.09%) 0.7078* C 9 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0088 -0.0004 -0.0001 0.9510 -0.0045 -0.3084 0.0014 -0.0072 0.0009 0.0081 -0.0128 0.0046 0.0063 0.0001 ( 49.91%) -0.7065* C 10 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0082 -0.0055 -0.0008 0.9345 -0.0086 -0.3552 -0.0010 0.0003 0.0061 -0.0150 -0.0004 0.0000 -0.0127 -0.0001 59. (0.02199) BD*( 1) C 9- C 14 ( 48.85%) 0.6989* C 9 s( 33.88%)p 1.95( 66.07%)d 0.00( 0.05%) 0.0000 -0.5820 0.0032 0.0008 0.2257 0.0076 0.6699 0.0085 0.4011 -0.0034 -0.0094 -0.0046 -0.0143 0.0130 0.0003 ( 51.15%) -0.7152* C 14 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 -0.5941 0.0033 -0.0030 -0.2369 0.0039 -0.6369 0.0044 -0.4291 -0.0228 -0.0122 -0.0060 -0.0159 0.0147 0.0008 60. (0.01401) BD*( 1) C 10- C 11 ( 49.77%) 0.7054* C 10 s( 35.82%)p 1.79( 64.12%)d 0.00( 0.06%) 0.0000 -0.5984 0.0115 -0.0006 -0.0022 -0.0099 -0.0184 -0.0321 0.7997 0.0167 -0.0023 -0.0008 -0.0017 0.0031 -0.0244 ( 50.23%) -0.7088* C 11 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 -0.5964 0.0072 -0.0010 -0.0052 -0.0107 -0.0188 -0.0312 -0.8012 -0.0147 -0.0025 0.0007 0.0017 0.0033 -0.0250 61. (0.01278) BD*( 1) C 10- H 19 ( 37.91%) 0.6157* C 10 s( 28.80%)p 2.47( 71.12%)d 0.00( 0.08%) 0.0000 -0.5365 -0.0117 0.0029 -0.2561 -0.0009 -0.6862 0.0072 -0.4178 0.0122 -0.0128 -0.0067 -0.0183 0.0146 0.0018 ( 62.09%) -0.7880* H 19 s(100.00%) -1.0000 -0.0017 62. (0.01491) BD*( 1) C 11- C 12 ( 49.91%) 0.7065* C 11 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 -0.5950 0.0085 -0.0008 0.2284 -0.0009 0.6404 -0.0029 0.4259 0.0401 -0.0117 -0.0052 -0.0154 0.0147 0.0014 ( 50.09%) -0.7077* C 12 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 -0.5948 0.0083 -0.0007 -0.2296 -0.0086 -0.6680 -0.0268 -0.3814 0.0198 -0.0109 -0.0059 -0.0170 0.0140 -0.0010 63. (0.33700) BD*( 2) C 11- C 12 ( 50.20%) 0.7085* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 0.0020 0.0005 -0.9416 0.0153 0.3356 -0.0007 -0.0012 0.0011 0.0161 -0.0004 0.0004 0.0128 0.0001 ( 49.80%) -0.7057* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0013 -0.0005 -0.0002 -0.9449 0.0157 0.3264 -0.0012 -0.0012 0.0008 -0.0076 -0.0173 0.0058 -0.0060 -0.0001 64. (0.01216) BD*( 1) C 11- H 18 ( 37.92%) 0.6158* C 11 s( 28.93%)p 2.45( 71.00%)d 0.00( 0.08%) 0.0000 -0.5377 -0.0128 0.0014 -0.2456 0.0034 -0.6892 0.0122 0.4176 -0.0063 -0.0123 0.0065 0.0182 0.0150 0.0020 ( 62.08%) -0.7879* H 18 s(100.00%) -1.0000 -0.0013 65. (0.01490) BD*( 1) C 12- C 13 ( 50.09%) 0.7077* C 12 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 -0.0083 0.0007 -0.2319 -0.0085 -0.6672 -0.0268 0.3814 -0.0198 0.0109 -0.0059 -0.0170 -0.0140 0.0010 ( 49.91%) -0.7065* C 13 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 0.5950 -0.0085 0.0008 0.2279 -0.0009 0.6405 -0.0029 -0.4259 -0.0401 0.0117 -0.0052 -0.0154 -0.0147 -0.0014 66. (0.01228) BD*( 1) C 12- H 17 ( 37.93%) 0.6159* C 12 s( 29.16%)p 2.43( 70.77%)d 0.00( 0.08%) 0.0000 -0.5398 -0.0136 0.0011 -0.0003 0.0000 0.0001 0.0000 0.8412 -0.0100 -0.0016 0.0000 0.0000 0.0020 -0.0273 ( 62.07%) -0.7878* H 17 s(100.00%) -1.0000 -0.0011 67. (0.01402) BD*( 1) C 13- C 14 ( 50.23%) 0.7088* C 13 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 0.5964 -0.0072 0.0010 -0.0037 -0.0107 -0.0193 -0.0312 0.8012 0.0147 0.0025 0.0007 0.0017 -0.0032 0.0250 ( 49.77%) -0.7055* C 14 s( 35.82%)p 1.79( 64.12%)d 0.00( 0.06%) 0.0000 0.5984 -0.0115 0.0006 -0.0016 -0.0099 -0.0186 -0.0321 -0.7996 -0.0167 0.0023 -0.0008 -0.0017 -0.0031 0.0244 68. (0.32455) BD*( 2) C 13- C 14 ( 50.21%) 0.7086* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0021 0.0004 0.9410 -0.0143 -0.3375 0.0022 -0.0040 -0.0005 0.0081 0.0166 -0.0062 0.0064 -0.0001 ( 49.79%) -0.7056* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0038 0.0035 0.0004 0.9374 -0.0097 -0.3474 0.0013 0.0034 -0.0029 0.0076 -0.0162 0.0059 0.0069 0.0002 69. (0.01215) BD*( 1) C 13- H 16 ( 37.92%) 0.6158* C 13 s( 28.93%)p 2.45( 70.99%)d 0.00( 0.08%) 0.0000 -0.5377 -0.0128 0.0014 0.2487 -0.0035 0.6881 -0.0122 0.4176 -0.0063 -0.0123 -0.0065 -0.0182 0.0150 0.0020 ( 62.08%) -0.7879* H 16 s(100.00%) -1.0000 -0.0013 70. (0.01278) BD*( 1) C 14- H 15 ( 37.91%) 0.6157* C 14 s( 28.80%)p 2.47( 71.13%)d 0.00( 0.08%) 0.0000 -0.5365 -0.0117 0.0029 0.2540 0.0009 0.6870 -0.0072 -0.4178 0.0122 -0.0128 0.0067 0.0183 0.0145 0.0018 ( 62.09%) -0.7880* H 15 s(100.00%) -1.0000 -0.0017 71. (0.00483) RY ( 1) C 1 s( 0.15%)p99.99( 92.57%)d47.12( 7.27%) 0.0000 -0.0160 0.0321 0.0161 0.0008 -0.0006 0.0003 -0.0002 0.0288 0.9617 -0.0769 0.0002 0.0001 -0.0805 -0.2456 72. (0.00186) RY ( 2) C 1 s( 0.00%)p 1.00( 98.64%)d 0.01( 1.36%) 0.0000 0.0000 0.0000 0.0000 0.0086 -0.2960 -0.0358 0.9474 0.0000 0.0000 0.0003 -0.0432 0.1082 -0.0002 0.0000 73. (0.00063) RY ( 3) C 1 s( 0.33%)p16.28( 5.35%)d99.99( 94.32%) 0.0000 0.0001 0.0545 0.0176 0.0068 -0.2206 0.0024 -0.0688 -0.0020 -0.0028 -0.7493 0.0675 0.0290 0.6126 0.0317 74. (0.00049) RY ( 4) C 1 s( 0.02%)p99.99( 85.45%)d99.99( 14.53%) 0.0000 0.0000 0.0143 0.0047 0.0107 0.8818 0.0031 0.2772 -0.0005 -0.0001 -0.1872 -0.2685 -0.1211 0.1531 0.0078 75. (0.00011) RY ( 5) C 1 s( 0.00%)p 1.00( 1.45%)d67.80( 98.55%) 0.0000 0.0000 0.0003 0.0002 -0.0099 0.0514 0.0283 -0.1049 0.0000 0.0000 -0.0010 -0.3563 0.9266 0.0009 0.0000 76. (0.00009) RY ( 6) C 1 s( 96.54%)p 0.00( 0.04%)d 0.04( 3.42%) 77. (0.00004) RY ( 7) C 1 s( 98.15%)p 0.00( 0.11%)d 0.02( 1.73%) 78. (0.00000) RY ( 8) C 1 s( 1.29%)p 5.50( 7.11%)d70.85( 91.60%) 79. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 9.22%)d 9.85( 90.78%) 80. (0.00000) RY (10) C 1 s( 3.58%)p 0.06( 0.23%)d26.87( 96.19%) 81. (0.00456) RY ( 1) C 2 s( 0.04%)p99.99( 92.42%)d99.99( 7.54%) 0.0000 0.0166 -0.0022 -0.0094 0.0133 0.2678 -0.0276 -0.7882 -0.0161 -0.4796 -0.0540 -0.0824 0.2217 -0.0738 -0.1053 82. (0.00235) RY ( 2) C 2 s( 0.03%)p99.99( 98.52%)d42.64( 1.44%) 0.0000 -0.0026 0.0181 -0.0023 -0.0035 0.1707 0.0209 -0.4664 -0.0353 0.8584 0.0519 -0.0501 0.0366 0.0287 0.0841 83. (0.00066) RY ( 3) C 2 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 -0.0001 0.0017 -0.0014 -0.0091 0.0465 -0.0032 -0.0056 -0.0012 0.0331 -0.4085 0.7919 0.3065 0.3293 0.0138 84. (0.00041) RY ( 4) C 2 s( 1.54%)p57.53( 88.47%)d 6.50( 9.99%) 0.0000 0.0007 0.1217 0.0240 0.0085 0.8875 0.0012 0.3113 -0.0006 -0.0100 -0.1927 -0.1888 -0.0600 0.1524 -0.0176 85. (0.00014) RY ( 5) C 2 s( 89.43%)p 0.01( 1.10%)d 0.11( 9.47%) 0.0000 0.0043 0.8767 0.3546 0.0013 -0.0955 -0.0099 -0.0356 -0.0135 0.0187 0.0109 0.0763 -0.0763 -0.0793 -0.2768 86. (0.00011) RY ( 6) C 2 s( 7.96%)p 0.17( 1.37%)d11.39( 90.67%) 0.0000 0.0020 0.2352 0.1559 0.0051 -0.0375 -0.0164 0.0416 0.0234 -0.0988 0.2985 -0.1645 0.4415 0.3417 0.6920 87. (0.00004) RY ( 7) C 2 s( 96.75%)p 0.00( 0.15%)d 0.03( 3.10%) 88. (0.00000) RY ( 8) C 2 s( 2.36%)p 3.15( 7.43%)d38.23( 90.21%) 89. (0.00000) RY ( 9) C 2 s( 0.94%)p 5.76( 5.42%)d99.65( 93.64%) 90. (0.00000) RY (10) C 2 s( 1.03%)p 4.78( 4.94%)d91.05( 94.03%) 91. (0.00426) RY ( 1) C 3 s( 0.04%)p99.99( 92.50%)d99.99( 7.45%) 0.0000 0.0141 0.0133 -0.0068 0.0092 0.2782 -0.0231 -0.7869 0.0174 0.4770 -0.0538 0.0803 -0.2252 -0.0671 -0.0999 92. (0.00200) RY ( 2) C 3 s( 0.91%)p99.99( 95.88%)d 3.55( 3.22%) 0.0000 -0.0118 0.0911 0.0252 -0.0023 -0.1780 -0.0180 0.4503 -0.0240 0.8505 -0.0739 -0.0943 0.0558 -0.0221 -0.1192 93. (0.00066) RY ( 3) C 3 s( 1.65%)p13.37( 22.10%)d46.14( 76.25%) 0.0000 0.0019 0.1232 0.0367 -0.0058 0.4470 -0.0020 0.1258 0.0031 -0.0732 -0.4030 -0.6618 -0.2592 0.3074 -0.0182 94. (0.00047) RY ( 4) C 3 s( 0.16%)p99.99( 70.31%)d99.99( 29.53%) 0.0000 0.0013 0.0349 0.0208 0.0061 0.7802 0.0023 0.3063 -0.0011 0.0237 -0.0073 0.4973 0.1858 -0.0585 -0.0997 95. (0.00018) RY ( 5) C 3 s( 92.48%)p 0.02( 2.05%)d 0.06( 5.47%) 0.0000 0.0066 0.9061 0.3222 -0.0012 -0.0632 -0.0042 -0.0858 0.0176 -0.0939 0.1208 0.0001 0.1211 -0.0456 -0.1529 96. (0.00009) RY ( 6) C 3 s( 8.76%)p 0.25( 2.19%)d10.16( 89.05%) 97. (0.00003) RY ( 7) C 3 s( 82.96%)p 0.01( 1.21%)d 0.19( 15.84%) 98. (0.00002) RY ( 8) C 3 s( 6.36%)p 0.85( 5.38%)d13.88( 88.26%) 99. (0.00001) RY ( 9) C 3 s( 5.62%)p 1.46( 8.20%)d15.33( 86.17%) 100. (0.00000) RY (10) C 3 s( 1.14%)p 0.30( 0.34%)d86.50( 98.52%) 101. (0.00525) RY ( 1) C 4 s( 1.97%)p46.59( 91.84%)d 3.14( 6.19%) 0.0000 0.0043 0.1393 0.0171 0.0008 0.0004 0.0002 0.0019 -0.0178 -0.9582 -0.0746 -0.0006 -0.0003 -0.0775 -0.2243 102. (0.00446) RY ( 2) C 4 s( 0.00%)p 1.00( 96.07%)d 0.04( 3.93%) 0.0000 0.0000 0.0005 0.0001 -0.0055 -0.2058 0.0043 -0.9583 0.0000 -0.0018 0.0038 0.0592 0.1890 -0.0034 -0.0006 103. (0.00101) RY ( 3) C 4 s( 0.00%)p 1.00( 80.45%)d 0.24( 19.55%) 0.0000 0.0000 0.0011 0.0002 -0.0064 -0.8779 -0.0082 0.1837 0.0000 0.0000 0.0230 0.4131 -0.1548 -0.0191 -0.0011 104. (0.00067) RY ( 4) C 4 s( 0.08%)p 7.25( 0.57%)d99.99( 99.35%) 0.0000 -0.0005 0.0264 0.0094 -0.0109 0.0741 -0.0016 -0.0088 -0.0013 0.0036 0.7656 0.0829 -0.0169 -0.6317 -0.0345 105. (0.00040) RY ( 5) C 4 s( 0.00%)p 1.00( 19.04%)d 4.25( 80.96%) 0.0000 0.0000 -0.0005 0.0016 0.0114 -0.4234 -0.0149 0.1041 -0.0002 0.0004 0.0831 -0.8321 0.3249 -0.0683 -0.0037 106. (0.00022) RY ( 6) C 4 s( 97.27%)p 0.01( 1.36%)d 0.01( 1.37%) 0.0000 0.0018 0.9710 -0.1729 -0.0002 -0.0011 -0.0001 0.0007 0.0102 0.1161 0.0501 -0.0024 0.0025 0.0965 0.0431 107. (0.00010) RY ( 7) C 4 s( 0.00%)p 1.00( 3.94%)d24.39( 96.06%) 0.0000 0.0000 0.0017 -0.0004 0.0021 -0.0460 0.0197 -0.1920 0.0000 0.0002 0.0128 -0.3554 -0.9132 -0.0094 -0.0002 108. (0.00006) RY ( 8) C 4 s( 85.42%)p 0.02( 1.72%)d 0.15( 12.86%) 109. (0.00002) RY ( 9) C 4 s( 14.40%)p 0.35( 5.01%)d 5.59( 80.58%) 110. (0.00000) RY (10) C 4 s( 0.91%)p 0.12( 0.11%)d99.99( 98.98%) 111. (0.00426) RY ( 1) C 5 s( 0.04%)p99.99( 92.50%)d99.99( 7.46%) 0.0000 0.0141 0.0136 -0.0067 -0.0091 -0.2783 0.0232 0.7864 0.0173 0.4777 -0.0548 -0.0783 0.2259 -0.0663 -0.1000 112. (0.00200) RY ( 2) C 5 s( 0.89%)p99.99( 95.84%)d 3.66( 3.27%) 0.0000 -0.0119 0.0903 0.0250 -0.0025 0.1883 0.0162 -0.4472 -0.0240 0.8498 -0.0733 0.0998 -0.0541 -0.0217 -0.1181 113. (0.00061) RY ( 3) C 5 s( 1.14%)p 2.45( 2.79%)d84.32( 96.07%) 0.0000 0.0011 0.1026 0.0294 -0.0103 -0.1453 -0.0042 -0.0107 0.0034 -0.0812 -0.3736 0.7953 0.3068 0.3069 0.0161 114. (0.00050) RY ( 4) C 5 s( 0.79%)p99.99( 89.59%)d12.25( 9.63%) 0.0000 0.0018 0.0818 0.0342 -0.0028 -0.8849 -0.0009 -0.3358 -0.0001 0.0061 -0.1481 -0.2328 -0.0841 0.0527 -0.1014 115. (0.00018) RY ( 5) C 5 s( 92.39%)p 0.02( 2.14%)d 0.06( 5.47%) 0.0000 0.0066 0.9057 0.3218 0.0017 0.0681 0.0044 0.0875 0.0176 -0.0937 0.1219 0.0001 -0.1209 -0.0461 -0.1521 116. (0.00009) RY ( 6) C 5 s( 8.75%)p 0.25( 2.18%)d10.17( 89.06%) 117. (0.00003) RY ( 7) C 5 s( 82.95%)p 0.01( 1.21%)d 0.19( 15.84%) 118. (0.00002) RY ( 8) C 5 s( 6.38%)p 0.84( 5.37%)d13.84( 88.25%) 119. (0.00001) RY ( 9) C 5 s( 5.62%)p 1.46( 8.19%)d15.35( 86.19%) 120. (0.00000) RY (10) C 5 s( 1.14%)p 0.30( 0.34%)d86.50( 98.52%) 121. (0.00456) RY ( 1) C 6 s( 0.04%)p99.99( 92.42%)d99.99( 7.54%) 0.0000 0.0166 -0.0022 -0.0094 -0.0126 -0.2682 0.0279 0.7880 -0.0161 -0.4797 -0.0544 0.0820 -0.2219 -0.0735 -0.1053 122. (0.00235) RY ( 2) C 6 s( 0.03%)p99.99( 98.52%)d41.90( 1.45%) 0.0000 -0.0026 0.0183 -0.0023 0.0064 -0.1746 -0.0199 0.4651 -0.0353 0.8583 0.0512 0.0511 -0.0363 0.0292 0.0840 123. (0.00066) RY ( 3) C 6 s( 0.03%)p99.99( 2.93%)d99.99( 97.04%) 0.0000 0.0002 0.0161 0.0042 0.0079 -0.1498 0.0032 -0.0740 0.0011 -0.0358 0.3557 0.8145 0.3119 -0.2880 -0.0160 124. (0.00041) RY ( 4) C 6 s( 1.49%)p57.55( 85.91%)d 8.44( 12.59%) 0.0000 0.0007 0.1200 0.0229 -0.0092 -0.8752 -0.0014 -0.3050 -0.0007 -0.0058 -0.2772 0.0107 -0.0084 0.2207 -0.0146 125. (0.00014) RY ( 5) C 6 s( 89.46%)p 0.01( 1.09%)d 0.11( 9.45%) 0.0000 0.0043 0.8768 0.3548 -0.0013 0.0949 0.0099 0.0353 -0.0135 0.0186 0.0145 -0.0687 0.0790 -0.0820 -0.2767 126. (0.00011) RY ( 6) C 6 s( 7.95%)p 0.17( 1.37%)d11.41( 90.68%) 0.0000 0.0020 0.2350 0.1558 -0.0051 0.0374 0.0164 -0.0416 0.0234 -0.0988 0.2991 0.1658 -0.4410 0.3412 0.6920 127. (0.00004) RY ( 7) C 6 s( 96.74%)p 0.00( 0.15%)d 0.03( 3.10%) 128. (0.00000) RY ( 8) C 6 s( 2.36%)p 3.15( 7.43%)d38.22( 90.21%) 129. (0.00000) RY ( 9) C 6 s( 0.94%)p 5.75( 5.40%)d99.72( 93.66%) 130. (0.00000) RY (10) C 6 s( 1.03%)p 4.78( 4.94%)d91.07( 94.03%) 131. (0.00083) RY ( 1) H 7 s(100.00%) -0.0013 1.0000 132. (0.00100) RY ( 1) H 8 s(100.00%) -0.0017 1.0000 133. (0.00525) RY ( 1) C 9 s( 1.97%)p46.59( 91.84%)d 3.14( 6.19%) 0.0000 0.0043 0.1393 0.0171 -0.0008 -0.0004 0.0002 0.0019 0.0178 0.9582 0.0746 -0.0006 0.0003 -0.0775 -0.2243 134. (0.00446) RY ( 2) C 9 s( 0.00%)p 1.00( 96.07%)d 0.04( 3.93%) 0.0000 0.0000 0.0005 0.0001 0.0055 0.2058 0.0043 -0.9583 0.0000 0.0018 -0.0038 0.0592 -0.1890 -0.0034 -0.0006 135. (0.00101) RY ( 3) C 9 s( 0.00%)p 1.00( 80.45%)d 0.24( 19.55%) 0.0000 0.0000 0.0011 0.0002 0.0064 0.8779 -0.0082 0.1837 0.0000 0.0000 -0.0230 0.4131 0.1548 -0.0191 -0.0011 136. (0.00067) RY ( 4) C 9 s( 0.08%)p 7.25( 0.57%)d99.99( 99.35%) 0.0000 -0.0005 0.0264 0.0094 0.0109 -0.0741 -0.0016 -0.0088 0.0013 -0.0036 -0.7656 0.0829 0.0169 -0.6317 -0.0345 137. (0.00040) RY ( 5) C 9 s( 0.00%)p 1.00( 19.04%)d 4.25( 80.96%) 0.0000 0.0000 -0.0005 0.0016 -0.0114 0.4234 -0.0149 0.1041 0.0002 -0.0004 -0.0831 -0.8321 -0.3249 -0.0683 -0.0037 138. (0.00022) RY ( 6) C 9 s( 97.27%)p 0.01( 1.36%)d 0.01( 1.37%) 0.0000 0.0018 0.9710 -0.1729 0.0002 0.0011 -0.0001 0.0007 -0.0102 -0.1161 -0.0501 -0.0024 -0.0025 0.0965 0.0431 139. (0.00010) RY ( 7) C 9 s( 0.00%)p 1.00( 3.94%)d24.39( 96.06%) 0.0000 0.0000 0.0017 -0.0004 -0.0021 0.0460 0.0197 -0.1920 0.0000 -0.0002 -0.0128 -0.3554 0.9132 -0.0094 -0.0002 140. (0.00006) RY ( 8) C 9 s( 85.42%)p 0.02( 1.72%)d 0.15( 12.86%) 141. (0.00002) RY ( 9) C 9 s( 14.40%)p 0.35( 5.01%)d 5.59( 80.58%) 142. (0.00000) RY (10) C 9 s( 0.91%)p 0.12( 0.11%)d99.99( 98.98%) 143. (0.00426) RY ( 1) C 10 s( 0.04%)p99.99( 92.50%)d99.99( 7.45%) 0.0000 0.0141 0.0133 -0.0068 -0.0092 -0.2782 -0.0231 -0.7869 -0.0174 -0.4770 0.0538 0.0803 0.2252 -0.0671 -0.0999 144. (0.00200) RY ( 2) C 10 s( 0.91%)p99.99( 95.88%)d 3.55( 3.22%) 0.0000 -0.0118 0.0911 0.0252 0.0023 0.1780 -0.0180 0.4503 0.0240 -0.8505 0.0739 -0.0943 -0.0558 -0.0221 -0.1192 145. (0.00066) RY ( 3) C 10 s( 1.65%)p13.37( 22.10%)d46.14( 76.25%) 0.0000 0.0019 0.1232 0.0367 0.0058 -0.4470 -0.0020 0.1258 -0.0031 0.0732 0.4030 -0.6618 0.2592 0.3074 -0.0182 146. (0.00047) RY ( 4) C 10 s( 0.16%)p99.99( 70.31%)d99.99( 29.53%) 0.0000 0.0013 0.0349 0.0208 -0.0061 -0.7802 0.0023 0.3063 0.0011 -0.0237 0.0073 0.4973 -0.1858 -0.0585 -0.0997 