Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147312/Gau-2844699.inp" -scrdir="/scratch/webmo-1704971/147312/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2844700. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Sep-2024 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------- C9H11 1-propylbenzyl radical Cs ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 H 2 B13 3 A12 4 D11 0 C 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 15 B16 1 A15 2 D14 0 H 15 B17 1 A16 2 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.50034 B2 1.41577 B3 1.42575 B4 1.38579 B5 1.40235 B6 1.40092 B7 1.42542 B8 1.08597 B9 1.08728 B10 1.08633 B11 1.08716 B12 1.08771 B13 1.08896 B14 1.53315 B15 1.09521 B16 1.09639 B17 1.09639 B18 1.10255 B19 1.10255 A1 125.224 A2 120.30899 A3 121.39794 A4 120.40361 A5 119.39327 A6 117.06115 A7 119.37876 A8 119.53455 A9 120.30566 A10 119.89484 A11 119.99824 A12 117.34101 A13 113.13514 A14 111.21162 A15 111.03229 A16 111.03229 A17 110.01919 A18 110.01919 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 0. D12 180. D13 180. D14 -59.90086 D15 59.90086 D16 -57.51391 D17 57.51391 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 1.500338 3 6 0 1.156550 0.000000 2.316920 4 6 0 1.034395 0.000000 3.737426 5 6 0 2.151059 0.000000 4.558086 6 6 0 3.439204 0.000000 4.003764 7 6 0 3.588311 0.000000 2.610801 8 6 0 2.476813 0.000000 1.779578 9 1 0 2.613536 0.000000 0.702245 10 1 0 4.584082 0.000000 2.174210 11 1 0 4.313466 0.000000 4.648582 12 1 0 2.025889 0.000000 5.638017 13 1 0 0.038331 0.000000 4.174435 14 1 0 -0.966487 0.000000 2.002066 15 6 0 -1.409851 0.000000 -0.602375 16 1 0 -1.373090 0.000000 -1.696968 17 1 0 -1.973335 -0.885359 -0.285041 18 1 0 -1.973335 0.885359 -0.285041 19 1 0 0.556394 0.873832 -0.377442 20 1 0 0.556394 -0.873832 -0.377442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500338 0.000000 3 C 2.589542 1.415774 0.000000 4 C 3.877928 2.464658 1.425748 0.000000 5 C 5.040159 3.738567 2.451912 1.385793 0.000000 6 C 5.278092 4.253854 2.838301 2.419513 1.402352 7 C 4.437596 3.756209 2.449454 2.791374 2.420250 8 C 3.049837 2.492505 1.425423 2.431818 2.797538 9 H 2.706237 2.732676 2.174852 3.421404 3.883477 10 H 5.073559 4.633348 3.430501 3.878649 3.406239 11 H 6.341554 5.340171 3.924635 3.403309 2.164299 12 H 5.990948 4.607018 3.432992 2.143666 1.087160 13 H 4.174611 2.674373 2.168128 1.087714 2.147280 14 H 2.223143 1.088957 2.146257 2.648585 4.031418 15 C 1.533145 2.531616 3.886991 4.980784 6.269803 16 H 2.182905 3.479675 4.744510 5.943788 7.179507 17 H 2.181550 2.804548 4.165363 5.100053 6.422645 18 H 2.181550 2.804548 4.165363 5.100053 6.422645 19 H 1.102551 2.144577 2.895402 4.233698 5.259845 20 H 1.102551 2.144577 2.895402 4.233698 5.259845 6 7 8 9 10 6 C 0.000000 7 C 1.400921 0.000000 8 C 2.423469 1.387933 0.000000 9 H 3.403198 2.143076 1.085974 0.000000 10 H 2.158243 1.087277 2.143902 2.459621 0.000000 11 H 1.086335 2.162961 3.406534 4.296899 2.489127 12 H 2.160611 3.406640 3.884698 4.970631 4.306078 13 H 3.405153 3.879087 3.417827 4.322937 4.966363 14 H 4.839102 4.595296 3.450481 3.808687 5.553238 15 C 6.688038 5.941895 4.558493 4.229618 6.605804 16 H 7.460329 6.570568 5.187304 4.652892 7.104499 17 H 6.962277 6.332588 4.985011 4.774723 7.059143 18 H 6.962277 6.332588 4.985011 4.774723 7.059143 19 H 5.316873 4.345768 3.017338 2.482164 4.847347 20 H 5.316873 4.345768 3.017338 2.482164 4.847347 11 12 13 14 15 11 H 0.000000 12 H 2.492386 0.000000 13 H 4.301348 2.468291 0.000000 14 H 5.906094 4.708976 2.393501 0.000000 15 C 7.767168 7.123678 4.991507 2.641908 0.000000 16 H 8.520734 8.084247 6.038665 3.721313 1.095210 17 H 8.040420 7.201407 4.971679 2.651125 1.096392 18 H 8.040420 7.201407 4.971679 2.651125 1.096392 19 H 6.335620 6.253698 4.663856 2.957161 2.163399 20 H 6.335620 6.253698 4.663856 2.957161 2.163399 16 17 18 19 20 16 H 0.000000 17 H 1.771353 0.000000 18 H 1.771353 1.770718 0.000000 19 H 2.495524 3.082664 2.531442 0.000000 20 H 2.495524 2.531442 3.082664 1.747664 0.000000 Stoichiometry C9H11(2) Framework group CS[SG(C9H7),X(H4)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.104663 -1.250233 0.000000 2 6 0 -1.404029 0.076464 0.000000 3 6 0 -0.000000 0.258449 -0.000000 4 6 0 0.555336 1.571598 -0.000000 5 6 0 1.925999 1.775815 -0.000000 6 6 0 2.806202 0.684104 -0.000000 7 6 0 2.287560 -0.617276 -0.000000 8 6 0 0.916533 -0.833246 -0.000000 9 1 0 0.534334 -1.849742 -0.000000 10 1 0 2.964205 -1.468348 -0.000000 11 1 0 3.880401 0.846028 -0.000000 12 1 0 2.319626 2.789213 -0.000000 13 1 0 -0.121373 2.423177 -0.000000 14 1 0 -2.024361 0.971459 0.000000 15 6 0 -3.632645 -1.124514 0.000000 16 1 0 -4.111296 -2.109592 0.000000 17 1 0 -3.982725 -0.580769 0.885359 18 1 0 -3.982725 -0.580769 -0.885359 19 1 0 -1.788922 -1.843819 -0.873832 20 1 0 -1.788922 -1.843819 0.873832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7859381 0.8508333 0.7289054 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 397.2898980791 Hartrees. NAtoms= 20 NActive= 20 NUniq= 18 SFac= 1.23D+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= 157 RedAO= T EigKep= 4.77D-04 NBF= 117 40 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 117 40 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 2-A". Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.546627156 A.U. after 19 cycles NFock= 19 Conv=0.35D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7798 S= 0.5148 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7798, after 0.7506 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -10.19133 -10.19031 -10.18865 -10.18608 -10.18585 Alpha occ. eigenvalues -- -10.18526 -10.18445 -10.18383 -10.17722 -0.85064 Alpha occ. eigenvalues -- -0.79501 -0.74615 -0.73980 -0.67030 -0.61415 Alpha occ. eigenvalues -- -0.59312 -0.55916 -0.50727 -0.46242 -0.44931 Alpha occ. eigenvalues -- -0.44872 -0.42679 -0.41512 -0.39563 -0.37177 Alpha occ. eigenvalues -- -0.36905 -0.35324 -0.34990 -0.33900 -0.32600 Alpha occ. eigenvalues -- -0.27523 -0.25092 -0.16906 Alpha virt. eigenvalues -- 0.00421 0.02721 0.09841 0.10451 0.12028 Alpha virt. eigenvalues -- 0.14438 0.15535 0.15967 0.16675 0.16694 Alpha virt. eigenvalues -- 0.17395 0.18837 0.20265 0.20640 0.24680 Alpha virt. eigenvalues -- 0.25579 0.28698 0.31066 0.33690 0.35939 Alpha virt. eigenvalues -- 0.37600 0.46331 0.51523 0.52018 0.53836 Alpha virt. eigenvalues -- 0.54456 0.55669 0.56639 0.57758 0.58196 Alpha virt. eigenvalues -- 0.59671 0.59801 0.60433 0.62132 0.62483 Alpha virt. eigenvalues -- 0.63611 0.64449 0.65841 0.67992 0.71144 Alpha virt. eigenvalues -- 0.77262 0.78283 0.78480 0.83241 0.83663 Alpha virt. eigenvalues -- 0.84113 0.85092 0.87026 0.87710 0.90426 Alpha virt. eigenvalues -- 0.90915 0.91333 0.92885 0.94499 0.94736 Alpha virt. eigenvalues -- 0.97207 0.98613 1.01500 1.03489 1.08965 Alpha virt. eigenvalues -- 1.11562 1.16907 1.17871 1.25971 1.26353 Alpha virt. eigenvalues -- 1.28637 1.33853 1.37683 1.42279 1.44617 Alpha virt. eigenvalues -- 1.45239 1.46746 1.49301 1.49879 1.51669 Alpha virt. eigenvalues -- 1.57648 1.73052 1.77172 1.80412 1.83947 Alpha virt. eigenvalues -- 1.88717 1.90067 1.90393 1.91578 1.92981 Alpha virt. eigenvalues -- 1.97798 1.99939 2.01646 2.04982 2.07639 Alpha virt. eigenvalues -- 2.08027 2.14256 2.15338 2.16946 2.21215 Alpha virt. eigenvalues -- 2.27387 2.28214 2.30124 2.32100 2.34030 Alpha virt. eigenvalues -- 2.34241 2.48779 2.49534 2.56981 2.58886 Alpha virt. eigenvalues -- 2.62560 2.63899 2.65003 2.74076 2.75818 Alpha virt. eigenvalues -- 2.77121 2.86784 2.95043 3.14564 3.41017 Alpha virt. eigenvalues -- 4.08089 4.10467 4.12467 4.16501 4.20989 Alpha virt. eigenvalues -- 4.33170 4.36751 4.48784 4.71590 Beta occ. eigenvalues -- -10.19276 -10.18936 -10.18622 -10.18551 -10.18269 Beta occ. eigenvalues -- -10.18255 -10.18200 -10.18097 -10.17718 -0.84648 Beta occ. eigenvalues -- -0.78672 -0.74377 -0.73705 -0.65884 -0.61094 Beta occ. eigenvalues -- -0.59116 -0.55285 -0.50396 -0.45944 -0.44710 Beta occ. eigenvalues -- -0.44278 -0.42543 -0.41438 -0.39301 -0.36675 Beta occ. eigenvalues -- -0.36205 -0.35127 -0.34472 -0.33671 -0.32431 Beta occ. eigenvalues -- -0.25553 -0.24233 Beta virt. eigenvalues -- -0.06936 0.01185 0.04829 0.09957 0.10548 Beta virt. eigenvalues -- 0.12318 0.14607 0.15702 0.16126 0.16878 Beta virt. eigenvalues -- 0.17502 0.17533 0.19001 0.20837 0.20870 Beta virt. eigenvalues -- 0.25331 0.25743 0.28972 0.31105 0.33818 Beta virt. eigenvalues -- 0.36145 0.38257 0.46423 0.51719 0.53181 Beta virt. eigenvalues -- 0.54138 0.55244 0.55810 0.56920 0.58598 Beta virt. eigenvalues -- 0.59544 0.59840 0.60354 0.60865 0.62152 Beta virt. eigenvalues -- 0.62766 0.63976 0.65857 0.66734 0.68157 Beta virt. eigenvalues -- 0.71471 0.77638 0.79071 0.79082 0.83528 Beta virt. eigenvalues -- 0.83955 0.84311 0.85285 0.87141 0.88013 Beta virt. eigenvalues -- 0.90826 0.91235 0.91503 0.93038 0.94841 Beta virt. eigenvalues -- 0.94957 0.97295 0.98857 1.02301 1.03775 Beta virt. eigenvalues -- 1.09338 1.11754 1.17158 1.18096 1.26397 Beta virt. eigenvalues -- 1.26520 1.29005 1.35233 1.37834 1.43324 Beta virt. eigenvalues -- 1.45453 1.45481 1.46937 1.49895 1.50584 Beta virt. eigenvalues -- 1.52146 1.57799 1.73421 1.77823 1.80615 Beta virt. eigenvalues -- 1.84885 1.89077 1.90688 1.91635 1.93359 Beta virt. eigenvalues -- 1.93748 1.97814 2.00436 2.02448 2.05346 Beta virt. eigenvalues -- 2.08204 2.09147 2.14788 2.15868 2.16982 Beta virt. eigenvalues -- 2.21714 2.27944 2.28599 2.30412 2.32542 Beta virt. eigenvalues -- 2.34575 2.35528 2.49557 2.51088 2.57316 Beta virt. eigenvalues -- 2.59202 2.63166 2.64407 2.65511 2.74371 Beta virt. eigenvalues -- 2.75941 2.77330 2.86964 2.95497 3.14783 Beta virt. eigenvalues -- 3.41143 4.08519 4.11070 4.12680 4.17077 Beta virt. eigenvalues -- 4.21891 4.33392 4.36854 4.49260 4.71933 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19133 -10.19031 -10.18865 -10.18608 -10.18585 1 1 C 1S 0.04663 -0.01893 0.99176 -0.00001 -0.00012 2 2S 0.00210 -0.00082 0.05012 0.00001 -0.00004 3 2PX -0.00005 -0.00002 0.00000 -0.00001 -0.00002 4 2PY -0.00025 0.00003 0.00005 -0.00001 -0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00294 -0.00182 -0.02119 -0.00011 0.00020 7 3PX 0.00119 -0.00057 0.00012 -0.00002 0.00029 8 3PY 0.00201 -0.00075 -0.00170 -0.00003 0.00005 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00056 0.00024 -0.00892 -0.00001 -0.00001 11 4YY -0.00077 0.00034 -0.00889 -0.00001 -0.00003 12 4ZZ -0.00047 0.00020 -0.00877 -0.00001 -0.00001 13 4XY -0.00007 0.00001 -0.00004 -0.00001 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.96240 -0.23791 -0.05005 0.00045 0.00252 17 2S 0.04902 -0.01256 -0.00291 -0.00006 0.00003 18 2PX 0.00002 -0.00043 0.00011 0.00004 0.00006 19 2PY -0.00010 0.00001 0.00020 0.00001 -0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01391 0.00837 0.00766 0.00167 0.00113 22 3PX -0.00097 0.00231 -0.00111 0.00078 0.00058 23 3PY 0.00190 -0.00082 -0.00303 -0.00001 0.00016 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00960 0.00186 0.00032 0.00005 0.00009 26 4YY -0.00963 0.00213 0.00013 0.00001 0.00002 27 4ZZ -0.00928 0.00213 0.00030 -0.00002 -0.00005 28 4XY 0.00000 -0.00005 -0.00014 0.00001 0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.23794 0.96179 0.00722 -0.00921 -0.04634 32 2S 0.01133 0.04800 0.00046 -0.00075 -0.00280 33 2PX 0.00034 -0.00003 -0.00002 -0.00013 -0.00018 34 2PY 0.00011 -0.00003 0.00001 -0.00004 -0.00030 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00171 -0.02028 -0.00183 0.00380 0.00789 37 3PX -0.00208 -0.00103 0.00093 0.00350 0.00415 38 3PY -0.00234 0.00084 0.00093 0.00072 0.00239 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00251 -0.00855 0.00000 0.00001 0.00017 41 4YY -0.00240 -0.00865 -0.00004 0.00005 0.00001 42 4ZZ -0.00245 -0.00902 -0.00004 -0.00002 0.00025 43 4XY -0.00002 -0.00000 -0.00005 -0.00001 -0.00005 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00900 0.04723 0.00059 0.13601 0.97087 47 2S 0.00025 0.00195 0.00000 0.00689 0.04904 48 2PX 0.00005 0.00008 0.00005 -0.00007 0.00009 49 2PY 0.00004 0.00033 0.00004 -0.00002 -0.00019 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00163 0.00577 -0.00081 -0.00567 -0.01800 52 3PX -0.00071 0.00051 -0.00099 -0.00146 -0.00235 53 3PY -0.00080 -0.00276 -0.00016 0.00225 0.00369 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00012 -0.00072 -0.00005 -0.00124 -0.00919 56 4YY -0.00012 -0.00094 0.00001 -0.00131 -0.00928 57 4ZZ -0.00016 -0.00062 -0.00003 -0.00130 -0.00933 58 4XY 0.00000 -0.00013 0.00001 -0.00001 0.00007 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00032 0.00218 -0.00003 0.13285 0.12823 62 2S -0.00006 0.00019 -0.00006 0.00592 0.00582 63 2PX 0.00002 0.00003 -0.00001 -0.00012 0.00032 64 2PY 0.00000 0.00000 -0.00002 0.00027 0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00041 -0.00290 0.00124 0.00704 0.00536 67 3PX -0.00036 0.00057 -0.00052 -0.00023 -0.00269 68 3PY -0.00011 0.00179 -0.00018 -0.00407 -0.00237 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00001 0.00004 0.00003 -0.00160 -0.00154 71 4YY 0.00001 0.00001 -0.00001 -0.00153 -0.00136 72 4ZZ -0.00003 0.00001 -0.00002 -0.00151 -0.00141 73 4XY 0.00002 0.00002 -0.00000 0.00012 -0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00003 -0.00051 0.00002 0.95541 -0.14672 77 2S -0.00002 -0.00023 0.00003 0.04814 -0.00734 78 2PX 0.00003 0.00002 -0.00001 -0.00015 0.00009 79 2PY 0.00002 -0.00000 0.00000 -0.00001 -0.00008 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00037 0.00320 -0.00027 -0.01698 -0.00079 82 3PX 0.00016 -0.00181 0.00049 0.00412 0.00137 83 3PY 0.00021 -0.00038 0.00000 0.00054 0.00048 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00000 -0.00001 -0.00000 -0.00918 0.00144 86 4YY -0.00000 0.00001 0.00000 -0.00913 0.00138 87 4ZZ -0.00002 -0.00007 0.00001 -0.00922 0.00143 88 4XY -0.00001 0.00000 0.00000 -0.00001 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00028 0.00212 -0.00010 0.18265 -0.04181 92 2S -0.00011 0.00020 -0.00010 0.00843 -0.00221 93 2PX -0.00000 0.00004 -0.00001 -0.00007 0.00002 94 2PY -0.00003 0.00002 0.00001 -0.00029 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00069 -0.00298 0.00144 0.00589 0.00280 97 3PX -0.00037 0.00100 -0.00082 -0.00116 -0.00111 98 3PY 0.00064 -0.00186 0.00004 0.00366 0.00120 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00004 0.00004 0.00004 -0.00196 0.00043 101 4YY -0.00000 0.00000 -0.00001 -0.00204 0.00046 102 4ZZ -0.00004 0.00002 -0.00004 -0.00198 0.00035 103 4XY -0.00002 -0.00001 0.00001 -0.00010 0.00003 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00809 0.04127 0.00028 0.05380 -0.03201 107 2S 0.00032 0.00160 0.00005 0.00272 -0.00152 108 2PX 0.00013 0.00016 0.00006 -0.00010 0.00003 109 2PY -0.00004 -0.00029 0.00003 -0.00003 -0.00003 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00076 0.00691 -0.00034 -0.00410 -0.00311 112 3PX 0.00010 -0.00090 -0.00140 -0.00060 -0.00080 113 3PY -0.00060 0.00336 -0.00027 -0.00231 -0.00200 114 3PZ 0.00000 0.00000 0.00000 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-0.00001 144 4ZZ 0.00502 0.00251 0.00251 -0.00001 145 4XY 0.00765 0.00378 0.00388 -0.00010 146 4XZ 0.00616 0.00306 0.00310 -0.00005 147 4YZ 0.00756 0.00381 0.00375 0.00006 148 16 H 1S 0.52709 0.26330 0.26379 -0.00049 149 2S 0.32816 0.16384 0.16432 -0.00048 150 17 H 1S 0.52639 0.26307 0.26332 -0.00025 151 2S 0.32502 0.16283 0.16219 0.00063 152 18 H 1S 0.52639 0.26307 0.26332 -0.00025 153 2S 0.32502 0.16283 0.16219 0.00063 154 19 H 1S 0.52631 0.27206 0.25426 0.01780 155 2S 0.32225 0.16926 0.15299 0.01628 156 20 H 1S 0.52631 0.27206 0.25426 0.01780 157 2S 0.32225 0.16926 0.15299 0.01628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012474 0.361497 -0.022109 0.005680 -0.000235 0.000012 2 C 0.361497 5.257221 0.473699 -0.055800 0.006930 0.000539 3 C -0.022109 0.473699 4.533598 0.488205 -0.011406 -0.031316 4 C 0.005680 -0.055800 0.488205 5.047377 0.522497 -0.037358 5 C -0.000235 0.006930 -0.011406 0.522497 4.874351 0.533302 6 C 0.000012 0.000539 -0.031316 -0.037358 0.533302 4.888168 7 C 0.000057 0.007845 -0.010417 -0.045266 -0.024835 0.537546 8 C -0.012111 -0.076128 0.496183 -0.053514 -0.042541 -0.038002 9 H 0.007562 -0.015873 -0.038129 0.006361 0.000248 0.004851 10 H -0.000001 -0.000198 0.003251 0.000851 0.004542 -0.043291 11 H -0.000000 0.000007 0.000671 0.004680 -0.042891 0.358497 12 H 0.000002 -0.000189 0.003267 -0.038789 0.356646 -0.043397 13 H 0.000078 -0.010476 -0.043731 0.353240 -0.047086 0.004877 14 H -0.063111 0.353398 -0.030317 -0.010848 0.000194 0.000008 15 C 0.362443 -0.033097 0.002589 -0.000132 0.000002 0.000000 16 H -0.027980 0.003425 -0.000084 0.000002 -0.000000 -0.000000 17 H -0.034719 -0.002689 0.000095 -0.000006 -0.000000 0.000000 18 H -0.034719 -0.002689 0.000095 -0.000006 -0.000000 0.000000 19 H 0.368242 -0.041087 -0.005270 -0.000011 0.000005 -0.000003 20 H 0.368242 -0.041087 -0.005270 -0.000011 0.000005 -0.000003 7 8 9 10 11 12 1 C 0.000057 -0.012111 0.007562 -0.000001 -0.000000 0.000002 2 C 0.007845 -0.076128 -0.015873 -0.000198 0.000007 -0.000189 3 C -0.010417 0.496183 -0.038129 0.003251 0.000671 0.003267 4 C -0.045266 -0.053514 0.006361 0.000851 0.004680 -0.038789 5 C -0.024835 -0.042541 0.000248 0.004542 -0.042891 0.356646 6 C 0.537546 -0.038002 0.004851 -0.043291 0.358497 -0.043397 7 C 4.868485 0.523058 -0.048493 0.356687 -0.042829 0.004613 8 C 0.523058 5.057696 0.353572 -0.039277 0.004743 0.000775 9 H -0.048493 0.353572 0.607740 -0.005735 -0.000179 0.000017 10 H 0.356687 -0.039277 -0.005735 0.601654 -0.005478 -0.000188 11 H -0.042829 0.004743 -0.000179 -0.005478 0.601389 -0.005442 12 H 0.004613 0.000775 0.000017 -0.000188 -0.005442 0.601179 13 H 0.000255 0.006282 -0.000159 0.000017 -0.000180 -0.005891 14 H -0.000203 0.006746 0.000047 0.000003 -0.000000 -0.000012 15 C -0.000002 0.000293 -0.000087 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000002 0.000007 0.000000 -0.000000 0.000000 17 H 0.000000 0.000003 0.000004 0.000000 0.000000 -0.000000 18 H 0.000000 0.000003 0.000004 0.000000 0.000000 -0.000000 19 H 0.000026 0.002176 0.001545 0.000000 0.000000 -0.000000 20 H 0.000026 0.002176 0.001545 0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000078 -0.063111 0.362443 -0.027980 -0.034719 -0.034719 2 C -0.010476 0.353398 -0.033097 0.003425 -0.002689 -0.002689 3 C -0.043731 -0.030317 0.002589 -0.000084 0.000095 0.000095 4 C 0.353240 -0.010848 -0.000132 0.000002 -0.000006 -0.000006 5 C -0.047086 0.000194 0.000002 -0.000000 -0.000000 -0.000000 6 C 0.004877 0.000008 0.000000 -0.000000 0.000000 0.000000 7 C 0.000255 -0.000203 -0.000002 -0.000000 0.000000 0.000000 8 C 0.006282 0.006746 0.000293 -0.000002 0.000003 0.000003 9 H -0.000159 0.000047 -0.000087 0.000007 0.000004 0.000004 10 H 0.000017 0.000003 -0.000000 0.000000 0.000000 0.000000 11 H -0.000180 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 H -0.005891 -0.000012 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.611305 0.007844 -0.000012 0.000000 0.000001 0.000001 14 H 0.007844 0.603034 -0.004415 0.000087 0.002308 0.002308 15 C -0.000012 -0.004415 5.067635 0.373606 0.377984 0.377984 16 H 0.000000 0.000087 0.373606 0.572423 -0.030507 -0.030507 17 H 0.000001 0.002308 0.377984 -0.030507 0.571406 -0.032609 18 H 0.000001 0.002308 0.377984 -0.030507 -0.032609 0.571406 19 H 0.000002 0.003736 -0.037158 -0.002607 0.005211 -0.005074 20 H 0.000002 0.003736 -0.037158 -0.002607 -0.005074 0.005211 19 20 1 C 0.368242 0.368242 2 C -0.041087 -0.041087 3 C -0.005270 -0.005270 4 C -0.000011 -0.000011 5 C 0.000005 0.000005 6 C -0.000003 -0.000003 7 C 0.000026 0.000026 8 C 0.002176 0.002176 9 H 0.001545 0.001545 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H 