Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610657/Gau-30192.inp" -scrdir="/scratch/webmo-5066/610657/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30193. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------ C12H14 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 14 A18 13 D17 0 H 14 B20 15 A19 16 D18 0 H 13 B21 14 A20 15 D19 0 H 11 B22 12 A21 13 D20 0 H 10 B23 1 A22 2 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.53556 B2 1.51457 B3 1.33318 B4 1.08659 B5 1.08882 B6 1.09134 B7 1.09949 B8 1.09949 B9 1.5125 B10 1.34135 B11 1.47093 B12 1.40622 B13 1.39418 B14 1.39487 B15 1.39837 B16 1.39151 B17 1.08621 B18 1.08707 B19 1.08661 B20 1.08696 B21 1.08786 B22 1.09181 B23 1.0902 B24 1.10015 B25 1.10015 A1 113.12988 A2 125.29469 A3 121.66404 A4 121.95578 A5 116.13303 A6 109.07455 A7 109.07455 A8 113.16177 A9 124.41197 A10 127.79802 A11 118.79003 A12 121.37773 A13 120.085 A14 119.34347 A15 120.48732 A16 119.1523 A17 119.96554 A18 120.37935 A19 120.18213 A20 119.63841 A21 114.36699 A22 115.9853 A23 108.98694 A24 108.98694 D1 180. D2 180. D3 0. D4 0. D5 122.44504 D6 -122.44504 D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 0. D14 0. D15 180. D16 180. D17 180. D18 180. D19 180. D20 0. D21 0. D22 57.39644 D23 -57.39644 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 1.535557 3 6 0 1.392822 0.000000 2.130504 4 6 0 1.673755 0.000000 3.433745 5 1 0 2.698028 0.000000 3.796444 6 1 0 0.892117 0.000000 4.191750 7 1 0 2.219742 0.000000 1.418309 8 1 0 -0.557477 0.876918 1.894867 9 1 0 -0.557477 -0.876918 1.894867 10 6 0 -1.390594 0.000000 -0.594911 11 6 0 -1.652283 0.000000 -1.910489 12 6 0 -2.968121 0.000000 -2.567913 13 6 0 -3.023138 0.000000 -3.973060 14 6 0 -4.240917 0.000000 -4.651856 15 6 0 -5.439313 0.000000 -3.938051 16 6 0 -5.404269 0.000000 -2.540121 17 6 0 -4.187835 0.000000 -1.864415 18 1 0 -4.185921 0.000000 -0.778203 19 1 0 -6.332124 0.000000 -1.973722 20 1 0 -6.391138 0.000000 -4.462212 21 1 0 -4.252249 0.000000 -5.738758 22 1 0 -2.092882 0.000000 -4.537022 23 1 0 -0.804813 0.000000 -2.598845 24 1 0 -2.215209 0.000000 0.118208 25 1 0 0.560537 -0.876367 -0.357938 26 1 0 0.560537 0.876367 -0.357938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535557 0.000000 3 C 2.545389 1.514568 0.000000 4 C 3.819956 2.530727 1.333177 0.000000 5 H 4.657504 3.520080 2.116345 1.086593 0.000000 6 H 4.285632 2.802006 2.121188 1.088820 1.848670 7 H 2.634171 2.222837 1.091338 2.088082 2.425754 8 H 2.161084 1.099486 2.151320 2.848777 3.870826 9 H 2.161084 1.099486 2.151320 2.848777 3.870826 10 C 1.512505 2.544139 3.895548 5.061651 6.000069 11 C 2.525867 3.821684 5.059871 6.294709 7.175952 12 C 3.924783 5.064406 6.410379 7.587287 8.521167 13 C 4.992452 6.283648 7.533539 8.770495 9.648676 14 C 6.294851 7.501297 8.816997 10.017999 10.932645 15 C 6.715234 7.716638 9.138131 10.243980 11.226697 16 C 5.971460 6.768846 8.247132 9.262047 10.285877 17 C 4.584104 5.394235 6.863171 7.901186 8.914058 18 H 4.257644 4.782825 6.291498 7.216392 8.265358 19 H 6.632599 7.239532 8.747540 9.660994 10.716270 20 H 7.794740 8.764695 10.200683 11.286658 12.280812 21 H 7.142476 8.425988 9.684634 10.920273 11.799425 22 H 4.996471 6.423112 7.523699 8.815934 9.612465 23 H 2.720610 4.212007 5.215012 6.521921 7.291750 24 H 2.218361 2.629834 4.131250 5.110463 6.137534 25 H 1.100155 2.160450 2.766417 4.047733 4.753502 26 H 1.100155 2.160450 2.766417 4.047733 4.753502 