147. (0.00018) RY ( 5) C 10 s( 92.48%)p 0.02( 2.05%)d 0.06( 5.47%) 0.0000 0.0066 0.9061 0.3222 0.0012 0.0632 -0.0042 -0.0858 -0.0176 0.0939 -0.1208 0.0001 -0.1211 -0.0456 -0.1529 148. (0.00009) RY ( 6) C 10 s( 8.76%)p 0.25( 2.19%)d10.16( 89.05%) 149. (0.00003) RY ( 7) C 10 s( 82.96%)p 0.01( 1.21%)d 0.19( 15.84%) 150. (0.00002) RY ( 8) C 10 s( 6.36%)p 0.85( 5.38%)d13.88( 88.26%) 151. (0.00001) RY ( 9) C 10 s( 5.62%)p 1.46( 8.20%)d15.33( 86.17%) 152. (0.00000) RY (10) C 10 s( 1.14%)p 0.30( 0.34%)d86.50( 98.52%) 153. (0.00456) RY ( 1) C 11 s( 0.04%)p99.99( 92.42%)d99.99( 7.54%) 0.0000 0.0166 -0.0022 -0.0094 -0.0133 -0.2678 -0.0276 -0.7882 0.0161 0.4796 0.0540 -0.0824 -0.2217 -0.0738 -0.1053 154. (0.00235) RY ( 2) C 11 s( 0.03%)p99.99( 98.52%)d42.64( 1.44%) 0.0000 -0.0026 0.0181 -0.0023 0.0035 -0.1707 0.0209 -0.4664 0.0353 -0.8584 -0.0519 -0.0501 -0.0366 0.0287 0.0841 155. (0.00066) RY ( 3) C 11 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 -0.0001 0.0017 -0.0014 0.0091 -0.0465 -0.0032 -0.0056 0.0012 -0.0331 0.4085 0.7919 -0.3065 0.3293 0.0138 156. (0.00041) RY ( 4) C 11 s( 1.54%)p57.53( 88.47%)d 6.50( 9.99%) 0.0000 0.0007 0.1217 0.0240 -0.0085 -0.8875 0.0012 0.3113 0.0006 0.0100 0.1927 -0.1888 0.0600 0.1524 -0.0176 157. (0.00014) RY ( 5) C 11 s( 89.43%)p 0.01( 1.10%)d 0.11( 9.47%) 0.0000 0.0043 0.8767 0.3546 -0.0013 0.0955 -0.0099 -0.0356 0.0135 -0.0187 -0.0109 0.0763 0.0763 -0.0793 -0.2768 158. (0.00011) RY ( 6) C 11 s( 7.96%)p 0.17( 1.37%)d11.39( 90.67%) 0.0000 0.0020 0.2352 0.1559 -0.0051 0.0375 -0.0164 0.0416 -0.0234 0.0988 -0.2985 -0.1645 -0.4415 0.3417 0.6920 159. (0.00004) RY ( 7) C 11 s( 96.75%)p 0.00( 0.15%)d 0.03( 3.10%) 160. (0.00000) RY ( 8) C 11 s( 2.36%)p 3.15( 7.43%)d38.23( 90.21%) 161. (0.00000) RY ( 9) C 11 s( 0.94%)p 5.76( 5.42%)d99.65( 93.64%) 162. (0.00000) RY (10) C 11 s( 1.03%)p 4.78( 4.94%)d91.05( 94.03%) 163. (0.00483) RY ( 1) C 12 s( 0.15%)p99.99( 92.57%)d47.12( 7.27%) 0.0000 -0.0160 0.0321 0.0161 -0.0008 0.0006 0.0003 -0.0002 -0.0288 -0.9617 0.0769 0.0002 -0.0001 -0.0805 -0.2456 164. (0.00186) RY ( 2) C 12 s( 0.00%)p 1.00( 98.64%)d 0.01( 1.36%) 0.0000 0.0000 0.0000 0.0000 -0.0086 0.2960 -0.0358 0.9474 0.0000 0.0000 -0.0003 -0.0432 -0.1082 -0.0002 0.0000 165. (0.00063) RY ( 3) C 12 s( 0.33%)p16.28( 5.35%)d99.99( 94.32%) 0.0000 0.0001 0.0545 0.0176 -0.0068 0.2206 0.0024 -0.0688 0.0020 0.0028 0.7493 0.0675 -0.0290 0.6126 0.0317 166. (0.00049) RY ( 4) C 12 s( 0.02%)p99.99( 85.45%)d99.99( 14.53%) 0.0000 0.0000 0.0143 0.0047 -0.0107 -0.8818 0.0031 0.2772 0.0005 0.0001 0.1872 -0.2685 0.1211 0.1531 0.0078 167. (0.00011) RY ( 5) C 12 s( 0.00%)p 1.00( 1.45%)d67.80( 98.55%) 0.0000 0.0000 0.0003 0.0002 0.0099 -0.0514 0.0283 -0.1049 0.0000 0.0000 0.0010 -0.3563 -0.9266 0.0009 0.0000 168. (0.00009) RY ( 6) C 12 s( 96.54%)p 0.00( 0.04%)d 0.04( 3.42%) 169. (0.00004) RY ( 7) C 12 s( 98.15%)p 0.00( 0.11%)d 0.02( 1.73%) 170. (0.00000) RY ( 8) C 12 s( 1.29%)p 5.50( 7.11%)d70.85( 91.60%) 171. (0.00000) RY ( 9) C 12 s( 0.00%)p 1.00( 9.22%)d 9.85( 90.78%) 172. (0.00000) RY (10) C 12 s( 3.58%)p 0.06( 0.23%)d26.87( 96.19%) 173. (0.00456) RY ( 1) C 13 s( 0.04%)p99.99( 92.42%)d99.99( 7.54%) 0.0000 0.0166 -0.0022 -0.0094 0.0126 0.2682 0.0279 0.7880 0.0161 0.4797 0.0544 0.0820 0.2219 -0.0735 -0.1053 174. (0.00235) RY ( 2) C 13 s( 0.03%)p99.99( 98.52%)d41.90( 1.45%) 0.0000 -0.0026 0.0183 -0.0023 -0.0064 0.1746 -0.0199 0.4651 0.0353 -0.8583 -0.0512 0.0511 0.0363 0.0292 0.0840 175. (0.00066) RY ( 3) C 13 s( 0.03%)p99.99( 2.93%)d99.99( 97.04%) 0.0000 0.0002 0.0161 0.0042 -0.0079 0.1498 0.0032 -0.0740 -0.0011 0.0358 -0.3557 0.8145 -0.3119 -0.2880 -0.0160 176. (0.00041) RY ( 4) C 13 s( 1.49%)p57.55( 85.91%)d 8.44( 12.59%) 0.0000 0.0007 0.1200 0.0229 0.0092 0.8752 -0.0014 -0.3050 0.0007 0.0058 0.2772 0.0107 0.0084 0.2207 -0.0146 177. (0.00014) RY ( 5) C 13 s( 89.46%)p 0.01( 1.09%)d 0.11( 9.45%) 0.0000 0.0043 0.8768 0.3548 0.0013 -0.0949 0.0099 0.0353 0.0135 -0.0186 -0.0145 -0.0687 -0.0790 -0.0820 -0.2767 178. (0.00011) RY ( 6) C 13 s( 7.95%)p 0.17( 1.37%)d11.41( 90.68%) 0.0000 0.0020 0.2350 0.1558 0.0051 -0.0374 0.0164 -0.0416 -0.0234 0.0988 -0.2991 0.1658 0.4410 0.3412 0.6920 179. (0.00004) RY ( 7) C 13 s( 96.74%)p 0.00( 0.15%)d 0.03( 3.10%) 180. (0.00000) RY ( 8) C 13 s( 2.36%)p 3.15( 7.43%)d38.22( 90.21%) 181. (0.00000) RY ( 9) C 13 s( 0.94%)p 5.75( 5.40%)d99.72( 93.66%) 182. (0.00000) RY (10) C 13 s( 1.03%)p 4.78( 4.94%)d91.07( 94.03%) 183. (0.00426) RY ( 1) C 14 s( 0.04%)p99.99( 92.50%)d99.99( 7.46%) 0.0000 0.0141 0.0136 -0.0067 0.0091 0.2783 0.0232 0.7864 -0.0173 -0.4777 0.0548 -0.0783 -0.2259 -0.0663 -0.1000 184. (0.00200) RY ( 2) C 14 s( 0.89%)p99.99( 95.84%)d 3.66( 3.27%) 0.0000 -0.0119 0.0903 0.0250 0.0025 -0.1883 0.0162 -0.4472 0.0240 -0.8498 0.0733 0.0998 0.0541 -0.0217 -0.1181 185. (0.00061) RY ( 3) C 14 s( 1.14%)p 2.45( 2.79%)d84.32( 96.07%) 0.0000 0.0011 0.1026 0.0294 0.0103 0.1453 -0.0042 -0.0107 -0.0034 0.0812 0.3736 0.7953 -0.3068 0.3069 0.0161 186. (0.00050) RY ( 4) C 14 s( 0.79%)p99.99( 89.59%)d12.25( 9.63%) 0.0000 0.0018 0.0818 0.0342 0.0028 0.8849 -0.0009 -0.3358 0.0001 -0.0061 0.1481 -0.2328 0.0841 0.0527 -0.1014 187. (0.00018) RY ( 5) C 14 s( 92.39%)p 0.02( 2.14%)d 0.06( 5.47%) 0.0000 0.0066 0.9057 0.3218 -0.0017 -0.0681 0.0044 0.0875 -0.0176 0.0937 -0.1219 0.0001 0.1209 -0.0461 -0.1521 188. (0.00009) RY ( 6) C 14 s( 8.75%)p 0.25( 2.18%)d10.17( 89.06%) 189. (0.00003) RY ( 7) C 14 s( 82.95%)p 0.01( 1.21%)d 0.19( 15.84%) 190. (0.00002) RY ( 8) C 14 s( 6.38%)p 0.84( 5.37%)d13.84( 88.25%) 191. (0.00001) RY ( 9) C 14 s( 5.62%)p 1.46( 8.19%)d15.35( 86.19%) 192. (0.00000) RY (10) C 14 s( 1.14%)p 0.30( 0.34%)d86.50( 98.52%) 193. (0.00100) RY ( 1) H 15 s(100.00%) -0.0017 1.0000 194. (0.00083) RY ( 1) H 16 s(100.00%) -0.0013 1.0000 195. (0.00079) RY ( 1) H 17 s(100.00%) -0.0011 1.0000 196. (0.00083) RY ( 1) H 18 s(100.00%) -0.0013 1.0000 197. (0.00100) RY ( 1) H 19 s(100.00%) -0.0017 1.0000 198. (0.00100) RY ( 1) H 20 s(100.00%) -0.0017 1.0000 199. (0.00083) RY ( 1) H 21 s(100.00%) -0.0013 1.0000 200. (0.00079) RY ( 1) H 22 s(100.00%) -0.0011 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. BD ( 1) C 1- C 2 120.3 109.2 118.5 108.7 1.9 57.7 289.3 2.1 14. BD ( 2) C 1- C 2 120.3 109.2 90.6 198.6 89.2 89.9 200.3 89.0 15. BD ( 1) C 1- C 6 120.3 289.2 118.5 288.9 1.8 57.7 109.3 2.1 17. BD ( 1) C 2- C 3 180.0 0.0 178.4 106.4 1.6 1.6 102.3 1.6 19. BD ( 1) C 3- C 4 121.0 289.2 121.9 290.7 1.6 60.4 107.3 2.1 20. BD ( 2) C 3- C 4 121.0 289.2 90.5 201.6 87.7 89.0 197.1 87.7 22. BD ( 1) C 4- C 5 59.0 289.2 60.4 288.4 1.5 121.9 110.0 1.2 24. BD ( 1) C 5- C 6 0.0 0.0 1.6 281.2 1.6 178.4 283.0 1.6 25. BD ( 2) C 5- C 6 0.0 0.0 89.4 20.5 89.4 90.9 19.9 89.1 28. BD ( 1) C 9- C 10 121.0 70.8 119.6 72.7 2.1 58.1 249.3 1.6 29. BD ( 2) C 9- C 10 121.0 70.8 91.0 342.9 87.7 89.5 338.4 87.7 30. BD ( 1) C 9- C 14 121.0 250.8 119.6 251.6 1.5 58.1 70.0 1.2 31. BD ( 1) C 10- C 11 180.0 0.0 178.4 77.7 1.6 1.6 73.6 1.6 33. BD ( 1) C 11- C 12 120.3 250.8 122.3 250.7 2.1 61.5 71.3 1.9 34. BD ( 2) C 11- C 12 120.3 250.8 90.1 339.7 89.0 89.4 341.4 89.2 36. BD ( 1) C 12- C 13 59.7 250.8 61.5 251.1 1.8 122.3 70.7 2.1 38. BD ( 1) C 13- C 14 0.0 0.0 1.6 257.0 1.6 178.4 258.8 1.6 39. BD ( 2) C 13- C 14 0.0 0.0 89.1 160.1 89.1 90.6 159.5 89.4 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 13. BD ( 1) C 1- C 2 44. BD*( 1) C 1- C 6 1.57 1.16 0.038 13. BD ( 1) C 1- C 2 45. BD*( 1) C 1- H 22 1.08 1.05 0.030 13. BD ( 1) C 1- C 2 46. BD*( 1) C 2- C 3 1.79 1.17 0.041 13. BD ( 1) C 1- C 2 47. BD*( 1) C 2- H 21 1.02 1.05 0.029 13. BD ( 1) C 1- C 2 50. BD*( 1) C 3- H 20 1.93 1.05 0.040 13. BD ( 1) C 1- C 2 56. BD*( 1) C 6- H 7 1.97 1.05 0.041 13. BD ( 1) C 1- C 2 91. RY ( 1) C 3 1.02 1.86 0.039 13. BD ( 1) C 1- C 2 92. RY ( 2) C 3 0.70 1.40 0.028 13. BD ( 1) C 1- C 2 121. RY ( 1) C 6 1.01 1.85 0.039 13. BD ( 1) C 1- C 2 122. RY ( 2) C 6 0.89 1.30 0.030 14. BD ( 2) C 1- C 2 49. BD*( 2) C 3- C 4 20.11 0.28 0.067 14. BD ( 2) C 1- C 2 54. BD*( 2) C 5- C 6 20.57 0.28 0.068 14. BD ( 2) C 1- C 2 94. RY ( 4) C 3 1.86 1.25 0.043 14. BD ( 2) C 1- C 2 124. RY ( 4) C 6 1.84 0.99 0.038 15. BD ( 1) C 1- C 6 42. BD*( 1) C 1- C 2 1.57 1.16 0.038 15. BD ( 1) C 1- C 6 45. BD*( 1) C 1- H 22 1.08 1.05 0.030 15. BD ( 1) C 1- C 6 47. BD*( 1) C 2- H 21 1.97 1.05 0.041 15. BD ( 1) C 1- C 6 53. BD*( 1) C 5- C 6 1.79 1.17 0.041 15. BD ( 1) C 1- C 6 55. BD*( 1) C 5- H 8 1.93 1.05 0.040 15. BD ( 1) C 1- C 6 56. BD*( 1) C 6- H 7 1.02 1.05 0.029 15. BD ( 1) C 1- C 6 81. RY ( 1) C 2 1.01 1.85 0.039 15. BD ( 1) C 1- C 6 82. RY ( 2) C 2 0.89 1.30 0.030 15. BD ( 1) C 1- C 6 111. RY ( 1) C 5 1.02 1.86 0.039 15. BD ( 1) C 1- C 6 112. RY ( 2) C 5 0.70 1.40 0.028 16. BD ( 1) C 1- H 22 46. BD*( 1) C 2- C 3 3.03 1.07 0.051 16. BD ( 1) C 1- H 22 53. BD*( 1) C 5- C 6 3.03 1.07 0.051 16. BD ( 1) C 1- H 22 81. RY ( 1) C 2 0.75 1.75 0.032 16. BD ( 1) C 1- H 22 121. RY ( 1) C 6 0.75 1.75 0.032 17. BD ( 1) C 2- C 3 42. BD*( 1) C 1- C 2 1.78 1.16 0.041 17. BD ( 1) C 2- C 3 45. BD*( 1) C 1- H 22 1.92 1.05 0.040 17. BD ( 1) C 2- C 3 47. BD*( 1) C 2- H 21 1.08 1.05 0.030 17. BD ( 1) C 2- C 3 48. BD*( 1) C 3- C 4 2.11 1.15 0.044 17. BD ( 1) C 2- C 3 50. BD*( 1) C 3- H 20 1.18 1.05 0.031 17. BD ( 1) C 2- C 3 52. BD*( 1) C 4- C 9 2.72 1.06 0.048 17. BD ( 1) C 2- C 3 71. RY ( 1) C 1 0.99 1.84 0.038 17. BD ( 1) C 2- C 3 72. RY ( 2) C 1 0.70 1.30 0.027 17. BD ( 1) C 2- C 3 101. RY ( 1) C 4 1.66 1.89 0.050 17. BD ( 1) C 2- C 3 102. RY ( 2) C 4 0.59 1.61 0.027 18. BD ( 1) C 2- H 21 44. BD*( 1) C 1- C 6 3.01 1.07 0.051 18. BD ( 1) C 2- H 21 46. BD*( 1) C 2- C 3 0.54 1.07 0.022 18. BD ( 1) C 2- H 21 48. BD*( 1) C 3- C 4 3.31 1.06 0.053 18. BD ( 1) C 2- H 21 71. RY ( 1) C 1 0.87 1.74 0.035 18. BD ( 1) C 2- H 21 91. RY ( 1) C 3 0.78 1.76 0.033 19. BD ( 1) C 3- C 4 46. BD*( 1) C 2- C 3 1.94 1.16 0.042 19. BD ( 1) C 3- C 4 47. BD*( 1) C 2- H 21 1.76 1.05 0.038 19. BD ( 1) C 3- C 4 50. BD*( 1) C 3- H 20 1.02 1.05 0.029 19. BD ( 1) C 3- C 4 51. BD*( 1) C 4- C 5 2.35 1.15 0.046 19. BD ( 1) C 3- C 4 52. BD*( 1) C 4- C 9 1.98 1.06 0.041 19. BD ( 1) C 3- C 4 55. BD*( 1) C 5- H 8 1.87 1.05 0.040 19. BD ( 1) C 3- C 4 58. BD*( 2) C 9- C 10 0.60 0.62 0.017 19. BD ( 1) C 3- C 4 59. BD*( 1) C 9- C 14 1.33 1.15 0.035 19. BD ( 1) C 3- C 4 81. RY ( 1) C 2 1.04 1.84 0.039 19. BD ( 1) C 3- C 4 82. RY ( 2) C 2 0.88 1.29 0.030 19. BD ( 1) C 3- C 4 111. RY ( 1) C 5 0.59 1.85 0.030 19. BD ( 1) C 3- C 4 134. RY ( 2) C 9 1.26 1.60 0.040 20. BD ( 2) C 3- C 4 43. BD*( 2) C 1- C 2 21.39 0.28 0.069 20. BD ( 2) C 3- C 4 54. BD*( 2) C 5- C 6 19.83 0.28 0.066 20. BD ( 2) C 3- C 4 57. BD*( 1) C 9- C 10 0.93 0.81 0.025 20. BD ( 2) C 3- C 4 58. BD*( 2) C 9- C 10 9.60 0.28 0.046 20. BD ( 2) C 3- C 4 59. BD*( 1) C 9- C 14 1.41 0.81 0.030 20. BD ( 2) C 3- C 4 84. RY ( 4) C 2 1.70 0.95 0.036 20. BD ( 2) C 3- C 4 94. RY ( 4) C 3 0.57 1.25 0.024 20. BD ( 2) C 3- C 4 113. RY ( 3) C 5 0.57 2.14 0.031 20. BD ( 2) C 3- C 4 114. RY ( 4) C 5 1.10 0.98 0.029 20. BD ( 2) C 3- C 4 135. RY ( 3) C 9 0.81 1.32 0.029 21. BD ( 1) C 3- H 20 42. BD*( 1) C 1- C 2 3.12 1.06 0.051 21. BD ( 1) C 3- H 20 46. BD*( 1) C 2- C 3 0.59 1.07 0.022 21. BD ( 1) C 3- H 20 48. BD*( 1) C 3- C 4 0.55 1.05 0.021 21. BD ( 1) C 3- H 20 51. BD*( 1) C 4- C 5 3.47 1.06 0.054 21. BD ( 1) C 3- H 20 81. RY ( 1) C 2 0.85 1.75 0.034 21. BD ( 1) C 3- H 20 101. RY ( 1) C 4 1.20 1.79 0.041 22. BD ( 1) C 4- C 5 48. BD*( 1) C 3- C 4 2.33 1.15 0.046 22. BD ( 1) C 4- C 5 50. BD*( 1) C 3- H 20 1.87 1.05 0.040 22. BD ( 1) C 4- C 5 52. BD*( 1) C 4- C 9 1.99 1.06 0.041 22. BD ( 1) C 4- C 5 53. BD*( 1) C 5- C 6 1.95 1.16 0.042 22. BD ( 1) C 4- C 5 55. BD*( 1) C 5- H 8 1.02 1.05 0.029 22. BD ( 1) C 4- C 5 56. BD*( 1) C 6- H 7 1.76 1.05 0.038 22. BD ( 1) C 4- C 5 57. BD*( 1) C 9- C 10 1.32 1.15 0.035 22. BD ( 1) C 4- C 5 58. BD*( 2) C 9- C 10 0.55 0.62 0.017 22. BD ( 1) C 4- C 5 91. RY ( 1) C 3 0.59 1.85 0.030 22. BD ( 1) C 4- C 5 121. RY ( 1) C 6 1.04 1.84 0.039 22. BD ( 1) C 4- C 5 122. RY ( 2) C 6 0.88 1.29 0.030 22. BD ( 1) C 4- C 5 134. RY ( 2) C 9 1.27 1.60 0.040 23. BD ( 1) C 4- C 9 46. BD*( 1) C 2- C 3 1.66 1.13 0.039 23. BD ( 1) C 4- C 9 48. BD*( 1) C 3- C 4 1.74 1.12 0.039 23. BD ( 1) C 4- C 9 51. BD*( 1) C 4- C 5 1.74 1.12 0.039 23. BD ( 1) C 4- C 9 53. BD*( 1) C 5- C 6 1.66 1.13 0.039 23. BD ( 1) C 4- C 9 57. BD*( 1) C 9- C 10 1.74 1.12 0.039 23. BD ( 1) C 4- C 9 59. BD*( 1) C 9- C 14 1.74 1.12 0.039 23. BD ( 1) C 4- C 9 60. BD*( 1) C 10- C 11 1.66 1.13 0.039 23. BD ( 1) C 4- C 9 67. BD*( 1) C 13- C 14 1.66 1.13 0.039 23. BD ( 1) C 4- C 9 91. RY ( 1) C 3 0.89 1.82 0.036 23. BD ( 1) C 4- C 9 111. RY ( 1) C 5 0.89 1.82 0.036 23. BD ( 1) C 4- C 9 143. RY ( 1) C 10 0.89 1.82 0.036 23. BD ( 1) C 4- C 9 183. RY ( 1) C 14 0.89 1.82 0.036 24. BD ( 1) C 5- C 6 44. BD*( 1) C 1- C 6 1.78 1.16 0.041 24. BD ( 1) C 5- C 6 45. BD*( 1) C 1- H 22 1.92 1.05 0.040 24. BD ( 1) C 5- C 6 51. BD*( 1) C 4- C 5 2.11 1.15 0.044 24. BD ( 1) C 5- C 6 52. BD*( 1) C 4- C 9 2.72 1.06 0.048 24. BD ( 1) C 5- C 6 55. BD*( 1) C 5- H 8 1.18 1.05 0.031 24. BD ( 1) C 5- C 6 56. BD*( 1) C 6- H 7 1.08 1.05 0.030 24. BD ( 1) C 5- C 6 71. RY ( 1) C 1 0.99 1.84 0.038 24. BD ( 1) C 5- C 6 72. RY ( 2) C 1 0.70 1.30 0.027 24. BD ( 1) C 5- C 6 101. RY ( 1) C 4 1.65 1.89 0.050 24. BD ( 1) C 5- C 6 102. RY ( 2) C 4 0.60 1.61 0.028 25. BD ( 2) C 5- C 6 43. BD*( 2) C 1- C 2 19.90 0.28 0.067 25. BD ( 2) C 5- C 6 49. BD*( 2) C 3- C 4 20.38 0.28 0.068 25. BD ( 2) C 5- C 6 74. RY ( 4) C 1 1.90 1.02 0.039 26. BD ( 1) C 5- H 8 44. BD*( 1) C 1- C 6 3.12 1.06 0.051 26. BD ( 1) C 5- H 8 48. BD*( 1) C 3- C 4 3.46 1.05 0.054 26. BD ( 1) C 5- H 8 51. BD*( 1) C 4- C 5 0.55 1.06 0.021 26. BD ( 1) C 5- H 8 53. BD*( 1) C 5- C 6 0.59 1.07 0.022 26. BD ( 1) C 5- H 8 101. RY ( 1) C 4 1.20 1.79 0.041 26. BD ( 1) C 5- H 8 121. RY ( 1) C 6 0.85 1.75 0.034 27. BD ( 1) C 6- H 7 42. BD*( 1) C 1- C 2 3.01 1.07 0.051 27. BD ( 1) C 6- H 7 51. BD*( 1) C 4- C 5 3.31 1.06 0.053 27. BD ( 1) C 6- H 7 53. BD*( 1) C 5- C 6 0.54 1.07 0.022 27. BD ( 1) C 6- H 7 71. RY ( 1) C 1 0.87 1.74 0.035 27. BD ( 1) C 6- H 7 111. RY ( 1) C 5 0.78 1.76 0.033 28. BD ( 1) C 9- C 10 49. BD*( 2) C 3- C 4 0.60 0.62 0.017 28. BD ( 1) C 9- C 10 51. BD*( 1) C 4- C 5 1.33 1.15 0.035 28. BD ( 1) C 9- C 10 52. BD*( 1) C 4- C 9 1.98 1.06 0.041 28. BD ( 1) C 9- C 10 59. BD*( 1) C 9- C 14 2.35 1.15 0.046 28. BD ( 1) C 9- C 10 60. BD*( 1) C 10- C 11 1.94 1.16 0.042 28. BD ( 1) C 9- C 10 61. BD*( 1) C 10- H 