0.000002 0.000002 14 H 0.003736 0.003736 15 C -0.037158 -0.037158 16 H -0.002607 -0.002607 17 H 0.005211 -0.005074 18 H -0.005074 0.005211 19 H 0.604309 -0.045478 20 H -0.045478 0.604309 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.064581 -0.008928 -0.002915 -0.000051 0.000010 -0.000000 2 C -0.008928 0.875018 -0.014801 -0.020051 -0.000142 0.000365 3 C -0.002915 -0.014801 -0.181147 -0.003312 0.000760 -0.000019 4 C -0.000051 -0.020051 -0.003312 0.253806 0.005875 -0.010617 5 C 0.000010 -0.000142 0.000760 0.005875 -0.130516 -0.006136 6 C -0.000000 0.000365 -0.000019 -0.010617 -0.006136 0.290262 7 C -0.000022 0.000030 0.000304 0.000417 -0.000385 0.000738 8 C 0.000413 -0.018795 0.000810 0.006306 0.000849 -0.011169 9 H 0.000075 -0.000033 0.001004 0.000014 -0.000020 0.000009 10 H 0.000001 -0.000005 0.000007 -0.000009 0.000001 -0.000666 11 H -0.000000 0.000000 -0.000030 0.000012 0.000276 0.000167 12 H 0.000000 -0.000003 -0.000012 -0.000625 0.001003 -0.000579 13 H -0.000006 -0.000031 0.000852 -0.000070 0.000663 0.000031 14 H 0.002050 -0.000646 -0.000731 0.000464 -0.000029 -0.000001 15 C 0.003458 -0.005936 0.000119 0.000004 -0.000000 -0.000000 16 H 0.000340 0.000117 -0.000006 -0.000000 0.000000 -0.000000 17 H 0.000250 0.001586 -0.000000 -0.000003 -0.000000 0.000000 18 H 0.000250 0.001586 -0.000000 -0.000003 -0.000000 0.000000 19 H 0.004178 -0.019867 0.000405 0.000107 0.000000 -0.000005 20 H 0.004178 -0.019867 0.000405 0.000107 0.000000 -0.000005 7 8 9 10 11 12 1 C -0.000022 0.000413 0.000075 0.000001 -0.000000 0.000000 2 C 0.000030 -0.018795 -0.000033 -0.000005 0.000000 -0.000003 3 C 0.000304 0.000810 0.001004 0.000007 -0.000030 -0.000012 4 C 0.000417 0.006306 0.000014 -0.000009 0.000012 -0.000625 5 C -0.000385 0.000849 -0.000020 0.000001 0.000276 0.001003 6 C 0.000738 -0.011169 0.000009 -0.000666 0.000167 -0.000579 7 C -0.131753 -0.000721 0.000777 0.000987 0.000199 -0.000001 8 C -0.000721 0.265014 -0.000308 -0.000585 0.000024 -0.000014 9 H 0.000777 -0.000308 -0.012937 0.000033 0.000003 -0.000000 10 H 0.000987 -0.000585 0.000033 0.005122 0.000070 -0.000001 11 H 0.000199 0.000024 0.000003 0.000070 -0.013584 0.000075 12 H -0.000001 -0.000014 -0.000000 -0.000001 0.000075 0.005027 13 H -0.000018 -0.000004 0.000002 -0.000000 0.000003 0.000023 14 H 0.000014 -0.000185 -0.000017 0.000000 -0.000000 -0.000000 15 C 0.000000 0.000021 -0.000003 0.000000 0.000000 -0.000000 16 H 0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 H 0.000000 -0.000005 0.000000 0.000000 0.000000 -0.000000 18 H 0.000000 -0.000005 0.000000 0.000000 0.000000 -0.000000 19 H -0.000001 0.001676 -0.000016 -0.000000 0.000000 -0.000000 20 H -0.000001 0.001676 -0.000016 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000006 0.002050 0.003458 0.000340 0.000250 0.000250 2 C -0.000031 -0.000646 -0.005936 0.000117 0.001586 0.001586 3 C 0.000852 -0.000731 0.000119 -0.000006 -0.000000 -0.000000 4 C -0.000070 0.000464 0.000004 -0.000000 -0.000003 -0.000003 5 C 0.000663 -0.000029 -0.000000 0.000000 -0.000000 -0.000000 6 C 0.000031 -0.000001 -0.000000 -0.000000 0.000000 0.000000 7 C -0.000018 0.000014 0.000000 0.000000 0.000000 0.000000 8 C -0.000004 -0.000185 0.000021 0.000001 -0.000005 -0.000005 9 H 0.000002 -0.000017 -0.000003 -0.000000 0.000000 0.000000 10 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 11 H 0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000023 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.012003 -0.000136 0.000000 -0.000000 0.000000 0.000000 14 H -0.000136 -0.039152 0.000305 -0.000024 0.000011 0.000011 15 C 0.000000 0.000305 0.005109 -0.000242 -0.001482 -0.001482 16 H -0.000000 -0.000024 -0.000242 -0.001736 0.000208 0.000208 17 H 0.000000 0.000011 -0.001482 0.000208 0.001755 -0.001001 18 H 0.000000 0.000011 -0.001482 0.000208 -0.001001 0.001755 19 H 0.000000 -0.000049 0.001448 0.000083 0.000595 -0.001531 20 H 0.000000 -0.000049 0.001448 0.000083 -0.001531 0.000595 19 20 1 C 0.004178 0.004178 2 C -0.019867 -0.019867 3 C 0.000405 0.000405 4 C 0.000107 0.000107 5 C 0.000000 0.000000 6 C -0.000005 -0.000005 7 C -0.000001 -0.000001 8 C 0.001676 0.001676 9 H -0.000016 -0.000016 10 H -0.000000 -0.000000 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H 0.000000 0.000000 14 H -0.000049 -0.000049 15 C 0.001448 0.001448 16 H 0.000083 0.000083 17 H 0.000595 -0.001531 18 H -0.001531 0.000595 19 H 0.064020 -0.016964 20 H -0.016964 0.064020 Mulliken charges and spin densities: 1 2 1 C -0.291303 -0.061303 2 C -0.185247 0.769598 3 C 0.196396 -0.198307 4 C -0.187153 0.232372 5 C -0.129730 -0.127790 6 C -0.134428 0.262376 7 C -0.126552 -0.129435 8 C -0.192130 0.244999 9 H 0.125150 -0.011433 10 H 0.127163 0.004957 11 H 0.127012 -0.012785 12 H 0.127409 0.004892 13 H 0.123628 -0.010693 14 H 0.125456 -0.038165 15 C -0.450474 0.002766 16 H 0.144745 -0.000969 17 H 0.148593 0.000383 18 H 0.148593 0.000383 19 H 0.151435 0.034078 20 H 0.151435 0.034078 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.011567 0.006853 2 C -0.059790 0.731433 3 C 0.196396 -0.198307 4 C -0.063524 0.221679 5 C -0.002321 -0.122898 6 C -0.007415 0.249592 7 C 0.000611 -0.124478 8 C -0.066980 0.233566 15 C -0.008543 0.002562 Electronic spatial extent (au): = 1582.8049 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3344 Y= -0.2270 Z= -0.0000 Tot= 0.4042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1554 YY= -50.0736 ZZ= -57.7700 XY= 0.3407 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5109 YY= 2.5927 ZZ= -5.1036 XY= 0.3407 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5309 YYY= 2.9712 ZZZ= 0.0000 XYY= 2.2849 XXY= 0.8911 XXZ= 0.0000 XZZ= -5.6641 YZZ= -2.3563 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1551.5280 YYYY= -478.9771 ZZZZ= -73.4196 XXXY= -206.0826 XXXZ= -0.0000 YYYX= -202.2401 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -331.4896 XXZZ= -290.9686 YYZZ= -102.4207 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -73.6320 N-N= 3.972898980791D+02 E-N=-1.602935971820D+03 KE= 3.460612238611D+02 Symmetry A' KE= 3.346219731058D+02 Symmetry A" KE= 1.143925075528D+01 Symmetry A' SP= 1.690387580417D-14 Symmetry A" SP= 1.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.191325 15.871748 2 O -10.190310 15.883989 3 O -10.188646 15.885838 4 O -10.186079 15.874759 5 O -10.185845 15.877046 6 O -10.185261 15.875420 7 O -10.184453 15.886478 8 O -10.183829 15.884649 9 O -10.177217 15.882640 10 O -0.850637 1.476529 11 O -0.795014 1.428625 12 O -0.746151 1.510528 13 O -0.739799 1.591079 14 O -0.670300 1.514368 15 O -0.614147 1.362949 16 O -0.593116 1.464507 17 O -0.559163 1.344403 18 O -0.507275 1.010865 19 O -0.462416 1.309472 20 O -0.449309 1.314051 21 O -0.448722 0.893055 22 O -0.426788 1.220797 23 O -0.415121 1.217061 24 O -0.395630 1.226501 25 O -0.371771 0.952706 26 O -0.369053 1.339700 27 O -0.353242 1.209898 28 O -0.349902 1.022301 29 O -0.339005 1.469788 30 O -0.325995 1.392334 31 O -0.275226 1.103564 32 O -0.250925 1.124939 33 O -0.169060 1.269773 34 V 0.004215 1.350346 35 V 0.027211 1.430185 36 V 0.098409 0.954656 37 V 0.104506 0.929570 38 V 0.120275 0.940434 39 V 0.144380 1.111869 40 V 0.155345 0.923008 41 V 0.159671 1.026839 42 V 0.166751 1.611899 43 V 0.166944 0.997814 44 V 0.173954 1.174376 45 V 0.188373 1.218645 46 V 0.202648 1.072981 47 V 0.206401 1.139464 48 V 0.246795 1.676337 49 V 0.255791 1.519975 50 V 0.286976 1.669448 51 V 0.310660 1.528010 52 V 0.336899 1.642567 53 V 0.359392 1.638202 54 V 0.376000 1.794150 55 V 0.463309 1.576068 56 V 0.515227 2.137204 57 V 0.520182 1.985634 58 V 0.538363 2.324585 59 V 0.544558 1.786762 60 V 0.556689 2.086262 61 V 0.566387 2.047656 62 V 0.577581 1.939387 63 V 0.581958 1.878475 64 V 0.596714 2.272912 65 V 0.598005 2.020004 66 V 0.604327 2.203142 67 V 0.621322 2.186112 68 V 0.624826 2.027082 69 V 0.636106 2.034990 70 V 0.644490 2.118938 71 V 0.658410 2.155251 72 V 0.679924 2.681131 73 V 0.711437 2.239679 74 V 0.772624 2.185928 75 V 0.782832 2.228373 76 V 0.784796 2.638930 77 V 0.832415 2.734221 78 V 0.836627 2.762422 79 V 0.841135 2.773197 80 V 0.850918 2.613408 81 V 0.870265 2.507710 82 V 0.877095 2.514705 83 V 0.904260 2.600549 84 V 0.909147 2.398420 85 V 0.913325 2.500652 86 V 0.928848 2.564718 87 V 0.944989 2.421057 88 V 0.947363 2.622547 89 V 0.972072 2.613764 90 V 0.986134 2.432722 91 V 1.015003 2.296809 92 V 1.034887 2.515041 93 V 1.089650 2.104285 94 V 1.115617 2.240087 95 V 1.169068 2.401403 96 V 1.178714 2.351678 97 V 1.259709 2.391345 98 V 1.263526 2.568536 99 V 1.286366 2.363315 100 V 1.338530 2.479485 101 V 1.376829 2.574068 102 V 1.422795 2.561039 103 V 1.446169 2.606465 104 V 1.452390 2.594552 105 V 1.467464 2.567234 106 V 1.493010 2.668249 107 V 1.498793 2.673327 108 V 1.516690 2.689788 109 V 1.576479 2.662217 110 V 1.730518 2.884588 111 V 1.771719 3.041288 112 V 1.804124 3.142308 113 V 1.839474 3.197846 114 V 1.887174 3.175037 115 V 1.900667 3.049639 116 V 1.903928 3.206264 117 V 1.915779 3.083135 118 V 1.929813 3.371684 119 V 1.977976 3.462124 120 V 1.999385 3.472809 121 V 2.016463 3.343956 122 V 2.049819 3.587209 123 V 2.076395 3.588215 124 V 2.080274 3.312383 125 V 2.142560 3.575878 126 V 2.153385 3.344665 127 V 2.169460 3.553597 128 V 2.212152 3.454708 129 V 2.273868 3.684012 130 V 2.282140 3.558967 131 V 2.301243 3.590488 132 V 2.320997 3.570092 133 V 2.340299 3.645213 134 V 2.342411 3.713023 135 V 2.487793 3.933279 136 V 2.495344 3.785203 137 V 2.569805 4.222094 138 V 2.588856 4.033567 139 V 2.625599 4.169502 140 V 2.638987 4.339887 141 V 2.650030 3.920784 142 V 2.740763 4.341382 143 V 2.758178 4.535177 144 V 2.771210 4.543493 145 V 2.867839 4.628383 146 V 2.950429 4.682080 147 V 3.145639 4.984703 148 V 3.410171 5.229288 149 V 4.080888 10.195026 150 V 4.104674 10.201806 151 V 4.124673 10.187869 152 V 4.165006 10.206093 153 V 4.209894 10.146818 154 V 4.331698 10.129710 155 V 4.367508 10.186615 156 V 4.487841 10.304095 157 V 4.715897 10.404733 Orbital energies and kinetic energies (beta): 1 2 1 O -10.192759 15.879160 2 O -10.189358 15.884660 3 O -10.186215 15.877875 4 O -10.185510 15.877327 5 O -10.182685 15.883759 6 O -10.182546 15.885447 7 O -10.182004 15.884091 8 O -10.180968 15.890400 9 O -10.177183 15.882682 10 O -0.846479 1.477507 11 O -0.786718 1.411883 12 O -0.743767 1.520916 13 O -0.737047 1.591544 14 O -0.658836 1.486426 15 O -0.610937 1.376691 16 O -0.591157 1.461239 17 O -0.552854 1.310844 18 O -0.503961 1.018296 19 O -0.459438 1.303269 20 O -0.447098 1.318469 21 O -0.442782 0.896454 22 O -0.425432 1.218670 23 O -0.414383 1.217666 24 O -0.393009 1.212647 25 O -0.366752 1.349690 26 O -0.362053 0.947186 27 O -0.351268 1.214310 28 O -0.344723 1.018607 29 O -0.336710 1.471380 30 O -0.324306 1.389105 31 O -0.255528 1.093762 32 O -0.242333 1.116904 33 V -0.069365 1.187707 34 V 0.011848 1.337529 35 V 0.048290 1.371611 36 V 0.099574 0.953516 37 V 0.105480 0.927502 38 V 0.123183 0.935670 39 V 0.146065 1.116639 40 V 0.157019 0.913968 41 V 0.161263 1.016540 42 V 0.168777 0.970892 43 V 0.175024 1.567847 44 V 0.175331 1.187419 45 V 0.190012 1.214652 46 V 0.208367 1.138134 47 V 0.208699 1.118316 48 V 0.253305 1.641763 49 V 0.257428 1.503443 50 V 0.289721 1.695908 51 V 0.311050 1.526520 52 V 0.338177 1.645910 53 V 0.361446 1.625225 54 V 0.382571 1.809069 55 V 0.464228 1.575422 56 V 0.517190 2.108830 57 V 0.531812 2.014706 58 V 0.541377 2.323827 59 V 0.552441 1.674158 60 V 0.558101 2.127250 61 V 0.569199 2.021423 62 V 0.585983 1.926809 63 V 0.595440 2.094784 64 V 0.598399 2.278189 65 V 0.603543 2.035685 66 V 0.608650 2.244178 67 V 0.621517 2.169085 68 V 0.627655 2.043743 69 V 0.639756 2.046619 70 V 0.658570 2.142364 71 V 0.667341 2.192705 72 V 0.681570 2.679667 73 V 0.714706 2.249510 74 V 0.776383 2.221677 75 V 0.790710 2.643510 76 V 0.790823 2.230691 77 V 0.835285 2.801722 78 V 0.839555 2.778827 79 V 0.843108 2.749496 80 V 0.852852 2.586928 81 V 0.871407 2.512602 82 V 0.880131 2.516701 83 V 0.908264 2.574431 84 V 0.912349 2.375587 85 V 0.915025 2.530120 86 V 0.930380 2.576683 87 V 0.948408 2.578477 88 V 0.949567 2.475609 89 V 0.972951 2.595153 90 V 0.988573 2.442810 91 V 1.023012 2.257097 92 V 1.037748 2.503468 93 V 1.093378 2.103762 94 V 1.117536 2.243610 95 V 1.171581 2.404061 96 V 1.180962 2.350654 97 V 1.263967 2.391485 98 V 1.265199 2.576047 99 V 1.290050 2.359261 100 V 1.352328 2.479817 101 V 1.378342 2.568245 102 V 1.433245 2.563534 103 V 1.454532 2.592176 104 V 1.454809 2.606749 105 V 1.469366 2.566391 106 V 1.498946 2.668595 107 V 1.505836 2.675038 108 V 1.521456 2.689719 109 V 1.577989 2.663511 110 V 1.734208 2.883334 111 V 1.778228 3.056338 112 V 1.806149 3.137832 113 V 1.848847 3.192472 114 V 1.890766 3.187882 115 V 1.906876 3.185460 116 V 1.916345 3.063211 117 V 1.933588 3.363327 118 V 1.937478 3.074551 119 V 1.978136 3.462049 120 V 2.004363 3.491511 121 V 2.024484 3.335363 122 V 2.053461 3.598537 123 V 2.082037 3.593023 124 V 2.091472 3.310154 125 V 2.147877 3.580284 126 V 2.158682 3.347338 127 V 2.169824 3.550840 128 V 2.217140 3.460067 129 V 2.279443 3.676964 130 V 2.285993 3.559509 131 V 2.304122 3.590746 132 V 2.325420 3.569767 133 V 2.345755 3.639281 134 V 2.355282 3.723225 135 V 2.495570 3.918182 136 V 2.510883 3.783971 137 V 2.573158 4.225854 138 V 2.592015 4.026278 139 V 2.631663 4.214450 140 V 2.644067 4.282595 141 V 2.655106 3.920825 142 V 2.743705 4.346518 143 V 2.759409 4.530438 144 V 2.773297 4.540618 145 V 2.869639 4.629107 146 V 2.954969 4.682191 147 V 3.147832 4.983449 148 V 3.411434 5.228046 149 V 4.085193 10.197590 150 V 4.110698 10.205421 151 V 4.126804 10.188665 152 V 4.170769 10.221000 153 V 4.218907 10.133185 154 V 4.333923 10.129121 155 V 4.368541 10.187270 156 V 4.492601 10.298274 157 V 4.719325 10.403412 Total kinetic energy from orbitals= 3.460612238611D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02037 -22.89590 -8.16983 -7.63725 2 C(13) 0.08424 94.70290 33.79235 31.58949 3 C(13) -0.03497 -39.31042 -14.02694 -13.11254 4 C(13) 0.02662 29.92043 10.67635 9.98038 5 C(13) -0.01888 -21.22732 -7.57444 -7.08067 6 C(13) 0.02843 31.96136 11.40461 10.66116 7 C(13) -0.01906 -21.43245 -7.64763 -7.14910 8 C(13) 0.02734 30.73889 10.96840 10.25339 9 H(1) -0.00363 -16.21894 -5.78732 -5.41006 10 H(1) 0.00152 6.80830 2.42937 2.27100 11 H(1) -0.00395 -17.67402 -6.30653 -5.89542 12 H(1) 0.00152 6.77221 2.41649 2.25897 13 H(1) -0.00347 -15.49313 -5.52833 -5.16795 14 H(1) -0.01157 -51.72979 -18.45847 -17.25520 15 C(13) 0.00082 0.92542 0.33021 0.30869 16 H(1) -0.00045 -1.99191 -0.71076 -0.66443 17 H(1) -0.00024 -1.05263 -0.37560 -0.35112 18 H(1) -0.00024 -1.05263 -0.37560 -0.35112 19 H(1) 0.01581 70.68617 25.22258 23.57837 20 H(1) 0.01581 70.68617 25.22258 23.57837 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004523 0.004324 0.000199 2 Atom -0.400169 -0.395741 0.795910 3 Atom 0.083104 0.053548 -0.136652 4 Atom -0.112519 -0.114163 0.226682 5 Atom 0.056600 0.045659 -0.102259 6 Atom -0.121991 -0.133391 0.255381 7 Atom 0.054434 0.048277 -0.102711 8 Atom -0.113338 -0.116097 0.229435 9 Atom -0.008717 0.013006 -0.004289 10 Atom 0.003494 0.000183 -0.003677 11 Atom 0.018244 -0.016793 -0.001451 12 Atom 0.005530 -0.001904 -0.003625 13 Atom -0.003480 0.008441 -0.004961 14 Atom -0.015531 0.020796 -0.005265 15 Atom 0.006441 -0.002562 -0.003879 16 Atom 0.002501 -0.000317 -0.002184 17 Atom 0.006803 -0.003505 -0.003298 18 Atom 0.006803 -0.003505 -0.003298 19 Atom -0.004551 0.009545 -0.004993 20 Atom -0.004551 0.009545 -0.004993 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008592 -0.000000 0.000000 2 Atom -0.002695 0.000000 0.000000 3 Atom 0.002884 -0.000000 -0.000000 4 Atom 0.002003 0.000000 0.000000 5 Atom -0.002341 0.000000 0.000000 6 Atom 0.001808 0.000000 0.000000 7 Atom 0.005325 -0.000000 -0.000000 8 Atom -0.000723 -0.000000 -0.000000 9 Atom 0.005220 -0.000000 0.000000 10 Atom 0.003887 0.000000 -0.000000 11 Atom 0.005653 0.000000 0.000000 12 Atom -0.001937 0.000000 0.000000 13 Atom -0.009803 -0.000000 -0.000000 14 Atom -0.049138 -0.000000 0.000000 15 Atom 0.005625 -0.000000 0.000000 16 Atom 0.003255 -0.000000 -0.000000 17 Atom 0.002514 -0.002813 -0.000585 18 Atom 0.002514 0.002813 0.000585 19 Atom 0.003984 0.001016 0.005961 20 Atom 0.003984 -0.001016 -0.005961 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0098 -1.310 -0.467 -0.437 0.8537 -0.5207 0.0000 1 C(13) Bbb 0.0002 0.027 0.010 0.009 -0.0000 0.0000 1.0000 Bcc 0.0096 1.283 0.458 0.428 0.5207 0.8537 0.0000 Baa -0.4014 -53.870 -19.222 -17.969 0.9041 0.4273 -0.0000 2 C(13) Bbb -0.3945 -52.934 -18.888 -17.657 -0.4273 0.9041 -0.0000 Bcc 0.7959 106.803 38.110 35.626 0.0000 0.0000 1.0000 Baa -0.1367 -18.337 -6.543 -6.117 0.0000 0.0000 1.0000 3 C(13) Bbb 0.0533 7.148 2.551 2.384 -0.0962 0.9954 -0.0000 Bcc 0.0834 11.189 3.993 3.732 0.9954 0.0962 -0.0000 Baa -0.1155 -15.500 -5.531 -5.170 -0.5569 0.8306 -0.0000 4 C(13) Bbb -0.1112 -14.919 -5.323 -4.976 0.8306 0.5569 0.0000 Bcc 0.2267 30.419 10.854 10.147 0.0000 0.0000 1.0000 Baa -0.1023 -13.722 -4.896 -4.577 0.0000 0.0000 1.0000 5 C(13) Bbb 0.0452 6.063 2.163 2.022 0.2008 0.9796 -0.0000 Bcc 0.0571 7.660 2.733 2.555 0.9796 -0.2008 -0.0000 Baa -0.1337 -17.937 -6.400 -5.983 -0.1530 0.9882 -0.0000 6 C(13) Bbb -0.1217 -16.332 -5.828 -5.448 0.9882 0.1530 0.0000 Bcc 0.2554 34.270 12.228 11.431 0.0000 0.0000 1.0000 Baa -0.1027 -13.783 -4.918 -4.597 0.0000 0.0000 1.0000 7 C(13) Bbb 0.0452 6.066 2.164 2.023 -0.4997 0.8662 0.0000 Bcc 0.0575 7.717 2.754 2.574 0.8662 0.4997 -0.0000 Baa -0.1163 -15.603 -5.568 -5.205 0.2390 0.9710 -0.0000 8 C(13) Bbb -0.1132 -15.185 -5.418 -5.065 0.9710 -0.2390 0.0000 Bcc 0.2294 30.788 10.986 10.270 0.0000 0.0000 1.0000 Baa -0.0099 -5.285 -1.886 -1.763 0.9750 -0.2221 0.0000 9 H(1) Bbb -0.0043 -2.289 -0.817 -0.763 -0.0000 0.0000 1.0000 Bcc 0.0142 7.574 2.703 2.526 0.2221 0.9750 0.0000 Baa -0.0037 -1.962 -0.700 -0.654 0.0000 0.0000 1.0000 10 H(1) Bbb -0.0024 -1.273 -0.454 -0.425 -0.5514 0.8342 0.0000 Bcc 0.0061 3.235 1.154 1.079 0.8342 0.5514 0.0000 Baa -0.0177 -9.434 -3.366 -3.147 -0.1554 0.9878 -0.0000 11 H(1) Bbb -0.0015 -0.774 -0.276 -0.258 0.0000 0.0000 1.0000 Bcc 0.0191 10.209 3.643 3.405 0.9878 0.1554 -0.0000 Baa -0.0036 -1.934 -0.690 -0.645 0.0000 0.0000 1.0000 12 H(1) Bbb -0.0024 -1.269 -0.453 -0.423 0.2379 0.9713 -0.0000 Bcc 0.0060 3.204 1.143 1.069 0.9713 -0.2379 -0.0000 Baa -0.0090 -4.798 -1.712 -1.600 0.8716 0.4901 0.0000 13 H(1) Bbb -0.0050 -2.647 -0.944 -0.883 -0.0000 -0.0000 1.0000 Bcc 0.0140 7.445 2.656 2.483 -0.4901 0.8716 -0.0000 Baa -0.0498 -26.547 -9.473 -8.855 0.8206 0.5715 -0.0000 14 H(1) Bbb -0.0053 -2.809 -1.002 -0.937 0.0000 -0.0000 1.0000 Bcc 0.0550 29.356 10.475 9.792 -0.5715 0.8206 0.0000 Baa -0.0053 -0.706 -0.252 -0.236 -0.4331 0.9013 -0.0000 15 C(13) Bbb -0.0039 -0.521 -0.186 -0.174 -0.0000 0.0000 1.0000 Bcc 0.0091 1.227 0.438 0.409 0.9013 0.4331 -0.0000 Baa -0.0025 -1.310 -0.467 -0.437 -0.5489 0.8359 -0.0000 16 H(1) Bbb -0.0022 -1.165 -0.416 -0.389 -0.0000 0.0000 1.0000 Bcc 0.0046 2.475 0.883 0.826 0.8359 0.5489 -0.0000 Baa -0.0041 -2.200 -0.785 -0.734 -0.3146 0.8054 -0.5024 17 H(1) Bbb -0.0040 -2.126 -0.759 -0.709 0.0877 0.5517 0.8294 Bcc 0.0081 4.325 1.543 1.443 0.9452 0.2169 -0.2442 Baa -0.0041 -2.200 -0.785 -0.734 -0.3146 0.8054 0.5024 18 H(1) Bbb -0.0040 -2.126 -0.759 -0.709 -0.0877 -0.5517 0.8294 Bcc 0.0081 4.325 1.543 1.443 0.9452 0.2169 0.2442 Baa -0.0072 -3.846 -1.372 -1.283 0.2125 -0.3720 0.9036 19 H(1) Bbb -0.0054 -2.904 -1.036 -0.969 0.9493 -0.1406 -0.2811 Bcc 0.0127 6.750 2.408 2.251 0.2316 0.9175 0.3233 Baa -0.0072 -3.846 -1.372 -1.283 -0.2125 0.3720 0.9036 20 H(1) Bbb -0.0054 -2.904 -1.036 -0.969 0.9493 -0.1406 0.2811 Bcc 0.0127 6.750 2.408 2.251 0.2316 0.9175 -0.3233 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C9H11 