6 7 8 9 10 6 H 0.000000 7 H 3.074827 0.000000 8 H 2.854116 2.951108 0.000000 9 H 2.854116 2.951108 1.753836 0.000000 10 C 5.303102 4.133713 2.768043 2.768043 0.000000 11 C 6.611451 5.106219 4.055652 4.055652 1.341352 12 C 7.784246 6.542469 5.147484 5.147484 2.526129 13 C 9.055018 7.520284 6.425032 6.425032 3.751945 14 C 10.225332 8.864932 7.562824 7.562824 4.958139 15 C 10.304400 9.346214 7.656646 7.656646 5.250591 16 C 9.217514 8.590385 6.627933 6.627933 4.460205 17 C 7.904622 7.199537 5.299121 5.299121 3.071840 18 H 7.105414 6.771793 4.591284 4.591284 2.801330 19 H 9.497510 9.200015 7.005820 7.005820 5.130286 20 H 11.310918 10.427262 8.672545 8.672545 6.321507 21 H 11.183895 9.649367 8.525993 8.525993 5.886275 22 H 9.225058 7.352870 6.670506 6.670506 4.004179 23 H 6.999411 5.028465 4.585150 4.585150 2.087795 24 H 5.123399 4.621586 2.583327 2.583327 1.090197 25 H 4.645173 2.583803 3.065794 2.514972 2.151996 26 H 4.645173 2.583803 2.514972 3.065794 2.151996 11 12 13 14 15 11 C 0.000000 12 C 1.470931 0.000000 13 C 2.476580 1.406224 0.000000 14 C 3.770427 2.441890 1.394184 0.000000 15 C 4.295649 2.825609 2.416428 1.394873 0.000000 16 C 3.804450 2.436307 2.779047 2.410978 1.398369 17 C 2.535971 1.408052 2.408921 2.787947 2.422016 18 H 2.775138 2.164739 3.399879 3.874044 3.399357 19 H 4.680268 3.416076 3.866101 3.397874 2.157707 20 H 5.382196 3.912213 3.403335 2.158568 1.086607 21 H 4.627685 3.421000 2.151372 1.086961 2.156773 22 H 2.663232 2.154863 1.087855 2.151102 3.399612 23 H 1.091806 2.163529 2.609489 4.002707 4.824112 24 H 2.105349 2.789646 4.170279 5.182375 5.181513 25 H 2.841655 4.254813 5.165255 6.500747 7.041550 26 H 2.841655 4.254813 5.165255 6.500747 7.041550 16 17 18 19 20 16 C 0.000000 17 C 1.391506 0.000000 18 H 2.142131 1.086214 0.000000 19 H 1.087070 2.147073 2.456716 0.000000 20 H 2.160635 3.406331 4.293589 2.489190 0.000000 21 H 3.399770 3.874879 4.960999 4.301323 2.490867 22 H 3.866898 3.395829 4.302270 4.953955 4.298906 23 H 4.599831 3.461824 3.840133 5.562548 5.888901 24 H 4.151725 2.796793 2.165007 4.617917 6.198276 25 H 6.411618 5.058115 4.844946 7.133550 8.120275 26 H 6.411618 5.058115 4.844946 7.133550 8.120275 21 22 23 24 25 21 H 0.000000 22 H 2.471241 0.000000 23 H 4.663032 2.327156 0.000000 24 H 6.201096 4.656837 3.061306 0.000000 25 H 7.272149 5.027265 2.766562 2.949492 0.000000 26 H 7.272149 5.027265 2.766562 2.949492 1.752734 26 26 H 0.000000 Stoichiometry C12H14 Framework group CS[SG(C12H10),X(H4)] Deg. of freedom 47 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 -0.471190 2.246992 0.000000 2 6 0 0.682185 3.260728 0.000000 3 6 0 0.209551 4.699663 0.000000 4 6 0 1.002966 5.771042 0.000000 5 1 0 0.599194 6.779830 0.000000 6 1 0 2.088330 5.684360 -0.000000 7 1 0 -0.871299 4.850599 0.000000 8 1 0 1.320099 3.079208 0.876918 9 1 0 1.320099 3.079208 -0.876918 10 6 0 0.000000 0.809755 0.000000 11 6 0 -0.815385 -0.255314 0.000000 12 6 0 -0.440501 -1.677671 0.000000 13 6 0 -1.459603 -2.646638 0.000000 14 6 0 -1.165508 -4.009450 0.000000 15 6 0 0.161791 -4.438343 -0.000000 16 6 0 1.188658 -3.489143 -0.000000 17 6 0 0.893129 -2.129381 -0.000000 18 1 0 1.707732 -1.410853 -0.000000 19 1 0 2.226633 -3.812143 -0.000000 20 1 0 0.396458 -5.499308 -0.000000 21 1 0 -1.974412 -4.735507 0.000000 22 1 0 -2.497333 -2.320225 0.000000 23 1 0 -1.891896 -0.073205 0.000000 24 1 0 1.080023 0.661160 -0.000000 25 1 0 -1.110094 2.431716 -0.876367 