19 1.02 1.05 0.029 28. BD ( 1) C 9- C 10 64. BD*( 1) C 11- H 18 1.76 1.05 0.038 28. BD ( 1) C 9- C 10 70. BD*( 1) C 14- H 15 1.87 1.05 0.040 28. BD ( 1) C 9- C 10 102. RY ( 2) C 4 1.26 1.60 0.040 28. BD ( 1) C 9- C 10 153. RY ( 1) C 11 1.04 1.84 0.039 28. BD ( 1) C 9- C 10 154. RY ( 2) C 11 0.88 1.29 0.030 28. BD ( 1) C 9- C 10 183. RY ( 1) C 14 0.59 1.85 0.030 29. BD ( 2) C 9- C 10 48. BD*( 1) C 3- C 4 0.93 0.81 0.025 29. BD ( 2) C 9- C 10 49. BD*( 2) C 3- C 4 9.60 0.28 0.046 29. BD ( 2) C 9- C 10 51. BD*( 1) C 4- C 5 1.41 0.81 0.030 29. BD ( 2) C 9- C 10 63. BD*( 2) C 11- C 12 21.39 0.28 0.069 29. BD ( 2) C 9- C 10 68. BD*( 2) C 13- C 14 19.83 0.28 0.066 29. BD ( 2) C 9- C 10 103. RY ( 3) C 4 0.81 1.32 0.029 29. BD ( 2) C 9- C 10 146. RY ( 4) C 10 0.57 1.25 0.024 29. BD ( 2) C 9- C 10 156. RY ( 4) C 11 1.70 0.95 0.036 29. BD ( 2) C 9- C 10 185. RY ( 3) C 14 0.57 2.14 0.031 29. BD ( 2) C 9- C 10 186. RY ( 4) C 14 1.10 0.98 0.029 30. BD ( 1) C 9- C 14 48. BD*( 1) C 3- C 4 1.32 1.15 0.035 30. BD ( 1) C 9- C 14 49. BD*( 2) C 3- C 4 0.55 0.62 0.017 30. BD ( 1) C 9- C 14 52. BD*( 1) C 4- C 9 1.99 1.06 0.041 30. BD ( 1) C 9- C 14 57. BD*( 1) C 9- C 10 2.33 1.15 0.046 30. BD ( 1) C 9- C 14 61. BD*( 1) C 10- H 19 1.87 1.05 0.040 30. BD ( 1) C 9- C 14 67. BD*( 1) C 13- C 14 1.95 1.16 0.042 30. BD ( 1) C 9- C 14 69. BD*( 1) C 13- H 16 1.76 1.05 0.038 30. BD ( 1) C 9- C 14 70. BD*( 1) C 14- H 15 1.02 1.05 0.029 30. BD ( 1) C 9- C 14 102. RY ( 2) C 4 1.27 1.60 0.040 30. BD ( 1) C 9- C 14 143. RY ( 1) C 10 0.59 1.85 0.030 30. BD ( 1) C 9- C 14 173. RY ( 1) C 13 1.04 1.84 0.039 30. BD ( 1) C 9- C 14 174. RY ( 2) C 13 0.88 1.29 0.030 31. BD ( 1) C 10- C 11 52. BD*( 1) C 4- C 9 2.72 1.06 0.048 31. BD ( 1) C 10- C 11 57. BD*( 1) C 9- C 10 2.11 1.15 0.044 31. BD ( 1) C 10- C 11 61. BD*( 1) C 10- H 19 1.18 1.05 0.031 31. BD ( 1) C 10- C 11 62. BD*( 1) C 11- C 12 1.78 1.16 0.041 31. BD ( 1) C 10- C 11 64. BD*( 1) C 11- H 18 1.08 1.05 0.030 31. BD ( 1) C 10- C 11 66. BD*( 1) C 12- H 17 1.92 1.05 0.040 31. BD ( 1) C 10- C 11 133. RY ( 1) C 9 1.66 1.89 0.050 31. BD ( 1) C 10- C 11 134. RY ( 2) C 9 0.59 1.61 0.027 31. BD ( 1) C 10- C 11 163. RY ( 1) C 12 0.99 1.84 0.038 31. BD ( 1) C 10- C 11 164. RY ( 2) C 12 0.70 1.30 0.027 32. BD ( 1) C 10- H 19 57. BD*( 1) C 9- C 10 0.55 1.05 0.021 32. BD ( 1) C 10- H 19 59. BD*( 1) C 9- C 14 3.47 1.06 0.054 32. BD ( 1) C 10- H 19 60. BD*( 1) C 10- C 11 0.59 1.07 0.022 32. BD ( 1) C 10- H 19 62. BD*( 1) C 11- C 12 3.12 1.06 0.051 32. BD ( 1) C 10- H 19 133. RY ( 1) C 9 1.20 1.79 0.041 32. BD ( 1) C 10- H 19 153. RY ( 1) C 11 0.85 1.75 0.034 33. BD ( 1) C 11- C 12 60. BD*( 1) C 10- C 11 1.79 1.17 0.041 33. BD ( 1) C 11- C 12 61. BD*( 1) C 10- H 19 1.93 1.05 0.040 33. BD ( 1) C 11- C 12 64. BD*( 1) C 11- H 18 1.02 1.05 0.029 33. BD ( 1) C 11- C 12 65. BD*( 1) C 12- C 13 1.57 1.16 0.038 33. BD ( 1) C 11- C 12 66. BD*( 1) C 12- H 17 1.08 1.05 0.030 33. BD ( 1) C 11- C 12 69. BD*( 1) C 13- H 16 1.97 1.05 0.041 33. BD ( 1) C 11- C 12 143. RY ( 1) C 10 1.02 1.86 0.039 33. BD ( 1) C 11- C 12 144. RY ( 2) C 10 0.70 1.40 0.028 33. BD ( 1) C 11- C 12 173. RY ( 1) C 13 1.01 1.85 0.039 33. BD ( 1) C 11- C 12 174. RY ( 2) C 13 0.89 1.30 0.030 34. BD ( 2) C 11- C 12 58. BD*( 2) C 9- C 10 20.11 0.28 0.067 34. BD ( 2) C 11- C 12 68. BD*( 2) C 13- C 14 20.57 0.28 0.068 34. BD ( 2) C 11- C 12 146. RY ( 4) C 10 1.86 1.25 0.043 34. BD ( 2) C 11- C 12 176. RY ( 4) C 13 1.84 0.99 0.038 35. BD ( 1) C 11- H 18 57. BD*( 1) C 9- C 10 3.31 1.06 0.053 35. BD ( 1) C 11- H 18 60. BD*( 1) C 10- C 11 0.54 1.07 0.022 35. BD ( 1) C 11- H 18 65. BD*( 1) C 12- C 13 3.01 1.07 0.051 35. BD ( 1) C 11- H 18 143. RY ( 1) C 10 0.78 1.76 0.033 35. BD ( 1) C 11- H 18 163. RY ( 1) C 12 0.87 1.74 0.035 36. BD ( 1) C 12- C 13 62. BD*( 1) C 11- C 12 1.57 1.16 0.038 36. BD ( 1) C 12- C 13 64. BD*( 1) C 11- H 18 1.97 1.05 0.041 36. BD ( 1) C 12- C 13 66. BD*( 1) C 12- H 17 1.08 1.05 0.030 36. BD ( 1) C 12- C 13 67. BD*( 1) C 13- C 14 1.79 1.17 0.041 36. BD ( 1) C 12- C 13 69. BD*( 1) C 13- H 16 1.02 1.05 0.029 36. BD ( 1) C 12- C 13 70. BD*( 1) C 14- H 15 1.93 1.05 0.040 36. BD ( 1) C 12- C 13 153. RY ( 1) C 11 1.01 1.85 0.039 36. BD ( 1) C 12- C 13 154. RY ( 2) C 11 0.89 1.30 0.030 36. BD ( 1) C 12- C 13 183. RY ( 1) C 14 1.02 1.86 0.039 36. BD ( 1) C 12- C 13 184. RY ( 2) C 14 0.70 1.40 0.028 37. BD ( 1) C 12- H 17 60. BD*( 1) C 10- C 11 3.03 1.07 0.051 37. BD ( 1) C 12- H 17 67. BD*( 1) C 13- C 14 3.03 1.07 0.051 37. BD ( 1) C 12- H 17 153. RY ( 1) C 11 0.75 1.75 0.032 37. BD ( 1) C 12- H 17 173. RY ( 1) C 13 0.75 1.75 0.032 38. BD ( 1) C 13- C 14 52. BD*( 1) C 4- C 9 2.72 1.06 0.048 38. BD ( 1) C 13- C 14 59. BD*( 1) C 9- C 14 2.11 1.15 0.044 38. BD ( 1) C 13- C 14 65. BD*( 1) C 12- C 13 1.78 1.16 0.041 38. BD ( 1) C 13- C 14 66. BD*( 1) C 12- H 17 1.92 1.05 0.040 38. BD ( 1) C 13- C 14 69. BD*( 1) C 13- H 16 1.08 1.05 0.030 38. BD ( 1) C 13- C 14 70. BD*( 1) C 14- H 15 1.18 1.05 0.031 38. BD ( 1) C 13- C 14 133. RY ( 1) C 9 1.65 1.89 0.050 38. BD ( 1) C 13- C 14 134. RY ( 2) C 9 0.60 1.61 0.028 38. BD ( 1) C 13- C 14 163. RY ( 1) C 12 0.99 1.84 0.038 38. BD ( 1) C 13- C 14 164. RY ( 2) C 12 0.70 1.30 0.027 39. BD ( 2) C 13- C 14 58. BD*( 2) C 9- C 10 20.38 0.28 0.068 39. BD ( 2) C 13- C 14 63. BD*( 2) C 11- C 12 19.90 0.28 0.067 39. BD ( 2) C 13- C 14 166. RY ( 4) C 12 1.90 1.02 0.039 40. BD ( 1) C 13- H 16 59. BD*( 1) C 9- C 14 3.31 1.06 0.053 40. BD ( 1) C 13- H 16 62. BD*( 1) C 11- C 12 3.01 1.07 0.051 40. BD ( 1) C 13- H 16 67. BD*( 1) C 13- C 14 0.54 1.07 0.022 40. BD ( 1) C 13- H 16 163. RY ( 1) C 12 0.87 1.74 0.035 40. BD ( 1) C 13- H 16 183. RY ( 1) C 14 0.78 1.76 0.033 41. BD ( 1) C 14- H 15 57. BD*( 1) C 9- C 10 3.46 1.05 0.054 41. BD ( 1) C 14- H 15 59. BD*( 1) C 9- C 14 0.55 1.06 0.021 41. BD ( 1) C 14- H 15 65. BD*( 1) C 12- C 13 3.12 1.06 0.051 41. BD ( 1) C 14- H 15 67. BD*( 1) C 13- C 14 0.59 1.07 0.022 41. BD ( 1) C 14- H 15 133. RY ( 1) C 9 1.20 1.79 0.041 41. BD ( 1) C 14- H 15 173. RY ( 1) C 13 0.85 1.75 0.034 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C12H10) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.18828 2. CR ( 1) C 2 2.00000 -10.18884 3. CR ( 1) C 3 2.00000 -10.18767 4. CR ( 1) C 4 2.00000 -10.19722 5. CR ( 1) C 5 2.00000 -10.18767 6. CR ( 1) C 6 2.00000 -10.18884 7. CR ( 1) C 9 2.00000 -10.19722 8. CR ( 1) C 10 2.00000 -10.18767 9. CR ( 1) C 11 2.00000 -10.18884 10. CR ( 1) C 12 2.00000 -10.18828 11. CR ( 1) C 13 2.00000 -10.18884 12. CR ( 1) C 14 2.00000 -10.18767 13. BD ( 1) C 1- C 2 1.98102 -0.57800 56(v),50(v),46(g),44(g) 45(g),47(g),91(v),121(v) 122(v),92(v) 14. BD ( 2) C 1- C 2 1.65939 -0.23904 54(v),49(v),94(v),124(v) 15. BD ( 1) C 1- C 6 1.98102 -0.57800 47(v),55(v),53(g),42(g) 45(g),56(g),111(v),81(v) 82(v),112(v) 16. BD ( 1) C 1- H 22 1.98401 -0.48142 46(v),53(v),81(v),121(v) 17. BD ( 1) C 2- C 3 1.98007 -0.57833 52(v),48(g),45(v),42(g) 101(v),50(g),47(g),71(v) 72(v),102(v) 18. BD ( 1) C 2- H 21 1.98331 -0.48049 48(v),44(v),71(v),91(v) 46(g) 19. BD ( 1) C 3- C 4 1.97386 -0.57286 51(g),52(g),46(g),55(v) 47(v),59(v),134(v),81(v) 50(g),82(v),58(v),111(v) 20. BD ( 2) C 3- C 4 1.63796 -0.23536 43(v),54(v),58(v),84(v) 59(v),114(v),57(v),135(v) 