1-propylbenzyl radical Cs Storage needed: 75324 in NPA, 99482 in NBO ( 104855400 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99933 2 C 1 S Val( 2S) 1.04128 3 C 1 S Ryd( 3S) 0.00090 4 C 1 S Ryd( 4S) 0.00002 5 C 1 px Val( 2p) 1.07511 6 C 1 px Ryd( 3p) 0.00236 7 C 1 py Val( 2p) 1.14266 8 C 1 py Ryd( 3p) 0.00126 9 C 1 pz Val( 2p) 1.24220 10 C 1 pz Ryd( 3p) 0.00153 11 C 1 dxy Ryd( 3d) 0.00072 12 C 1 dxz Ryd( 3d) 0.00062 13 C 1 dyz Ryd( 3d) 0.00120 14 C 1 dx2y2 Ryd( 3d) 0.00057 15 C 1 dz2 Ryd( 3d) 0.00055 16 C 2 S Cor( 1S) 1.99918 17 C 2 S Val( 2S) 0.97138 18 C 2 S Ryd( 3S) 0.00088 19 C 2 S Ryd( 4S) 0.00004 20 C 2 px Val( 2p) 1.06127 21 C 2 px Ryd( 3p) 0.00258 22 C 2 py Val( 2p) 1.09983 23 C 2 py Ryd( 3p) 0.00351 24 C 2 pz Val( 2p) 0.97743 25 C 2 pz Ryd( 3p) 0.00325 26 C 2 dxy Ryd( 3d) 0.00088 27 C 2 dxz Ryd( 3d) 0.00039 28 C 2 dyz Ryd( 3d) 0.00024 29 C 2 dx2y2 Ryd( 3d) 0.00071 30 C 2 dz2 Ryd( 3d) 0.00055 31 C 3 S Cor( 1S) 1.99904 32 C 3 S Val( 2S) 0.88542 33 C 3 S Ryd( 3S) 0.00042 34 C 3 S Ryd( 4S) 0.00006 35 C 3 px Val( 2p) 1.11024 36 C 3 px Ryd( 3p) 0.00528 37 C 3 py Val( 2p) 1.09554 38 C 3 py Ryd( 3p) 0.00548 39 C 3 pz Val( 2p) 1.01200 40 C 3 pz Ryd( 3p) 0.00026 41 C 3 dxy Ryd( 3d) 0.00073 42 C 3 dxz Ryd( 3d) 0.00084 43 C 3 dyz Ryd( 3d) 0.00049 44 C 3 dx2y2 Ryd( 3d) 0.00066 45 C 3 dz2 Ryd( 3d) 0.00034 46 C 4 S Cor( 1S) 1.99907 47 C 4 S Val( 2S) 0.95344 48 C 4 S Ryd( 3S) 0.00058 49 C 4 S Ryd( 4S) 0.00005 50 C 4 px Val( 2p) 1.11509 51 C 4 px Ryd( 3p) 0.00407 52 C 4 py Val( 2p) 1.12455 53 C 4 py Ryd( 3p) 0.00451 54 C 4 pz Val( 2p) 0.99679 55 C 4 pz Ryd( 3p) 0.00072 56 C 4 dxy Ryd( 3d) 0.00091 57 C 4 dxz Ryd( 3d) 0.00051 58 C 4 dyz Ryd( 3d) 0.00029 59 C 4 dx2y2 Ryd( 3d) 0.00062 60 C 4 dz2 Ryd( 3d) 0.00043 61 C 5 S Cor( 1S) 1.99910 62 C 5 S Val( 2S) 0.96086 63 C 5 S Ryd( 3S) 0.00059 64 C 5 S Ryd( 4S) 0.00003 65 C 5 px Val( 2p) 1.08585 66 C 5 px Ryd( 3p) 0.00463 67 C 5 py Val( 2p) 1.17971 68 C 5 py Ryd( 3p) 0.00517 69 C 5 pz Val( 2p) 1.00096 70 C 5 pz Ryd( 3p) 0.00059 71 C 5 dxy Ryd( 3d) 0.00073 72 C 5 dxz Ryd( 3d) 0.00059 73 C 5 dyz Ryd( 3d) 0.00034 74 C 5 dx2y2 Ryd( 3d) 0.00076 75 C 5 dz2 Ryd( 3d) 0.00043 76 C 6 S Cor( 1S) 1.99911 77 C 6 S Val( 2S) 0.96457 78 C 6 S Ryd( 3S) 0.00050 79 C 6 S Ryd( 4S) 0.00003 80 C 6 px Val( 2p) 1.18948 81 C 6 px Ryd( 3p) 0.00498 82 C 6 py Val( 2p) 1.06040 83 C 6 py Ryd( 3p) 0.00438 84 C 6 pz Val( 2p) 1.00580 85 C 6 pz Ryd( 3p) 0.00111 86 C 6 dxy Ryd( 3d) 0.00064 87 C 6 dxz Ryd( 3d) 0.00031 88 C 6 dyz Ryd( 3d) 0.00049 89 C 6 dx2y2 Ryd( 3d) 0.00087 90 C 6 dz2 Ryd( 3d) 0.00044 91 C 7 S Cor( 1S) 1.99910 92 C 7 S Val( 2S) 0.96085 93 C 7 S Ryd( 3S) 0.00062 94 C 7 S Ryd( 4S) 0.00003 95 C 7 px Val( 2p) 1.11896 96 C 7 px Ryd( 3p) 0.00480 97 C 7 py Val( 2p) 1.14580 98 C 7 py Ryd( 3p) 0.00509 99 C 7 pz Val( 2p) 0.99633 100 C 7 pz Ryd( 3p) 0.00055 101 C 7 dxy Ryd( 3d) 0.00087 102 C 7 dxz Ryd( 3d) 0.00052 103 C 7 dyz Ryd( 3d) 0.00041 104 C 7 dx2y2 Ryd( 3d) 0.00062 105 C 7 dz2 Ryd( 3d) 0.00043 106 C 8 S Cor( 1S) 1.99907 107 C 8 S Val( 2S) 0.95169 108 C 8 S Ryd( 3S) 0.00056 109 C 8 S Ryd( 4S) 0.00005 110 C 8 px Val( 2p) 1.07765 111 C 8 px Ryd( 3p) 0.00346 112 C 8 py Val( 2p) 1.16792 113 C 8 py Ryd( 3p) 0.00459 114 C 8 pz Val( 2p) 1.00823 115 C 8 pz Ryd( 3p) 0.00100 116 C 8 dxy Ryd( 3d) 0.00077 117 C 8 dxz Ryd( 3d) 0.00051 118 C 8 dyz Ryd( 3d) 0.00026 119 C 8 dx2y2 Ryd( 3d) 0.00076 120 C 8 dz2 Ryd( 3d) 0.00044 121 H 9 S Val( 1S) 0.76831 122 H 9 S Ryd( 2S) 0.00097 123 H 10 S Val( 1S) 0.76390 124 H 10 S Ryd( 2S) 0.00088 125 H 11 S Val( 1S) 0.76579 126 H 11 S Ryd( 2S) 0.00082 127 H 12 S Val( 1S) 0.76342 128 H 12 S Ryd( 2S) 0.00088 129 H 13 S Val( 1S) 0.76920 130 H 13 S Ryd( 2S) 0.00110 131 H 14 S Val( 1S) 0.78980 132 H 14 S Ryd( 2S) 0.00130 133 C 15 S Cor( 1S) 1.99947 134 C 15 S Val( 2S) 1.10180 135 C 15 S Ryd( 3S) 0.00030 136 C 15 S Ryd( 4S) 0.00001 137 C 15 px Val( 2p) 1.07537 138 C 15 px Ryd( 3p) 0.00099 139 C 15 py Val( 2p) 1.24371 140 C 15 py Ryd( 3p) 0.00208 141 C 15 pz Val( 2p) 1.24126 142 C 15 pz Ryd( 3p) 0.00102 143 C 15 dxy Ryd( 3d) 0.00071 144 C 15 dxz Ryd( 3d) 0.00053 145 C 15 dyz Ryd( 3d) 0.00081 146 C 15 dx2y2 Ryd( 3d) 0.00059 147 C 15 dz2 Ryd( 3d) 0.00066 148 H 16 S Val( 1S) 0.76574 149 H 16 S Ryd( 2S) 0.00074 150 H 17 S Val( 1S) 0.77129 151 H 17 S Ryd( 2S) 0.00114 152 H 18 S Val( 1S) 0.77129 153 H 18 S Ryd( 2S) 0.00114 154 H 19 S Val( 1S) 0.75644 155 H 19 S Ryd( 2S) 0.00191 156 H 20 S Val( 1S) 0.75644 157 H 20 S Ryd( 2S) 0.00191 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.51031 1.99933 4.50124 0.00973 6.51031 C 2 -0.12213 1.99918 4.10991 0.01304 6.12213 C 3 -0.11681 1.99904 4.10320 0.01457 6.11681 C 4 -0.20163 1.99907 4.18987 0.01269 6.20163 C 5 -0.24034 1.99910 4.22738 0.01386 6.24034 C 6 -0.23311 1.99911 4.22025 0.01376 6.23311 C 7 -0.23500 1.99910 4.22194 0.01396 6.23500 C 8 -0.21697 1.99907 4.20550 0.01240 6.21697 H 9 0.23072 0.00000 0.76831 0.00097 0.76928 H 10 0.23522 0.00000 0.76390 0.00088 0.76478 H 11 0.23339 0.00000 0.76579 0.00082 0.76661 H 12 0.23570 0.00000 0.76342 0.00088 0.76430 H 13 0.22970 0.00000 0.76920 0.00110 0.77030 H 14 0.20890 0.00000 0.78980 0.00130 0.79110 C 15 -0.66932 1.99947 4.66214 0.00771 6.66932 H 16 0.23353 0.00000 0.76574 0.00074 0.76647 H 17 0.22757 0.00000 0.77129 0.00114 0.77243 H 18 0.22757 0.00000 0.77129 0.00114 0.77243 H 19 0.24166 0.00000 0.75644 0.00191 0.75834 H 20 0.24166 0.00000 0.75644 0.00191 0.75834 ======================================================================= * Total * -0.00000 17.99248 46.88304 0.12447 65.00000 Natural Population -------------------------------------------------------- Core 17.99248 ( 99.9582% of 18) Valence 46.88304 ( 99.7512% of 47) Natural Minimal Basis 64.87553 ( 99.8085% of 65) Natural Rydberg Basis 0.12447 ( 0.1915% of 65) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.46)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.14)3p( 0.01) C 3 [core]2S( 0.89)2p( 3.22)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.27)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 7 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 8 [core]2S( 0.95)2p( 3.25)3p( 0.01) H 9 1S( 0.77) H 10 1S( 0.76) H 11 1S( 0.77) H 12 1S( 0.76) H 13 1S( 0.77) H 14 1S( 0.79) C 15 [core]2S( 1.10)2p( 3.56) H 16 1S( 0.77) H 17 1S( 0.77) H 18 1S( 0.77) H 19 1S( 0.76) H 20 1S( 0.76) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99966 -10.05340 2 C 1 S Val( 2S) 0.51786 -0.23658 3 C 1 S Ryd( 3S) 0.00045 1.36945 4 C 1 S Ryd( 4S) 0.00001 4.29962 5 C 1 px Val( 2p) 0.53510 -0.07189 6 C 1 px Ryd( 3p) 0.00121 0.75327 7 C 1 py Val( 2p) 0.56392 -0.07511 8 C 1 py Ryd( 3p) 0.00064 0.58895 9 C 1 pz Val( 2p) 0.61652 -0.08193 10 C 1 pz Ryd( 3p) 0.00081 0.75715 11 C 1 dxy Ryd( 3d) 0.00034 2.14619 12 C 1 dxz Ryd( 3d) 0.00031 1.91279 13 C 1 dyz Ryd( 3d) 0.00084 2.13358 14 C 1 dx2y2 Ryd( 3d) 0.00028 2.24013 15 C 1 dz2 Ryd( 3d) 0.00027 2.14805 16 C 2 S Cor( 1S) 0.99960 -10.05323 17 C 2 S Val( 2S) 0.50057 -0.20787 18 C 2 S Ryd( 3S) 0.00044 1.05330 19 C 2 S Ryd( 4S) 0.00002 4.15294 20 C 2 px Val( 2p) 0.53783 -0.02704 21 C 2 px Ryd( 3p) 0.00127 0.80613 22 C 2 py Val( 2p) 0.55730 -0.04251 23 C 2 py Ryd( 3p) 0.00175 1.03431 24 C 2 pz Val( 2p) 0.80767 -0.16207 25 C 2 pz Ryd( 3p) 0.00262 0.61875 26 C 2 dxy Ryd( 3d) 0.00045 2.37955 27 C 2 dxz Ryd( 3d) 0.00019 1.88338 28 C 2 dyz Ryd( 3d) 0.00013 1.83206 29 C 2 dx2y2 Ryd( 3d) 0.00036 2.35577 30 C 2 dz2 Ryd( 3d) 0.00008 2.19720 31 C 3 S Cor( 1S) 0.99952 -10.03634 32 C 3 S Val( 2S) 0.43732 -0.12015 33 C 3 S Ryd( 3S) 0.00021 1.10509 34 C 3 S Ryd( 4S) 0.00003 4.15403 35 C 3 px Val( 2p) 0.54785 -0.04250 36 C 3 px Ryd( 3p) 0.00264 1.18839 37 C 3 py Val( 2p) 0.54394 -0.03833 38 C 3 py Ryd( 3p) 0.00280 1.12068 39 C 3 pz Val( 2p) 0.45448 -0.07728 40 C 3 pz Ryd( 3p) 0.00012 0.70829 41 C 3 dxy Ryd( 3d) 0.00036 2.50853 42 C 3 dxz Ryd( 3d) 0.00078 1.94043 43 C 3 dyz Ryd( 3d) 0.00027 1.92505 44 C 3 dx2y2 Ryd( 3d) 0.00032 2.48622 45 C 3 dz2 Ryd( 3d) 0.00018 2.35651 46 C 4 S Cor( 1S) 0.99954 -10.03780 47 C 4 S Val( 2S) 0.48130 -0.16345 48 C 4 S Ryd( 3S) 0.00028 1.20307 49 C 4 S Ryd( 4S) 0.00003 4.04602 50 C 4 px Val( 2p) 0.56015 -0.03770 51 C 4 px Ryd( 3p) 0.00205 0.92464 52 C 4 py Val( 2p) 0.56521 -0.03570 53 C 4 py Ryd( 3p) 0.00224 0.97335 54 C 4 pz Val( 2p) 0.58860 -0.11406 55 C 4 pz Ryd( 3p) 0.00057 0.62641 56 C 4 dxy Ryd( 3d) 0.00045 2.39428 57 C 4 dxz Ryd( 3d) 0.00024 1.89333 58 C 4 dyz Ryd( 3d) 0.00013 1.85591 59 C 4 dx2y2 Ryd( 3d) 0.00031 2.42196 60 C 4 dz2 Ryd( 3d) 0.00017 2.30126 61 C 5 S Cor( 1S) 0.99955 -10.03633 62 C 5 S Val( 2S) 0.47748 -0.15724 63 C 5 S Ryd( 3S) 0.00030 1.28494 64 C 5 S Ryd( 4S) 0.00002 3.94527 65 C 5 px Val( 2p) 0.53977 -0.02825 66 C 5 px Ryd( 3p) 0.00234 0.75284 67 C 5 py Val( 2p) 0.58781 -0.04307 68 C 5 py Ryd( 3p) 0.00260 1.08358 69 C 5 pz Val( 2p) 0.46047 -0.08616 70 C 5 pz Ryd( 3p) 0.00021 0.63095 71 C 5 dxy Ryd( 3d) 0.00036 2.39100 72 C 5 dxz Ryd( 3d) 0.00043 1.94180 73 C 5 dyz Ryd( 3d) 0.00018 1.82478 74 C 5 dx2y2 Ryd( 3d) 0.00038 2.39577 75 C 5 dz2 Ryd( 3d) 0.00023 2.29499 76 C 6 S Cor( 1S) 0.99955 -10.04041 77 C 6 S Val( 2S) 0.48724 -0.17371 78 C 6 S Ryd( 3S) 0.00025 1.25143 79 C 6 S Ryd( 4S) 0.00002 3.96435 80 C 6 px Val( 2p) 0.59737 -0.04747 81 C 6 px Ryd( 3p) 0.00250 1.12113 82 C 6 py Val( 2p) 0.53307 -0.02950 83 C 6 py Ryd( 3p) 0.00216 0.70616 84 C 6 pz Val( 2p) 0.60466 -0.11617 85 C 6 pz Ryd( 3p) 0.00097 0.62305 86 C 6 dxy Ryd( 3d) 0.00033 2.39428 87 C 6 dxz Ryd( 3d) 0.00015 1.80015 88 C 6 dyz Ryd( 3d) 0.00022 1.93763 89 C 6 dx2y2 Ryd( 3d) 0.00044 2.37174 90 C 6 dz2 Ryd( 3d) 0.00016 2.27185 91 C 7 S Cor( 1S) 0.99955 -10.03708 92 C 7 S Val( 2S) 0.47745 -0.15754 93 C 7 S Ryd( 3S) 0.00032 1.27965 94 C 7 S Ryd( 4S) 0.00002 3.95312 95 C 7 px Val( 2p) 0.55674 -0.03265 96 C 7 px Ryd( 3p) 0.00242 0.86411 97 C 7 py Val( 2p) 0.57041 -0.03853 98 C 7 py Ryd( 3p) 0.00256 0.97346 99 C 7 pz Val( 2p) 0.45773 -0.08622 100 C 7 pz Ryd( 3p) 0.00019 0.63112 101 C 7 dxy Ryd( 3d) 0.00044 2.38505 102 C 7 dxz Ryd( 3d) 0.00035 1.90364 103 C 7 dyz Ryd( 3d) 0.00025 1.86246 104 C 7 dx2y2 Ryd( 3d) 0.00031 2.40186 105 C 7 dz2 Ryd( 3d) 0.00023 2.29269 106 C 8 S Cor( 1S) 0.99954 -10.03720 107 C 8 S Val( 2S) 0.48053 -0.16220 108 C 8 S Ryd( 3S) 0.00028 1.18694 109 C 8 S Ryd( 4S) 0.00003 4.06671 110 C 8 px Val( 2p) 0.54171 -0.03161 111 C 8 px Ryd( 3p) 0.00173 0.85504 112 C 8 py Val( 2p) 0.58672 -0.04184 113 C 8 py Ryd( 3p) 0.00229 1.09092 114 C 8 pz Val( 2p) 0.59907 -0.11525 115 C 8 pz Ryd( 3p) 0.00085 0.63283 116 C 8 dxy Ryd( 3d) 0.00039 2.39824 117 C 8 dxz Ryd( 3d) 0.00022 1.92923 118 C 8 dyz Ryd( 3d) 0.00013 1.82098 119 C 8 dx2y2 Ryd( 3d) 0.00038 2.44013 120 C 8 dz2 Ryd( 3d) 0.00017 2.30516 121 H 9 S Val( 1S) 0.38089 0.09813 122 H 9 S Ryd( 2S) 0.00047 0.63433 123 H 10 S Val( 1S) 0.38340 0.09862 124 H 10 S Ryd( 2S) 0.00045 0.57061 125 H 11 S Val( 1S) 0.37932 0.10027 126 H 11 S Ryd( 2S) 0.00040 0.56992 127 H 12 S Val( 1S) 0.38316 0.09904 128 H 12 S Ryd( 2S) 0.00045 0.57063 129 H 13 S Val( 1S) 0.38142 0.09557 130 H 13 S Ryd( 2S) 0.00053 0.58405 131 H 14 S Val( 1S) 0.38448 0.08708 132 H 14 S Ryd( 2S) 0.00063 0.62499 133 C 15 S Cor( 1S) 0.99974 -10.04881 134 C 15 S Val( 2S) 0.55104 -0.25301 135 C 15 S Ryd( 3S) 0.00015 1.26177 136 C 15 S Ryd( 4S) 0.00001 4.23491 137 C 15 px Val( 2p) 0.53808 -0.06561 138 C 15 px Ryd( 3p) 0.00050 0.56038 139 C 15 py Val( 2p) 0.62208 -0.07912 140 C 15 py Ryd( 3p) 0.00106 0.69994 141 C 15 pz Val( 2p) 0.62109 -0.07759 142 C 15 pz Ryd( 3p) 0.00050 0.63173 143 C 15 dxy Ryd( 3d) 0.00035 2.00042 144 C 15 dxz Ryd( 3d) 0.00026 1.92353 145 C 15 dyz Ryd( 3d) 0.00041 2.07599 146 C 15 dx2y2 Ryd( 3d) 0.00029 2.16961 147 C 15 dz2 Ryd( 3d) 0.00033 2.10603 148 H 16 S Val( 1S) 0.38246 0.09168 149 H 16 S Ryd( 2S) 0.00036 0.64318 150 H 17 S Val( 1S) 0.38559 0.08779 151 H 17 S Ryd( 2S) 0.00063 0.65574 152 H 18 S Val( 1S) 0.38559 0.08779 153 H 18 S Ryd( 2S) 0.00063 0.65574 154 H 19 S Val( 1S) 0.39288 0.07956 155 H 19 S Ryd( 2S) 0.00134 0.67491 156 H 20 S Val( 1S) 0.39288 0.07956 157 H 20 S Ryd( 2S) 0.00134 0.67491 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23824 0.99966 2.23341 0.00516 3.23824 C 2 -0.41028 0.99960 2.40337 0.00732 3.41028 C 3 0.00918 0.99952 1.98359 0.00771 2.99082 C 4 -0.20128 0.99954 2.19526 0.00648 3.20128 C 5 -0.07212 0.99955 2.06553 0.00704 3.07212 C 6 -0.22908 0.99955 2.22234 0.00719 3.22908 C 7 -0.06896 0.99955 2.06233 0.00708 3.06896 C 8 -0.21403 0.99954 2.20803 0.00646 3.21403 H 9 0.11864 0.00000 0.38089 0.00047 0.38136 H 10 0.11615 0.00000 0.38340 0.00045 0.38385 H 11 0.12028 0.00000 0.37932 0.00040 0.37972 H 12 0.11640 0.00000 0.38316 0.00045 0.38360 H 13 0.11805 0.00000 0.38142 0.00053 0.38195 H 14 0.11490 0.00000 0.38448 0.00063 0.38510 C 15 -0.33590 0.99974 2.33230 0.00387 3.33590 H 16 0.11718 0.00000 0.38246 0.00036 0.38282 H 17 0.11378 0.00000 0.38559 0.00063 0.38622 H 18 0.11378 0.00000 0.38559 0.00063 0.38622 H 19 0.10578 0.00000 0.39288 0.00134 0.39422 H 20 0.10578 0.00000 0.39288 0.00134 0.39422 ======================================================================= * Total * -0.50000 8.99624 23.93823 0.06553 33.00000 Natural Population -------------------------------------------------------- Core 8.99624 ( 99.9583% of 9) Valence 23.93823 ( 99.7426% of 24) Natural Minimal Basis 32.93447 ( 99.8014% of 33) Natural Rydberg Basis 0.06553 ( 0.1986% of 33) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.52)2p( 1.72) C 2 [core]2S( 0.50)2p( 1.90)3p( 0.01) C 3 [core]2S( 0.44)2p( 1.55)3p( 0.01) C 4 [core]2S( 0.48)2p( 1.71) C 5 [core]2S( 0.48)2p( 1.59)3p( 0.01) C 6 [core]2S( 0.49)2p( 1.74)3p( 0.01) C 7 [core]2S( 0.48)2p( 1.58)3p( 0.01) C 8 [core]2S( 0.48)2p( 1.73) H 9 1S( 0.38) H 10 1S( 0.38) H 11 1S( 0.38) H 12 1S( 0.38) H 13 1S( 0.38) H 14 1S( 0.38) C 15 [core]2S( 0.55)2p( 1.78) H 16 1S( 0.38) H 17 1S( 0.39) H 18 1S( 0.39) H 19 1S( 0.39) H 20 1S( 0.39) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 31.59809 1.40191 9 21 0 3 3 3 0.02 2(2) 0.90 31.59809 1.40191 9 21 0 3 3 3 0.02 3(1) 0.80 32.19106 0.80894 9 23 0 1 0 3 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99625 ( 99.958% of 9) Valence Lewis 23.19481 ( 96.645% of 24) ================== ============================ Total Lewis 32.19106 ( 97.549% of 33) ----------------------------------------------------- Valence non-Lewis 0.75990 ( 2.303% of 33) Rydberg non-Lewis 0.04904 ( 0.149% of 33) ================== ============================ Total non-Lewis 0.80894 ( 2.451% of 33) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99306) BD ( 1) C 1 - C 2 ( 50.24%) 0.7088* C 1 s( 27.28%)p 2.66( 72.67%)d 0.00( 0.04%) 0.0002 0.5222 -0.0129 0.0004 0.3937 0.0020 0.7561 0.0094 -0.0000 -0.0000 0.0154 0.0000 -0.0000 -0.0102 -0.0099 ( 49.76%) 0.7054* C 2 s( 34.02%)p 1.94( 65.95%)d 0.00( 0.03%) -0.0000 0.5833 -0.0029 0.0006 -0.3714 -0.0137 -0.7220 -0.0009 0.0000 0.0000 0.0122 0.0000 0.0000 -0.0102 -0.0051 2. (0.99530) BD ( 1) C 1 - C 15 ( 50.81%) 0.7128* C 1 s( 27.36%)p 2.65( 72.60%)d 0.00( 0.04%) 0.0001 0.5229 -0.0132 0.0004 -0.8482 -0.0051 0.0807 -0.0116 0.0000 -0.0000 -0.0037 0.0000 -0.0000 0.0163 -0.0090 ( 49.19%) 0.7014* C 15 s( 28.11%)p 2.56( 71.85%)d 0.00( 0.04%) 0.0003 0.5301 -0.0107 0.0018 0.8447 0.0065 -0.0695 -0.0110 0.0000 -0.0000 -0.0025 0.0000 0.0000 0.0171 -0.0100 3. (0.99102) BD ( 1) C 1 - H 19 ( 61.27%) 0.7828* C 1 s( 22.70%)p 3.40( 77.23%)d 0.00( 0.07%) 0.0001 -0.4764 -0.0109 0.0003 -0.2498 0.0045 0.4586 0.0041 0.7067 -0.0102 0.0074 0.0105 -0.0199 0.0044 -0.0115 ( 38.73%) 0.6223* H 19 s(100.00%) -1.0000 -0.0010 4. (0.99102) BD ( 1) C 1 - H 20 ( 61.27%) 0.7828* C 1 s( 22.70%)p 3.40( 77.23%)d 0.00( 0.07%) 0.0001 -0.4764 -0.0109 0.0003 -0.2498 0.0045 0.4586 0.0041 -0.7067 0.0102 0.0074 -0.0105 0.0199 0.0044 -0.0115 ( 38.73%) 0.6223* H 20 s(100.00%) -1.0000 -0.0010 5. (0.99088) BD ( 1) C 2 - C 3 ( 48.62%) 0.6973* C 2 s( 36.78%)p 1.72( 63.19%)d 0.00( 0.04%) 0.0001 0.6064 -0.0062 0.0030 0.7904 0.0127 0.0830 0.0125 0.0000 0.0000 0.0035 0.0000 0.0000 0.0180 -0.0057 ( 51.38%) 0.7168* C 3 s( 34.25%)p 1.92( 65.72%)d 0.00( 0.03%) -0.0001 0.5852 -0.0052 -0.0011 -0.8021 0.0006 -0.1175 0.0055 0.0000 0.0000 0.0039 0.0000 0.0000 0.0138 -0.0101 6. (0.99188) BD ( 1) C 2 - H 14 ( 61.59%) 0.7848* C 2 s( 29.21%)p 2.42( 70.74%)d 0.00( 0.05%) -0.0004 0.5402 0.0165 -0.0015 -0.4861 -0.0024 0.6863 -0.0025 0.0000 0.0000 -0.0191 0.0000 0.0000 -0.0084 -0.0082 ( 38.41%) 0.6198* H 14 s(100.00%) 1.0000 0.0055 7. (0.98732) BD ( 1) C 3 - C 4 ( 50.93%) 0.7137* C 3 s( 32.86%)p 2.04( 67.11%)d 0.00( 0.04%) -0.0001 0.5732 0.0009 0.0001 0.3071 -0.0143 0.7593 0.0051 0.0000 0.0000 0.0108 0.0000 0.0000 -0.0106 -0.0118 ( 49.07%) 0.7005* C 4 s( 34.52%)p 1.90( 65.44%)d 0.00( 0.04%) 0.0000 0.5876 -0.0011 0.0031 -0.3264 -0.0203 -0.7399 0.0013 0.0000 0.0000 0.0112 0.0000 0.0000 -0.0127 -0.0105 8. (0.98701) BD ( 1) C 3 - C 8 ( 50.82%) 0.7129* C 3 s( 32.84%)p 2.04( 67.12%)d 0.00( 0.04%) -0.0002 0.5731 0.0009 0.0006 0.5117 -0.0098 -0.6397 -0.0092 0.0000 0.0000 -0.0150 0.0000 0.0000 -0.0024 -0.0118 ( 49.18%) 0.7013* C 8 s( 34.36%)p 1.91( 65.60%)d 0.00( 0.04%) -0.0000 0.5862 -0.0009 0.0031 -0.5327 -0.0179 0.6098 -0.0065 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0041 -0.0105 9. (0.80465) BD ( 2) C 3 - C 8 ( 36.94%) 0.6078* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0036 0.0000 0.0194 -0.0111 0.0000 0.0000 ( 63.06%) 0.7941* C 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0120 0.0000 0.0023 0.0148 0.0000 0.0000 10. (0.99083) BD ( 1) C 4 - C 5 ( 50.35%) 0.7096* C 4 s( 36.22%)p 1.76( 63.74%)d 0.00( 0.04%) -0.0000 0.6017 -0.0108 0.0002 0.7868 0.0122 0.1304 0.0342 0.0000 0.0000 0.0026 0.0000 0.0000 0.0163 -0.0090 ( 49.65%) 0.7046* C 5 s( 35.55%)p 1.81( 64.41%)d 0.00( 0.04%) -0.0000 0.5961 -0.0096 0.0004 -0.7951 -0.0218 -0.1033 0.0288 0.0000 0.0000 0.0069 0.0000 0.0000 0.0149 -0.0119 11. (0.88866) BD ( 2) C 4 - C 5 ( 58.81%) 0.7669* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0121 0.0000 0.0178 -0.0056 0.0000 0.0000 ( 41.19%) 0.6418* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0110 0.0000 -0.0233 -0.0104 0.0000 0.0000 12. (0.99116) BD ( 1) C 4 - H 13 ( 61.90%) 0.7868* C 4 s( 29.22%)p 2.42( 70.73%)d 0.00( 0.05%) -0.0004 0.5404 0.0126 -0.0018 -0.5222 0.0124 0.6591 -0.0049 0.0000 0.0000 -0.0192 0.0000 0.0000 -0.0043 -0.0110 ( 38.10%) 0.6173* H 13 s(100.00%) 1.0000 0.0028 13. (0.99046) BD ( 1) C 5 - C 6 ( 49.84%) 0.7060* C 5 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) -0.0000 0.5907 -0.0078 0.0003 0.5220 0.0351 -0.6139 0.0075 0.0000 0.0000 -0.0153 0.0000 0.0000 -0.0052 -0.0117 ( 50.16%) 0.7082* C 6 s( 35.04%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0000 0.5919 -0.0062 0.0011 -0.4867 0.0146 0.6411 0.0334 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0016 -0.0096 14. (0.99120) BD ( 1) C 5 - H 12 ( 61.73%) 0.7857* C 5 s( 29.52%)p 2.39( 70.43%)d 0.00( 0.06%) -0.0003 0.5431 0.0127 -0.0011 0.3052 -0.0052 0.7816 -0.0146 0.0000 0.0000 0.0131 0.0000 0.0000 -0.0146 -0.0130 ( 38.27%) 0.6186* H 12 s(100.00%) 1.0000 0.0009 15. (0.99059) BD ( 1) C 6 - C 7 ( 50.16%) 0.7082* C 6 s( 35.10%)p 1.85( 64.87%)d 0.00( 0.04%) -0.0000 0.5924 -0.0063 0.0010 -0.2764 0.0236 -0.7556 -0.0278 0.0000 0.0000 0.0128 0.0000 0.0000 -0.0107 -0.0096 ( 49.84%) 0.7060* C 7 s( 34.99%)p 1.86( 64.97%)d 0.00( 0.04%) -0.0000 0.5915 -0.0079 0.0004 0.3164 0.0356 0.7405 0.0033 0.0000 0.0000 0.0098 0.0000 0.0000 -0.0129 -0.0117 16. (0.86000) BD ( 2) C 6 - C 7 ( 61.21%) 0.7824* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0198 0.0000 -0.0132 -0.0091 0.0000 0.0000 ( 38.79%) 0.6228* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0065 0.0000 0.0018 0.0247 0.0000 0.0000 17. (0.99185) BD ( 1) C 6 - H 11 ( 62.11%) 0.7881* C 6 s( 29.84%)p 2.35( 70.11%)d 0.00( 0.05%) -0.0003 