26 1 0 -1.110094 2.431716 0.876367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0393188 0.2756874 0.2588928 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 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 **** 6 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 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 586.8807458236 Hartrees. NAtoms= 26 NActive= 26 NUniq= 24 SFac= 1.17D+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= 208 RedAO= T EigKep= 4.55D-04 NBF= 156 52 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 156 52 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (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 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.665414072 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: 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") (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') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (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 1-A'. Alpha occ. eigenvalues -- -10.19559 -10.18977 -10.18841 -10.18771 -10.18769 Alpha occ. eigenvalues -- -10.18752 -10.18703 -10.18624 -10.18585 -10.18566 Alpha occ. eigenvalues -- -10.18511 -10.17530 -0.85254 -0.81133 -0.78171 Alpha occ. eigenvalues -- -0.74617 -0.74043 -0.70227 -0.63451 -0.60606 Alpha occ. eigenvalues -- -0.58871 -0.56113 -0.54287 -0.51042 -0.46446 Alpha occ. eigenvalues -- -0.45814 -0.45556 -0.44654 -0.43092 -0.42000 Alpha occ. eigenvalues -- -0.41534 -0.39239 -0.37229 -0.36212 -0.36206 Alpha occ. eigenvalues -- -0.35110 -0.34057 -0.33271 -0.33020 -0.28798 Alpha occ. eigenvalues -- -0.25042 -0.24699 -0.21301 Alpha virt. eigenvalues -- -0.02906 0.00436 0.01834 0.06204 0.09594 Alpha virt. eigenvalues -- 0.10352 0.11713 0.12197 0.13382 0.14145 Alpha virt. eigenvalues -- 0.15434 0.15766 0.16684 0.17645 0.17821 Alpha virt. eigenvalues -- 0.18985 0.20077 0.21123 0.22775 0.25426 Alpha virt. eigenvalues -- 0.26631 0.28841 0.29305 0.30782 0.32186 Alpha virt. eigenvalues -- 0.34347 0.35602 0.39482 0.43200 0.45455 Alpha virt. eigenvalues -- 0.50742 0.51997 0.54053 0.55020 0.55484 Alpha virt. eigenvalues -- 0.55531 0.56626 0.57477 0.58536 0.59284 Alpha virt. eigenvalues -- 0.59824 0.59888 0.60240 0.61641 0.62175 Alpha virt. eigenvalues -- 0.62611 0.63224 0.64923 0.65213 0.67023 Alpha virt. eigenvalues -- 0.67400 0.68323 0.71364 0.74604 0.74900 Alpha virt. eigenvalues -- 0.75866 0.77412 0.83237 0.83301 0.83581 Alpha virt. eigenvalues -- 0.84228 0.85386 0.85817 0.86670 0.87681 Alpha virt. eigenvalues -- 0.89117 0.89591 0.91313 0.92629 0.93336 Alpha virt. eigenvalues -- 0.93829 0.94614 0.95016 0.96746 0.97741 Alpha virt. eigenvalues -- 1.02285 1.02748 1.05381 1.07614 1.09161 Alpha virt. eigenvalues -- 1.13834 1.16079 1.18049 1.20661 1.22467 Alpha virt. eigenvalues -- 1.24903 1.25894 1.31018 1.31644 1.34086 Alpha virt. eigenvalues -- 1.37260 1.43602 1.44766 1.46555 1.47567 Alpha virt. eigenvalues -- 1.48249 1.49631 1.51665 1.55407 1.56563 Alpha virt. eigenvalues -- 1.64803 1.67974 1.74966 1.77549 1.79662 Alpha virt. eigenvalues -- 1.82167 1.82703 1.83459 1.89766 1.90714 Alpha virt. eigenvalues -- 1.91029 1.92276 1.94776 1.96643 1.99322 Alpha virt. eigenvalues -- 1.99623 2.03137 2.05250 2.05573 2.10697 Alpha virt. eigenvalues -- 2.12095 2.14580 2.15629 2.17265 2.19567 Alpha virt. eigenvalues -- 2.19718 2.22758 2.24326 2.25270 2.28255 Alpha virt. eigenvalues -- 2.30881 2.31587 2.33525 2.38995 2.47472 Alpha virt. eigenvalues -- 2.49079 2.53465 2.53913 2.59326 2.63032 Alpha virt. eigenvalues -- 2.65302 2.66502 2.69647 2.72423 2.75556 Alpha virt. eigenvalues -- 2.76989 2.80872 2.84746 2.92513 2.94837 Alpha virt. eigenvalues -- 3.00769 3.19317 3.42437 4.08264 4.10351 Alpha virt. eigenvalues -- 4.11186 4.12061 4.15687 4.20541 4.23777 Alpha virt. eigenvalues -- 4.33205 4.34414 4.43742 4.55913 4.72408 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19559 -10.18977 -10.18841 -10.18771 -10.18769 1 1 C 1S -0.00002 0.98856 -0.07467 0.00526 -0.05764 2 2S -0.00006 0.05010 -0.00422 0.00037 -0.00322 3 2PX 0.00002 0.00004 -0.00015 -0.00001 -0.00019 4 2PY 0.00002 -0.00005 -0.00005 -0.00001 0.00027 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00030 -0.02071 0.00794 -0.00206 0.00611 7 3PX -0.00019 -0.00152 0.00242 -0.00054 0.00133 8 3PY -0.00038 0.00043 0.00132 -0.00043 -0.00230 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 -0.00894 0.00036 0.00005 0.00030 11 4YY 0.00002 -0.00899 0.00050 0.00000 0.00015 12 4ZZ -0.00001 -0.00875 0.00053 -0.00002 0.00042 13 4XY 0.00000 -0.00004 -0.00012 0.00002 0.00016 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 -0.00001 0.07531 0.97546 -0.16934 0.01765 17 2S -0.00001 0.00340 0.04946 -0.00882 0.00100 18 2PX -0.00000 0.00013 -0.00005 0.00020 0.00001 19 2PY -0.00002 0.00003 -0.00002 -0.00029 0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00018 0.00461 -0.02074 0.00789 -0.00220 22 3PX -0.00010 -0.00210 0.00174 -0.00132 0.00046 23 3PY 0.00011 -0.00147 0.00041 0.00224 0.00016 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00101 -0.00881 0.00132 -0.00008 26 4YY 0.00000 -0.00089 -0.00889 0.00115 -0.00008 27 4ZZ -0.00000 -0.00080 -0.00864 0.00142 -0.00013 28 4XY 0.00000 -0.00013 -0.00003 0.00017 -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 0.00001 0.00439 0.16985 0.97588 -0.05645 32 2S 0.00001 0.00025 0.00817 0.04853 -0.00285 33 2PX 0.00001 0.00003 -0.00006 0.00010 0.00001 34 2PY 0.00001 0.00009 0.00012 -0.00009 0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00022 -0.00137 0.00254 -0.01592 0.00103 37 3PX -0.00014 -0.00059 0.00029 -0.00179 -0.00014 38 3PY -0.00005 -0.00006 -0.00297 0.00124 -0.00082 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00001 -0.00174 -0.00905 0.00051 41 4YY -0.00001 -0.00008 -0.00198 -0.00894 0.00052 42 4ZZ 0.00000 -0.00006 -0.00181 -0.00935 0.00052 43 4XY -0.00000 0.00001 0.00014 0.00017 -0.00002 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 -0.00000 0.00009 0.00555 0.03439 -0.00200 47 2S -0.00001 -0.00012 0.00010 0.00115 -0.00008 48 2PX -0.00001 -0.00004 0.00005 0.00020 -0.00001 49 2PY -0.00001 0.00003 0.00011 0.00031 -0.00004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00017 0.00098 0.00096 0.00457 0.00027 52 3PX -0.00002 0.00004 -0.00071 -0.00035 -0.00025 53 3PY -0.00008 -0.00086 -0.00024 -0.00214 0.00006 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00000 -0.00001 -0.00002 -0.00062 0.00004 56 4YY 0.00000 0.00002 -0.00007 -0.00056 0.00003 57 4ZZ -0.00000 -0.00006 -0.00013 -0.00046 0.00002 58 4XY 0.00000 0.00003 0.00001 -0.00007 0.00001 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 H 1S -0.00000 0.00002 -0.00006 -0.00002 -0.00003 62 2S 0.00001 0.00031 0.00007 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-0.000000 -0.000000 0.000000 -0.000000 -0.000002 -0.000001 9 H -0.000000 -0.000000 0.000000 -0.000000 -0.000002 -0.000001 10 C 0.007229 -0.000303 0.000022 0.000159 -0.015997 0.005350 11 C -0.042774 0.006316 0.000453 0.007051 -0.063154 -0.014187 12 C 0.509205 -0.010786 -0.033814 -0.009953 0.525949 -0.037714 13 C 5.046816 0.505768 -0.034708 -0.047083 -0.062379 0.006631 14 C 0.505768 4.875508 0.549095 -0.024999 -0.043421 0.000251 15 C -0.034708 0.549095 4.860550 0.543131 -0.036368 0.004886 16 C -0.047083 -0.024999 0.543131 4.871598 0.520197 -0.049040 17 C -0.062379 -0.043421 -0.036368 0.520197 5.026241 0.349936 18 H 0.006631 0.000251 0.004886 -0.049040 0.349936 0.609087 19 H 0.000883 0.004592 -0.043112 0.357133 -0.039305 -0.005608 20 H 0.004675 -0.043048 0.358665 -0.043071 0.004729 -0.000180 21 H -0.038919 0.357007 -0.043176 0.004629 0.000822 0.000017 22 H 0.353185 -0.046844 0.004822 0.000340 0.006315 -0.000177 23 H -0.010449 0.000335 -0.000009 -0.000153 0.006567 -0.000025 24 H 0.000061 0.000009 -0.000006 0.000130 0.004046 0.005122 25 H 0.000004 -0.000000 -0.000000 0.000000 0.000011 0.000002 26 H 0.000004 -0.000000 -0.000000 0.000000 0.000011 0.000002 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 -0.000013 -0.008724 -0.063580 2 C 0.000000 -0.000000 0.000000 0.000000 0.000133 -0.002633 3 C 0.000000 0.000000 -0.000000 0.000000 0.000003 0.000292 4 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000008 5 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000002 0.000024 8 H -0.000000 0.000000 0.000000 -0.000000 0.000009 0.002432 9 H -0.000000 0.000000 0.000000 -0.000000 0.000009 0.002432 10 C 0.000003 -0.000000 0.000002 0.000242 -0.065665 0.363145 11 C -0.000182 0.000006 -0.000166 -0.010373 0.355383 -0.041313 12 C 0.003170 0.000678 0.003321 -0.044957 -0.043325 -0.013791 13 C 0.000883 0.004675 -0.038919 0.353185 -0.010449 0.000061 14 C 0.004592 -0.043048 0.357007 -0.046844 0.000335 0.000009 15 C -0.043112 0.358665 -0.043176 0.004822 -0.000009 -0.000006 16 C 0.357133 -0.043071 0.004629 0.000340 -0.000153 0.000130 17 C -0.039305 0.004729 0.000822 0.006315 0.006567 0.004046 18 H -0.005608 -0.000180 0.000017 -0.000177 -0.000025 0.005122 19 H 0.599470 -0.005451 -0.000191 0.000018 0.000003 0.000005 20 H -0.005451 0.600514 -0.005503 -0.000181 -0.000000 -0.000000 21 H -0.000191 -0.005503 0.599079 -0.005689 -0.000009 0.000000 22 H 0.000018 -0.000181 -0.005689 0.609402 0.007988 0.000007 23 H 0.000003 -0.000000 -0.000009 0.007988 0.630235 0.006729 24 H 0.000005 -0.000000 0.000000 0.000007 0.006729 0.603163 25 H 0.000000 0.000000 0.000000 0.000001 0.002188 0.003717 26 H 0.000000 0.000000 0.000000 0.000001 0.002188 0.003717 25 26 1 C 0.370498 0.370498 2 C -0.039969 -0.039969 3 C -0.001642 -0.001642 4 C 0.000200 0.000200 5 H -0.000001 -0.000001 6 H 0.000007 0.000007 7 H 0.002433 0.002433 8 H 0.005759 -0.005846 9 H -0.005846 0.005759 10 C -0.036512 -0.036512 11 C -0.006486 -0.006486 12 C -0.000032 -0.000032 13 C 0.000004 0.000004 14 C -0.000000 -0.000000 15 C -0.000000 -0.000000 16 C 0.000000 0.000000 17 C 0.000011 0.000011 18 H 0.000002 0.000002 19 H 0.000000 0.000000 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000001 0.000001 23 H 0.002188 0.002188 24 H 0.003717 0.003717 25 H 0.589176 -0.038228 26 H -0.038228 0.589176 Mulliken charges: 1 1 C -0.308807 2 C -0.306279 3 C -0.055341 4 C -0.341944 5 H 0.138730 6 H 0.133108 7 H 0.125467 8 H 0.154448 9 H 0.154448 10 C -0.116801 11 C -0.173496 12 C 0.179408 13 C -0.197982 