113(v),94(g) 21. BD ( 1) C 3- H 20 1.98243 -0.47877 51(v),42(v),101(v),81(v) 46(g),48(g) 22. BD ( 1) C 4- C 5 1.97381 -0.57295 48(g),52(g),53(g),50(v) 56(v),57(v),134(v),121(v) 55(g),122(v),91(v),58(v) 23. BD ( 1) C 4- C 9 1.97291 -0.54326 48(g),57(g),51(g),59(g) 53(v),67(v),46(v),60(v) 111(v),183(v),91(v),143(v) 24. BD ( 1) C 5- C 6 1.98008 -0.57833 52(v),51(g),45(v),44(g) 101(v),55(g),56(g),71(v) 72(v),102(v) 25. BD ( 2) C 5- C 6 1.67219 -0.24002 49(v),43(v),74(v) 26. BD ( 1) C 5- H 8 1.98244 -0.47877 48(v),44(v),101(v),121(v) 53(g),51(g) 27. BD ( 1) C 6- H 7 1.98330 -0.48048 51(v),42(v),71(v),111(v) 53(g) 28. BD ( 1) C 9- C 10 1.97386 -0.57286 59(g),52(g),60(g),70(v) 64(v),51(v),102(v),153(v) 61(g),154(v),49(v),183(v) 29. BD ( 2) C 9- C 10 1.63796 -0.23536 63(v),68(v),49(v),156(v) 51(v),186(v),48(v),103(v) 185(v),146(g) 30. BD ( 1) C 9- C 14 1.97381 -0.57295 57(g),52(g),67(g),61(v) 69(v),48(v),102(v),173(v) 70(g),174(v),143(v),49(v) 31. BD ( 1) C 10- C 11 1.98007 -0.57833 52(v),57(g),66(v),62(g) 133(v),61(g),64(g),163(v) 164(v),134(v) 32. BD ( 1) C 10- H 19 1.98243 -0.47877 59(v),62(v),133(v),153(v) 60(g),57(g) 33. BD ( 1) C 11- C 12 1.98102 -0.57800 69(v),61(v),60(g),65(g) 66(g),64(g),143(v),173(v) 174(v),144(v) 34. BD ( 2) C 11- C 12 1.65939 -0.23904 68(v),58(v),146(v),176(v) 35. BD ( 1) C 11- H 18 1.98331 -0.48049 57(v),65(v),163(v),143(v) 60(g) 36. BD ( 1) C 12- C 13 1.98102 -0.57800 64(v),70(v),67(g),62(g) 66(g),69(g),183(v),153(v) 154(v),184(v) 37. BD ( 1) C 12- H 17 1.98401 -0.48142 60(v),67(v),153(v),173(v) 38. BD ( 1) C 13- C 14 1.98008 -0.57833 52(v),59(g),66(v),65(g) 133(v),70(g),69(g),163(v) 164(v),134(v) 39. BD ( 2) C 13- C 14 1.67219 -0.24002 58(v),63(v),166(v) 40. BD ( 1) C 13- H 16 1.98330 -0.48048 59(v),62(v),163(v),183(v) 67(g) 41. BD ( 1) C 14- H 15 1.98244 -0.47877 57(v),65(v),133(v),173(v) 67(g),59(g) ------ non-Lewis ---------------------------------- 42. BD*( 1) C 1- C 2 0.01491 0.58598 43. BD*( 2) C 1- C 2 0.33700 0.04133 44. BD*( 1) C 1- C 6 0.01490 0.58598 45. BD*( 1) C 1- H 22 0.01228 0.47482 46. BD*( 1) C 2- C 3 0.01401 0.59044 47. BD*( 1) C 2- H 21 0.01216 0.47646 48. BD*( 1) C 3- C 4 0.02197 0.57610 49. BD*( 2) C 3- C 4 0.36205 0.04463 50. BD*( 1) C 3- H 20 0.01278 0.47558 51. BD*( 1) C 4- C 5 0.02199 0.57635 52. BD*( 1) C 4- C 9 0.02887 0.48237 53. BD*( 1) C 5- C 6 0.01402 0.59044 54. BD*( 2) C 5- C 6 0.32455 0.04220 55. BD*( 1) C 5- H 8 0.01278 0.47556 56. BD*( 1) C 6- H 7 0.01215 0.47646 57. BD*( 1) C 9- C 10 0.02197 0.57610 58. BD*( 2) C 9- C 10 0.36205 0.04463 59. BD*( 1) C 9- C 14 0.02199 0.57635 60. BD*( 1) C 10- C 11 0.01401 0.59044 61. BD*( 1) C 10- H 19 0.01278 0.47558 62. BD*( 1) C 11- C 12 0.01491 0.58598 63. BD*( 2) C 11- C 12 0.33700 0.04133 64. BD*( 1) C 11- H 18 0.01216 0.47646 65. BD*( 1) C 12- C 13 0.01490 0.58598 66. BD*( 1) C 12- H 17 0.01228 0.47482 67. BD*( 1) C 13- C 14 0.01402 0.59044 68. BD*( 2) C 13- C 14 0.32455 0.04220 69. BD*( 1) C 13- H 16 0.01215 0.47646 70. BD*( 1) C 14- H 15 0.01278 0.47556 71. RY ( 1) C 1 0.00483 1.25841 72. RY ( 2) C 1 0.00186 0.72524 73. RY ( 3) C 1 0.00063 1.87224 74. RY ( 4) C 1 0.00049 0.77888 75. RY ( 5) C 1 0.00011 2.34824 76. RY ( 6) C 1 0.00009 1.21331 77. RY ( 7) C 1 0.00004 4.01151 78. RY ( 8) C 1 0.00000 2.17115 79. RY ( 9) C 1 0.00000 1.72653 80. RY (10) C 1 0.00000 2.34570 81. RY ( 1) C 2 0.00456 1.26800 82. RY ( 2) C 2 0.00235 0.72167 83. RY ( 3) C 2 0.00066 1.95032 84. RY ( 4) C 2 0.00041 0.71936 85. RY ( 5) C 2 0.00014 1.15773 86. RY ( 6) C 2 0.00011 2.26506 87. RY ( 7) C 2 0.00004 4.14906 88. RY ( 8) C 2 0.00000 2.21862 89. RY ( 9) C 2 0.00000 2.00081 90. RY (10) C 2 0.00000 2.03102 91. RY ( 1) C 3 0.00426 1.27726 92. RY ( 2) C 3 0.00200 0.82186 93. RY ( 3) C 3 0.00066 1.64175 94. RY ( 4) C 3 0.00047 1.01258 95. RY ( 5) C 3 0.00018 1.15181 96. RY ( 6) C 3 0.00009 2.45031 97. RY ( 7) C 3 0.00003 3.75289 98. RY ( 8) C 3 0.00002 2.22865 99. RY ( 9) C 3 0.00001 2.04840 100. RY (10) C 3 0.00000 2.30452 101. RY ( 1) C 4 0.00525 1.30669 102. RY ( 2) C 4 0.00446 1.02881 103. RY ( 3) C 4 0.00101 1.08115 104. RY ( 4) C 4 0.00067 1.94642 105. RY ( 5) C 4 0.00040 1.88882 106. RY ( 6) C 4 0.00022 1.28012 107. RY ( 7) C 4 0.00010 2.24795 108. RY ( 8) C 4 0.00006 3.78875 109. RY ( 9) C 4 0.00002 2.60623 110. RY (10) C 4 0.00000 2.33911 111. RY ( 1) C 5 0.00426 1.27727 112. RY ( 2) C 5 0.00200 0.82253 113. RY ( 3) C 5 0.00061 1.90814 114. RY ( 4) C 5 0.00050 0.74585 115. RY ( 5) C 5 0.00018 1.15111 116. RY ( 6) C 5 0.00009 2.45038 117. RY ( 7) C 5 0.00003 3.75285 118. RY ( 8) C 5 0.00002 2.22917 119. RY ( 9) C 5 0.00001 2.04834 120. RY (10) C 5 0.00000 2.30452 121. RY ( 1) C 6 0.00456 1.26803 122. RY ( 2) C 6 0.00235 0.72173 123. RY ( 3) C 6 0.00066 1.91453 124. RY ( 4) C 6 0.00041 0.75489 125. RY ( 5) C 6 0.00014 1.15769 126. RY ( 6) C 6 0.00011 2.26521 127. RY ( 7) C 6 0.00004 4.14897 128. RY ( 8) C 6 0.00000 2.21866 129. RY ( 9) C 6 0.00000 2.00094 130. RY (10) C 6 0.00000 2.03097 131. RY ( 1) H 7 0.00083 0.58113 132. RY ( 1) H 8 0.00100 0.61531 133. RY ( 1) C 9 0.00525 1.30669 134. RY ( 2) C 9 0.00446 1.02881 135. RY ( 3) C 9 0.00101 1.08115 136. RY ( 4) C 9 0.00067 1.94642 137. RY ( 5) C 9 0.00040 1.88882 138. RY ( 6) C 9 0.00022 1.28012 139. RY ( 7) C 9 0.00010 2.24795 140. RY ( 8) C 9 0.00006 3.78875 141. RY ( 9) C 9 0.00002 2.60623 142. RY (10) C 9 0.00000 2.33911 143. RY ( 1) C 10 0.00426 1.27726 144. RY ( 2) C 10 0.00200 0.82186 145. RY ( 3) C 10 0.00066 1.64175 146. RY ( 4) C 10 0.00047 1.01258 147. RY ( 5) C 10 0.00018 1.15181 148. RY ( 6) C 10 0.00009 2.45031 149. RY ( 7) C 10 0.00003 3.75289 150. RY ( 8) C 10 0.00002 2.22865 151. RY ( 9) C 10 0.00001 2.04840 152. RY (10) C 10 0.00000 2.30452 153. RY ( 1) C 11 0.00456 1.26800 154. RY ( 2) C 11 0.00235 0.72167 155. RY ( 3) C 11 0.00066 1.95032 156. RY ( 4) C 11 0.00041 0.71936 157. RY ( 5) C 11 0.00014 1.15773 158. RY ( 6) C 11 0.00011 2.26506 159. RY ( 7) C 11 0.00004 4.14906 160. RY ( 8) C 11 0.00000 2.21862 161. RY ( 9) C 11 0.00000 2.00081 162. RY (10) C 11 0.00000 2.03102 163. RY ( 1) C 12 0.00483 1.25841 164. RY ( 2) C 12 0.00186 0.72524 165. RY ( 3) C 12 0.00063 1.87224 166. RY ( 4) C 12 0.00049 0.77888 167. RY ( 5) C 12 0.00011 2.34824 168. RY ( 6) C 12 0.00009 1.21331 169. RY ( 7) C 12 0.00004 4.01151 170. RY ( 8) C 12 0.00000 2.17115 171. RY ( 9) C 12 0.00000 1.72653 172. RY (10) C 12 0.00000 2.34570 173. RY ( 1) C 13 0.00456 1.26803 174. RY ( 2) C 13 0.00235 0.72173 175. RY ( 3) C 13 0.00066 1.91453 176. RY ( 4) C 13 0.00041 0.75489 177. RY ( 5) C 13 0.00014 1.15769 178. RY ( 6) C 13 0.00011 2.26521 179. RY ( 7) C 13 0.00004 4.14897 180. RY ( 8) C 13 0.00000 2.21866 181. RY ( 9) C 13 0.00000 2.00094 182. RY (10) C 13 0.00000 2.03097 183. RY ( 1) C 14 0.00426 1.27727 184. RY ( 2) C 14 0.00200 0.82253 185. RY ( 3) C 14 0.00061 1.90814 186. RY ( 4) C 14 0.00050 0.74585 187. RY ( 5) C 14 0.00018 1.15111 188. RY ( 6) C 14 0.00009 2.45038 189. RY ( 7) C 14 0.00003 3.75285 190. RY ( 8) C 14 0.00002 2.22917 191. RY ( 9) C 14 0.00001 2.04834 192. RY (10) C 14 0.00000 2.30452 193. RY ( 1) H 15 0.00100 0.61531 194. RY ( 1) H 16 0.00083 0.58113 195. RY ( 1) H 17 0.00079 0.58341 196. RY ( 1) H 18 0.00083 