0.5461 0.0131 -0.0006 0.8279 -0.0130 0.1249 -0.0019 0.0000 0.0000 0.0057 0.0000 0.0000 0.0187 -0.0105 ( 37.89%) 0.6155* H 11 s(100.00%) 1.0000 0.0025 18. (0.99074) BD ( 1) C 7 - C 8 ( 49.62%) 0.7044* C 7 s( 35.52%)p 1.81( 64.44%)d 0.00( 0.04%) -0.0000 0.5959 -0.0097 0.0004 -0.7900 -0.0120 -0.1378 -0.0340 0.0000 0.0000 0.0028 0.0000 0.0000 0.0161 -0.0119 ( 50.38%) 0.7098* C 8 s( 36.12%)p 1.77( 63.85%)d 0.00( 0.04%) -0.0000 0.6009 -0.0106 0.0003 0.7902 0.0223 0.1131 -0.0281 0.0000 0.0000 0.0072 0.0000 0.0000 0.0148 -0.0090 19. (0.99126) BD ( 1) C 7 - H 10 ( 61.71%) 0.7856* C 7 s( 29.45%)p 2.39( 70.50%)d 0.00( 0.06%) 0.0003 -0.5425 -0.0128 0.0012 -0.5233 0.0095 0.6564 -0.0125 0.0000 0.0000 0.0192 0.0000 0.0000 0.0045 0.0130 ( 38.29%) 0.6188* H 10 s(100.00%) -1.0000 -0.0009 20. (0.99107) BD ( 1) C 8 - H 9 ( 61.94%) 0.7870* C 8 s( 29.48%)p 2.39( 70.47%)d 0.00( 0.05%) 0.0003 -0.5428 -0.0124 0.0018 0.3005 -0.0112 0.7838 -0.0072 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0147 0.0110 ( 38.06%) 0.6169* H 9 s(100.00%) -1.0000 -0.0024 21. (0.99532) BD ( 1) C 15 - H 16 ( 61.71%) 0.7856* C 15 s( 24.17%)p 3.14( 75.77%)d 0.00( 0.06%) 0.0000 0.4916 0.0007 -0.0006 -0.3728 -0.0084 -0.7865 0.0103 -0.0000 -0.0000 0.0171 0.0000 0.0000 -0.0140 -0.0121 ( 38.29%) 0.6188* H 16 s(100.00%) 1.0000 0.0003 22. (0.99551) BD ( 1) C 15 - H 17 ( 61.52%) 0.7844* C 15 s( 23.86%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 0.4884 0.0041 -0.0005 -0.2706 -0.0139 0.4334 -0.0051 0.7068 -0.0042 -0.0068 -0.0110 0.0177 -0.0037 0.0122 ( 38.48%) 0.6203* H 17 s(100.00%) 1.0000 0.0014 23. (0.99551) BD ( 1) C 15 - H 18 ( 61.52%) 0.7844* C 15 s( 23.86%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 0.4884 0.0041 -0.0005 -0.2706 -0.0139 0.4334 -0.0051 -0.7068 0.0042 -0.0068 0.0110 -0.0177 -0.0037 0.0122 ( 38.48%) 0.6203* H 18 s(100.00%) 1.0000 0.0014 24. (0.99966) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 25. (0.99960) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0003 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 26. (0.99952) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 27. (0.99954) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 28. (0.99955) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 29. (0.99956) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 30. (0.99955) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 31. (0.99954) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 32. (0.99974) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 33. (0.80848) LP ( 1) C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0302 0.0000 0.0091 0.0018 0.0000 0.0000 34. (0.00128) RY*( 1) C 1 s( 2.82%)p32.48( 91.76%)d 1.92( 5.42%) -0.0000 -0.0045 0.1665 0.0223 -0.0050 -0.9409 0.0088 0.1792 -0.0000 0.0000 -0.1126 -0.0000 0.0000 -0.2007 0.0347 35. (0.00103) RY*( 2) C 1 s( 0.00%)p 1.00( 68.79%)d 0.45( 31.21%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0294 0.8289 0.0000 -0.1609 0.5350 -0.0000 0.0000 36. (0.00057) RY*( 3) C 1 s( 0.11%)p99.99( 83.03%)d99.99( 16.86%) -0.0000 0.0053 -0.0079 0.0318 -0.0104 0.2285 -0.0012 0.8820 0.0000 -0.0000 -0.3948 0.0000 -0.0000 -0.0472 0.1028 37. (0.00036) RY*( 4) C 1 s( 0.00%)p 1.00( 10.95%)d 8.13( 89.05%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0056 -0.3309 0.0000 0.6305 0.7020 0.0000 -0.0000 38. (0.00015) RY*( 5) C 1 s( 64.37%)p 0.15( 9.86%)d 0.40( 25.77%) -0.0000 0.0016 0.8021 -0.0154 -0.0059 0.1592 0.0301 -0.2690 -0.0000 0.0000 -0.4834 -0.0000 0.0000 -0.0234 0.1531 39. (0.00003) RY*( 6) C 1 s( 34.79%)p 0.28( 9.62%)d 1.60( 55.59%) 40. (0.00002) RY*( 7) C 1 s( 9.01%)p 0.35( 3.11%)d 9.75( 87.87%) 41. (0.00000) RY*( 8) C 1 s( 86.61%)p 0.03( 2.26%)d 0.13( 11.13%) 42. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 20.36%)d 3.91( 79.64%) 43. (0.00000) RY*(10) C 1 s( 2.24%)p 0.24( 0.53%)d43.35( 97.23%) 44. (0.00199) RY*( 1) C 2 s( 3.42%)p25.87( 88.55%)d 2.35( 8.03%) -0.0000 0.0047 0.1842 0.0163 0.0092 0.3662 -0.0117 -0.8667 -0.0000 -0.0000 -0.2798 -0.0000 -0.0000 -0.0439 0.0084 45. (0.00196) RY*( 2) C 2 s( 0.00%)p 1.00( 96.01%)d 0.04( 3.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0296 0.9794 0.0000 0.0394 -0.1959 0.0000 0.0000 46. (0.00110) RY*( 3) C 2 s( 2.00%)p45.80( 91.75%)d 3.12( 6.24%) 0.0000 -0.0011 0.1389 0.0272 -0.0117 0.8653 -0.0091 0.4105 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.2487 0.0237 47. (0.00020) RY*( 4) C 2 s( 92.61%)p 0.07( 6.54%)d 0.01( 0.84%) -0.0000 -0.0039 0.9584 0.0872 0.0152 -0.2312 -0.0095 0.1079 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0778 0.0469 48. (0.00017) RY*( 5) C 2 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0739 0.0000 0.8399 0.5376 0.0000 0.0000 49. (0.00004) RY*( 6) C 2 s( 16.49%)p 0.29( 4.72%)d 4.78( 78.79%) 50. (0.00001) RY*( 7) C 2 s( 83.93%)p 0.01( 1.15%)d 0.18( 14.92%) 51. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 3.45%)d27.99( 96.55%) 52. (0.00001) RY*( 9) C 2 s( 0.83%)p 8.71( 7.21%)d99.99( 91.96%) 53. (0.00001) RY*(10) C 2 s( 0.69%)p 0.30( 0.21%)d99.99( 99.10%) 54. (0.00286) RY*( 1) C 3 s( 0.13%)p99.99( 95.39%)d35.18( 4.48%) 0.0000 -0.0017 0.0355 0.0036 -0.0099 -0.1992 0.0037 -0.9561 -0.0000 -0.0000 0.1754 -0.0000 -0.0000 -0.1186 -0.0013 55. (0.00268) RY*( 2) C 3 s( 0.97%)p97.72( 94.32%)d 4.89( 4.72%) 0.0000 -0.0124 0.0949 0.0220 -0.0120 -0.9495 -0.0059 0.2035 -0.0000 -0.0000 -0.1140 -0.0000 -0.0000 -0.1843 0.0140 56. (0.00099) RY*( 3) C 3 s( 0.00%)p 1.00( 2.66%)d36.63( 97.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.1618 0.0000 0.9823 -0.0919 0.0000 0.0000 57. (0.00032) RY*( 4) C 3 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 -0.0261 0.0000 0.0890 0.9956 0.0000 0.0000 58. (0.00018) RY*( 5) C 3 s( 95.17%)p 0.02( 1.70%)d 0.03( 3.14%) 0.0000 0.0041 0.9729 -0.0721 -0.0060 0.1299 0.0018 -0.0078 0.0000 0.0000 -0.1512 0.0000 0.0000 -0.0900 0.0201 59. (0.00009) RY*( 6) C 3 s( 0.00%)p 1.00( 97.32%)d 0.03( 2.68%) 60. (0.00007) RY*( 7) C 3 s( 15.61%)p 0.21( 3.23%)d 5.20( 81.16%) 61. (0.00004) RY*( 8) C 3 s( 23.18%)p 0.13( 3.08%)d 3.18( 73.74%) 62. (0.00002) RY*( 9) C 3 s( 63.13%)p 0.03( 2.17%)d 0.55( 34.70%) 63. (0.00001) RY*(10) C 3 s( 1.87%)p 0.09( 0.16%)d52.42( 97.97%) 64. (0.00241) RY*( 1) C 4 s( 0.02%)p99.99( 92.68%)d99.99( 7.30%) -0.0000 0.0102 -0.0096 0.0020 0.0164 0.6825 -0.0216 -0.6784 0.0000 0.0000 -0.2623 0.0000 0.0000 -0.0604 -0.0240 65. (0.00124) RY*( 2) C 4 s( 0.15%)p99.99( 96.93%)d18.96( 2.91%) -0.0000 -0.0138 0.0254 0.0265 -0.0240 0.6962 -0.0153 0.6956 0.0000 0.0000 0.0454 0.0000 0.0000 -0.1617 0.0306 66. (0.00043) RY*( 3) C 4 s( 0.00%)p 1.00( 96.39%)d 0.04( 3.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9817 0.0000 0.0048 -0.1899 0.0000 0.0000 67. (0.00023) RY*( 4) C 4 s( 0.00%)p 1.00( 1.07%)d92.08( 98.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.1031 0.0000 0.8266 0.5532 0.0000 0.0000 68. (0.00014) RY*( 5) C 4 s( 96.57%)p 0.00( 0.34%)d 0.03( 3.09%) -0.0000 0.0014 0.9735 0.1337 0.0189 -0.0502 -0.0060 -0.0222 0.0000 0.0000 -0.0756 0.0000 0.0000 -0.1511 0.0489 69. (0.00004) RY*( 6) C 4 s( 8.89%)p 0.22( 1.94%)d10.02( 89.17%) 70. (0.00001) RY*( 7) C 4 s( 91.27%)p 0.01( 0.50%)d 0.09( 8.23%) 71. (0.00001) RY*( 8) C 4 s( 0.00%)p 1.00( 2.57%)d37.90( 97.43%) 72. (0.00001) RY*( 9) C 4 s( 2.01%)p 3.55( 7.14%)d45.14( 90.84%) 73. (0.00001) RY*(10) C 4 s( 1.12%)p 0.49( 0.55%)d87.67( 98.33%) 74. (0.00243) RY*( 1) C 5 s( 0.21%)p99.99( 92.61%)d34.08( 7.17%) -0.0000 -0.0124 0.0420 0.0136 0.0113 0.3385 0.0298 0.9003 0.0000 0.0000 -0.1803 0.0000 0.0000 0.1960 0.0285 75. (0.00148) RY*( 2) C 5 s( 0.40%)p99.99( 98.30%)d 3.28( 1.31%) 0.0000 0.0007 0.0629 0.0045 -0.0380 0.9259 0.0133 -0.3523 0.0000 0.0000 0.0816 0.0000 0.0000 0.0795 0.0084 76. (0.00057) RY*( 3) C 5 s( 0.00%)p 1.00( 4.27%)d22.44( 95.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0197 0.2056 0.0000 0.9087 -0.3627 0.0000 0.0000 77. (0.00016) RY*( 4) C 5 s( 0.00%)p 1.00( 86.36%)d 0.16( 13.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.9293 0.0000 -0.2976 -0.2187 0.0000 0.0000 78. (0.00013) RY*( 5) C 5 s( 96.90%)p 0.00( 0.41%)d 0.03( 2.69%) 0.0000 0.0033 0.9798 0.0943 -0.0063 -0.0562 -0.0192 0.0221 0.0000 0.0000 0.0977 0.0000 0.0000 -0.1304 0.0197 79. (0.00005) RY*( 6) C 5 s( 0.33%)p 4.16( 1.36%)d99.99( 98.32%) 80. (0.00001) RY*( 7) C 5 s( 99.65%)p 0.00( 0.02%)d 0.00( 0.33%) 81. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 9.44%)d 9.59( 90.56%) 82. (0.00001) RY*( 9) C 5 s( 2.46%)p 2.98( 7.33%)d36.69( 90.21%) 83. (0.00001) RY*(10) C 5 s( 0.09%)p 0.79( 0.07%)d99.99( 99.83%) 84. (0.00234) RY*( 1) C 6 s( 0.43%)p99.99( 91.85%)d17.81( 7.72%) -0.0000 -0.0136 0.0622 0.0167 0.0296 0.9467 0.0042 0.1460 0.0000 0.0000 -0.0814 0.0000 0.0000 -0.2637 0.0321 85. (0.00129) RY*( 2) C 6 s( 0.00%)p 1.00( 98.43%)d 0.02( 1.57%) -0.0000 0.0001 0.0046 0.0008 0.0057 -0.1508 -0.0403 0.9798 0.0000 0.0000 0.1202 0.0000 0.0000 -0.0348 -0.0000 86. (0.00065) RY*( 3) C 6 s( 0.00%)p 1.00( 92.87%)d 0.08( 7.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.9636 0.0000 -0.2589 -0.0653 0.0000 0.0000 87. (0.00025) RY*( 4) C 6 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.0255 0.0000 -0.1538 0.9877 0.0000 0.0000 88. (0.00010) RY*( 5) C 6 s( 96.19%)p 0.00( 0.05%)d 0.04( 3.76%) 89. (0.00005) RY*( 6) C 6 s( 0.01%)p 1.00( 1.61%)d61.05( 98.38%) 90. (0.00003) RY*( 7) C 6 s( 47.47%)p 0.00( 0.20%)d 1.10( 52.33%) 91. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 7.08%)d13.11( 92.92%) 92. (0.00001) RY*( 9) C 6 s( 5.73%)p 1.38( 7.93%)d15.07( 86.34%) 93. (0.00000) RY*(10) C 6 s( 50.20%)p 0.00( 0.01%)d 0.99( 49.79%) 94. (0.00247) RY*( 1) C 7 s( 0.25%)p99.99( 92.73%)d28.56( 7.03%) -0.0000 -0.0124 0.0462 0.0133 0.0203 0.5768 -0.0246 -0.7704 -0.0000 -0.0000 0.2576 -0.0000 -0.0000 0.0557 0.0285 95. (0.00149) RY*( 2) C 7 s( 0.44%)p99.99( 98.24%)d 3.02( 1.32%) 0.0000 0.0004 0.0660 0.0048 -0.0319 0.7895 -0.0243 0.5980 0.0000 0.0000 -0.0164 0.0000 0.0000 0.1135 0.0081 96. (0.00061) RY*( 3) C 7 s( 0.00%)p 1.00( 1.68%)d58.54( 98.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0161 0.1286 0.0000 0.7656 0.6302 0.0000 0.0000 97. (0.00015) RY*( 4) C 7 s( 0.00%)p 1.00( 87.03%)d 0.15( 12.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.9329 0.0000 -0.3090 0.1850 0.0000 0.0000 98. (0.00014) RY*( 5) C 7 s( 97.09%)p 0.00( 0.41%)d 0.03( 2.50%) 0.0000 0.0035 0.9811 0.0915 -0.0123 -0.0522 0.0165 -0.0310 0.0000 0.0000 -0.1407 0.0000 0.0000 -0.0699 0.0186 99. (0.00005) RY*( 6) C 7 s( 0.29%)p 4.81( 1.40%)d99.99( 98.31%) 100. (0.00001) RY*( 7) C 7 s( 99.76%)p 0.00( 0.02%)d 0.00( 0.22%) 101. (0.00000) RY*( 8) C 7 s( 0.00%)p 1.00( 11.35%)d 7.81( 88.65%) 102. (0.00001) RY*( 9) C 7 s( 2.12%)p 3.41( 7.23%)d42.79( 90.65%) 103. (0.00001) RY*(10) C 7 s( 0.09%)p 0.79( 0.07%)d99.99( 99.83%) 104. (0.00220) RY*( 1) C 8 s( 0.01%)p99.99( 92.19%)d99.99( 7.80%) 0.0000 0.0109 -0.0025 -0.0001 0.0124 0.3382 0.0232 0.8983 0.0000 0.0000 0.1952 0.0000 0.0000 -0.1977 -0.0274 105. (0.00122) RY*( 2) C 8 s( 0.16%)p99.99( 97.21%)d15.99( 2.62%) -0.0000 -0.0138 0.0293 0.0243 -0.0257 0.9218 0.0107 -0.3486 0.0000 0.0000 -0.1077 0.0000 0.0000 -0.1185 0.0244 106. (0.00068) RY*( 3) C 8 s( 0.00%)p 1.00( 97.24%)d 0.03( 2.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 0.9861 0.0000 -0.0455 0.1597 0.0000 0.0000 107. (0.00022) RY*( 4) C 8 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 0.0946 0.0000 0.9443 -0.3151 0.0000 0.0000 108. (0.00014) RY*( 5) C 8 s( 96.28%)p 0.00( 0.43%)d 0.03( 3.29%) 0.0000 0.0012 0.9731 0.1260 0.0162 -0.0625 0.0109 -0.0058 0.0000 0.0000 -0.0240 0.0000 0.0000 -0.1736 0.0467 109. (0.00004) RY*( 6) C 8 s( 10.62%)p 0.16( 1.70%)d 8.26( 87.68%) 110. (0.00001) RY*( 7) C 8 s( 82.98%)p 0.01( 1.08%)d 0.19( 15.95%) 111. (0.00001) RY*( 8) C 8 s( 0.00%)p 1.00( 1.88%)d52.06( 98.12%) 112. (0.00002) RY*( 9) C 8 s( 8.70%)p 0.81( 7.06%)d 9.68( 84.24%) 113. (0.00001) RY*(10) C 8 s( 1.29%)p 0.33( 0.42%)d76.09( 98.29%) 114. (0.00047) RY*( 1) H 9 s(100.00%) -0.0024 1.0000 115. (0.00045) RY*( 1) H 10 s(100.00%) -0.0009 1.0000 116. (0.00040) RY*( 1) H 11 s(100.00%) -0.0025 1.0000 117. (0.00045) RY*( 1) H 12 s(100.00%) -0.0009 1.0000 118. (0.00054) RY*( 1) H 13 s(100.00%) -0.0028 1.0000 119. (0.00063) RY*( 1) H 14 s(100.00%) -0.0055 1.0000 120. (0.00114) RY*( 1) C 15 s( 1.87%)p46.86( 87.57%)d 5.65( 10.57%) 0.0000 -0.0089 0.1358 0.0133 -0.0036 -0.2775 -0.0201 -0.8934 -0.0000 0.0000 -0.3161 0.0000 -0.0000 -0.0182 0.0735 121. (0.00062) RY*( 2) C 15 s( 0.00%)p 1.00( 77.95%)d 0.28( 22.05%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0162 0.8827 -0.0000 0.4402 -0.1637 -0.0000 0.0000 122. (0.00014) RY*( 3) C 15 s( 10.20%)p 8.74( 89.12%)d 0.07( 0.67%) -0.0000 -0.0107 0.3141 -0.0568 0.0222 -0.8950 -0.0019 0.2995 -0.0000 0.0000 0.0781 -0.0000 -0.0000 -0.0082 0.0241 123. (0.00005) RY*( 4) C 15 s( 81.67%)p 0.11( 8.69%)d 0.12( 9.64%) 124. (0.00003) RY*( 5) C 15 s( 0.00%)p 1.00( 15.85%)d 5.31( 84.15%) 125. (0.00000) RY*( 6) C 15 s( 8.52%)p 1.40( 11.92%)d 9.34( 79.56%) 126. (0.00000) RY*( 7) C 15 s( 0.00%)p 1.00( 6.29%)d14.90( 93.71%) 127. (0.00000) RY*( 8) C 15 s( 97.73%)p 0.02( 2.15%)d 0.00( 0.13%) 128. (0.00001) RY*( 9) C 15 s( 0.01%)p 8.93( 0.10%)d99.99( 99.89%) 129. (0.00000) RY*(10) C 15 s( 0.01%)p45.71( 0.59%)d99.99( 99.40%) 130. (0.00036) RY*( 1) H 16 s(100.00%) -0.0003 1.0000 131. (0.00063) RY*( 1) H 17 s(100.00%) -0.0014 1.0000 132. (0.00063) RY*( 1) H 18 s(100.00%) -0.0014 1.0000 133. (0.00135) RY*( 1) H 19 s(100.00%) -0.0010 1.0000 134. (0.00135) RY*( 1) H 20 s(100.00%) -0.0010 1.0000 135. (0.00645) BD*( 1) C 1 - C 2 ( 49.76%) 0.7054* C 1 s( 27.28%)p 2.66( 72.67%)d 0.00( 0.04%) -0.0002 -0.5222 0.0129 -0.0004 -0.3937 -0.0020 -0.7561 -0.0094 0.0000 0.0000 -0.0154 -0.0000 0.0000 0.0102 0.0099 ( 50.24%) -0.7088* C 2 s( 34.02%)p 1.94( 65.95%)d 0.00( 0.03%) 0.0000 -0.5833 0.0029 -0.0006 0.3714 0.0137 0.7220 0.0009 -0.0000 -0.0000 -0.0122 -0.0000 -0.0000 0.0102 0.0051 136. (0.00270) BD*( 1) C 1 - C 15 ( 49.19%) 0.7014* C 1 s( 27.36%)p 2.65( 72.60%)d 0.00( 0.04%) -0.0001 -0.5229 0.0132 -0.0004 0.8482 0.0051 -0.0807 0.0116 -0.0000 0.0000 0.0037 -0.0000 0.0000 -0.0163 0.0090 ( 50.81%) -0.7128* C 15 s( 28.11%)p 2.56( 71.85%)d 0.00( 0.04%) -0.0003 -0.5301 0.0107 -0.0018 -0.8447 -0.0065 0.0695 0.0110 -0.0000 0.0000 0.0025 -0.0000 -0.0000 -0.0171 0.0100 137. (0.01485) BD*( 1) C 1 - H 19 ( 38.73%) 0.6223* C 1 s( 22.70%)p 3.40( 77.23%)d 0.00( 0.07%) -0.0001 0.4764 0.0109 -0.0003 0.2498 -0.0045 -0.4586 -0.0041 -0.7067 0.0102 -0.0074 -0.0105 0.0199 -0.0044 0.0115 ( 61.27%) -0.7828* H 19 s(100.00%) 1.0000 0.0010 138. (0.01485) BD*( 1) C 1 - H 20 ( 38.73%) 0.6223* C 1 s( 22.70%)p 3.40( 77.23%)d 0.00( 0.07%) -0.0001 0.4764 0.0109 -0.0003 0.2498 -0.0045 -0.4586 -0.0041 0.7067 -0.0102 -0.0074 0.0105 -0.0199 -0.0044 0.0115 ( 61.27%) -0.7828* H 20 s(100.00%) 1.0000 0.0010 139. (0.00890) BD*( 1) C 2 - C 3 ( 51.38%) 0.7168* C 2 s( 36.78%)p 1.72( 63.19%)d 0.00( 0.04%) 0.0001 0.6064 -0.0062 0.0030 0.7904 0.0127 0.0830 0.0125 0.0000 0.0000 0.0035 0.0000 0.0000 0.0180 -0.0057 ( 48.62%) -0.6973* C 3 s( 34.25%)p 1.92( 65.72%)d 0.00( 0.03%) -0.0001 0.5852 -0.0052 -0.0011 -0.8021 0.0006 -0.1175 0.0055 0.0000 0.0000 0.0039 0.0000 0.0000 0.0138 -0.0101 140. (0.00560) BD*( 1) C 2 - H 14 ( 38.41%) 0.6198* C 2 s( 29.21%)p 2.42( 70.74%)d 0.00( 0.05%) 0.0004 -0.5402 -0.0165 0.0015 0.4861 0.0024 -0.6863 0.0025 -0.0000 -0.0000 0.0191 -0.0000 -0.0000 0.0084 0.0082 ( 61.59%) -0.7848* H 14 s(100.00%) -1.0000 -0.0055 141. (0.01138) BD*( 1) C 3 - C 4 ( 49.07%) 0.7005* C 3 s( 32.86%)p 2.04( 67.11%)d 0.00( 0.04%) 0.0001 -0.5732 -0.0009 -0.0001 -0.3071 0.0143 -0.7593 -0.0051 -0.0000 -0.0000 -0.0108 -0.0000 -0.0000 0.0106 0.0118 ( 50.93%) -0.7137* C 4 s( 34.52%)p 1.90( 65.44%)d 0.00( 0.04%) -0.0000 -0.5876 0.0011 -0.0031 0.3264 0.0203 0.7399 -0.0013 -0.0000 -0.0000 -0.0112 -0.0000 -0.0000 0.0127 0.0105 142. (0.01280) BD*( 1) C 3 - C 8 ( 49.18%) 0.7013* C 3 s( 32.84%)p 2.04( 67.12%)d 0.00( 0.04%) 0.0002 -0.5731 -0.0009 -0.0006 -0.5117 0.0098 0.6397 0.0092 -0.0000 -0.0000 0.0150 -0.0000 -0.0000 0.0024 0.0118 ( 50.82%) -0.7129* C 8 s( 34.36%)p 1.91( 65.60%)d 0.00( 0.04%) 0.0000 -0.5862 0.0009 -0.0031 0.5327 0.0179 -0.6098 0.0065 -0.0000 -0.0000 0.0164 -0.0000 -0.0000 0.0041 0.0105 143. (0.24895) BD*( 2) C 3 - C 8 ( 63.06%) 0.7941* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0036 0.0000 0.0194 -0.0111 0.0000 0.0000 ( 36.94%) -0.6078* C 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0120 0.0000 0.0023 0.0148 0.0000 0.0000 144. (0.00667) BD*( 1) C 4 - C 5 ( 49.65%) 0.7046* C 4 s( 36.22%)p 1.76( 63.74%)d 0.00( 0.04%) 0.0000 -0.6017 0.0108 -0.0002 -0.7868 -0.0122 -0.1304 -0.0342 -0.0000 -0.0000 -0.0026 -0.0000 -0.0000 -0.0163 0.0090 ( 50.35%) -0.7096* C 5 s( 35.55%)p 1.81( 64.41%)d 0.00( 0.04%) 0.0000 -0.5961 0.0096 -0.0004 0.7951 0.0218 0.1033 -0.0288 -0.0000 -0.0000 -0.0069 -0.0000 -0.0000 -0.0149 0.0119 145. (0.16077) BD*( 2) C 4 - C 5 ( 41.19%) 0.6418* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0121 -0.0000 -0.0178 0.0056 -0.0000 -0.0000 ( 58.81%) -0.7669* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0110 -0.0000 0.0233 0.0104 -0.0000 -0.0000 146. (0.00611) BD*( 1) C 4 - H 13 ( 38.10%) 0.6173* C 4 s( 29.22%)p 2.42( 70.73%)d 0.00( 0.05%) 0.0004 -0.5404 -0.0126 0.0018 0.5222 -0.0124 -0.6591 0.0049 -0.0000 -0.0000 0.0192 -0.0000 -0.0000 0.0043 0.0110 ( 61.90%) -0.7868* H 13 s(100.00%) -1.0000 -0.0028 147. (0.00784) BD*( 1) C 5 - C 6 ( 50.16%) 0.7082* C 5 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) -0.0000 0.5907 -0.0078 0.0003 0.5220 0.0351 -0.6139 0.0075 0.0000 0.0000 -0.0153 0.0000 0.0000 -0.0052 -0.0117 ( 49.84%) -0.7060* C 6 s( 35.04%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0000 0.5919 -0.0062 0.0011 -0.4867 0.0146 0.6411 0.0334 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0016 -0.0096 148. (0.00625) BD*( 1) C 5 - H 12 ( 38.27%) 0.6186* C 5 s( 29.52%)p 2.39( 70.43%)d 0.00( 0.06%) 0.0003 -0.5431 -0.0127 0.0011 -0.3052 0.0052 -0.7816 0.0146 -0.0000 -0.0000 -0.0131 -0.0000 -0.0000 0.0146 0.0130 ( 61.73%) -0.7857* H 12 s(100.00%) -1.0000 -0.0009 149. (0.00780) BD*( 1) C 6 - C 7 ( 49.84%) 0.7060* C 6 s( 35.10%)p 1.85( 64.87%)d 0.00( 0.04%) 0.0000 -0.5924 0.0063 -0.0010 0.2764 -0.0236 0.7556 0.0278 -0.0000 -0.0000 -0.0128 -0.0000 -0.0000 0.0107 0.0096 ( 50.16%) -0.7082* C 7 s( 34.99%)p 1.86( 64.97%)d 0.00( 0.04%) 0.0000 -0.5915 0.0079 -0.0004 -0.3164 -0.0356 -0.7405 -0.0033 -0.0000 -0.0000 -0.0098 -0.0000 -0.0000 0.0129 0.0117 150. (0.20285) BD*( 2) C 6 - C 7 ( 38.79%) 0.6228* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0198 -0.0000 0.0132 0.0091 -0.0000 -0.0000 ( 61.21%) -0.7824* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0065 -0.0000 -0.0018 -0.0247 -0.0000 -0.0000 151. (0.00570) BD*( 1) C 6 - H 11 ( 37.89%) 0.6155* C 6 s( 29.84%)p 2.35( 70.11%)d 0.00( 0.05%) 0.0003 -0.5461 -0.0131 0.0006 -0.8279 0.0130 -0.1249 0.0019 -0.0000 -0.0000 -0.0057 -0.0000 -0.0000 -0.0187 0.0105 ( 62.11%) -0.7881* H 11 s(100.00%) -1.0000 -0.0025 152. (0.00675) BD*( 1) C 7 - C 8 ( 50.38%) 0.7098* C 7 s( 35.52%)p 1.81( 64.44%)d 0.00( 0.04%) -0.0000 0.5959 -0.0097 0.0004 -0.7900 -0.0120 -0.1378 -0.0340 0.0000 0.0000 0.0028 0.0000 0.0000 0.0161 -0.0119 ( 49.62%) -0.7044* C 8 s( 36.12%)p 1.77( 63.85%)d 0.00( 0.04%) -0.0000 0.6009 -0.0106 0.0003 0.7902 0.0223 0.1131 -0.0281 0.0000 0.0000 0.0072 0.0000 0.0000 0.0148 -0.0090 153. (0.00625) BD*( 1) C 7 - H 10 ( 38.29%) 0.6188* C 7 s( 29.45%)p 2.39( 70.50%)d 0.00( 0.06%) -0.0003 0.5425 0.0128 -0.0012 0.5233 -0.0095 -0.6564 0.0125 -0.0000 -0.0000 -0.0192 -0.0000 -0.0000 -0.0045 -0.0130 ( 61.71%) -0.7856* H 10 s(100.00%) 1.0000 0.0009 154. (0.00595) BD*( 1) C 8 - H 9 ( 38.06%) 0.6169* C 8 s( 29.48%)p 2.39( 70.47%)d 0.00( 0.05%) -0.0003 0.5428 0.0124 -0.0018 -0.3005 0.0112 -0.7838 0.0072 -0.0000 -0.0000 0.0132 -0.0000 -0.0000 -0.0147 -0.0110 ( 61.94%) -0.7870* H 9 s(100.00%) 1.0000 0.0024 155. (0.00221) BD*( 1) C 15 - H 16 ( 38.29%) 0.6188* C 15 s( 24.17%)p 3.14( 75.77%)d 0.00( 0.06%) -0.0000 -0.4916 -0.0007 0.0006 0.3728 0.0084 0.7865 -0.0103 0.0000 0.0000 -0.0171 -0.0000 -0.0000 0.0140 0.0121 ( 61.71%) -0.7856* H 16 s(100.00%) -1.0000 -0.0003 156. (0.00414) BD*( 1) C 15 - H 17 ( 38.48%) 0.6203* C 15 s( 23.86%)p 3.19( 76.08%)d 0.00( 0.06%) -0.0000 -0.4884 -0.0041 0.0005 0.2706 0.0139 -0.4334 0.0051 -0.7068 0.0042 0.0068 0.0110 -0.0177 0.0037 -0.0122 ( 61.52%) -0.7844* H 17 s(100.00%) -1.0000 -0.0014 157. (0.00414) BD*( 1) C 15 - H 18 ( 38.48%) 0.6203* C 15 s( 23.86%)p 3.19( 76.08%)d 0.00( 0.06%) -0.0000 -0.4884 -0.0041 0.0005 0.2706 0.0139 -0.4334 0.0051 0.7068 -0.0042 0.0068 -0.0110 0.0177 0.0037 -0.0122 ( 61.52%) -0.7844* H 18 s(100.00%) -1.0000 -0.0014 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) C 3 - C 4 90.0 67.1 90.0 69.0 2.0 90.0 244.9 2.2 8. BD ( 1) C 3 - C 8 90.0 310.0 90.0 307.7 2.3 90.0 132.4 2.4 9. BD ( 2) C 3 - C 8 90.0 310.