14 C -0.129478 15 C -0.130432 16 C -0.130067 17 C -0.184436 18 H 0.125699 19 H 0.128573 20 H 0.128169 21 H 0.128776 22 H 0.125914 23 H 0.116587 24 H 0.126298 25 H 0.154720 26 H 0.154720 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000634 2 C 0.002616 3 C 0.070126 4 C -0.070107 10 C 0.009497 11 C -0.056908 12 C 0.179408 13 C -0.072069 14 C -0.000702 15 C -0.002263 16 C -0.001494 17 C -0.058738 Electronic spatial extent (au): = 4083.5281 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0172 Y= 0.0430 Z= -0.0000 Tot= 0.0463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9201 YY= -68.1648 ZZ= -77.1074 XY= -0.4756 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4773 YY= 2.2326 ZZ= -6.7100 XY= -0.4756 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2105 YYY= -29.8287 ZZZ= -0.0000 XYY= -3.1519 XXY= -4.2912 XXZ= -0.0000 XZZ= -0.0070 YZZ= 4.1465 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.4517 YYYY= -4814.1786 ZZZZ= -93.3083 XXXY= -188.2265 XXXZ= 0.0000 YYYX= -211.3984 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -863.6916 XXZZ= -100.3878 YYZZ= -948.2584 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -74.4121 N-N= 5.868807458236D+02 E-N=-2.250701744908D+03 KE= 4.610142639527D+02 Symmetry A' KE= 4.464180541340D+02 Symmetry A" KE= 1.459620981870D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.195595 15.880941 2 O -10.189765 15.884301 3 O -10.188408 15.884270 4 O -10.187709 15.881741 5 O -10.187687 15.879183 6 O -10.187515 15.875943 7 O -10.187031 15.875880 8 O -10.186236 15.884148 9 O -10.185853 15.882956 10 O -10.185660 15.883657 11 O -10.185113 15.882597 12 O -10.175295 15.879538 13 O -0.852537 1.483571 14 O -0.811329 1.410972 15 O -0.781709 1.524185 16 O -0.746167 1.553449 17 O -0.740434 1.593463 18 O -0.702267 1.590377 19 O -0.634510 1.496352 20 O -0.606056 1.379356 21 O -0.588713 1.487886 22 O -0.561125 1.177805 23 O -0.542873 1.311682 24 O -0.510421 1.022546 25 O -0.464461 1.272819 26 O -0.458137 1.210932 27 O -0.455558 0.887071 28 O -0.446540 1.252111 29 O -0.430921 1.219205 30 O -0.419996 1.386576 31 O -0.415340 1.221525 32 O -0.392394 1.284741 33 O -0.372287 0.961512 34 O -0.362121 1.401887 35 O -0.362058 0.985052 36 O -0.351104 1.262895 37 O -0.340574 1.263908 38 O -0.332714 1.414030 39 O -0.330195 1.411600 40 O -0.287975 1.056651 41 O -0.250416 1.094680 42 O -0.246986 1.119039 43 O -0.213010 1.194099 44 V -0.029061 1.287091 45 V 0.004359 1.353869 46 V 0.018340 1.238275 47 V 0.062040 1.421397 48 V 0.095938 0.959715 49 V 0.103517 0.914980 50 V 0.117128 0.963717 51 V 0.121973 0.977079 52 V 0.133821 0.977340 53 V 0.141445 1.075591 54 V 0.154343 1.004848 55 V 0.157658 1.014525 56 V 0.166838 1.135309 57 V 0.176446 1.121999 58 V 0.178207 1.596727 59 V 0.189854 1.238891 60 V 0.200766 1.244485 61 V 0.211226 1.577289 62 V 0.227754 1.220991 63 V 0.254257 1.641151 64 V 0.266314 1.363450 65 V 0.288407 1.491497 66 V 0.293047 1.647224 67 V 0.307821 1.497231 68 V 0.321858 1.563719 69 V 0.343466 1.689915 70 V 0.356020 1.507228 71 V 0.394823 1.977832 72 V 0.432004 1.789270 73 V 0.454553 1.550841 74 V 0.507419 2.125030 75 V 0.519966 1.991010 76 V 0.540532 2.116661 77 V 0.550200 1.909478 78 V 0.554841 2.395380 79 V 0.555311 2.010813 80 V 0.566264 2.078554 81 V 0.574767 2.023650 82 V 0.585357 2.017818 83 V 0.592841 2.059661 84 V 0.598238 2.119874 85 V 0.598884 1.972950 86 V 0.602404 2.325404 87 V 0.616414 1.911326 88 