0.58113 197. RY ( 1) H 19 0.00100 0.61531 198. RY ( 1) H 20 0.00100 0.61531 199. RY ( 1) H 21 0.00083 0.58113 200. RY ( 1) H 22 0.00079 0.58341 ------------------------------- Total Lewis 79.48264 ( 96.9300%) Valence non-Lewis 2.40400 ( 2.9317%) Rydberg non-Lewis 0.11336 ( 0.1382%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND D 1 2 S 1 6 S 1 22 S 2 3 S 2 21 D 3 4 S 3 20 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 D 9 10 S 9 14 S 10 11 S 10 19 D 11 12 S 11 18 S 12 13 S 12 17 D 13 14 S 13 16 S 14 15 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 4078229 words of 99867276 available 206 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 76 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.41 above minimum (rhomin=2.51736) Initial loops searched 206 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Reference 1: rho*=2.51736, f(w)=0.97951 converged after 71 iterations Reference 2: rho*=2.51736, f(w)=0.97952 converged after 75 iterations Reference 3: rho*=2.51736, f(w)=0.97952 converged after 75 iterations Reference 4: rho*=2.51736, f(w)=0.97951 converged after 71 iterations Multi-ref( 4): D(W)=0.03296, F(W)=0.38470 converged after 214 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.25000 2.51736 0.08440 0.97951 0.98708 0.98708 2 0.25000 2.51736 0.08440 0.97952 0.98709 0.98709 3 0.25000 2.51736 0.08440 0.97952 0.98709 0.98709 4 0.25001 2.51736 0.08440 0.97951 0.98708 0.98708 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 9. C 0 0 0 1 0 0 0 0 0 1 0 0 0 2 0 0 0 10. C 0 0 0 0 0 0 0 0 1 0 2 0 0 0 0 0 0 11. C 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 12. C 0 0 0 0 0 0 0 0 0 0 1 0 2 0 0 0 1 13. C 0 0 0 0 0 0 0 0 0 0 0 2 0 1 0 1 0 14. C 0 0 0 0 0 0 0 0 2 0 0 0 1 0 1 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 17. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 19. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 20. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 ---- --- --- --- --- --- 1. C 0 0 0 0 1 2. C 0 0 0 1 0 3. C 0 0 1 0 0 4. C 0 0 0 0 0 5. C 0 0 0 0 0 6. C 0 0 0 0 0 7. H 0 0 0 0 0 8. H 0 0 0 0 0 9. C 0 0 0 0 0 10. C 0 1 0 0 0 11. C 1 0 0 0 0 12. C 0 0 0 0 0 13. C 0 0 0 0 0 14. C 0 0 0 0 0 15. H 0 0 0 0 0 16. H 0 0 0 0 0 17. H 0 0 0 0 0 18. H 0 0 0 0 0 19. H 0 0 0 0 0 20. H 0 0 0 0 0 21. H 0 0 0 0 0 22. H 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 16.89 2* 16.89 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14 3* 16.89 C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14 4* 16.89 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 5 0.73 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14, C 1 6 0.73 ( C 9- C 14), ( C 12- C 13), C 13- C 14, C 12 7 0.73 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 8 0.73 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 9- C 14), ( C 12- C 13), C 13- C 14, C 12 9 0.70 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14, C 4 10 0.70 ( C 9- C 14), ( C 12- C 13), C 13- C 14, C 9 11 0.70 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 12 0.70 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 9- C 14), ( C 12- C 13), C 13- C 14, C 9 13 0.35 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14, C 6 14 0.35 C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11 15 0.35 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 16 0.35 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13 17 0.35 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14, C 2 18 0.35 ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13 19 0.35 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 20 0.35 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11 21 0.26 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14, C 5 22 0.26 ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 10 23 0.26 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 24 0.26 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 14 25 0.26 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14, C 3 26 0.26 C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 14 27 0.26 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 28 0.26 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 10 29 0.23 ( C 4- C 5), C 4- C 9, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14, C 10 30 0.23 ( C 4- C 5), C 4- C 9, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14, C 5 31 0.23 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 9- C 14), C 14 32 0.23 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 9- C 14), C 3 33 0.18 ( C 4- C 5), C 4- C 9, ( C 9- C 14), C 14 34 0.18 ( C 4- C 5), C 4- C 9, ( C 9- C 14), C 5 35 0.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14, C 10 36 0.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14, C 3 37 0.10 ( C 1- C 2), C 2- C 3, ( C 3- H 20), C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14, C 1 38 0.10 ( C 1- C 6), C 5- C 6, ( C 5- H 8), C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14, C 1 39 0.10 C 9- C 10, ( C 9- C 14), ( C 10- H 19), ( C 12- C 13), C 13- C 14, C 12 40 0.10 C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( C 12- C 13), C 13- C 14, C 13- C 14, ( C 14- H 15), C 12 41 0.10 ( C 1- C 6), C 3- C 4, ( C 3- H 20), ( C 4- C 5), C 5- C 6, C 1 42 0.10 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 8), C 1 43 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 10- C 11, ( C 10- H 19), ( C 11- C 12), C 12 44 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 12- C 13), C 13- C 14, ( C 14- H 15), C 12 45 0.10 ( C 1- C 2), C 2- C 3, ( C 3- H 20), C 1 46 0.10 ( C 1- C 6), C 5- C 6, ( C 5- H 8), C 1 47 0.10 C 10- C 11, ( C 10- H 19), ( C 11- C 12), C 12 48 0.10 ( C 12- C 13), C 13- C 14, ( C 14- H 15), C 12 49 0.10 ( C 1- C 6), C 3- C 4, ( C 3- H 20), ( C 4- C 5), C 5- C 6, C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14, C 1 50 0.10 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 8), C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13- C 14, C 1 51 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 9- C 10, ( C 9- C 14), ( C 10- H 19), ( C 12- C 13), C 13- C 14, C 12 52 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( C 12- C 13), C 13- C 14, C 13- C 14, ( C 14- H 15), C 12 53-448 18.57 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0270 1.4800 0.0000 0.0000 0.0000 1.4800 0.0000 0.0000 0.0000 c --- 1.4621 0.0000 0.0000 0.0000 1.4621 0.0000 0.0000 0.0000 i --- 0.0179 0.0000 0.0000 0.0000 0.0179 0.0000 0.0000 0.0000 2. C t 1.4800 0.0199 1.4963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4621 --- 1.4672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0179 --- 0.