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 8.5 90.0 11.6 3.2 90.0 185.2 3.3 11. BD ( 2) C 4 - C 5 90.0 8.5 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 308.9 90.0 312.6 3.7 90.0 125.0 3.9 15. BD ( 1) C 6 - C 7 90.0 248.3 90.0 252.1 3.8 90.0 64.7 3.6 16. BD ( 2) C 6 - C 7 90.0 248.3 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 7 - C 8 90.0 189.0 90.0 192.1 3.1 90.0 6.0 3.0 33. LP ( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 143. BD*( 2) C 3 - C 8 90.0 310.0 0.0 0.0 90.0 0.0 0.0 90.0 145. BD*( 2) C 4 - C 5 90.0 8.5 0.0 0.0 90.0 0.0 0.0 90.0 150. BD*( 2) C 6 - C 7 90.0 248.3 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 54. RY*( 1) C 3 0.80 1.84 0.049 1. BD ( 1) C 1 - C 2 / 55. RY*( 2) C 3 0.48 1.90 0.038 1. BD ( 1) C 1 - C 2 /120. RY*( 1) C 15 0.52 1.52 0.036 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 1 - C 15 0.32 1.01 0.023 1. BD ( 1) C 1 - C 2 /137. BD*( 1) C 1 - H 19 0.25 1.06 0.021 1. BD ( 1) C 1 - C 2 /138. BD*( 1) C 1 - H 20 0.25 1.06 0.021 1. BD ( 1) C 1 - C 2 /139. BD*( 1) C 2 - C 3 0.63 1.19 0.035 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 3 - C 4 1.53 1.17 0.054 1. BD ( 1) C 1 - C 2 /155. BD*( 1) C 15 - H 16 0.67 1.08 0.034 2. BD ( 1) C 1 - C 15 / 44. RY*( 1) C 2 0.38 1.77 0.033 2. BD ( 1) C 1 - C 15 / 46. RY*( 3) C 2 0.26 1.50 0.025 2. BD ( 1) C 1 - C 15 /135. BD*( 1) C 1 - C 2 0.44 1.02 0.027 2. BD ( 1) C 1 - C 15 /137. BD*( 1) C 1 - H 19 0.26 1.03 0.021 2. BD ( 1) C 1 - C 15 /138. BD*( 1) C 1 - H 20 0.26 1.03 0.021 2. BD ( 1) C 1 - C 15 /139. BD*( 1) C 2 - C 3 1.25 1.16 0.048 2. BD ( 1) C 1 - C 15 /155. BD*( 1) C 15 - H 16 0.25 1.05 0.021 3. BD ( 1) C 1 - H 19 / 45. RY*( 2) C 2 0.45 1.13 0.029 3. BD ( 1) C 1 - H 19 /121. RY*( 2) C 15 0.26 1.46 0.025 3. BD ( 1) C 1 - H 19 /140. BD*( 1) C 2 - H 14 0.72 0.96 0.033 3. BD ( 1) C 1 - H 19 /156. BD*( 1) C 15 - H 17 1.39 0.94 0.046 4. BD ( 1) C 1 - H 20 / 45. RY*( 2) C 2 0.45 1.13 0.029 4. BD ( 1) C 1 - H 20 /121. RY*( 2) C 15 0.26 1.46 0.025 4. BD ( 1) C 1 - H 20 /140. BD*( 1) C 2 - H 14 0.72 0.96 0.033 4. BD ( 1) C 1 - H 20 /157. BD*( 1) C 15 - H 18 1.39 0.94 0.046 5. BD ( 1) C 2 - C 3 / 34. RY*( 1) C 1 0.32 1.55 0.028 5. BD ( 1) C 2 - C 3 / 64. RY*( 1) C 4 0.68 1.97 0.046 5. BD ( 1) C 2 - C 3 /104. RY*( 1) C 8 0.51 1.97 0.040 5. BD ( 1) C 2 - C 3 /135. BD*( 1) C 1 - C 2 0.43 1.12 0.028 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 1 - C 15 0.56 1.08 0.031 5. BD ( 1) C 2 - C 3 /141. BD*( 1) C 3 - C 4 1.44 1.24 0.053 5. BD ( 1) C 2 - C 3 /142. BD*( 1) C 3 - C 8 1.60 1.24 0.056 5. BD ( 1) C 2 - C 3 /144. BD*( 1) C 4 - C 5 0.82 1.29 0.041 5. BD ( 1) C 2 - C 3 /152. BD*( 1) C 7 - C 8 0.78 1.29 0.040 6. BD ( 1) C 2 - H 14 / 34. RY*( 1) C 1 0.38 1.38 0.029 6. BD ( 1) C 2 - H 14 / 54. RY*( 1) C 3 0.74 1.73 0.045 6. BD ( 1) C 2 - H 14 /137. BD*( 1) C 1 - H 19 0.44 0.95 0.026 6. BD ( 1) C 2 - H 14 /138. BD*( 1) C 1 - H 20 0.44 0.95 0.026 6. BD ( 1) C 2 - H 14 /142. BD*( 1) C 3 - C 8 2.64 1.07 0.067 7. BD ( 1) C 3 - C 4 / 44. RY*( 1) C 2 0.68 1.84 0.045 7. BD ( 1) C 3 - C 4 / 74. RY*( 1) C 5 0.38 1.94 0.035 7. BD ( 1) C 3 - C 4 / 75. RY*( 2) C 5 0.80 1.38 0.042 7. BD ( 1) C 3 - C 4 /105. RY*( 2) C 8 0.28 1.50 0.026 7. BD ( 1) C 3 - C 4 /135. BD*( 1) C 1 - C 2 1.16 1.10 0.045 7. BD ( 1) C 3 - C 4 /139. BD*( 1) C 2 - C 3 1.45 1.23 0.053 7. BD ( 1) C 3 - C 4 /142. BD*( 1) C 3 - C 8 1.34 1.22 0.051 7. BD ( 1) C 3 - C 4 /144. BD*( 1) C 4 - C 5 1.15 1.27 0.048 7. BD ( 1) C 3 - C 4 /146. BD*( 1) C 4 - H 13 0.40 1.14 0.027 7. BD ( 1) C 3 - C 4 /148. BD*( 1) C 5 - H 12 1.16 1.14 0.046 7. BD ( 1) C 3 - C 4 /154. BD*( 1) C 8 - H 9 1.04 1.14 0.044 8. BD ( 1) C 3 - C 8 / 44. RY*( 1) C 2 0.40 1.84 0.035 8. BD ( 1) C 3 - C 8 / 64. RY*( 1) C 4 0.26 1.95 0.029 8. BD ( 1) C 3 - C 8 / 94. RY*( 1) C 7 0.41 1.93 0.036 8. BD ( 1) C 3 - C 8 / 95. RY*( 2) C 7 0.77 1.38 0.041 8. BD ( 1) C 3 - C 8 /139. BD*( 1) C 2 - C 3 1.56 1.23 0.056 8. BD ( 1) C 3 - C 8 /140. BD*( 1) C 2 - H 14 0.74 1.13 0.037 8. BD ( 1) C 3 - C 8 /141. BD*( 1) C 3 - C 4 1.33 1.22 0.051 8. BD ( 1) C 3 - C 8 /146. BD*( 1) C 4 - H 13 0.98 1.14 0.042 8. BD ( 1) C 3 - C 8 /152. BD*( 1) C 7 - C 8 1.22 1.27 0.050 8. BD ( 1) C 3 - C 8 /153. BD*( 1) C 7 - H 10 1.13 1.14 0.046 8. BD ( 1) C 3 - C 8 /154. BD*( 1) C 8 - H 9 0.44 1.14 0.029 9. BD ( 2) C 3 - C 8 / 45. RY*( 2) C 2 0.37 0.88 0.025 9. BD ( 2) C 3 - C 8 / 66. RY*( 3) C 4 0.47 0.89 0.029 9. BD ( 2) C 3 - C 8 / 97. RY*( 4) C 7 0.98 0.99 0.044 9. BD ( 2) C 3 - C 8 /143. BD*( 2) C 3 - C 8 0.53 0.27 0.015 9. BD ( 2) C 3 - C 8 /145. BD*( 2) C 4 - C 5 5.12 0.27 0.048 9. BD ( 2) C 3 - C 8 /150. BD*( 2) C 6 - C 7 18.38 0.27 0.089 10. BD ( 1) C 4 - C 5 / 54. RY*( 1) C 3 0.30 1.91 0.030 10. BD ( 1) C 4 - C 5 / 55. RY*( 2) C 3 0.96 1.97 0.055 10. BD ( 1) C 4 - C 5 / 84. RY*( 1) C 6 0.34 1.97 0.033 10. BD ( 1) C 4 - C 5 / 85. RY*( 2) C 6 0.66 1.40 0.039 10. BD ( 1) C 4 - C 5 /139. BD*( 1) C 2 - C 3 1.43 1.26 0.053 10. BD ( 1) C 4 - C 5 /141. BD*( 1) C 3 - C 4 1.26 1.24 0.050 10. BD ( 1) C 4 - C 5 /146. BD*( 1) C 4 - H 13 0.61 1.16 0.034 10. BD ( 1) C 4 - C 5 /147. BD*( 1) C 5 - C 6 1.31 1.27 0.052 10. BD ( 1) C 4 - C 5 /148. BD*( 1) C 5 - H 12 0.60 1.17 0.034 10. BD ( 1) C 4 - C 5 /151. BD*( 1) C 6 - H 11 1.09 1.17 0.045 11. BD ( 2) C 4 - C 5 / 57. RY*( 4) C 3 0.26 2.17 0.032 11. BD ( 2) C 4 - C 5 / 59. RY*( 6) C 3 0.46 0.99 0.029 11. BD ( 2) C 4 - C 5 / 86. RY*( 3) C 6 0.52 0.93 0.029 11. BD ( 2) C 4 - C 5 /143. BD*( 2) C 3 - C 8 11.44 0.28 0.077 11. BD ( 2) C 4 - C 5 /145. BD*( 2) C 4 - C 5 0.27 0.29 0.011 11. BD ( 2) C 4 - C 5 /150. BD*( 2) C 6 - C 7 5.06 0.28 0.050 12. BD ( 1) C 4 - H 13 / 55. RY*( 2) C 3 0.60 1.79 0.042 12. BD ( 1) C 4 - H 13 / 74. RY*( 1) C 5 0.58 1.79 0.041 12. BD ( 1) C 4 - H 13 /141. BD*( 1) C 3 - C 4 0.31 1.06 0.023 12. BD ( 1) C 4 - H 13 /142. BD*( 1) C 3 - C 8 1.93 1.07 0.057 12. BD ( 1) C 4 - H 13 /144. BD*( 1) C 4 - C 5 0.44 1.12 0.028 12. BD ( 1) C 4 - H 13 /147. BD*( 1) C 5 - C 6 1.90 1.09 0.058 13. BD ( 1) C 5 - C 6 / 64. RY*( 1) C 4 0.28 1.97 0.030 13. BD ( 1) C 5 - C 6 / 65. RY*( 2) C 4 0.82 1.47 0.044 13. BD ( 1) C 5 - C 6 / 94. RY*( 1) C 7 0.34 1.95 0.033 13. BD ( 1) C 5 - C 6 / 95. RY*( 2) C 7 0.73 1.40 0.040 13. BD ( 1) C 5 - C 6 /144. BD*( 1) C 4 - C 5 1.34 1.28 0.052 13. BD ( 1) C 5 - C 6 /146. BD*( 1) C 4 - H 13 1.20 1.15 0.047 13. BD ( 1) C 5 - C 6 /148. BD*( 1) C 5 - H 12 0.54 1.16 0.032 13. BD ( 1) C 5 - C 6 /149. BD*( 1) C 6 - C 7 1.10 1.26 0.047 13. BD ( 1) C 5 - C 6 /151. BD*( 1) C 6 - H 11 0.51 1.16 0.031 13. BD ( 1) C 5 - C 6 /153. BD*( 1) C 7 - H 10 1.18 1.16 0.047 14. BD ( 1) C 5 - H 12 / 64. RY*( 1) C 4 0.54 1.80 0.039 14. BD ( 1) C 5 - H 12 / 84. RY*( 1) C 6 0.54 1.79 0.039 14. BD ( 1) C 5 - H 12 /141. BD*( 1) C 3 - C 4 2.01 1.06 0.058 14. BD ( 1) C 5 - H 12 /144. BD*( 1) C 4 - C 5 0.47 1.12 0.029 14. BD ( 1) C 5 - H 12 /147. BD*( 1) C 5 - C 6 0.35 1.09 0.025 14. BD ( 1) C 5 - H 12 /149. BD*( 1) C 6 - C 7 1.68 1.09 0.054 15. BD ( 1) C 6 - C 7 / 74. RY*( 1) C 5 0.36 1.95 0.033 15. BD ( 1) C 6 - C 7 / 75. RY*( 2) C 5 0.70 1.39 0.040 15. BD ( 1) C 6 - C 7 /104. RY*( 1) C 8 0.38 1.97 0.035 15. BD ( 1) C 6 - C 7 /105. RY*( 2) C 8 0.67 1.52 0.041 15. BD ( 1) C 6 - C 7 /147. BD*( 1) C 5 - C 6 1.10 1.26 0.047 15. BD ( 1) C 6 - C 7 /148. BD*( 1) C 5 - H 12 1.18 1.16 0.047 15. BD ( 1) C 6 - C 7 /151. BD*( 1) C 6 - H 11 0.51 1.16 0.031 15. BD ( 1) C 6 - C 7 /152. BD*( 1) C 7 - C 8 1.33 1.28 0.052 15. BD ( 1) C 6 - C 7 /153. BD*( 1) C 7 - H 10 0.54 1.16 0.032 15. BD ( 1) C 6 - C 7 /154. BD*( 1) C 8 - H 9 1.16 1.16 0.046 16. BD ( 2) C 6 - C 7 / 76. RY*( 3) C 5 0.38 2.14 0.039 16. BD ( 2) C 6 - C 7 / 77. RY*( 4) C 5 0.49 1.01 0.030 16. BD ( 2) C 6 - C 7 /106. RY*( 3) C 8 0.43 0.89 0.027 16. BD ( 2) C 6 - C 7 /143. BD*( 2) C 3 - C 8 4.78 0.28 0.049 16. BD ( 2) C 6 - C 7 /145. BD*( 2) C 4 - C 5 14.37 0.28 0.082 16. BD ( 2) C 6 - C 7 /150. BD*( 2) C 6 - C 7 0.51 0.28 0.015 17. BD ( 1) C 6 - H 11 / 74. RY*( 1) C 5 0.55 1.79 0.040 17. BD ( 1) C 6 - H 11 / 94. RY*( 1) C 7 0.56 1.79 0.040 17. BD ( 1) C 6 - H 11 /144. BD*( 1) C 4 - C 5 1.74 1.12 0.056 17. BD ( 1) C 6 - H 11 /147. BD*( 1) C 5 - C 6 0.34 1.09 0.024 17. BD ( 1) C 6 - H 11 /149. BD*( 1) C 6 - C 7 0.34 1.10 0.024 17. BD ( 1) C 6 - H 11 /152. BD*( 1) C 7 - C 8 1.76 1.12 0.056 18. BD ( 1) C 7 - C 8 / 54. RY*( 1) C 3 1.14 1.91 0.059 18. BD ( 1) C 7 - C 8 / 84. RY*( 1) C 6 0.34 1.97 0.033 18. BD ( 1) C 7 - C 8 / 85. RY*( 2) C 6 0.67 1.40 0.039 18. BD ( 1) C 7 - C 8 /139. BD*( 1) C 2 - C 3 1.48 1.26 0.054 18. BD ( 1) C 7 - C 8 /142. BD*( 1) C 3 - C 8 1.31 1.24 0.051 18. BD ( 1) C 7 - C 8 /149. BD*( 1) C 6 - C 7 1.32 1.27 0.052 18. BD ( 1) C 7 - C 8 /151. BD*( 1) C 6 - H 11 1.09 1.17 0.045 18. BD ( 1) C 7 - C 8 /153. BD*( 1) C 7 - H 10 0.59 1.17 0.033 18. BD ( 1) C 7 - C 8 /154. BD*( 1) C 8 - H 9 0.63 1.17 0.034 19. BD ( 1) C 7 - H 10 / 84. RY*( 1) C 6 0.54 1.79 0.040 19. BD ( 1) C 7 - H 10 /104. RY*( 1) C 8 0.54 1.80 0.039 19. BD ( 1) C 7 - H 10 /142. BD*( 1) C 3 - C 8 2.01 1.06 0.058 19. BD ( 1) C 7 - H 10 /147. BD*( 1) C 5 - C 6 1.70 1.09 0.054 19. BD ( 1) C 7 - H 10 /149. BD*( 1) C 6 - C 7 0.35 1.09 0.025 19. BD ( 1) C 7 - H 10 /152. BD*( 1) C 7 - C 8 0.46 1.11 0.029 20. BD ( 1) C 8 - H 9 / 55. RY*( 2) C 3 0.62 1.79 0.042 20. BD ( 1) C 8 - H 9 / 94. RY*( 1) C 7 0.59 1.78 0.041 20. BD ( 1) C 8 - H 9 /141. BD*( 1) C 3 - C 4 1.88 1.07 0.057 20. BD ( 1) C 8 - H 9 /142. BD*( 1) C 3 - C 8 0.36 1.07 0.025 20. BD ( 1) C 8 - H 9 /149. BD*( 1) C 6 - C 7 1.91 1.09 0.058 20. BD ( 1) C 8 - H 9 /152. BD*( 1) C 7 - C 8 0.43 1.12 0.028 21. BD ( 1) C 15 - H 16 / 36. RY*( 3) C 1 0.27 1.35 0.024 21. BD ( 1) C 15 - H 16 /135. BD*( 1) C 1 - C 2 1.57 0.93 0.048 22. BD ( 1) C 15 - H 17 /137. BD*( 1) C 1 - H 19 1.33 0.93 0.045 23. BD ( 1) C 15 - H 18 /138. BD*( 1) C 1 - H 20 1.33 0.93 0.045 24. CR ( 1) C 1 / 46. RY*( 3) C 2 0.40 10.97 0.084 24. CR ( 1) C 1 /122. RY*( 3) C 15 0.61 10.69 0.102 24. CR ( 1) C 1 /139. BD*( 1) C 2 - C 3 0.27 10.62 0.068 25. CR ( 1) C 2 / 36. RY*( 3) C 1 0.52 10.91 0.095 25. CR ( 1) C 2 / 55. RY*( 2) C 3 0.77 11.33 0.118 25. CR ( 1) C 2 / 58. RY*( 5) C 3 0.37 11.27 0.081 25. CR ( 1) C 2 /141. BD*( 1) C 3 - C 4 0.41 10.61 0.084 25. CR ( 1) C 2 /142. BD*( 1) C 3 - C 8 0.52 10.61 0.095 26. CR ( 1) C 3 / 46. RY*( 3) C 2 0.51 10.95 0.094 26. CR ( 1) C 3 / 47. RY*( 4) C 2 0.34 11.06 0.077 26. CR ( 1) C 3 / 65. RY*( 2) C 4 0.67 10.83 0.108 26. CR ( 1) C 3 /105. RY*( 2) C 8 0.61 10.88 0.102 26. CR ( 1) C 3 /135. BD*( 1) C 1 - C 2 0.35 10.47 0.076 26. CR ( 1) C 3 /144. BD*( 1) C 4 - C 5 0.32 10.64 0.074 26. CR ( 1) C 3 /146. BD*( 1) C 4 - H 13 0.26 10.51 0.067 26. CR ( 1) C 3 /152. BD*( 1) C 7 - C 8 0.32 10.64 0.073 26. CR ( 1) C 3 /154. BD*( 1) C 8 - H 9 0.28 10.52 0.069 27. CR ( 1) C 4 / 54. RY*( 1) C 3 0.96 11.26 0.131 27. CR ( 1) C 4 / 75. RY*( 2) C 5 0.91 10.75 0.125 27. CR ( 1) C 4 /139. BD*( 1) C 2 - C 3 0.44 10.61 0.087 27. CR ( 1) C 4 /142. BD*( 1) C 3 - C 8 0.37 10.59 0.080 27. CR ( 1) C 4 /147. BD*( 1) C 5 - C 6 0.39 10.62 0.081 27. CR ( 1) C 4 /148. BD*( 1) C 5 - H 12 0.33 10.52 0.075 28. CR ( 1) C 5 / 65. RY*( 2) C 4 0.67 10.83 0.107 28. CR ( 1) C 5 / 68. RY*( 5) C 4 0.29 11.13 0.071 28. CR ( 1) C 5 / 85. RY*( 2) C 6 0.77 10.75 0.115 28. CR ( 1) C 5 /141. BD*( 1) C 3 - C 4 0.42 10.59 0.084 28. CR ( 1) C 5 /146. BD*( 1) C 4 - H 13 0.35 10.51 0.076 28. CR ( 1) C 5 /149. BD*( 1) C 6 - C 7 0.33 10.62 0.075 28. CR ( 1) C 5 /151. BD*( 1) C 6 - H 11 0.33 10.52 0.074 29. CR ( 1) C 6 / 75. RY*( 2) C 5 0.75 10.76 0.113 29. CR ( 1) C 6 / 78. RY*( 5) C 5 0.25 11.21 0.067 29. CR ( 1) C 6 / 95. RY*( 2) C 7 0.74 10.76 0.113 29. CR ( 1) C 6 / 98. RY*( 5) C 7 0.25 11.20 0.067 29. CR ( 1) C 6 /144. BD*( 1) C 4 - C 5 0.36 10.65 0.078 29. CR ( 1) C 6 /148. BD*( 1) C 5 - H 12 0.32 10.52 0.074 29. CR ( 1) C 6 /152. BD*( 1) C 7 - C 8 0.37 10.65 0.079 29. CR ( 1) C 6 /153. BD*( 1) C 7 - H 10 0.32 10.52 0.074 30. CR ( 1) C 7 / 85. RY*( 2) C 6 0.78 10.75 0.116 30. CR ( 1) C 7 /105. RY*( 2) C 8 0.73 10.88 0.113 30. CR ( 1) C 7 /108. RY*( 5) C 8 0.29 11.14 0.072 30. CR ( 1) C 7 /142. BD*( 1) C 3 - C 8 0.42 10.59 0.084 30. CR ( 1) C 7 /147. BD*( 1) C 5 - C 6 0.33 10.62 0.075 30. CR ( 1) C 7 /151. BD*( 1) C 6 - H 11 0.33 10.52 0.074 30. CR ( 1) C 7 /154. BD*( 1) C 8 - H 9 0.34 10.52 0.076 31. CR ( 1) C 8 / 54. RY*( 1) C 3 0.39 11.26 0.084 31. CR ( 1) C 8 / 55. RY*( 2) C 3 0.62 11.32 0.106 31. CR ( 1) C 8 / 95. RY*( 2) C 7 0.92 10.76 0.126 31. CR ( 1) C 8 /139. BD*( 1) C 2 - C 3 0.46 10.61 0.089 31. CR ( 1) C 8 /141. BD*( 1) C 3 - C 4 0.36 10.59 0.078 31. CR ( 1) C 8 /149. BD*( 1) C 6 - C 7 0.39 10.62 0.082 31. CR ( 1) C 8 /153. BD*( 1) C 7 - H 10 0.32 10.52 0.074 32. CR ( 1) C 15 / 34. RY*( 1) C 1 0.45 10.92 0.089 33. LP ( 1) C 2 / 35. RY*( 2) C 1 0.34 1.48 0.032 33. LP ( 1) C 2 / 37. RY*( 4) C 1 0.29 1.90 0.033 33. LP ( 1) C 2 / 45. RY*( 2) C 2 0.30 0.81 0.022 33. LP ( 1) C 2 / 56. RY*( 3) C 3 0.86 2.07 0.059 33. LP ( 1) C 2 / 59. RY*( 6) C 3 0.35 0.90 0.025 33. LP ( 1) C 2 /137. BD*( 1) C 1 - H 19 3.38 0.60 0.063 33. LP ( 1) C 2 /138. BD*( 1) C 1 - H 20 3.38 0.60 0.063 33. LP ( 1) C 2 /143. BD*( 2) C 3 - C 8 38.83 0.20 0.115 143. BD*( 2) C 3 - C 8 / 45. RY*( 2) C 2 0.35 0.61 0.037 143. BD*( 2) C 3 - C 8 / 59. RY*( 6) C 3 1.30 0.70 0.077 143. BD*( 2) C 3 - C 8 / 66. RY*( 3) C 4 0.42 0.62 0.041 143. BD*( 2) C 3 - C 8 / 97. RY*( 4) C 7 0.26 0.72 0.035 143. BD*( 2) C 3 - C 8 /106. RY*( 3) C 8 1.39 0.62 0.074 145. BD*( 2) C 4 - C 5 / 66. RY*( 3) C 4 0.72 0.61 0.066 145. BD*( 2) C 4 - C 5 / 77. RY*( 4) C 5 1.42 0.73 0.101 150. BD*( 2) C 6 - C 7 / 86. RY*( 3) C 6 1.14 0.65 0.076 150. BD*( 2) C 6 - C 7 / 96. RY*( 3) C 7 0.30 1.90 0.067 150. BD*( 2) C 6 - C 7 / 97. RY*( 4) C 7 1.24 0.72 0.084 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H11) 1. BD ( 1) C 1 - C 2 0.99306 -0.61936 141(v),54(v),155(v),139(g) 120(v),55(v),136(g),137(g) 138(g) 2. BD ( 1) C 1 - C 15 0.99530 -0.58714 139(v),135(g),44(v),137(g) 138(g),46(v),155(g) 3. BD ( 1) C 1 - H 19 0.99102 -0.48685 156(v),140(v),45(v),121(v) 4. BD ( 1) C 1 - H 20 0.99102 -0.48685 157(v),140(v),45(v),121(v) 5. BD ( 1) C 2 - C 3 0.99088 -0.68106 142(g),141(g),144(v),152(v) 64(v),136(v),104(v),135(g) 34(v) 6. BD ( 1) C 2 - H 14 0.99188 -0.51321 142(v),54(v),137(v),138(v) 34(v) 7. BD ( 1) C 3 - C 4 0.98732 -0.66013 139(g),142(g),148(v),135(v) 144(g),154(v),75(v),44(v) 146(g),74(v),105(v) 8. BD ( 1) C 3 - C 8 0.98701 -0.66115 139(g),141(g),152(g),153(v) 146(v),95(v),140(v),154(g) 94(v),44(v),64(v) 9. BD ( 2) C 3 - C 8 0.80465 -0.22946 150(v),145(v),97(v),66(v) 143(g),45(v) 10. BD ( 1) C 4 - C 5 0.99083 -0.68828 139(v),147(g),141(g),151(v) 55(v),85(v),146(g),148(g) 84(v),54(v) 11. BD ( 2) C 4 - C 5 0.88866 -0.24480 143(v),150(v),86(v),59(v) 57(v),145(g) 12. BD ( 1) C 4 - H 13 0.99116 -0.51059 142(v),147(v),55(v),74(v) 144(g),141(g) 13. BD ( 1) C 5 - C 6 0.99046 -0.67618 144(g),146(v),153(v),149(g) 65(v),95(v),148(g),151(g) 94(v),64(v) 14. BD ( 1) C 5 - H 12 0.99120 -0.50965 141(v),149(v),84(v),64(v) 144(g),147(g) 15. BD ( 1) C 6 - C 7 0.99059 -0.67771 152(g),148(v),154(v),147(g) 75(v),105(v),153(g),151(g) 104(v),74(v) 16. BD ( 2) C 6 - C 7 0.86000 -0.24029 145(v),143(v),77(v),150(g) 106(v),76(v) 17. BD ( 1) C 6 - H 11 0.99185 -0.51413 152(v),144(v),94(v),74(v) 149(g),147(g) 18. BD ( 1) C 7 - C 8 0.99074 -0.68636 139(v),149(g),142(g),54(v) 151(v),85(v),154(g),153(g) 84(v) 19. BD ( 1) C 7 - H 10 0.99126 -0.50968 142(v),147(v),84(v),104(v) 152(g),149(g) 20. BD ( 1) C 8 - H 9 0.99107 -0.51206 149(v),141(v),55(v),94(v) 152(g),142(g) 21. BD ( 1) C 15 - H 16 0.99532 -0.49037 135(v),36(v) 22. BD ( 1) C 15 - H 17 0.99551 -0.48938 137(v) 23. BD ( 1) C 15 - H 18 0.99551 -0.48938 138(v) 24. CR ( 1) C 1 0.99966 -10.05328 122(v),46(v),139(v) 25. CR ( 1) C 2 0.99960 -10.05347 55(v),142(v),36(v),141(v) 58(v) 26. CR ( 1) C 3 0.99952 -10.03669 65(v),105(v),46(v),135(v) 47(v),144(v),152(v),154(v) 146(v) 27. CR ( 1) C 4 0.99954 -10.03814 54(v),75(v),139(v),147(v) 142(v),148(v) 28. CR ( 1) C 5 0.99955 -10.03669 85(v),65(v),141(v),146(v) 149(v),151(v),68(v) 29. CR ( 1) C 6 0.99956 -10.04078 75(v),95(v),152(v),144(v) 148(v),153(v),78(v),98(v) 30. CR ( 1) C 7 0.99955 -10.03744 85(v),105(v),142(v),154(v) 147(v),151(v),108(v) 31. CR ( 1) C 8 0.99954 -10.03756 95(v),55(v),139(v),149(v) 54(v),141(v),153(v) 32. CR ( 1) C 15 0.99974 -10.04856 34(v) 33. LP ( 1) C 2 0.80848 -0.16373 143(v),137(v),138(v),56(v) 59(v),35(v),45(g),37(v) 34. RY*( 1) C 1 0.00128 0.86967 35. RY*( 2) C 1 0.00103 1.31750 36. RY*( 3) C 1 0.00057 0.85491 37. RY*( 4) C 1 0.00036 1.73224 38. RY*( 5) C 1 0.00015 1.47031 39. RY*( 6) C 1 0.00003 1.97060 40. RY*( 7) C 1 0.00002 2.35487 41. RY*( 8) C 1 0.00000 3.90953 42. RY*( 9) C 1 0.00001 1.74927 43. RY*( 10) C 1 0.00000 2.10240 44. RY*( 1) C 2 0.00199 1.18304 45. RY*( 2) C 2 0.00196 0.64714 46. RY*( 3) C 2 0.00110 0.91441 47. RY*( 4) C 2 0.00020 1.02655 48. RY*( 5) C 2 0.00017 1.92497 49. RY*( 6) C 2 0.00004 2.45873 50. RY*( 7) C 2 0.00001 3.89286 51. RY*( 8) C 2 0.00001 1.76374 52. RY*( 9) C 2 0.00001 2.24912 53. RY*( 10) C 2 0.00001 2.24110 54. RY*( 1) C 3 0.00286 1.22060 55. RY*( 2) C 3 0.00268 1.28097 56. RY*( 3) C 3 0.00099 1.90726 57. RY*( 4) C 3 0.00032 1.92384 58. RY*( 5) C 3 0.00018 1.21356 59. RY*( 6) C 3 0.00009 0.74123 60. RY*( 7) C 3 0.00007 2.50854 61. RY*( 8) C 3 0.00004 2.76835 62. RY*( 9) C 3 0.00002 3.53185 63. RY*( 10) C 3 0.00001 2.38922 64. RY*( 1) C 4 0.00241 1.29076 65. RY*( 2) C 4 0.00124 0.79214 66. RY*( 3) C 4 0.00043 0.65809 67. RY*( 4) C 4 0.00023 1.93225 68. RY*( 5) C 4 0.00014 1.09552 69. RY*( 6) C 4 0.00004 2.46717 70. RY*( 7) C 4 0.00001 4.04611 71. RY*( 8) C 4 0.00001 1.78567 72. RY*( 9) C 4 0.00001 2.24065 73. RY*( 10) C 4 0.00001 2.31700 74. RY*( 1) C 5 0.00243 1.27599 75. RY*( 2) C 5 0.00148 0.71600 76. RY*( 3) C 5 0.00057 1.90245 77. RY*( 4) C 5 0.00016 0.77243 78. RY*( 5) C 5 0.00013 1.16466 79. RY*( 6) C 5 0.00005 2.37846 80. RY*( 7) C 5 0.00001 4.08011 81. RY*( 8) C 5 0.00000 1.72251 82. RY*( 9) C 5 0.00001 2.21027 83. RY*( 10) C 5 0.00001 2.30430 84. RY*( 1) C 6 0.00234 1.28243 85. RY*( 2) C 6 0.00129 0.71403 86. RY*( 3) C 6 0.00065 0.68552 87. RY*( 4) C 6 0.00025 1.93973 88. RY*( 5) C 6 0.00010 1.12625 89. RY*( 6) C 6 0.00005 2.36499 90. RY*( 7) C 6 0.00003 3.29891 91. RY*( 8) C 6 0.00000 1.73701 92. RY*( 9) C 6 0.00001 2.13366 93. RY*( 10) C 6 0.00000 3.14335 94. RY*( 1) C 7 0.00247 1.27282 95. RY*( 2) C 7 0.00149 0.72029 96. RY*( 3) C 7 0.00061 1.93650 97. RY*( 4) C 7 0.00015 0.75870 98. RY*( 5) C 7 0.00014 1.16079 99. RY*( 6) C 7 0.00005 2.37221 100. RY*( 7) C 7 0.00001 4.08490 101. RY*( 8) C 7 0.00000 1.70139 102. RY*( 9) C 7 0.00001 2.21841 103. RY*( 10) C 7 0.00001 2.30185 104. RY*( 1) C 8 0.00220 1.29176 105. RY*( 2) C 8 0.00122 0.84023 106. RY*( 3) C 8 0.00068 0.65430 107. RY*( 4) C 8 0.00022 1.93585 108. RY*( 5) C 8 0.00014 1.09988 109. RY*( 6) C 8 0.00004 2.50069 110. RY*( 7) C 8 0.00001 3.92076 111. RY*( 8) C 8 0.00001 1.79349 112. RY*( 9) C 8 0.00002 2.34499 113. RY*( 10) C 8 0.00001 2.32968 114. RY*( 1) H 9 0.00047 0.63301 115. RY*( 1) H 10 0.00045 0.57013 116. RY*( 1) H 11 0.00040 0.56860 117. RY*( 1) H 12 0.00045 0.57014 118. RY*( 1) H 13 0.00054 0.58256 119. RY*( 1) H 14 0.00063 0.62200 120. RY*( 1) C 15 0.00114 0.89796 121. RY*( 2) C 15 0.00062 0.97675 122. RY*( 3) C 15 0.00014 0.64012 123. RY*( 4) C 15 0.00005 1.52694 124. RY*( 5) C 15 0.00003 1.88343 125. RY*( 6) C 15 0.00000 1.76735 126. RY*( 7) C 15 0.00000 1.76648 127. RY*( 8) C 15 0.00000 3.94284 128. RY*( 9) C 15 0.00001 2.17017 129. RY*( 10) C 15 0.00000 2.07591 130. RY*( 1) H 16 0.00036 0.64301 131. RY*( 1) H 17 0.00063 0.65495 132. RY*( 1) H 18 0.00063 0.65495 133. RY*( 1) H 19 0.00135 0.67431 134. RY*( 1) H 20 0.00135 0.67431 135. BD*( 1) C 1 - C 2 0.00645 0.43669 136. BD*( 1) C 1 - C 15 0.00270 0.39479 137. BD*( 1) C 1 - H 19 0.01485 0.44030 138. BD*( 1) C 1 - H 20 0.01485 0.44030 139. BD*( 1) C 2 - C 3 0.00890 0.56964 140. BD*( 1) C 2 - H 14 0.00560 0.47037 141. BD*( 1) C 3 - C 4 0.01138 0.55434 142. BD*( 1) C 3 - C 8 0.01280 0.55529 143. BD*( 2) C 3 - C 8 0.24895 0.03778 150(v),145(v),106(g),59(g) 66(v),45(v),97(v) 144. BD*( 1) C 4 - C 5 0.00667 0.60635 145. BD*( 2) C 4 - C 5 0.16077 0.04435 143(v),150(v),77(g),66(g) 146. BD*( 1) C 4 - H 13 0.00611 0.47587 147. BD*( 1) C 5 - C 6 0.00784 0.58049 148. BD*( 1) C 5 - H 12 0.00625 0.48207 149. BD*( 1) C 6 - C 7 0.00780 0.58231 150. BD*( 2) C 6 - C 7 0.20285 0.03710 143(v),145(v),97(g),86(g) 96(g) 151. BD*( 1) C 6 - H 11 0.00570 0.48184 152. BD*( 1) C 7 - C 8 0.00675 0.60468 153. BD*( 1) C 7 - H 10 0.00625 0.48168 154. BD*( 1) C 8 - H 9 0.00595 0.48032 155. BD*( 1) C 15 - H 16 0.00221 0.45984 156. BD*( 1) C 15 - H 17 0.00414 0.45491 157. BD*( 1) C 15 - H 18 0.00414 0.45491 ------------------------------- Total Lewis 32.19106 ( 97.5487%) Valence non-Lewis 0.75990 ( 2.3027%) Rydberg non-Lewis 0.04904 ( 0.1486%) ------------------------------- Total unit 1 33.