V 0.621747 1.962946 89 V 0.626107 2.024178 90 V 0.632244 2.155255 91 V 0.649229 2.171176 92 V 0.652131 2.160591 93 V 0.670226 2.458755 94 V 0.673996 2.207734 95 V 0.683228 2.151715 96 V 0.713643 2.162829 97 V 0.746038 2.172570 98 V 0.749005 2.358463 99 V 0.758663 2.516450 100 V 0.774121 2.221264 101 V 0.832365 2.846050 102 V 0.833007 2.444442 103 V 0.835808 2.714777 104 V 0.842284 2.715460 105 V 0.853856 2.659216 106 V 0.858172 2.704230 107 V 0.866699 2.549234 108 V 0.876810 2.718769 109 V 0.891172 2.648935 110 V 0.895906 2.188743 111 V 0.913131 2.554729 112 V 0.926288 2.619812 113 V 0.933358 2.533056 114 V 0.938290 2.613808 115 V 0.946142 2.653921 116 V 0.950161 2.625224 117 V 0.967457 2.611308 118 V 0.977406 2.436809 119 V 1.022848 2.482667 120 V 1.027475 2.300412 121 V 1.053806 2.265081 122 V 1.076145 2.256249 123 V 1.091606 2.245167 124 V 1.138338 2.395994 125 V 1.160792 2.337656 126 V 1.180493 2.384173 127 V 1.206610 2.443165 128 V 1.224665 2.405301 129 V 1.249033 2.376916 130 V 1.258944 2.393765 131 V 1.310181 2.407471 132 V 1.316436 2.455260 133 V 1.340865 2.472896 134 V 1.372595 2.601605 135 V 1.436023 2.587211 136 V 1.447664 2.586225 137 V 1.465547 2.556103 138 V 1.475668 2.648148 139 V 1.482486 2.653435 140 V 1.496314 2.672563 141 V 1.516647 2.690575 142 V 1.554071 2.736166 143 V 1.565626 2.741425 144 V 1.648029 2.830067 145 V 1.679737 2.794348 146 V 1.749662 2.970975 147 V 1.775494 3.105450 148 V 1.796622 3.084783 149 V 1.821666 3.238148 150 V 1.827026 3.225483 151 V 1.834592 2.949280 152 V 1.897663 3.176450 153 V 1.907143 3.255224 154 V 1.910286 3.054386 155 V 1.922763 3.298728 156 V 1.947764 3.286983 157 V 1.966428 3.346596 158 V 1.993219 3.451484 159 V 1.996234 3.354326 160 V 2.031365 3.493941 161 V 2.052497 3.258097 162 V 2.055733 3.613021 163 V 2.106967 3.343814 164 V 2.120951 3.522251 165 V 2.145803 3.333749 166 V 2.156287 3.565522 167 V 2.172650 3.555538 168 V 2.195668 3.586845 169 V 2.197178 3.460412 170 V 2.227580 3.683619 171 V 2.243262 3.662999 172 V 2.252701 3.478698 173 V 2.282550 3.551641 174 V 2.308808 3.586693 175 V 2.315874 3.565467 176 V 2.335249 3.739875 177 V 2.389949 3.668183 178 V 2.474723 3.918706 179 V 2.490786 3.781917 180 V 2.534647 4.082812 181 V 2.539132 3.820466 182 V 2.593259 4.022111 183 V 2.630324 4.274885 184 V 2.653016 4.393901 185 V 2.665024 3.939840 186 V 2.696472 4.365169 187 V 2.724228 4.231723 188 V 2.755556 4.542555 189 V 2.769893 4.572390 190 V 2.808719 4.634840 191 V 2.847461 4.515032 192 V 2.925129 4.652313 193 V 2.948367 4.776031 194 V 3.007693 4.749044 195 V 3.193166 5.103343 196 V 3.424375 5.255356 197 V 4.082640 10.192756 198 V 4.103508 10.200850 199 V 4.111863 10.130583 200 V 4.120613 10.190407 201 V 4.156872 10.214786 202 V 4.205415 10.166290 203 V 4.237770 10.112284 204 V 4.332051 10.135333 205 V 4.344139 10.151247 206 V 4.437418 10.158173 207 V 4.559131 10.405180 208 V 4.724079 10.400980 Total kinetic energy from orbitals= 4.610142639527D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C12H14 Storage needed: 132054 in NPA, 174371 in NBO ( 104853960 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99931 -10.05354 2 C 1 S Val( 2S) 1.03584 -0.23254 3 C 1 S Ryd( 3S) 0.00085 1.40320 4 C 1 S Ryd( 4S) 0.00002 4.29981 5 C 1 px Val( 2p) 1.14543 -0.07735 6 C 1 px Ryd( 3p) 0.00242 0.66038 7 C 1 py Val( 2p) 1.04613 -0.06814 8 C 1 py Ryd( 3p) 0.00257 0.73906 9 C 1 pz Val( 2p) 1.24575 -0.08341 10 C 