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4963 0.0275 1.4628 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4672 --- 1.4202 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0291 --- 0.0426 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4628 0.0402 1.4628 0.0000 0.0000 0.0000 0.9935 c 0.0000 0.0000 1.4202 --- 1.4202 0.0000 0.0000 0.0000 0.9729 i 0.0000 0.0000 0.0426 --- 0.0426 0.0000 0.0000 0.0000 0.0207 5. C t 0.0000 0.0000 0.0000 1.4628 0.0275 1.4963 0.0000 0.9848 0.0000 c 0.0000 0.0000 0.0000 1.4202 --- 1.4672 0.0000 0.7466 0.0000 i 0.0000 0.0000 0.0000 0.0426 --- 0.0291 0.0000 0.2381 0.0000 6. C t 1.4800 0.0000 0.0000 0.0000 1.4963 0.0199 0.9854 0.0000 0.0000 c 1.4621 0.0000 0.0000 0.0000 1.4672 --- 0.7474 0.0000 0.0000 i 0.0179 0.0000 0.0000 0.0000 0.0291 --- 0.2380 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9854 0.0072 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7474 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2380 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9848 0.0000 0.0000 0.0075 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7466 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2381 0.0000 0.0000 --- 0.0000 9. C t 0.0000 0.0000 0.0000 0.9935 0.0000 0.0000 0.0000 0.0000 0.0402 c 0.0000 0.0000 0.0000 0.9729 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0207 0.0000 0.0000 0.0000 0.0000 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4628 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4202 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4628 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4202 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.9854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 1.4628 0.0000 0.0000 0.0000 1.4628 0.0000 0.0000 0.0000 0.0000 c 1.4202 0.0000 0.0000 0.0000 1.4202 0.0000 0.0000 0.0000 0.0000 i 0.0426 0.0000 0.0000 0.0000 0.0426 0.0000 0.0000 0.0000 0.0000 10. C t 0.0275 1.4963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.4672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 1.4963 0.0199 1.4800 0.0000 0.0000 0.0000 0.0000 0.0000 0.9854 c 1.4672 --- 1.4621 0.0000 0.0000 0.0000 0.0000 0.0000 0.7474 i 0.0291 --- 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.2380 12. C t 0.0000 1.4800 0.0270 1.4800 0.0000 0.0000 0.0000 0.9859 0.0000 c 0.0000 1.4621 --- 1.4621 0.0000 0.0000 0.0000 0.7480 0.0000 i 0.0000 0.0179 --- 0.0179 0.0000 0.0000 0.0000 0.2379 0.0000 13. C t 0.0000 0.0000 1.4800 0.0199 1.4963 0.0000 0.9854 0.0000 0.0000 c 0.0000 0.0000 1.4621 --- 1.4672 0.0000 0.7474 0.0000 0.0000 i 0.0000 0.0000 0.0179 --- 0.0291 0.0000 0.2380 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 1.4963 0.0275 0.9848 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4672 --- 0.7466 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0291 --- 0.2381 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.9848 0.0075 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7466 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2381 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.9854 0.0000 0.0000 0.0072 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7474 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2380 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.9859 0.0000 0.0000 0.0000 0.0000 0.0073 0.0000 c 0.0000 0.0000 0.7480 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.2379 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.9854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 c 0.0000 0.7474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.2380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 ---- ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9859 c 0.0000 0.0000 0.0000 0.7480 i 0.0000 0.0000 0.0000 0.2379 2. C t 0.0000 0.0000 0.9854 0.0000 c 0.0000 0.0000 0.7474 0.0000 i 0.0000 0.0000 0.2380 0.0000 3. C t 0.0000 0.9848 0.0000 0.0000 c 0.0000 0.7466 0.0000 0.0000 i 0.0000 0.2381 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. C t 0.9848 0.0000 0.0000 0.0000 c 0.7466 0.0000 0.0000 0.0000 i 0.2381 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 19. H t 0.0075 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 20. H t 0.0000 0.0075 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 21. H t 0.0000 0.0000 0.0072 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 22. H t 0.0000 0.0000 0.0000 0.0073 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9458 3.6721 0.2737 2. C 3.9617 3.6767 0.2850 3. C 3.9439 3.6341 0.3098 4. C 3.9192 3.8133 0.1059 5. C 3.9439 3.6341 0.3098 6. C 3.9617 3.6767 0.2850 7. H 0.9854 0.7474 0.2380 8. H 0.9848 0.7466 0.2381 9. C 3.9192 3.8133 0.1059 10. C 3.9439 3.6341 0.3098 11. C 3.9617 3.6767 0.2850 12. C 3.9458 3.6721 0.2737 13. C 3.9617 3.6767 0.2850 14. C 3.9439 3.6341 0.3098 15. H 0.9848 0.7466 0.2381 16. H 0.9854 0.7474 0.2380 17. H 0.9859 0.7480 0.2379 18. H 0.9854 0.7474 0.2380 19. H 0.9848 0.7466 0.2381 20. H 0.9848 0.7466 0.2381 21. H 0.9854 0.7474 0.2380 22. H 0.9859 0.7480 0.2379 $NRTSTR STR ! Wgt = 16.89% BOND S 1 2 D 1 6 S 1 22 D 2 3 S 2 21 S 3 4 S 3 20 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 S 9 10 D 9 14 D 10 11 S 10 19 S 11 12 S 11 18 D 12 13 S 12 17 S 13 14 S 13 16 S 14 15 END END STR ! Wgt = 16.89% BOND D 1 2 S 1 6 S 1 22 S 2 3 S 2 21 D 3 4 S 3 20 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 D 9 10 S 9 14 S 10 11 S 10 19 D 11 12 S 11 18 S 12 13 S 12 17 D 13 14 S 13 16 S 14 15 END END STR ! Wgt = 16.89% BOND S 1 2 D 1 6 S 1 22 D 2 3 S 2 21 S 3 4 S 3 20 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 D 9 10 S 9 14 S 10 11 S 10 19 D 11 12 S 11 18 S 12 13 S 12 17 D 13 14 S 13 16 S 14 15 END END STR ! Wgt = 16.89% BOND D 1 2 S 1 6 S 1 22 S 2 3 S 2 21 D 3 4 S 3 20 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 S 9 10 D 9 14 D 10 11 S 10 19 S 11 12 S 11 18 D 12 13 S 12 17 S 13 14 S 13 16 S 14 15 END END $END Maximum scratch memory used by NBO was 4228608 words Maximum scratch memory used by G09NBO was 223150 words Read Unf file /scratch/webmo-13362/102928/Gau-383.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C12H10 biphenyl NAtoms= 22 NBasis= 200 NBsUse= 200 ICharg= 0 Multip= 1 NE= 82 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 22 LenBuf= 4000 N= 22 0 0 0 0 Recovered energy= -463.306078148 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-31G(d)\C12H10\BESSELMAN\04-Apr-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C12H10 biphenyl\\0,1\C\C,1,1.396057071\C,2,1.394120211,1,120.258578\C ,3,1.405242612,2,120.9780335,1,-0.05428848,0\C,4,1.405242612,3,118.086 6901,2,0.02706169,0\C,5,1.394120211,4,120.9780335,3,0.02706169,0\H,6,1 .086962032,5,119.6394229,4,-179.5041541,0\H,5,1.086523456,4,119.381080 6,3,-178.3669562,0\C,4,1.485804,3,120.9566549,2,-179.9729383,0\C,9,1.4 05242612,4,120.9566549,3,38.40825273,0\C,10,1.394120211,9,120.9780335, 4,-179.9729383,0\C,11,1.396057071,10,120.258578,9,-0.05428848,0\C,12,1 .396057071,11,119.440054,10,0.02684973,0\C,13,1.394120211,12,120.25857 8,11,0.02684973,0\H,14,1.086523456,13,119.6215422,12,178.3359103,0\H,1 3,1.086962032,12,120.0997073,11,179.4741712,0\H,12,1.086667,11,120.279 973,10,-179.9731503,0\H,11,1.086962032,10,119.6394229,9,-179.5041541,0 \H,10,1.086523456,9,119.3810806,14,-178.3669562,0\H,3,1.086523456,2,11 9.6215422,1,178.3359103,0\H,2,1.086962032,1,120.0997073,6,179.4741712, 0\H,1,1.086667,2,120.279973,3,-179.9731503,0\\Version=EM64L-G09RevD.01 \State=1-A\HF=-463.3060781\RMSD=5.969e-09\Dipole=0.,0.,0.\Quadrupole=2 .9536105,-4.8373496,1.8837391,1.2266728,0.9458005,-2.1075797\PG=D02 [C 2(H1C1C1.C1C1H1),X(C8H8)]\\@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 4 minutes 17.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 4 19:42:14 2017.