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99967 -10.05399 2 C 1 S Val( 2S) 0.52342 -0.23894 3 C 1 S Ryd( 3S) 0.00045 1.37044 4 C 1 S Ryd( 4S) 0.00001 4.29902 5 C 1 px Val( 2p) 0.54001 -0.07383 6 C 1 px Ryd( 3p) 0.00115 0.75378 7 C 1 py Val( 2p) 0.57874 -0.07802 8 C 1 py Ryd( 3p) 0.00063 0.58862 9 C 1 pz Val( 2p) 0.62567 -0.08342 10 C 1 pz Ryd( 3p) 0.00072 0.76010 11 C 1 dxy Ryd( 3d) 0.00038 2.14551 12 C 1 dxz Ryd( 3d) 0.00031 1.91207 13 C 1 dyz Ryd( 3d) 0.00035 2.13455 14 C 1 dx2y2 Ryd( 3d) 0.00029 2.23875 15 C 1 dz2 Ryd( 3d) 0.00028 2.14689 16 C 2 S Cor( 1S) 0.99959 -10.04404 17 C 2 S Val( 2S) 0.47081 -0.15252 18 C 2 S Ryd( 3S) 0.00044 1.08200 19 C 2 S Ryd( 4S) 0.00002 4.17799 20 C 2 px Val( 2p) 0.52343 -0.00704 21 C 2 px Ryd( 3p) 0.00131 0.81310 22 C 2 py Val( 2p) 0.54253 -0.02282 23 C 2 py Ryd( 3p) 0.00176 1.04203 24 C 2 pz Val( 2p) 0.16976 -0.03103 25 C 2 pz Ryd( 3p) 0.00063 0.66119 26 C 2 dxy Ryd( 3d) 0.00044 2.38830 27 C 2 dxz Ryd( 3d) 0.00020 1.93229 28 C 2 dyz Ryd( 3d) 0.00011 1.88084 29 C 2 dx2y2 Ryd( 3d) 0.00035 2.36481 30 C 2 dz2 Ryd( 3d) 0.00047 2.26129 31 C 3 S Cor( 1S) 0.99953 -10.03840 32 C 3 S Val( 2S) 0.44810 -0.13083 33 C 3 S Ryd( 3S) 0.00021 1.10016 34 C 3 S Ryd( 4S) 0.00003 4.14997 35 C 3 px Val( 2p) 0.56239 -0.04740 36 C 3 px Ryd( 3p) 0.00263 1.19031 37 C 3 py Val( 2p) 0.55160 -0.04341 38 C 3 py Ryd( 3p) 0.00268 1.12071 39 C 3 pz Val( 2p) 0.55752 -0.09860 40 C 3 pz Ryd( 3p) 0.00014 0.70432 41 C 3 dxy Ryd( 3d) 0.00037 2.50625 42 C 3 dxz Ryd( 3d) 0.00007 1.93545 43 C 3 dyz Ryd( 3d) 0.00023 1.91667 44 C 3 dx2y2 Ryd( 3d) 0.00035 2.48465 45 C 3 dz2 Ryd( 3d) 0.00016 2.34523 46 C 4 S Cor( 1S) 0.99954 -10.03506 47 C 4 S Val( 2S) 0.47215 -0.14730 48 C 4 S Ryd( 3S) 0.00029 1.21215 49 C 4 S Ryd( 4S) 0.00002 4.05276 50 C 4 px Val( 2p) 0.55494 -0.03199 51 C 4 px Ryd( 3p) 0.00202 0.92687 52 C 4 py Val( 2p) 0.55934 -0.02954 53 C 4 py Ryd( 3p) 0.00227 0.97566 54 C 4 pz Val( 2p) 0.40819 -0.07632 55 C 4 pz Ryd( 3p) 0.00016 0.63811 56 C 4 dxy Ryd( 3d) 0.00045 2.39695 57 C 4 dxz Ryd( 3d) 0.00026 1.90715 58 C 4 dyz Ryd( 3d) 0.00016 1.87017 59 C 4 dx2y2 Ryd( 3d) 0.00030 2.42462 60 C 4 dz2 Ryd( 3d) 0.00027 2.31945 61 C 5 S Cor( 1S) 0.99955 -10.03768 62 C 5 S Val( 2S) 0.48338 -0.16474 63 C 5 S Ryd( 3S) 0.00029 1.28109 64 C 5 S Ryd( 4S) 0.00002 3.94255 65 C 5 px Val( 2p) 0.54608 -0.03135 66 C 5 px Ryd( 3p) 0.00229 0.75235 67 C 5 py Val( 2p) 0.59190 -0.04622 68 C 5 py Ryd( 3p) 0.00257 1.08287 69 C 5 pz Val( 2p) 0.54049 -0.10247 70 C 5 pz Ryd( 3p) 0.00038 0.62631 71 C 5 dxy Ryd( 3d) 0.00037 2.38973 72 C 5 dxz Ryd( 3d) 0.00016 1.93678 73 C 5 dyz Ryd( 3d) 0.00016 1.81872 74 C 5 dx2y2 Ryd( 3d) 0.00039 2.39445 75 C 5 dz2 Ryd( 3d) 0.00020 2.28692 76 C 6 S Cor( 1S) 0.99955 -10.03740 77 C 6 S Val( 2S) 0.47734 -0.15554 78 C 6 S Ryd( 3S) 0.00025 1.26167 79 C 6 S Ryd( 4S) 0.00001 3.97168 80 C 6 px Val( 2p) 0.59211 -0.04090 81 C 6 px Ryd( 3p) 0.00248 1.12364 82 C 6 py Val( 2p) 0.52732 -0.02292 83 C 6 py Ryd( 3p) 0.00222 0.70808 84 C 6 pz Val( 2p) 0.40115 -0.07351 85 C 6 pz Ryd( 3p) 0.00014 0.63625 86 C 6 dxy Ryd( 3d) 0.00032 2.39718 87 C 6 dxz Ryd( 3d) 0.00017 1.81596 88 C 6 dyz Ryd( 3d) 0.00027 1.95342 89 C 6 dx2y2 Ryd( 3d) 0.00043 2.37477 90 C 6 dz2 Ryd( 3d) 0.00027 2.29222 91 C 7 S Cor( 1S) 0.99955 -10.03844 92 C 7 S Val( 2S) 0.48340 -0.16510 93 C 7 S Ryd( 3S) 0.00031 1.27577 94 C 7 S Ryd( 4S) 0.00002 3.95037 95 C 7 px Val( 2p) 0.56222 -0.03577 96 C 7 px Ryd( 3p) 0.00238 0.86355 97 C 7 py Val( 2p) 0.57539 -0.04170 98 C 7 py Ryd( 3p) 0.00253 0.97281 99 C 7 pz Val( 2p) 0.53860 -0.10267 100 C 7 pz Ryd( 3p) 0.00037 0.62648 101 C 7 dxy Ryd( 3d) 0.00044 2.38367 102 C 7 dxz Ryd( 3d) 0.00017 1.89823 103 C 7 dyz Ryd( 3d) 0.00016 1.85674 104 C 7 dx2y2 Ryd( 3d) 0.00032 2.40063 105 C 7 dz2 Ryd( 3d) 0.00020 2.28454 106 C 8 S Cor( 1S) 0.99953 -10.03444 107 C 8 S Val( 2S) 0.47117 -0.14572 108 C 8 S Ryd( 3S) 0.00028 1.19648 109 C 8 S Ryd( 4S) 0.00002 4.07367 110 C 8 px Val( 2p) 0.53595 -0.02576 111 C 8 px Ryd( 3p) 0.00173 0.85721 112 C 8 py Val( 2p) 0.58120 -0.03559 113 C 8 py Ryd( 3p) 0.00230 1.09366 114 C 8 pz Val( 2p) 0.40916 -0.07639 115 C 8 pz Ryd( 3p) 0.00016 0.64508 116 C 8 dxy Ryd( 3d) 0.00038 2.40090 117 C 8 dxz Ryd( 3d) 0.00029 1.94322 118 C 8 dyz Ryd( 3d) 0.00013 1.83567 119 C 8 dx2y2 Ryd( 3d) 0.00038 2.44290 120 C 8 dz2 Ryd( 3d) 0.00027 2.32370 121 H 9 S Val( 1S) 0.38742 0.09626 122 H 9 S Ryd( 2S) 0.00050 0.63363 123 H 10 S Val( 1S) 0.38050 0.09938 124 H 10 S Ryd( 2S) 0.00044 0.57090 125 H 11 S Val( 1S) 0.38647 0.09820 126 H 11 S Ryd( 2S) 0.00042 0.56929 127 H 12 S Val( 1S) 0.38026 0.09980 128 H 12 S Ryd( 2S) 0.00044 0.57091 129 H 13 S Val( 1S) 0.38778 0.09373 130 H 13 S Ryd( 2S) 0.00056 0.58355 131 H 14 S Val( 1S) 0.40533 0.08105 132 H 14 S Ryd( 2S) 0.00067 0.62292 133 C 15 S Cor( 1S) 0.99974 -10.04878 134 C 15 S Val( 2S) 0.55076 -0.25286 135 C 15 S Ryd( 3S) 0.00015 1.26191 136 C 15 S Ryd( 4S) 0.00001 4.23500 137 C 15 px Val( 2p) 0.53730 -0.06546 138 C 15 px Ryd( 3p) 0.00050 0.56046 139 C 15 py Val( 2p) 0.62162 -0.07899 140 C 15 py Ryd( 3p) 0.00102 0.70016 141 C 15 pz Val( 2p) 0.62017 -0.07733 142 C 15 pz Ryd( 3p) 0.00052 0.63198 143 C 15 dxy Ryd( 3d) 0.00036 2.00054 144 C 15 dxz Ryd( 3d) 0.00027 1.92374 145 C 15 dyz Ryd( 3d) 0.00040 2.07613 146 C 15 dx2y2 Ryd( 3d) 0.00029 2.16971 147 C 15 dz2 Ryd( 3d) 0.00033 2.10615 148 H 16 S Val( 1S) 0.38327 0.09137 149 H 16 S Ryd( 2S) 0.00038 0.64306 150 H 17 S Val( 1S) 0.38570 0.08768 151 H 17 S Ryd( 2S) 0.00050 0.65559 152 H 18 S Val( 1S) 0.38570 0.08768 153 H 18 S Ryd( 2S) 0.00050 0.65559 154 H 19 S Val( 1S) 0.36356 0.09040 155 H 19 S Ryd( 2S) 0.00056 0.67867 156 H 20 S Val( 1S) 0.36356 0.09040 157 H 20 S Ryd( 2S) 0.00056 0.67867 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.27207 0.99967 2.26783 0.00457 3.27207 C 2 0.28816 0.99959 1.70654 0.00572 2.71184 C 3 -0.12600 0.99953 2.11961 0.00686 3.12600 C 4 -0.00036 0.99954 1.99461 0.00621 3.00036 C 5 -0.16821 0.99955 2.16184 0.00682 3.16821 C 6 -0.00404 0.99955 1.99791 0.00657 3.00404 C 7 -0.16604 0.99955 2.15961 0.00688 3.16604 C 8 -0.00294 0.99953 1.99747 0.00594 3.00294 H 9 0.11208 0.00000 0.38742 0.00050 0.38792 H 10 0.11907 0.00000 0.38050 0.00044 0.38093 H 11 0.11310 0.00000 0.38647 0.00042 0.38690 H 12 0.11930 0.00000 0.38026 0.00044 0.38070 H 13 0.11165 0.00000 0.38778 0.00056 0.38835 H 14 0.09400 0.00000 0.40533 0.00067 0.40600 C 15 -0.33342 0.99974 2.32984 0.00384 3.33342 H 16 0.11635 0.00000 0.38327 0.00038 0.38365 H 17 0.11380 0.00000 0.38570 0.00050 0.38620 H 18 0.11380 0.00000 0.38570 0.00050 0.38620 H 19 0.13588 0.00000 0.36356 0.00056 0.36412 H 20 0.13588 0.00000 0.36356 0.00056 0.36412 ======================================================================= * Total * 0.50000 8.99624 22.94482 0.05895 32.00000 Natural Population -------------------------------------------------------- Core 8.99624 ( 99.9582% of 9) Valence 22.94482 ( 99.7601% of 23) Natural Minimal Basis 31.94105 ( 99.8158% of 32) Natural Rydberg Basis 0.05895 ( 0.1842% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.52)2p( 1.74) C 2 [core]2S( 0.47)2p( 1.24) C 3 [core]2S( 0.45)2p( 1.67)3p( 0.01) C 4 [core]2S( 0.47)2p( 1.52) C 5 [core]2S( 0.48)2p( 1.68)3p( 0.01) C 6 [core]2S( 0.48)2p( 1.52) C 7 [core]2S( 0.48)2p( 1.68)3p( 0.01) C 8 [core]2S( 0.47)2p( 1.53) H 9 1S( 0.39) H 10 1S( 0.38) H 11 1S( 0.39) H 12 1S( 0.38) H 13 1S( 0.39) H 14 1S( 0.41) C 15 [core]2S( 0.55)2p( 1.78) H 16 1S( 0.38) H 17 1S( 0.39) H 18 1S( 0.39) H 19 1S( 0.36) H 20 1S( 0.36) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 30.44042 1.55958 9 20 0 3 3 0 0.02 2(2) 0.90 30.44042 1.55958 9 20 0 3 3 0 0.02 3(1) 0.80 31.02333 0.97667 9 22 0 1 1 0 0.02 4(2) 0.80 31.02333 0.97667 9 22 0 1 1 0 0.02 5(1) 0.70 31.20488 0.79512 9 23 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99625 ( 99.958% of 9) Valence Lewis 22.20864 ( 96.559% of 23) ================== ============================ Total Lewis 31.20488 ( 97.515% of 32) ----------------------------------------------------- Valence non-Lewis 0.75270 ( 2.352% of 32) Rydberg non-Lewis 0.04241 ( 0.133% of 32) ================== ============================ Total non-Lewis 0.79512 ( 2.485% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99264) BD ( 1) C 1 - C 2 ( 52.18%) 0.7224* C 1 s( 27.84%)p 2.59( 72.10%)d 0.00( 0.05%) 0.0002 0.5276 -0.0110 -0.0000 0.3923 0.0012 0.7530 0.0094 -0.0000 -0.0000 0.0169 0.0000 -0.0000 -0.0107 -0.0110 ( 47.82%) 0.6915* C 2 s( 33.97%)p 1.94( 65.98%)d 0.00( 0.06%) 0.0000 0.5827 -0.0112 -0.0007 -0.3699 -0.0136 -0.7230 -0.0035 0.0000 0.0000 0.0121 0.0000 0.0000 -0.0108 -0.0171 2. (0.99526) BD ( 1) C 1 - C 15 ( 50.91%) 0.7135* C 1 s( 27.14%)p 2.68( 72.83%)d 0.00( 0.03%) 0.0001 0.5208 -0.0135 0.0004 -0.8497 -0.0049 0.0780 -0.0113 0.0000 -0.0000 -0.0039 0.0000 -0.0000 0.0159 -0.0089 ( 49.09%) 0.7007* C 15 s( 28.10%)p 2.56( 71.87%)d 0.00( 0.04%) 0.0003 0.5299 -0.0110 0.0018 0.8447 0.0067 -0.0699 -0.0111 -0.0000 -0.0000 -0.0025 0.0000 0.0000 0.0170 -0.0099 3. (0.97851) BD ( 1) C 1 - H 19 ( 63.19%) 0.7949* C 1 s( 22.53%)p 3.44( 77.41%)d 0.00( 0.06%) 0.0001 -0.4746 -0.0112 0.0002 -0.2482 0.0047 0.4613 0.0039 0.7068 -0.0107 0.0074 0.0117 -0.0157 0.0041 -0.0115 ( 36.81%) 0.6067* H 19 s(100.00%) -1.0000 -0.0073 4. (0.97851) BD ( 1) C 1 - H 20 ( 63.19%) 0.7949* C 1 s( 22.53%)p 3.44( 77.41%)d 0.00( 0.06%) 0.0001 -0.4746 -0.0112 0.0002 -0.2482 0.0047 0.4613 0.0039 -0.7068 0.0107 0.0074 -0.0117 0.0157 0.0041 -0.0115 ( 36.81%) 0.6067* H 20 s(100.00%) -1.0000 -0.0073 5. (0.99019) BD ( 1) C 2 - C 3 ( 46.76%) 0.6838* C 2 s( 36.52%)p 1.74( 63.41%)d 0.00( 0.06%) 0.0001 0.6042 -0.0145 0.0019 0.7919 0.0152 0.0819 0.0120 0.0000 0.0000 0.0031 0.0000 0.0000 0.0173 -0.0181 ( 53.24%) 0.7297* C 3 s( 34.66%)p 1.88( 65.31%)d 0.00( 0.03%) -0.0001 0.5887 -0.0027 -0.0007 -0.7995 0.0005 -0.1174 0.0058 0.0000 0.0000 0.0042 0.0000 0.0000 0.0146 -0.0099 6. (0.99191) BD ( 1) C 2 - H 14 ( 59.49%) 0.7713* C 2 s( 29.45%)p 2.39( 70.47%)d 0.00( 0.08%) -0.0004 0.5426 0.0097 -0.0026 -0.4848 -0.0016 0.6854 -0.0024 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.0087 -0.0183 ( 40.51%) 0.6365* H 14 s(100.00%) 1.0000 -0.0007 7. (0.98715) BD ( 1) C 3 - C 4 ( 51.71%) 0.7191* C 3 s( 32.66%)p 2.06( 67.30%)d 0.00( 0.03%) -0.0001 0.5715 0.0024 0.0004 0.3093 -0.0141 0.7597 0.0046 0.0000 0.0000 0.0108 0.0000 0.0000 -0.0107 -0.0103 ( 48.29%) 0.6949* C 4 s( 34.42%)p 1.90( 65.53%)d 0.00( 0.05%) 0.0000 0.5867 -0.0039 0.0024 -0.3257 -0.0202 -0.7408 0.0002 0.0000 0.0000 0.0109 0.0000 0.0000 -0.0126 -0.0135 8. (0.77083) BD ( 2) C 3 - C 4 ( 62.97%) 0.7935* C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0061 0.0000 0.0003 0.0079 0.0000 0.0000 ( 37.03%) 0.6086* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0008 0.0000 0.0001 -0.0216 0.0000 0.0000 9. (0.98684) BD ( 1) C 3 - C 8 ( 51.61%) 0.7184* C 3 s( 32.63%)p 2.06( 67.34%)d 0.00( 0.03%) -0.0002 0.5712 0.0023 0.0009 0.5144 -0.0096 -0.6392 -0.0088 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0025 -0.0103 ( 48.39%) 0.6956* C 8 s( 34.26%)p 1.92( 65.69%)d 0.00( 0.05%) -0.0000 0.5853 -0.0039 0.0025 -0.5323 -0.0181 0.6110 -0.0054 0.0000 0.0000 -0.0162 0.0000 0.0000 -0.0042 -0.0136 10. (0.99081) BD ( 1) C 4 - C 5 ( 49.68%) 0.7049* C 4 s( 36.17%)p 1.76( 63.79%)d 0.00( 0.04%) -0.0000 0.6012 -0.0134 -0.0004 0.7872 0.0130 0.1298 0.0341 0.0000 0.0000 0.0025 0.0000 0.0000 0.0161 -0.0123 ( 50.32%) 0.7093* C 5 s( 35.63%)p 1.81( 64.33%)d 0.00( 0.04%) -0.0001 0.5969 -0.0083 0.0009 -0.7947 -0.0216 -0.1021 0.0288 0.0000 0.0000 0.0071 0.0000 0.0000 0.0150 -0.0111 11. (0.99127) BD ( 1) C 4 - H 13 ( 61.27%) 0.7828* C 4 s( 29.35%)p 2.40( 70.59%)d 0.00( 0.06%) -0.0004 0.5417 0.0108 -0.0024 -0.5221 0.0127 0.6581 -0.0050 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0043 -0.0138 ( 38.73%) 0.6223* H 13 s(100.00%) 1.0000 0.0009 12. (0.99034) BD ( 1) C 5 - C 6 ( 50.54%) 0.7109* C 5 s( 35.00%)p 1.86( 64.96%)d 0.00( 0.04%) -0.0000 0.5916 -0.0063 0.0008 0.5223 0.0349 -0.6128 0.0077 0.0000 0.0000 -0.0156 0.0000 0.0000 -0.0053 -0.0108 ( 49.46%) 0.7033* C 6 s( 34.97%)p 1.86( 64.98%)d 0.00( 0.04%) -0.0000 0.5913 -0.0087 0.0002 -0.4874 0.0141 0.6410 0.0339 0.0000 0.0000 -0.0165 0.0000 0.0000 -0.0015 -0.0131 13. (0.79787) BD ( 2) C 5 - C 6 ( 60.67%) 0.7789* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0175 0.0000 -0.0025 -0.0171 0.0000 0.0000 ( 39.33%) 0.6271* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0076 0.0000 -0.0219 0.0105 0.0000 0.0000 14. (0.99116) BD ( 1) C 5 - H 12 ( 62.02%) 0.7875* C 5 s( 29.33%)p 2.41( 70.62%)d 0.00( 0.05%) -0.0003 0.5414 0.0133 -0.0008 0.3056 -0.0053 0.7826 -0.0145 0.0000 0.0000 0.0131 0.0000 0.0000 -0.0145 -0.0116 ( 37.98%) 0.6163* H 12 s(100.00%) 1.0000 0.0019 15. (0.99045) BD ( 1) C 6 - C 7 ( 49.46%) 0.7033* C 6 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0000 0.5918 -0.0090 0.0002 -0.2771 0.0232 -0.7557 -0.0285 0.0000 0.0000 0.0128 0.0000 0.0000 -0.0105 -0.0132 ( 50.54%) 0.7109* C 7 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) -0.0000 0.5923 -0.0065 0.0008 0.3170 0.0355 0.7396 0.0031 0.0000 0.0000 0.0099 0.0000 0.0000 -0.0131 -0.0108 16. (0.99185) BD ( 1) C 6 - H 11 ( 61.40%) 0.7836* C 6 s( 29.94%)p 2.34( 70.00%)d 0.00( 0.06%) -0.0003 0.5471 0.0108 -0.0014 0.8272 -0.0132 0.1247 -0.0020 0.0000 0.0000 0.0058 0.0000 0.0000 0.0188 -0.0139 ( 38.60%) 0.6213* H 11 s(100.00%) 1.0000 0.0002 17. (0.99073) BD ( 1) C 7 - C 8 ( 50.29%) 0.7092* C 7 s( 35.61%)p 1.81( 64.35%)d 0.00( 0.04%) -0.0000 0.5967 -0.0083 0.0009 -0.7892 -0.0118 -0.1389 -0.0339 0.0000 0.0000 0.0028 0.0000 0.0000 0.0164 -0.0109 ( 49.71%) 0.7050* C 8 s( 36.07%)p 1.77( 63.89%)d 0.00( 0.04%) -0.0000 0.6004 -0.0132 -0.0004 0.7904 0.0232 0.1137 -0.0278 0.0000 0.0000 0.0072 0.0000 0.0000 0.0146 -0.0123 18. (0.83309) BD ( 2) C 7 - C 8 ( 59.03%) 0.7683* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0174 0.0000 -0.0154 0.0081 0.0000 0.0000 ( 40.97%) 0.6401* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0031 0.0000 0.0206 0.0112 0.0000 0.0000 19. (0.99122) BD ( 1) C 7 - H 10 ( 62.00%) 0.7874* C 7 s( 29.27%)p 2.42( 70.68%)d 0.00( 0.05%) 0.0003 -0.5408 -0.0134 0.0009 -0.5241 0.0094 0.6572 -0.0125 0.0000 0.0000 0.0190 0.0000 0.0000 0.0045 0.0116 ( 38.00%) 0.6165* H 10 s(100.00%) -1.0000 -0.0019 20. (0.99114) BD ( 1) C 8 - H 9 ( 61.29%) 0.7829* C 8 s( 29.61%)p 2.38( 70.33%)d 0.00( 0.06%) 0.0004 -0.5441 -0.0103 0.0024 0.3007 -0.0112 0.7828 -0.0073 0.0000 0.0000 -0.0133 0.0000 0.0000 0.0148 0.0139 ( 38.71%) 0.6221* H 9 s(100.00%) -1.0000 -0.0005 21. (0.99561) BD ( 1) C 15 - H 16 ( 61.65%) 0.7852* C 15 s( 24.16%)p 3.14( 75.78%)d 0.00( 0.06%) 0.0000 0.4915 0.0008 -0.0006 -0.3730 -0.0085 -0.7864 0.0102 0.0000 -0.0000 0.0172 0.0000 0.0000 -0.0140 -0.0121 ( 38.35%) 0.6193* H 16 s(100.00%) 1.0000 0.0000 22. (0.99564) BD ( 1) C 15 - H 17 ( 61.48%) 0.7841* C 15 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.06%) 0.0000 0.4885 0.0041 -0.0005 -0.2703 -0.0139 0.4334 -0.0051 0.7068 -0.0042 -0.0068 -0.0111 0.0177 -0.0037 0.0122 ( 38.52%) 0.6206* H 17 s(100.00%) 1.0000 0.0012 23. (0.99564) BD ( 1) C 15 - H 18 ( 61.48%) 0.7841* C 15 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.06%) 0.0000 0.4885 0.0041 -0.0005 -0.2703 -0.0139 0.4334 -0.0051 -0.7068 0.0042 -0.0068 0.0111 -0.0177 -0.0037 0.0122 ( 38.52%) 0.6206* H 18 s(100.00%) 1.0000 0.0012 24. (0.99966) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 25. (0.99959) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0003 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 26. (0.99952) CR ( 1) C 3 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 27. (0.99954) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 28. (0.99955) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 29. (0.99955) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 30. (0.99955) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 31. (0.99954) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 32. (0.99974) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 33. (0.16997) LP*( 1) C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0210 0.0000 0.0274 -0.0053 0.0000 0.0000 34. (0.00122) RY*( 1) C 1 s( 2.95%)p30.94( 91.12%)d 2.01( 5.93%) -0.0000 -0.0051 0.1700 0.0233 -0.0056 -0.9393 0.0086 0.1698 -0.0000 0.0000 -0.1185 -0.0000 0.0000 -0.2102 0.0331 35. (0.00076) RY*( 2) C 1 s( 0.00%)p 1.00( 79.45%)d 0.26( 20.55%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0245 0.8910 0.0000 -0.4131 0.1867 -0.0000 0.0000 36. (0.00059) RY*( 3) C 1 s( 0.23%)p99.99( 81.20%)d79.65( 18.57%) -0.0000 0.0052 -0.0313 0.0364 -0.0094 0.2199 -0.0002 0.8738 0.0000 -0.0000 -0.4124 0.0000 -0.0000 -0.0473 0.1156 37. (0.00015) RY*( 4) C 1 s( 68.70%)p 0.13( 9.17%)d 0.32( 22.14%) -0.0000 0.0016 0.8285 -0.0239 -0.0073 0.1749 0.0290 -0.2453 -0.0000 0.0000 -0.4495 -0.0000 0.0000 -0.0368 0.1341 38. (0.00006) RY*( 5) C 1 s( 0.00%)p 1.00( 1.87%)d52.34( 98.13%) 39. (0.00003) RY*( 6) C 1 s( 32.89%)p 0.36( 11.74%)d 1.68( 55.36%) 40. (0.00002) RY*( 7) C 1 s( 8.98%)p 0.35( 3.17%)d 9.78( 87.84%) 41. (0.00000) RY*( 8) C 1 s( 84.27%)p 0.03( 2.90%)d 0.15( 12.83%) 42. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 18.75%)d 4.33( 81.25%) 43. (0.00000) RY*(10) C 1 s( 1.93%)p 0.45( 0.87%)d50.34( 97.20%) 44. (0.00200) RY*( 1) C 2 s( 3.27%)p27.19( 89.03%)d 2.35( 7.69%) 0.0000 0.0048 0.1803 0.0150 0.0090 0.3641 -0.0102 -0.8704 -0.0000 -0.0000 -0.2741 -0.0000 -0.0000 -0.0424 0.0044 45. (0.00111) RY*( 2) C 2 s( 1.62%)p57.08( 92.46%)d 3.66( 5.92%) 0.0000 -0.0005 0.1249 0.0244 -0.0136 0.8716 -0.0105 0.4058 0.0000 0.0000 -0.0094 0.0000 0.0000 -0.2429 0.0110 46. (0.00070) RY*( 3) C 2 s( 0.00%)p 1.00( 78.05%)d 0.28( 21.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0126 0.8834 0.0000 -0.2881 -0.3694 0.0000 0.0000 47. (0.00019) RY*( 4) C 2 s( 91.48%)p 0.07( 6.47%)d 0.02( 2.05%) 0.0000 0.0105 0.9557 0.0367 0.0171 -0.2280 -0.0104 0.1111 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.1358 0.0452 48. (0.00004) RY*( 5) C 2 s( 14.50%)p 0.30( 4.33%)d 5.60( 81.17%) 49. (0.00001) RY*( 6) C 2 s( 0.72%)p 9.57( 6.87%)d99.99( 92.42%) 50. (0.00001) RY*( 7) C 2 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 51. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 12.36%)d 7.09( 87.64%) 52. (0.00001) RY*( 9) C 2 s( 88.17%)p 0.01( 0.91%)d 0.12( 10.92%) 53. (0.00001) RY*(10) C 2 s( 0.31%)p 0.22( 0.07%)d99.99( 99.62%) 54. (0.00277) RY*( 1) C 3 s( 0.40%)p99.99( 94.61%)d12.32( 4.98%) -0.0000 -0.0053 0.0625 0.0105 -0.0132 -0.4804 0.0010 -0.8457 -0.0000 -0.0000 0.1390 -0.0000 -0.0000 -0.1745 0.0057 55. (0.00265) RY*( 2) C 3 s( 0.60%)p99.99( 94.39%)d 8.29( 5.00%) -0.0000 -0.0112 0.0742 0.0202 -0.0084 -0.8413 -0.0063 0.4859 -0.0000 -0.0000 -0.1693 -0.0000 -0.0000 -0.1444 0.0225 56. (0.00026) RY*( 3) C 3 s( 0.00%)p 1.00( 1.42%)d69.56( 98.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0071 0.1188 0.0000 -0.0653 0.9907 0.0000 0.0000 57. (0.00018) RY*( 4) C 3 s( 95.65%)p 0.02( 1.46%)d 0.03( 2.89%) 0.0000 0.0002 0.9745 -0.0832 -0.0050 0.1204 0.0021 -0.0090 0.0000 0.0000 -0.1538 0.0000 0.0000 -0.0666 -0.0276 58. (0.00016) RY*( 5) C 3 s( 0.00%)p 1.00( 59.51%)d 0.68( 40.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 0.7714 0.0000 0.6343 -0.0507 0.0000 0.0000 59. (0.00007) RY*( 6) C 3 s( 18.57%)p 0.17( 3.23%)d 4.21( 78.20%) 60. (0.00005) RY*( 7) C 3 s( 22.76%)p 0.14( 3.16%)d 3.25( 74.08%) 61. (0.00002) RY*( 8) C 3 s( 57.57%)p 0.05( 2.64%)d 0.69( 39.78%) 62. (0.00001) RY*( 9) C 3 s( 0.00%)p 1.00( 39.08%)d 1.56( 60.92%) 63. (0.00001) RY*(10) C 3 s( 4.48%)p 0.12( 0.55%)d21.21( 94.97%) 64. (0.00242) RY*( 1) C 4 s( 0.03%)p99.99( 92.67%)d99.99( 7.30%) 0.0000 -0.0094 0.0152 0.0006 -0.0172 -0.6561 0.0206 0.7039 0.0000 0.0000 0.2628 0.0000 0.0000 0.0570 0.0262 65. (0.00124) RY*( 2) C 4 s( 0.07%)p99.99( 97.28%)d40.33( 2.65%) -0.0000 -0.0135 0.0068 0.0207 -0.0244 0.7215 -0.0167 0.6719 0.0000 0.0000 0.0328 0.0000 0.0000 -0.1582 0.0205 66. (0.00043) RY*( 3) C 4 s( 0.00%)p 1.00( 9.07%)d10.02( 90.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 -0.3009 0.0000 0.7338 0.6089 0.0000 0.0000 67. (0.00015) RY*( 4) C 4 s( 0.00%)p 1.00( 79.19%)d 0.26( 20.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 -0.8899 0.0000 -0.4457 0.0972 0.0000 0.0000 68. (0.00014) RY*( 5) C 4 s( 96.42%)p 0.00( 0.17%)d 0.04( 3.41%) 0.0000 0.0055 0.9758 0.1097 0.0188 -0.0345 -0.0071 -0.0100 0.0000 0.0000 -0.0844 0.0000 0.0000 -0.1580 0.0446 69. (0.00004) RY*( 6) C 4 s( 4.93%)p 0.46( 2.27%)d18.83( 92.80%) 70. (0.00001) RY*( 7) C 4 s( 95.81%)p 0.00( 0.28%)d 0.04( 3.90%) 71. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 11.78%)d 7.49( 88.22%) 72. (0.00001) RY*( 9) C 4 s( 2.27%)p 3.16( 7.16%)d39.94( 90.58%) 73. (0.00001) RY*(10) C 4 s( 0.52%)p 0.51( 0.27%)d99.99( 99.21%) 74. (0.00240) RY*( 1) C 5 s( 0.26%)p99.99( 92.35%)d28.48( 7.39%) -0.0000 -0.0127 0.0471 0.0147 0.0112 0.3385 0.0298 0.8988 0.0000 0.0000 -0.1832 0.0000 0.0000 0.1989 0.0279 75. (0.00144) RY*( 2) C 5 s( 0.38%)p99.99( 98.17%)d 3.83( 1.45%) 0.0000 0.0006 0.0614 0.0043 -0.0375 0.9250 0.0131 -0.3530 0.0000 0.0000 0.0856 0.0000 0.0000 0.0842 0.0082 76. (0.00020) RY*( 3) C 5 s( 0.00%)p 1.00( 68.80%)d 0.45( 31.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.8294 0.0000 0.3045 -0.4682 0.0000 0.0000 77. (0.00017) RY*( 4) C 5 s( 0.00%)p 1.00( 20.65%)d 3.84( 79.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.4543 0.0000 0.8554 -0.2486 0.0000 0.0000 78. (0.00013) RY*( 5) C 5 s( 96.92%)p 0.00( 0.38%)d 0.03( 2.71%) 0.0000 0.0009 0.9803 0.0904 -0.0065 -0.0553 -0.0188 0.0180 0.0000 0.0000 0.0963 0.0000 0.0000 -0.1333 -0.0045 79. (0.00005) RY*( 6) C 5 s( 0.44%)p 3.45( 1.50%)d99.99( 98.06%) 80. (0.00001) RY*( 7) C 5 s( 99.55%)p 0.00( 0.03%)d 0.00( 0.42%) 81. (0.00001) RY*( 8) C 5 s( 0.04%)p 1.82( 0.07%)d99.99( 99.89%) 82. (0.00001) RY*( 9) C 5 s( 2.45%)p 3.10( 7.60%)d36.65( 89.95%) 83. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 10.58%)d 8.45( 89.42%) 84. (0.00234) RY*( 1) C 6 s( 0.35%)p99.99( 91.98%)d22.15( 7.68%) -0.0000 -0.0124 0.0556 0.0149 0.0295 0.9476 0.0042 0.1448 0.0000 0.0000 -0.0812 0.0000 0.0000 -0.2630 0.0321 85. (0.00132) RY*( 2) C 6 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) -0.0000 0.0002 0.0043 0.0006 0.0060 -0.1497 -0.0412 0.9805 0.0000 0.0000 0.1154 0.0000 0.0000 -0.0342 0.0004 86. (0.00035) RY*( 3) C 6 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.0230 0.0000 -0.1626 0.9863 0.0000 0.0000 87. (0.00012) RY*( 4) C 6 s( 0.00%)p 1.00( 88.20%)d 0.13( 11.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.9391 0.0000 -0.3348 -0.0771 0.0000 0.0000 88. (0.00011) RY*( 5) C 6 s( 96.90%)p 0.00( 0.05%)d 0.03( 3.05%) 0.0000 0.0051 0.9795 0.0977 -0.0190 -0.0099 -0.0028 -0.0064 0.0000 0.0000 0.0521 0.0000 0.0000 0.1605 0.0452 89. (0.00005) RY*( 6) C 6 s( 0.00%)p 1.00( 1.49%)d65.92( 98.50%) 90. (0.00001) RY*( 7) C 6 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.02%) 91. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 11.79%)d 7.48( 88.21%) 92. (0.00001) RY*( 9) C 6 s( 2.56%)p 3.09( 7.92%)d34.92( 89.52%) 93. (0.00001) RY*(10) C 6 s( 0.27%)p 0.33( 0.09%)d99.99( 99.64%) 94. (0.00244) RY*( 1) C 7 s( 0.30%)p99.99( 92.46%)d24.16( 7.24%) 0.0000 -0.0127 0.0513 0.0142 0.0202 0.5783 -0.0246 -0.7676 -0.0000 -0.0000 0.2616 -0.0000 -0.0000 0.0565 0.0278 95. (0.00145) RY*( 2) C 7 s( 0.43%)p99.99( 98.11%)d 3.38( 1.46%) 0.0000 0.0002 0.0655 0.0048 -0.0315 0.7870 -0.0239 0.6001 0.0000 0.0000 -0.0183 0.0000 0.0000 0.1190 0.0074 96. (0.00019) RY*( 3) C 7 s( 0.00%)p 1.00( 62.82%)d 0.59( 37.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 0.7925 0.0000 0.2122 0.5716 0.0000 0.0000 97. (0.00018) RY*( 4) C 7 s( 0.00%)p 1.00( 26.05%)d 2.84( 73.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 -0.5104 0.0000 0.7439 0.4314 0.0000 0.0000 98. (0.00014) RY*( 5) C 7 s( 97.08%)p 0.00( 0.40%)d 0.03( 2.52%) -0.0000 0.0011 0.9813 0.0887 -0.0121 -0.0535 0.0161 -0.0276 0.0000 0.0000 -0.1414 0.0000 0.0000 -0.0720 -0.0043 99. (0.00005) RY*( 6) C 7 s( 0.39%)p 3.98( 1.54%)d99.99( 98.07%) 100. (0.00003) RY*( 7) C 7 s( 51.16%)p 0.01( 0.32%)d 0.95( 48.52%) 101. (0.00000) RY*( 8) C 7 s( 0.00%)p 1.00( 11.17%)d 7.96( 88.83%) 102. (0.00001) RY*( 9) C 7 s( 6.51%)p 1.11( 7.24%)d13.25( 86.25%) 103. (0.00000) RY*(10) C 7 s( 44.17%)p 0.00( 0.02%)d 1.26( 55.81%) 104. (0.00221) RY*( 1) C 8 s( 0.01%)p99.99( 92.31%)d99.99( 7.68%) 0.0000 0.0101 -0.0053 -0.0011 0.0133 0.3099 0.0223 0.9090 0.0000 0.0000 0.1947 0.0000 0.0000 -0.1950 -0.0294 105. (0.00122) RY*( 2) C 8 s( 0.08%)p99.99( 97.45%)d31.32( 2.47%) -0.0000 -0.0135 0.0145 0.0199 -0.0264 0.9328 0.0116 -0.3218 0.0000 0.0000 -0.0991 0.0000 0.0000 -0.1209 0.0154 106. (0.00035) RY*( 3) C 8 s( 0.00%)p 1.00( 10.81%)d 8.25( 89.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0151 -0.3284 0.0000 0.8749 -0.3556 0.0000 0.0000 107. (0.00015) RY*( 4) C 8 s( 0.00%)p 1.00( 77.73%)d 0.29( 22.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 0.8816 0.0000 0.4190 0.2171 0.0000 0.0000 108. (0.00014) RY*( 5) C 8 s( 96.02%)p 0.00( 0.29%)d 0.04( 3.69%) 0.0000 0.0054 0.9744 0.1031 0.0159 -0.0485 0.0118 -0.0118 0.0000 0.0000 -0.0244 0.0000 0.0000 -0.1866 0.0389 109. (0.00004) RY*( 6) C 8 s( 6.54%)p 0.30( 1.98%)d13.98( 91.48%) 110. (0.00001) RY*( 7) C 8 s( 89.09%)p 0.01( 0.76%)d 0.11( 10.15%) 111. (0.00002) RY*( 8) C 8 s( 6.74%)p 1.05( 7.11%)d12.78( 86.15%) 112. (0.00000) RY*( 9) C 8 s( 0.00%)p 1.00( 11.52%)d 7.68( 88.48%) 113. (0.00001) RY*(10) C 8 s( 1.57%)p 0.12( 0.20%)d62.37( 98.23%) 114. (0.00050) RY*( 1) H 9 s(100.00%) -0.0005 1.0000 115. (0.00044) RY*( 1) H 10 s(100.00%) -0.0019 1.0000 116. (0.00042) RY*( 1) H 11 s(100.00%) -0.0002 1.0000 117. (0.00044) RY*( 1) H 12 s(100.00%) -0.0019 1.0000 118. (0.00056) RY*( 1) H 13 s(100.00%) -0.0009 1.0000 119. (0.00067) RY*( 1) H 14 s(100.00%) 0.0007 1.0000 120. (0.00109) RY*( 1) C 15 s( 1.34%)p64.90( 87.07%)d 8.64( 11.59%) 0.0000 -0.0087 0.1151 0.0093 -0.0042 -0.2612 -0.0202 -0.8956 -0.0000 0.0000 -0.3311 -0.0000 -0.0000 -0.0201 0.0765 121. (0.00066) RY*( 2) C 15 s( 0.00%)p 1.00( 77.71%)d 0.29( 22.29%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0164 0.8814 -0.0000 0.4409 -0.1691 0.0000 0.0000 122. (0.00015) RY*( 3) C 15 s( 9.90%)p 9.07( 89.72%)d 0.04( 0.38%) -0.0000 -0.0108 0.3089 -0.0584 0.0223 -0.9035 -0.0023 0.2834 -0.0000 0.0000 0.0573 0.0000 -0.0000 -0.0150 0.0180 123. (0.00005) RY*( 4) C 15 s( 82.56%)p 0.10( 7.97%)d 0.11( 9.46%) 124. (0.00000) RY*( 5) C 15 s( 97.75%)p 0.02( 2.11%)d 0.00( 0.15%) 125. (0.00000) RY*( 6) C 15 s( 8.44%)p 1.49( 12.56%)d 9.36( 79.00%) 126. (0.00000) RY*( 7) C 15 s( 0.00%)p 1.00( 20.03%)d 3.99( 79.97%) 127. (0.00000) RY*( 8) C 15 s( 0.00%)p 1.00( 2.35%)d41.58( 97.65%) 128. (0.00001) RY*( 9) C 15 s( 0.00%)p 1.00( 0.11%)d99.99( 99.88%) 129. (0.00000) RY*(10) C 15 s( 0.02%)p30.52( 0.59%)d99.99( 99.39%) 130. (0.00038) RY*( 1) H 16 s(100.00%) -0.0000 1.0000 131. (0.00050) RY*( 1) H 17 s(100.00%) -0.0012 1.0000 132. (0.00050) RY*( 1) H 18 s(100.00%) -0.0012 1.0000 133. (0.00055) RY*( 1) H 19 s(100.00%) -0.0073 1.0000 134. (0.00055) RY*( 1) H 20 s(100.00%) -0.0073 1.0000 135. (0.00648) BD*( 1) C 1 - C 2 ( 47.82%) 0.6915* C 1 s( 27.84%)p 2.59( 72.10%)d 0.00( 0.05%) -0.0002 -0.5276 0.0110 0.0000 -0.3923 -0.0012 -0.7530 -0.0094 0.0000 0.0000 -0.0169 -0.0000 0.0000 0.0107 0.0110 ( 52.18%) -0.7224* C 2 s( 33.97%)p 1.94( 65.98%)d 0.00( 0.06%) -0.0000 -0.5827 0.0112 0.0007 0.3699 0.0136 0.7230 0.0035 -0.0000 -0.0000 -0.0121 -0.0000 -0.0000 0.0108 0.0171 136. (0.00272) BD*( 1) C 1 - C 15 ( 49.09%) 0.7007* C 1 s( 27.14%)p 2.68( 72.83%)d 0.00( 0.03%) -0.0001 -0.5208 0.0135 -0.0004 0.8497 0.0049 -0.0780 0.0113 -0.0000 0.0000 0.0039 -0.0000 0.0000 -0.0159 0.0089 ( 50.91%) -0.7135* C 15 s( 28.10%)p 2.56( 71.87%)d 0.00( 0.04%) -0.0003 -0.5299 0.0110 -0.0018 -0.8447 -0.0067 0.0699 0.0111 0.0000 0.0000 0.0025 -0.0000 -0.0000 -0.0170 0.0099 137. (0.00530) BD*( 1) C 1 - H 19 ( 36.81%) 0.6067* C 1 s( 22.53%)p 3.44( 77.41%)d 0.00( 0.06%) -0.0001 0.4746 0.0112 -0.0002 0.2482 -0.0047 -0.4613 -0.0039 -0.7068 0.0107 -0.0074 -0.0117 0.0157 -0.0041 0.0115 ( 63.19%) -0.7949* H 19 s(100.00%) 1.0000 0.0073 138. (0.00530) BD*( 1) C 1 - H 20 ( 36.81%) 0.6067* C 1 s( 22.53%)p 3.44( 77.41%)d 0.00( 0.06%) -0.0001 0.4746 0.0112 -0.0002 0.2482 -0.0047 -0.4613 -0.0039 0.7068 -0.0107 -0.0074 0.0117 -0.0157 -0.0041 0.0115 ( 63.19%) -0.7949* H 20 s(100.00%) 1.0000 0.0073 139. (0.00888) BD*( 1) C 2 - C 3 ( 53.24%) 0.7297* C 2 s( 36.52%)p 1.74( 63.41%)d 0.00( 0.06%) 0.0001 0.6042 -0.0145 0.0019 0.7919 0.0152 0.0819 0.0120 0.0000 0.0000 0.0031 0.0000 0.0000 0.0173 -0.0181 ( 46.76%) -0.6838* C 3 s( 34.66%)p 1.88( 65.31%)d 0.00( 0.03%) -0.0001 0.5887 -0.0027 -0.0007 -0.7995 0.0005 -0.1174 0.0058 0.0000 0.0000 0.0042 0.0000 0.0000 0.0146 -0.0099 140. (0.00582) BD*( 1) C 2 - H 14 ( 40.51%) 0.6365* C 2 s( 29.45%)p 2.39( 70.47%)d 0.00( 0.08%) 0.0004 -0.5426 -0.0097 0.0026 0.4848 0.0016 -0.6854 0.0024 -0.0000 -0.0000 0.0193 -0.0000 -0.0000 0.0087 0.0183 ( 59.49%) -0.7713* H 14 s(100.00%) -1.0000 0.0007 141. (0.01143) BD*( 1) C 3 - C 4 ( 48.29%) 0.6949* C 3 s( 32.66%)p 2.06( 67.30%)d 0.00( 0.03%) 0.0001 -0.5715 -0.0024 -0.0004 -0.3093 0.0141 -0.7597 -0.0046 -0.0000 -0.0000 -0.0108 -0.0000 -0.0000 0.0107 0.0103 ( 51.71%) -0.7191* C 4 s( 34.42%)p 1.90( 65.53%)d 0.00( 0.05%) -0.0000 -0.5867 0.0039 -0.0024 0.3257 0.0202 0.7408 -0.0002 -0.0000 -0.0000 -0.0109 -0.0000 -0.0000 0.0126 0.0135 142. (0.19489) BD*( 2) C 3 - C 4 ( 37.03%) 0.6086* C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9999 0.0061 -0.0000 -0.0003 -0.0079 -0.0000 -0.0000 ( 62.97%) -0.7935* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0008 -0.0000 -0.0001 0.0216 -0.0000 -0.0000 143. (0.01288) BD*( 1) C 3 - C 8 ( 48.39%) 0.6956* C 3 s( 32.63%)p 2.06( 67.34%)d 0.00( 0.03%) 0.0002 -0.5712 -0.0023 -0.0009 -0.5144 0.0096 0.6392 0.0088 -0.0000 -0.0000 0.0151 -0.0000 -0.0000 0.0025 0.0103 ( 51.61%) -0.7184* C 8 s( 34.26%)p 1.92( 65.69%)d 0.00( 0.05%) 0.0000 -0.5853 0.0039 -0.0025 0.5323 0.0181 -0.6110 0.0054 -0.0000 -0.0000 0.0162 -0.0000 -0.0000 0.0042 0.0136 144. (0.00682) BD*( 1) C 4 - C 5 ( 50.32%) 0.7093* C 4 s( 36.17%)p 1.76( 63.79%)d 0.00( 0.04%) -0.0000 0.6012 -0.0134 -0.0004 0.7872 0.0130 0.1298 0.0341 0.0000 0.0000 0.0025 0.0000 0.0000 0.0161 -0.0123 ( 49.68%) -0.7049* C 5 s( 35.63%)p 1.81( 64.33%)d 0.00( 0.04%) -0.0001 0.5969 -0.0083 0.0009 -0.7947 -0.0216 -0.1021 0.0288 0.0000 0.0000 0.0071 0.0000 0.0000 0.0150 -0.0111 145. (0.00634) BD*( 1) C 4 - H 13 ( 38.73%) 0.6223* C 4 s( 29.35%)p 2.40( 70.59%)d 0.00( 0.06%) 0.0004 -0.5417 -0.0108 0.0024 0.5221 -0.0127 -0.6581 0.0050 -0.0000 -0.0000 0.0194 -0.0000 -0.0000 0.0043 0.0138 ( 61.27%) -0.7828* H 13 s(100.00%) -1.0000 -0.0009 146. (0.00791) BD*( 1) C 5 - C 6 ( 49.46%) 0.7033* C 5 s( 35.00%)p 1.86( 64.96%)d 0.00( 0.04%) 0.0000 -0.5916 0.0063 -0.0008 -0.5223 -0.0349 0.6128 -0.0077 -0.0000 -0.0000 0.0156 -0.0000 -0.0000 0.0053 0.0108 ( 50.54%) -0.7109* C 6 s( 34.97%)p 1.86( 64.98%)d 0.00( 0.04%) 0.0000 -0.5913 0.0087 -0.0002 0.4874 -0.0141 -0.6410 -0.0339 -0.0000 -0.0000 0.0165 -0.0000 -0.0000 0.0015 0.0131 147. (0.14419) BD*( 2) C 5 - C 6 ( 39.33%) 0.6271* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0175 -0.0000 0.0025 0.0171 -0.0000 -0.0000 ( 60.67%) -0.7789* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0076 -0.0000 0.0219 -0.0105 -0.0000 -0.0000 148. (0.00616) BD*( 1) C 5 - H 12 ( 37.98%) 0.6163* C 5 s( 29.33%)p 2.41( 70.62%)d 0.00( 0.05%) 0.0003 -0.5414 -0.0133 0.0008 -0.3056 0.0053 -0.7826 0.0145 -0.0000 -0.0000 -0.0131 -0.0000 -0.0000 0.0145 0.0116 ( 62.02%) -0.7875* H 12 s(100.00%) -1.0000 -0.0019 149. (0.00788) BD*( 1) C 6 - C 7 ( 50.54%) 0.7109* C 6 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0000 0.5918 -0.0090 0.0002 -0.2771 0.0232 -0.7557 -0.0285 0.0000 0.0000 0.0128 0.0000 0.0000 -0.0105 -0.0132 ( 49.46%) -0.7033* C 7 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) -0.0000 0.5923 -0.0065 0.0008 0.3170 0.0355 0.7396 0.0031 0.0000 0.0000 0.0099 0.0000 0.0000 -0.0131 -0.0108 150. (0.00591) BD*( 1) C 6 - H 11 ( 38.60%) 0.6213* C 6 s( 29.94%)p 2.34( 70.00%)d 0.00( 0.06%) 0.0003 -0.5471 -0.0108 0.0014 -0.8272 0.0132 -0.1247 0.0020 -0.0000 -0.0000 -0.0058 -0.0000 -0.0000 -0.0188 0.0139 ( 61.40%) -0.7836* H 11 s(100.00%) -1.0000 -0.0002 151. (0.00690) BD*( 1) C 7 - C 8 ( 49.71%) 0.7050* C 7 s( 35.61%)p 1.81( 64.35%)d 0.00( 0.04%) 0.0000 -0.5967 0.0083 -0.0009 0.7892 0.0118 0.1389 0.0339 -0.0000 -0.0000 -0.0028 -0.0000 -0.0000 -0.0164 0.0109 ( 50.29%) -0.7092* C 8 s( 36.07%)p 1.77( 63.89%)d 0.00( 0.04%) 0.0000 -0.6004 0.0132 0.0004 -0.7904 -0.0232 -0.1137 0.0278 -0.0000 -0.0000 -0.0072 -0.0000 -0.0000 -0.0146 0.0123 152. (0.11506) BD*( 2) C 7 - C 8 ( 40.97%) 0.6401* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0174 -0.0000 0.0154 -0.0081 -0.0000 -0.0000 ( 59.03%) -0.7683* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0031 -0.0000 -0.0206 -0.0112 -0.0000 -0.0000 153. (0.00616) BD*( 1) C 7 - H 10 ( 38.00%) 0.6165* C 7 s( 29.27%)p 2.42( 70.68%)d 0.00( 0.05%) -0.0003 0.5408 0.0134 -0.0009 0.5241 -0.0094 -0.6572 0.0125 -0.0000 -0.0000 -0.0190 -0.0000 -0.0000 -0.0045 -0.0116 ( 62.00%) -0.7874* H 10 s(100.00%) 1.0000 0.0019 154. (0.00617) BD*( 1) C 8 - H 9 ( 38.71%) 0.6221* C 8 s( 29.61%)p 2.38( 70.33%)d 0.00( 0.06%) -0.0004 0.5441 0.0103 -0.0024 -0.3007 0.0112 -0.7828 0.0073 -0.0000 -0.0000 0.0133 -0.0000 -0.0000 -0.0148 -0.0139 ( 61.29%) -0.7829* H 9 s(100.00%) 1.0000 0.0005 155. (0.00236) BD*( 1) C 15 - H 16 ( 38.35%) 0.6193* C 15 s( 24.16%)p 3.14( 75.78%)d 0.00( 0.06%) -0.0000 -0.4915 -0.0008 0.0006 0.3730 0.0085 0.7864 -0.0102 -0.0000 0.0000 -0.0172 -0.0000 -0.0000 0.0140 0.0121 ( 61.65%) -0.7852* H 16 s(100.00%) -1.0000 -0.0000 156. (0.00358) BD*( 1) C 15 - H 17 ( 38.52%) 0.6206* C 15 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.06%) -0.0000 -0.4885 -0.0041 0.0005 0.2703 0.0139 -0.4334 0.0051 -0.7068 0.0042 0.0068 0.0111 -0.0177 0.0037 -0.0122 ( 61.48%) -0.7841* H 17 s(100.00%) -1.0000 -0.0012 157. (0.00358) BD*( 1) C 15 - H 18 ( 38.52%) 0.6206* C 15 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.06%) -0.0000 -0.4885 -0.0041 0.0005 0.2703 0.0139 -0.4334 0.0051 0.7068 -0.0042 0.0068 -0.0111 0.0177 0.0037 -0.0122 ( 61.48%) -0.7841* H 18 s(100.00%) -1.0000 -0.0012 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) C 3 - C 4 90.0 67.1 90.0 68.9 1.8 90.0 245.0 2.1 8. BD ( 2) C 3 - C 4 90.0 67.1 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - C 8 90.0 310.0 90.0 307.9 2.1 90.0 132.3 2.2 10. BD ( 1) C 4 - C 5 90.0 8.5 90.0 11.6 3.1 90.0 185.1 3.3 12. BD ( 1) C 5 - C 6 90.0 308.9 90.0 312.6 3.8 90.0 125.0 3.8 13. BD ( 2) C 5 - C 6 90.0 308.9 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) C 6 - C 7 90.0 248.3 90.0 252.1 3.8 90.0 64.6 3.7 17. BD ( 1) C 7 - C 8 90.0 189.0 90.0 192.2 3.2 90.0 6.0 2.9 18. BD ( 2) C 7 - C 8 90.0 189.0 0.0 0.0 90.0 0.0 0.0 90.0 33. LP*( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 142. BD*( 2) C 3 - C 4 90.0 67.1 0.0 0.0 90.0 0.0 0.0 90.0 147. BD*( 2) C 5 - C 6 90.0 308.9 0.0 0.0 90.0 0.0 0.0 90.0 152. BD*( 2) C 7 - C 8 90.0 189.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 54. RY*( 1) C 3 0.38 1.86 0.034 1. BD ( 1) C 1 - C 2 / 55. RY*( 2) C 3 0.86 1.87 0.051 1. BD ( 1) C 1 - C 2 /120. RY*( 1) C 15 0.50 1.52 0.035 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 1 - C 15 0.36 1.00 0.024 1. BD ( 1) C 1 - C 2 /137. BD*( 1) C 1 - H 19 0.34 1.06 0.024 1. BD ( 1) C 1 - C 2 /138. BD*( 1) C 1 - H 20 0.34 1.06 0.024 1. BD ( 1) C 1 - C 2 /139. BD*( 1) C 2 - C 3 0.83 1.19 0.040 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 3 - C 4 1.44 1.16 0.052 1. BD ( 1) C 1 - C 2 /155. BD*( 1) C 15 - H 16 0.70 1.07 0.035 2. BD ( 1) C 1 - C 15 / 44. RY*( 1) C 2 0.38 1.77 0.033 2. BD ( 1) C 1 - C 15 / 45. RY*( 2) C 2 0.26 1.50 0.025 2. BD ( 1) C 1 - C 15 /135. BD*( 1) C 1 - C 2 0.46 1.04 0.028 2. BD ( 1) C 1 - C 15 /137. BD*( 1) C 1 - H 19 0.33 1.03 0.023 2. BD ( 1) C 1 - C 15 /138. BD*( 1) C 1 - H 20 0.33 1.03 0.023 2. BD ( 1) C 1 - C 15 /139. BD*( 1) C 2 - C 3 1.25 1.17 0.048 2. BD ( 1) C 1 - C 15 /155. BD*( 1) C 15 - H 16 0.25 1.05 0.021 3. BD ( 1) C 1 - H 19 / 33. LP*( 1) C 2 3.35 0.46 0.053 3. BD ( 1) C 1 - H 19 / 46. RY*( 3) C 2 0.40 1.41 0.030 3. BD ( 1) C 1 - H 19 /121. RY*( 2) C 15 0.27 1.46 0.025 3. BD ( 1) C 1 - H 19 /140. BD*( 1) C 2 - H 14 0.73 0.96 0.034 3. BD ( 1) C 1 - H 19 /156. BD*( 1) C 15 - H 17 1.41 0.94 0.046 4. BD ( 1) C 1 - H 20 / 33. LP*( 1) C 2 3.35 0.46 0.053 4. BD ( 1) C 1 - H 20 / 46. RY*( 3) C 2 0.40 1.41 0.030 4. BD ( 1) C 1 - H 20 /121. RY*( 2) C 15 0.27 1.46 0.025 4. BD ( 1) C 1 - H 20 /140. BD*( 1) C 2 - H 14 0.73 0.96 0.034 4. BD ( 1) C 1 - H 20 /157. BD*( 1) C 15 - H 18 1.41 0.94 0.046 5. BD ( 1) C 2 - C 3 / 34. RY*( 1) C 1 0.30 1.55 0.027 5. BD ( 1) C 2 - C 3 / 64. RY*( 1) C 4 0.67 1.96 0.046 5. BD ( 1) C 2 - C 3 /104. RY*( 1) C 8 0.52 1.96 0.040 5. BD ( 1) C 2 - C 3 /135. BD*( 1) C 1 - C 2 0.59 1.12 0.032 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 1 - C 15 0.53 1.06 0.030 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 2 - H 14 0.36 1.15 0.026 5. BD ( 1) C 2 - C 3 /141. BD*( 1) C 3 - C 4 1.47 1.22 0.054 5. BD ( 1) C 2 - C 3 /143. BD*( 1) C 3 - C 8 1.62 1.23 0.056 5. BD ( 1) C 2 - C 3 /144. BD*( 1) C 4 - C 5 0.87 1.28 0.042 5. BD ( 1) C 2 - C 3 /151. BD*( 1) C 7 - C 8 0.84 1.28 0.041 6. BD ( 1) C 2 - H 14 / 34. RY*( 1) C 1 0.36 1.38 0.028 6. BD ( 1) C 2 - H 14 / 54. RY*( 1) C 3 0.71 1.75 0.045 6. BD ( 1) C 2 - H 14 /137. BD*( 1) C 1 - H 19 0.40 0.95 0.025 6. BD ( 1) C 2 - H 14 /138. BD*( 1) C 1 - H 20 0.40 0.95 0.025 6. BD ( 1) C 2 - H 14 /139. BD*( 1) C 2 - C 3 0.37 1.08 0.025 6. BD ( 1) C 2 - H 14 /143. BD*( 1) C 3 - C 8 2.52 1.06 0.065 7. BD ( 1) C 3 - C 4 / 44. RY*( 1) C 2 0.69 1.85 0.045 7. BD ( 1) C 3 - C 4 / 74. RY*( 1) C 5 0.38 1.94 0.034 7. BD ( 1) C 3 - C 4 / 75. RY*( 2) C 5 0.78 1.38 0.041 7. BD ( 1) C 3 - C 4 /105. RY*( 2) C 8 0.31 1.50 0.027 7. BD ( 1) C 3 - C 4 /135. BD*( 1) C 1 - C 2 1.17 1.11 0.046 7. BD ( 1) C 3 - C 4 /139. BD*( 1) C 2 - C 3 1.44 1.24 0.054 7. BD ( 1) C 3 - C 4 /143. BD*( 1) C 3 - C 8 1.35 1.22 0.051 7. BD ( 1) C 3 - C 4 /144. BD*( 1) C 4 - C 5 1.22 1.27 0.050 7. BD ( 1) C 3 - C 4 /145. BD*( 1) C 4 - H 13 0.43 1.14 0.028 7. BD ( 1) C 3 - C 4 /148. BD*( 1) C 5 - H 12 1.13 1.14 0.045 7. BD ( 1) C 3 - C 4 /154. BD*( 1) C 8 - H 9 1.06 1.14 0.044 8. BD ( 2) C 3 - C 4 / 33. LP*( 1) C 2 33.90 0.19 0.105 8. BD ( 2) C 3 - C 4 / 50. RY*( 7) C 2 0.40 2.01 0.041 8. BD ( 2) C 3 - C 4 / 77. RY*( 4) C 5 0.29 1.90 0.034 8. BD ( 2) C 3 - C 4 /106. RY*( 3) C 8 0.40 2.04 0.041 8. BD ( 2) C 3 - C 4 /107. RY*( 4) C 8 0.27 1.11 0.025 8. BD ( 2) C 3 - C 4 /142. BD*( 2) C 3 - C 4 1.21 0.26 0.023 8. BD ( 2) C 3 - C 4 /147. BD*( 2) C 5 - C 6 5.51 0.27 0.051 8. BD ( 2) C 3 - C 4 /152. BD*( 2) C 7 - C 8 12.23 0.27 0.077 9. BD ( 1) C 3 - C 8 / 44. RY*( 1) C 2 0.42 1.85 0.035 9. BD ( 1) C 3 - C 8 / 64. RY*( 1) C 4 0.25 1.95 0.028 9. BD ( 1) C 3 - C 8 / 94. RY*( 1) C 7 0.40 1.94 0.035 9. BD ( 1) C 3 - C 8 / 95. RY*( 2) C 7 0.75 1.38 0.041 9. BD ( 1) C 3 - C 8 /139. BD*( 1) C 2 - C 3 1.56 1.24 0.056 9. BD ( 1) C 3 - C 8 /140. BD*( 1) C 2 - H 14 0.74 1.14 0.037 9. BD ( 1) C 3 - C 8 /141. BD*( 1) C 3 - C 4 1.35 1.21 0.051 9. BD ( 1) C 3 - C 8 /145. BD*( 1) C 4 - H 13 1.01 1.14 0.043 9. BD ( 1) C 3 - C 8 /151. BD*( 1) C 7 - C 8 1.28 1.27 0.051 9. BD ( 1) C 3 - C 8 /153. BD*( 1) C 7 - H 10 1.11 1.14 0.045 9. BD ( 1) C 3 - C 8 /154. BD*( 1) C 8 - H 9 0.48 1.14 0.030 10. BD ( 1) C 4 - C 5 / 55. RY*( 2) C 3 1.21 1.95 0.062 10. BD ( 1) C 4 - C 5 / 84. RY*( 1) C 6 0.34 1.97 0.033 10. BD ( 1) C 4 - C 5 / 85. RY*( 2) C 6 0.68 1.40 0.039 10. BD ( 1) C 4 - C 5 /139. BD*( 1) C 2 - C 3 1.34 1.27 0.052 10. BD ( 1) C 4 - C 5 /141. BD*( 1) C 3 - C 4 1.32 1.24 0.051 10. BD ( 1) C 4 - C 5 /145. BD*( 1) C 4 - H 13 0.65 1.16 0.035 10. BD ( 1) C 4 - C 5 /146. BD*( 1) C 5 - C 6 1.30 1.27 0.051 10. BD ( 1) C 4 - C 5 /148. BD*( 1) C 5 - H 12 0.60 1.17 0.033 10. BD ( 1) C 4 - C 5 /150. BD*( 1) C 6 - H 11 1.11 1.17 0.046 11. BD ( 1) C 4 - H 13 / 54. RY*( 1) C 3 0.30 1.76 0.029 11. BD ( 1) C 4 - H 13 / 55. RY*( 2) C 3 0.41 1.77 0.034 11. BD ( 1) C 4 - H 13 / 74. RY*( 1) C 5 0.57 1.79 0.040 11. BD ( 1) C 4 - H 13 /141. BD*( 1) C 3 - C 4 0.35 1.06 0.024 11. BD ( 1) C 4 - H 13 /143. BD*( 1) C 3 - C 8 1.89 1.06 0.057 11. BD ( 1) C 4 - H 13 /144. BD*( 1) C 4 - C 5 0.49 1.12 0.030 11. BD ( 1) C 4 - H 13 /146. BD*( 1) C 5 - C 6 1.85 1.09 0.057 12. BD ( 1) C 5 - C 6 / 64. RY*( 1) C 4 0.31 1.97 0.031 12. BD ( 1) C 5 - C 6 / 65. RY*( 2) C 4 0.80 1.46 0.043 12. BD ( 1) C 5 - C 6 / 94. RY*( 1) C 7 0.34 1.95 0.033 12. BD ( 1) C 5 - C 6 / 95. RY*( 2) C 7 0.71 1.40 0.040 12. BD ( 1) C 5 - C 6 /144. BD*( 1) C 4 - C 5 1.34 1.28 0.052 12. BD ( 1) C 5 - C 6 /145. BD*( 1) C 4 - H 13 1.23 1.15 0.048 12. BD ( 1) C 5 - C 6 /148. BD*( 1) C 5 - H 12 0.53 1.15 0.031 12. BD ( 1) C 5 - C 6 /149. BD*( 1) C 6 - C 7 1.16 1.26 0.048 12. BD ( 1) C 5 - C 6 /150. BD*( 1) C 6 - H 11 0.55 1.16 0.032 12. BD ( 1) C 5 - C 6 /153. BD*( 1) C 7 - H 10 1.16 1.15 0.046 13. BD ( 2) C 5 - C 6 / 67. RY*( 4) C 4 1.02 1.09 0.047 13. BD ( 2) C 5 - C 6 / 77. RY*( 4) C 5 0.30 1.90 0.034 13. BD ( 2) C 5 - C 6 / 96. RY*( 3) C 7 0.55 1.31 0.038 13. BD ( 2) C 5 - C 6 /142. BD*( 2) C 3 - C 4 17.30 0.27 0.087 13. BD ( 2) C 5 - C 6 /147. BD*( 2) C 5 - C 6 0.46 0.28 0.015 13. BD ( 2) C 5 - C 6 /152. BD*( 2) C 7 - C 8 5.40 0.28 0.051 14. BD ( 1) C 5 - H 12 / 64. RY*( 1) C 4 0.55 1.81 0.040 14. BD ( 1) C 5 - H 12 / 84. RY*( 1) C 6 0.55 1.79 0.040 14. BD ( 1) C 5 - H 12 /141. BD*( 1) C 3 - C 4 2.03 1.07 0.059 14. BD ( 1) C 5 - H 12 /144. BD*( 1) C 4 - C 5 0.46 1.12 0.029 14. BD ( 1) C 5 - H 12 /146. BD*( 1) C 5 - C 6 0.34 1.09 0.024 14. BD ( 1) C 5 - H 12 /149. BD*( 1) C 6 - C 7 1.70 1.10 0.055 15. BD ( 1) C 6 - C 7 / 74. RY*( 1) C 5 0.35 1.95 0.033 15. BD ( 1) C 6 - C 7 / 75. RY*( 2) C 5 0.69 1.39 0.039 15. BD ( 1) C 6 - C 7 /104. RY*( 1) C 8 0.40 1.97 0.036 15. BD ( 1) C 6 - C 7 /105. RY*( 2) C 8 0.66 1.52 0.040 15. BD ( 1) C 6 - C 7 /146. BD*( 1) C 5 - C 6 1.16 1.26 0.048 15. BD ( 1) C 6 - C 7 /148. BD*( 1) C 5 - H 12 1.15 1.16 0.046 15. BD ( 1) C 6 - C 7 /150. BD*( 1) C 6 - H 11 0.56 1.16 0.032 15. BD ( 1) C 6 - C 7 /151. BD*( 1) C 7 - C 8 1.33 1.28 0.052 15. BD ( 1) C 6 - C 7 /153. BD*( 1) C 7 - H 10 0.54 1.16 0.031 15. BD ( 1) C 6 - C 7 /154. BD*( 1) C 8 - H 9 1.19 1.16 0.047 16. BD ( 1) C 6 - H 11 / 74. RY*( 1) C 5 0.54 1.79 0.039 16. BD ( 1) C 6 - H 11 / 94. RY*( 1) C 7 0.55 1.79 0.040 16. BD ( 1) C 6 - H 11 /144. BD*( 1) C 4 - C 5 1.69 1.12 0.055 16. BD ( 1) C 6 - H 11 /146. BD*( 1) C 5 - C 6 0.39 1.09 0.026 16. BD ( 1) C 6 - H 11 /149. BD*( 1) C 6 - C 7 0.40 1.10 0.026 16. BD ( 1) C 6 - H 11 /151. BD*( 1) C 7 - C 8 1.72 1.12 0.055 17. BD ( 1) C 7 - C 8 / 54. RY*( 1) C 3 1.26 1.93 0.062 17. BD ( 1) C 7 - C 8 / 84. RY*( 1) C 6 0.33 1.97 0.032 17. BD ( 1) C 7 - C 8 / 85. RY*( 2) C 6 0.69 1.40 0.039 17. BD ( 1) C 7 - C 8 /139. BD*( 1) C 2 - C 3 1.38 1.27 0.053 17. BD ( 1) C 7 - C 8 /143. BD*( 1) C 3 - C 8 1.38 1.24 0.052 17. BD ( 1) C 7 - C 8 /149. BD*( 1) C 6 - C 7 1.31 1.27 0.051 17. BD ( 1) C 7 - C 8 /150. BD*( 1) C 6 - H 11 1.11 1.17 0.046 17. BD ( 1) C 7 - C 8 /153. BD*( 1) C 7 - H 10 0.58 1.16 0.033 17. BD ( 1) C 7 - C 8 /154. BD*( 1) C 8 - H 9 0.67 1.17 0.035 18. BD ( 2) C 7 - C 8 / 58. RY*( 5) C 3 0.32 1.44 0.030 18. BD ( 2) C 7 - C 8 / 87. RY*( 4) C 6 0.76 0.98 0.038 18. BD ( 2) C 7 - C 8 / 96. RY*( 3) C 7 0.30 1.32 0.028 18. BD ( 2) C 7 - C 8 /142. BD*( 2) C 3 - C 4 5.57 0.28 0.050 18. BD ( 2) C 7 - C 8 /147. BD*( 2) C 5 - C 6 14.16 0.28 0.081 18. BD ( 2) C 7 - C 8 /152. BD*( 2) C 7 - C 8 0.29 0.29 0.012 19. BD ( 1) C 7 - H 10 / 84. RY*( 1) C 6 0.55 1.79 0.040 19. BD ( 1) C 7 - H 10 /104. RY*( 1) C 8 0.55 1.80 0.040 19. BD ( 1) C 7 - H 10 /143. BD*( 1) C 3 - C 8 2.03 1.07 0.059 19. BD ( 1) C 7 - H 10 /146. BD*( 1) C 5 - C 6 1.72 1.09 0.055 19. BD ( 1) C 7 - H 10 /149. BD*( 1) C 6 - C 7 0.34 1.10 0.024 19. BD ( 1) C 7 - H 10 /151. BD*( 1) C 7 - C 8 0.45 1.12 0.028 20. BD ( 1) C 8 - H 9 / 54. RY*( 1) C 3 0.26 1.76 0.027 20. BD ( 1) C 8 - H 9 / 55. RY*( 2) C 3 0.44 1.78 0.035 20. BD ( 1) C 8 - H 9 / 94. RY*( 1) C 7 0.58 1.78 0.041 20. BD ( 1) C 8 - H 9 /141. BD*( 1) C 3 - C 4 1.84 1.06 0.056 20. BD ( 1) C 8 - H 9 /143. BD*( 1) C 3 - C 8 0.41 1.07 0.026 20. BD ( 1) C 8 - H 9 /149. BD*( 1) C 6 - C 7 1.86 1.09 0.057 20. BD ( 1) C 8 - H 9 /151. BD*( 1) C 7 - C 8 0.48 1.12 0.029 21. BD ( 1) C 15 - H 16 / 36. RY*( 3) C 1 0.27 1.38 0.025 21. BD ( 1) C 15 - H 16 /135. BD*( 1) C 1 - C 2 1.48 0.94 0.047 22. BD ( 1) C 15 - H 17 / 35. RY*( 2) C 1 0.30 1.59 0.027 22. BD ( 1) C 15 - H 17 /137. BD*( 1) C 1 - H 19 1.30 0.94 0.044 23. BD ( 1) C 15 - H 18 / 35. RY*( 2) C 1 0.30 1.59 0.027 23. BD ( 1) C 15 - H 18 /138. BD*( 1) C 1 - H 20 1.30 0.94 0.044 24. CR ( 1) C 1 / 45. RY*( 2) C 2 0.41 10.97 0.084 24. CR ( 1) C 1 /122. RY*( 3) C 15 0.62 10.69 0.103 24. CR ( 1) C 1 /139. BD*( 1) C 2 - C 3 0.28 10.64 0.069 25. CR ( 1) C 2 / 36. RY*( 3) C 1 0.51 10.93 0.094 25. CR ( 1) C 2 / 54. RY*( 1) C 3 0.30 11.29 0.074 25. CR ( 1) C 2 / 55. RY*( 2) C 3 0.56 11.31 0.101 25. CR ( 1) C 2 / 57. RY*( 4) C 3 0.34 11.29 0.079 25. CR ( 1) C 2 /141. BD*( 1) C 3 - C 4 0.42 10.60 0.085 25. CR ( 1) C 2 /143. BD*( 1) C 3 - C 8 0.53 10.60 0.096 26. CR ( 1) C 3 / 45. RY*( 2) C 2 0.53 10.95 0.097 26. CR ( 1) C 3 / 47. RY*( 4) C 2 0.38 11.12 0.082 26. CR ( 1) C 3 / 65. RY*( 2) C 4 0.65 10.83 0.106 26. CR ( 1) C 3 /105. RY*( 2) C 8 0.59 10.88 0.101 26. CR ( 1) C 3 /135. BD*( 1) C 1 - C 2 0.35 10.49 0.077 26. CR ( 1) C 3 /144. BD*( 1) C 4 - C 5 0.32 10.65 0.074 26. CR ( 1) C 3 /145. BD*( 1) C 4 - H 13 0.26 10.52 0.067 26. CR ( 1) C 3 /151. BD*( 1) C 7 - C 8 0.32 10.65 0.073 26. CR ( 1) C 3 /154. BD*( 1) C 8 - H 9 0.28 10.52 0.069 27. CR ( 1) C 4 / 54. RY*( 1) C 3 0.96 11.28 0.132 27. CR ( 1) C 4 / 75. RY*( 2) C 5 0.90 10.75 0.124 27. CR ( 1) C 4 /139. BD*( 1) C 2 - C 3 0.42 10.62 0.085 27. CR ( 1) C 4 /143. BD*( 1) C 3 - C 8 0.37 10.59 0.079 27. CR ( 1) C 4 /146. BD*( 1) C 5 - C 6 0.39 10.62 0.081 27. CR ( 1) C 4 /148. BD*( 1) C 5 - H 12 0.33 10.52 0.075 28. CR ( 1) C 5 / 65. RY*( 2) C 4 0.72 10.83 0.111 28. CR ( 1) C 5 / 68. RY*( 5) C 4 0.28 11.16 0.070 28. CR ( 1) C 5 / 85. RY*( 2) C 6 0.78 10.75 0.115 28. CR ( 1) C 5 /141. BD*( 1) C 3 - C 4 0.42 10.59 0.084 28. CR ( 1) C 5 /145. BD*( 1) C 4 - H 13 0.35 10.52 0.077 28. CR ( 1) C 5 /149. BD*( 1) C 6 - C 7 0.33 10.62 0.075 28. CR ( 1) C 5 /150. BD*( 1) C 6 - H 11 0.33 10.52 0.074 29. CR ( 1) C 6 / 75. RY*( 2) C 5 0.74 10.76 0.113 29. CR ( 1) C 6 / 95. RY*( 2) C 7 0.74 10.76 0.113 29. CR ( 1) C 6 /144. BD*( 1) C 4 - C 5 0.36 10.65 0.078 29. CR ( 1) C 6 /148. BD*( 1) C 5 - H 12 0.33 10.52 0.074 29. CR ( 1) C 6 /151. BD*( 1) C 7 - C 8 0.37 10.65 0.079 29. CR ( 1) C 6 /153. BD*( 1) C 7 - H 10 0.33 10.52 0.074 30. CR ( 1) C 7 / 85. RY*( 2) C 6 0.79 10.75 0.116 30. CR ( 1) C 7 /105. RY*( 2) C 8 0.77 10.88 0.116 30. CR ( 1) C 7 /108. RY*( 5) C 8 0.29 11.17 0.072 30. CR ( 1) C 7 /143. BD*( 1) C 3 - C 8 0.42 10.60 0.085 30. CR ( 1) C 7 /146. BD*( 1) C 5 - C 6 0.33 10.62 0.075 30. CR ( 1) C 7 /150. BD*( 1) C 6 - H 11 0.33 10.52 0.074 30. CR ( 1) C 7 /154. BD*( 1) C 8 - H 9 0.34 10.52 0.076 31. CR ( 1) C 8 / 55. RY*( 2) C 3 0.88 11.30 0.126 31. CR ( 1) C 8 / 95. RY*( 2) C 7 0.91 10.76 0.125 31. CR ( 1) C 8 /139. BD*( 1) C 2 - C 3 0.44 10.62 0.087 31. CR ( 1) C 8 /141. BD*( 1) C 3 - C 4 0.36 10.59 0.078 31. CR ( 1) C 8 /149. BD*( 1) C 6 - C 7 0.39 10.62 0.082 31. CR ( 1) C 8 /153. BD*( 1) C 7 - H 10 0.33 10.52 0.074 32. CR ( 1) C 15 / 34. RY*( 1) C 1 0.45 10.93 0.088 33. LP*( 1) C 2 / 46. RY*( 3) C 2 0.57 0.95 0.071 33. LP*( 1) C 2 / 50. RY*( 7) C 2 0.41 1.82 0.083 33. LP*( 1) C 2 / 62. RY*( 9) C 3 0.36 1.48 0.071 33. LP*( 1) C 2 /137. BD*( 1) C 1 - H 19 0.82 0.47 0.060 33. LP*( 1) C 2 /138. BD*( 1) C 1 - H 20 0.82 0.47 0.060 33. LP*( 1) C 2 /142. BD*( 2) C 3 - C 4 23.57 0.07 0.085 142. BD*( 2) C 3 - C 4 / 58. RY*( 5) C 3 0.28 1.16 0.051 142. BD*( 2) C 3 - C 4 / 66. RY*( 3) C 4 0.36 1.79 0.072 142. BD*( 2) C 3 - C 4 / 67. RY*( 4) C 4 0.84 0.82 0.075 147. BD*( 2) C 5 - C 6 / 76. RY*( 3) C 5 0.83 0.95 0.093 147. BD*( 2) C 5 - C 6 / 87. RY*( 4) C 6 1.11 0.70 0.092 147. BD*( 2) C 5 - C 6 / 96. RY*( 3) C 7 0.25 1.03 0.053 152. BD*( 2) C 7 - C 8 / 97. RY*( 4) C 7 0.34 1.55 0.085 152. BD*( 2) C 7 - C 8 /107. RY*( 4) C 8 0.97 0.84 0.106 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H11) 1. BD ( 1) C 1 - C 2 0.99264 -0.60743 141(v),55(v),139(g),155(v) 120(v),54(v),136(g),137(g) 138(g) 2. BD ( 1) C 1 - C 15 0.99526 -0.58692 139(v),135(g),44(v),137(g) 138(g),45(v),155(g) 3. BD ( 1) C 1 - H 19 0.97851 -0.48164 33(v),156(v),140(v),46(v) 121(v) 4. BD ( 1) C 1 - H 20 0.97851 -0.48164 33(v),157(v),140(v),46(v) 121(v) 5. BD ( 1) C 2 - C 3 0.99019 -0.66833 143(g),141(g),144(v),151(v) 64(v),135(g),136(v),104(v) 140(g),34(v) 6. BD ( 1) C 2 - H 14 0.99191 -0.50041 143(v),54(v),137(v),138(v) 139(g),34(v) 7. BD ( 1) C 3 - C 4 0.98715 -0.65813 139(g),143(g),144(g),135(v) 148(v),154(v),75(v),44(v) 145(g),74(v),105(v) 8. BD ( 2) C 3 - C 4 0.77083 -0.21876 33(v),152(v),147(v),142(g) 50(v),106(v),77(v),107(v) 9. BD ( 1) C 3 - C 8 0.98684 -0.65885 139(g),141(g),151(g),153(v) 145(v),95(v),140(v),154(g) 44(v),94(v),64(v) 10. BD ( 1) C 4 - C 5 0.99081 -0.68556 139(v),141(g),146(g),55(v) 150(v),85(v),145(g),148(g) 84(v) 11. BD ( 1) C 4 - H 13 0.99127 -0.50718 143(v),146(v),74(v),144(g) 55(v),141(g),54(v) 12. BD ( 1) C 5 - C 6 0.99034 -0.67363 144(g),145(v),149(g),153(v) 65(v),95(v),150(g),148(g) 94(v),64(v) 13. BD ( 2) C 5 - C 6 0.79787 -0.22708 142(v),152(v),67(v),96(v) 147(g),77(g) 14. BD ( 1) C 5 - H 12 0.99116 -0.51106 141(v),149(v),64(v),84(v) 144(g),146(g) 15. BD ( 1) C 6 - C 7 0.99045 -0.67475 151(g),154(v),146(g),148(v) 75(v),105(v),150(g),153(g) 104(v),74(v) 16. BD ( 1) C 6 - H 11 0.99185 -0.50982 151(v),144(v),94(v),74(v) 149(g),146(g) 17. BD ( 1) C 7 - C 8 0.99073 -0.68402 143(g),139(v),149(g),54(v) 150(v),85(v),154(g),153(g) 84(v) 18. BD ( 2) C 7 - C 8 0.83309 -0.23338 147(v),142(v),87(v),58(v) 96(g),152(g) 19. BD ( 1) C 7 - H 10 0.99122 -0.51110 143(v),146(v),84(v),104(v) 151(g),149(g) 20. BD ( 1) C 8 - H 9 0.99114 -0.50839 149(v),141(v),94(v),151(g) 55(v),143(g),54(v) 21. BD ( 1) C 15 - H 16 0.99561 -0.49045 135(v),36(v) 22. BD ( 1) C 15 - H 17 0.99564 -0.48944 137(v),35(v) 23. BD ( 1) C 15 - H 18 0.99564 -0.48944 138(v),35(v) 24. CR ( 1) C 1 0.99966 -10.05392 122(v),45(v),139(v) 25. CR ( 1) C 2 0.99959 -10.04425 55(v),143(v),36(v),141(v) 57(v),54(v) 26. CR ( 1) C 3 0.99952 -10.03878 65(v),105(v),45(v),47(v) 135(v),144(v),151(v),154(v) 145(v) 27. CR ( 1) C 4 0.99954 -10.03538 54(v),75(v),139(v),146(v) 143(v),148(v) 28. CR ( 1) C 5 0.99955 -10.03805 85(v),65(v),141(v),145(v) 149(v),150(v),68(v) 29. CR ( 1) C 6 0.99955 -10.03776 75(v),95(v),151(v),144(v) 148(v),153(v) 30. CR ( 1) C 7 0.99955 -10.03881 85(v),105(v),143(v),154(v) 146(v),150(v),108(v) 31. CR ( 1) C 8 0.99954 -10.03477 95(v),55(v),139(v),149(v) 141(v),153(v) 32. CR ( 1) C 15 0.99974 -10.04853 34(v) 33. LP*( 1) C 2 0.16997 -0.02560 142(v),137(v),138(v),46(g) 50(g),62(v) 34. RY*( 1) C 1 0.00122 0.87787 35. RY*( 2) C 1 0.00076 1.10266 36. RY*( 3) C 1 0.00059 0.88560 37. RY*( 4) C 1 0.00015 1.44641 38. RY*( 5) C 1 0.00006 1.88646 39. RY*( 6) C 1 0.00003 1.98413 40. RY*( 7) C 1 0.00002 2.36305 41. RY*( 8) C 1 0.00000 3.86053 42. RY*( 9) C 1 0.00000 1.81400 43. RY*( 10) C 1 0.00000 2.11220 44. RY*( 1) C 2 0.00200 1.18721 45. RY*( 2) C 2 0.00111 0.91350 46. RY*( 3) C 2 0.00070 0.92400 47. RY*( 4) C 2 0.00019 1.07641 48. RY*( 5) C 2 0.00004 2.42584 49. RY*( 6) C 2 0.00001 2.26029 50. RY*( 7) C 2 0.00001 1.79456 51. RY*( 8) C 2 0.00001 1.75032 52. RY*( 9) C 2 0.00001 4.00292 53. RY*( 10) C 2 0.00001 2.24409 54. RY*( 1) C 3 0.00277 1.24936 55. RY*( 2) C 3 0.00265 1.26708 56. RY*( 3) C 3 0.00026 1.89920 57. RY*( 4) C 3 0.00018 1.24467 58. RY*( 5) C 3 0.00016 1.20611 59. RY*( 6) C 3 0.00007 2.53077 60. RY*( 7) C 3 0.00005 2.76989 61. RY*( 8) C 3 0.00002 3.41562 62. RY*( 9) C 3 0.00001 1.45163 63. RY*( 10) C 3 0.00001 2.41450 64. RY*( 1) C 4 0.00242 1.29525 65. RY*( 2) C 4 0.00124 0.78738 66. RY*( 3) C 4 0.00043 1.83950 67. RY*( 4) C 4 0.00015 0.86755 68. RY*( 5) C 4 0.00014 1.12353 69. RY*( 6) C 4 0.00004 2.39294 70. RY*( 7) C 4 0.00001 4.12338 71. RY*( 8) C 4 0.00000 1.70708 72. RY*( 9) C 4 0.00001 2.23590 73. RY*( 10) C 4 0.00001 2.33284 74. RY*( 1) C 5 0.00240 1.27947 75. RY*( 2) C 5 0.00144 0.71815 76. RY*( 3) C 5 0.00020 0.99984 77. RY*( 4) C 5 0.00017 1.67702 78. RY*( 5) C 5 0.00013 1.17473 79. RY*( 6) C 5 0.00005 2.37514 80. RY*( 7) C 5 0.00001 4.07142 81. RY*( 8) C 5 0.00001 2.28883 82. RY*( 9) C 5 0.00001 2.20446 83. RY*( 10) C 5 0.00000 1.70621 84. RY*( 1) C 6 0.00234 1.28318 85. RY*( 2) C 6 0.00132 0.71353 86. RY*( 3) C 6 0.00035 1.95528 87. RY*( 4) C 6 0.00012 0.74663 88. RY*( 5) C 6 0.00011 1.13823 89. RY*( 6) C 6 0.00005 2.37000 90. RY*( 7) C 6 0.00001 4.10902 91. RY*( 8) C 6 0.00000 1.70331 92. RY*( 9) C 6 0.00001 2.18816 93. RY*( 10) C 6 0.00001 2.30788 94. RY*( 1) C 7 0.00244 1.27627 95. RY*( 2) C 7 0.00145 0.72229 96. RY*( 3) C 7 0.00019 1.08331 97. RY*( 4) C 7 0.00018 1.60085 98. RY*( 5) C 7 0.00014 1.16905 99. RY*( 6) C 7 0.00005 2.36838 100. RY*( 7) C 7 0.00003 3.35644 101. RY*( 8) C 7 0.00000 1.69853 102. RY*( 9) C 7 0.00001 2.17987 103. RY*( 10) C 7 0.00000 3.04122 104. RY*( 1) C 8 0.00221 1.29116 105. RY*( 2) C 8 0.00122 0.84069 106. RY*( 3) C 8 0.00035 1.81716 107. RY*( 4) C 8 0.00015 0.89132 108. RY*( 5) C 8 0.00014 1.12945 109. RY*( 6) C 8 0.00004 2.41905 110. RY*( 7) C 8 0.00001 4.03497 111. RY*( 8) C 8 0.00002 2.26602 112. RY*( 9) C 8 0.00000 1.71447 113. RY*( 10) C 8 0.00001 2.39001 114. RY*( 1) H 9 0.00050 0.63338 115. RY*( 1) H 10 0.00044 0.56988 116. RY*( 1) H 11 0.00042 0.56921 117. RY*( 1) H 12 0.00044 0.56990 118. RY*( 1) H 13 0.00056 0.58308 119. RY*( 1) H 14 0.00067 0.62330 120. RY*( 1) C 15 0.00109 0.90855 121. RY*( 2) C 15 0.00066 0.98219 122. RY*( 3) C 15 0.00015 0.63456 123. RY*( 4) C 15 0.00005 1.53025 124. RY*( 5) C 15 0.00000 3.94493 125. RY*( 6) C 15 0.00000 1.75873 126. RY*( 7) C 15 0.00000 1.66660 127. RY*( 8) C 15 0.00000 1.97846 128. RY*( 9) C 15 0.00001 2.17049 129. RY*( 10) C 15 0.00000 2.07455 130. RY*( 1) H 16 0.00038 0.64304 131. RY*( 1) H 17 0.00050 0.65489 132. RY*( 1) H 18 0.00050 0.65489 133. RY*( 1) H 19 0.00055 0.67439 134. RY*( 1) H 20 0.00055 0.67439 135. BD*( 1) C 1 - C 2 0.00648 0.45231 136. BD*( 1) C 1 - C 15 0.00272 0.39418 137. BD*( 1) C 1 - H 19 0.00530 0.44803 138. BD*( 1) C 1 - H 20 0.00530 0.44803 139. BD*( 1) C 2 - C 3 0.00888 0.58369 140. BD*( 1) C 2 - H 14 0.00582 0.48031 141. BD*( 1) C 3 - C 4 0.01143 0.55604 142. BD*( 2) C 3 - C 4 0.19489 0.04464 147(v),152(v),33(v),67(g) 66(g),58(g) 143. BD*( 1) C 3 - C 8 0.01288 0.55718 144. BD*( 1) C 4 - C 5 0.00682 0.60918 145. BD*( 1) C 4 - H 13 0.00634 0.47864 146. BD*( 1) C 5 - C 6 0.00791 0.58353 147. BD*( 2) C 5 - C 6 0.14419 0.05027 152(v),142(v),87(g),76(g) 148. BD*( 1) C 5 - H 12 0.00616 0.48081 149. BD*( 1) C 6 - C 7 0.00788 0.58554 150. BD*( 1) C 6 - H 11 0.00591 0.48497 151. BD*( 1) C 7 - C 8 0.00690 0.60739 152. BD*( 2) C 7 - C 8 0.11506 0.05411 147(v),142(v),107(g),97(g) 153. BD*( 1) C 7 - H 10 0.00616 0.48042 154. BD*( 1) C 8 - H 9 0.00617 0.48315 155. BD*( 1) C 15 - H 16 0.00236 0.45963 156. BD*( 1) C 15 - H 17 0.00358 0.45490 157. BD*( 1) C 15 - H 18 0.00358 0.45490 ------------------------------- Total Lewis 31.20488 ( 97.5153%) Valence non-Lewis 0.75270 ( 2.3522%) Rydberg non-Lewis 0.04241 ( 0.1325%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-31G(d)\C9H11(2)\BESSELMAN\08-Sep-2024 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \C9H11 1-propylbenzyl radical Cs\\0,2\C\C,1,1.500337606\C,2,1.41577398 4,1,125.224004\C,3,1.425748354,2,120.3089879,1,180.,0\C,4,1.385792785, 3,121.3979381,2,180.,0\C,5,1.402351678,4,120.403606,3,0.,0\C,6,1.40092 0922,5,119.3932734,4,0.,0\C,3,1.425422994,4,117.0611489,5,0.,0\H,8,1.0 85974306,3,119.3787586,4,180.,0\H,7,1.087277336,8,119.5345488,3,180.,0 \H,6,1.086334605,5,120.3056589,4,180.,0\H,5,1.087160394,6,119.894843,7 ,180.,0\H,4,1.087714054,5,119.9982415,6,180.,0\H,2,1.088957226,3,117.3 410137,4,0.,0\C,1,1.533145218,2,113.1351377,3,180.,0\H,15,1.095210229, 1,111.2116161,2,180.,0\H,15,1.096391896,1,111.03229,2,-59.90085526,0\H ,15,1.096391896,1,111.03229,2,59.90085526,0\H,1,1.10255117,2,110.01918 7,3,-57.51390819,0\H,1,1.10255117,2,110.019187,3,57.51390819,0\\Versio n=ES64L-G16RevC.01\State=2-A"\HF=-349.5466272\S2=0.779757\S2-1=0.\S2A= 0.750606\RMSD=3.456e-09\Dipole=-0.0746394,0.,-0.1404171\Quadrupole=1.6 708892,-3.7944226,2.1235334,0.,0.1176911,0.\PG=CS [SG(C9H7),X(H4)]\\@ The archive entry for this job was punched. CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 1 minutes 1.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 1.8 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 08:57:23 2024.