1 pz Ryd( 3p) 0.00164 0.77666 11 C 1 dxy Ryd( 3d) 0.00062 2.24692 12 C 1 dxz Ryd( 3d) 0.00129 2.17799 13 C 1 dyz Ryd( 3d) 0.00047 1.88167 14 C 1 dx2y2 Ryd( 3d) 0.00066 2.13856 15 C 1 dz2 Ryd( 3d) 0.00055 2.15611 16 C 2 S Cor( 1S) 1.99930 -10.05220 17 C 2 S Val( 2S) 1.03735 -0.23239 18 C 2 S Ryd( 3S) 0.00077 1.39072 19 C 2 S Ryd( 4S) 0.00002 4.29639 20 C 2 px Val( 2p) 1.14382 -0.07595 21 C 2 px Ryd( 3p) 0.00241 0.65356 22 C 2 py Val( 2p) 1.04898 -0.06866 23 C 2 py Ryd( 3p) 0.00264 0.73121 24 C 2 pz Val( 2p) 1.24700 -0.08230 25 C 2 pz Ryd( 3p) 0.00168 0.77746 26 C 2 dxy Ryd( 3d) 0.00063 2.24220 27 C 2 dxz Ryd( 3d) 0.00128 2.18044 28 C 2 dyz Ryd( 3d) 0.00044 1.88004 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.12306 30 C 2 dz2 Ryd( 3d) 0.00055 2.15196 31 C 3 S Cor( 1S) 1.99912 -10.04484 32 C 3 S Val( 2S) 0.97734 -0.18106 33 C 3 S Ryd( 3S) 0.00156 1.01187 34 C 3 S Ryd( 4S) 0.00004 4.15054 35 C 3 px Val( 2p) 1.18537 -0.04517 36 C 3 px Ryd( 3p) 0.00378 0.96939 37 C 3 py Val( 2p) 1.05131 -0.03030 38 C 3 py Ryd( 3p) 0.00418 0.77362 39 C 3 pz Val( 2p) 0.98650 -0.09555 40 C 3 pz Ryd( 3p) 0.00234 0.63205 41 C 3 dxy Ryd( 3d) 0.00057 2.38534 42 C 3 dxz Ryd( 3d) 0.00026 1.82040 43 C 3 dyz Ryd( 3d) 0.00065 1.97626 44 C 3 dx2y2 Ryd( 3d) 0.00096 2.37290 45 C 3 dz2 Ryd( 3d) 0.00044 2.21977 46 C 4 S Cor( 1S) 1.99910 -10.03589 47 C 4 S Val( 2S) 1.05232 -0.20410 48 C 4 S Ryd( 3S) 0.00082 1.17156 49 C 4 S Ryd( 4S) 0.00001 3.89895 50 C 4 px Val( 2p) 1.18057 -0.03579 51 C 4 px Ryd( 3p) 0.00326 0.80123 52 C 4 py Val( 2p) 1.16370 -0.03369 53 C 4 py Ryd( 3p) 0.00293 0.69864 54 C 4 pz Val( 2p) 1.02206 -0.10243 55 C 4 pz Ryd( 3p) 0.00106 0.58846 56 C 4 dxy Ryd( 3d) 0.00059 2.30888 57 C 4 dxz Ryd( 3d) 0.00025 1.78685 58 C 4 dyz Ryd( 3d) 0.00041 1.84819 59 C 4 dx2y2 Ryd( 3d) 0.00097 2.29400 60 C 4 dz2 Ryd( 3d) 0.00056 2.14820 61 H 5 S Val( 1S) 0.78120 0.09223 62 H 5 S Ryd( 2S) 0.00070 0.60903 63 H 6 S Val( 1S) 0.79032 0.08556 64 H 6 S Ryd( 2S) 0.00092 0.61557 65 H 7 S Val( 1S) 0.77980 0.09025 66 H 7 S Ryd( 2S) 0.00119 0.62175 67 H 8 S Val( 1S) 0.75535 0.08798 68 H 8 S Ryd( 2S) 0.00155 0.66226 69 H 9 S Val( 1S) 0.75535 0.08798 70 H 9 S Ryd( 2S) 0.00155 0.66226 71 C 10 S Cor( 1S) 1.99908 -10.04229 72 C 10 S Val( 2S) 0.96033 -0.16655 73 C 10 S Ryd( 3S) 0.00124 1.09605 74 C 10 S Ryd( 4S) 0.00004 4.12705 75 C 10 px Val( 2p) 1.17841 -0.04215 76 C 10 px Ryd( 3p) 0.00350 0.99021 77 C 10 py Val( 2p) 1.04521 -0.02616 78 C 10 py Ryd( 3p) 0.00298 0.86908 79 C 10 pz Val( 2p) 0.98862 -0.09757 80 C 10 pz Ryd( 3p) 0.00236 0.63622 81 C 10 dxy Ryd( 3d) 0.00059 2.41701 82 C 10 dxz Ryd( 3d) 0.00026 1.82902 83 C 10 dyz Ryd( 3d) 0.00061 1.97116 84 C 10 dx2y2 Ryd( 3d) 0.00091 2.40642 85 C 10 dz2 Ryd( 3d) 0.00044 2.24090 86 C 11 S Cor( 1S) 1.99903 -10.03537 87 C 11 S Val( 2S) 0.94793 -0.15136 88 C 11 S Ryd( 3S) 0.00124 1.20187 89 C 11 S Ryd( 4S) 0.00004 4.02918 90 C 11 px Val( 2p) 1.19091 -0.05186 91 C 11 px Ryd( 3p) 0.00554 1.12477 92 C 11 py Val( 2p) 1.06065 -0.02122 93 C 11 py Ryd( 3p) 0.00326 0.81929 94 C 11 pz Val( 2p) 1.01525 -0.09621 95 C 11 pz Ryd( 3p) 0.00038 0.63329 96 C 11 dxy Ryd( 3d) 0.00054 2.42735 97 C 11 dxz Ryd( 3d) 0.00030 1.81627 98 C 11 dyz Ryd( 3d) 0.00064 1.95588 99 C 11 dx2y2 Ryd( 3d) 0.00093 2.44263 100 C 11 dz2 Ryd( 3d) 0.00044 2.29841 101 C 12 S Cor( 1S) 1.99901 -10.04269 102 C 12 S Val( 2S) 0.88091 -0.12563 103 C 12 S Ryd( 3S) 0.00039 1.10813 104 C 12 S Ryd( 4S) 0.00006 4.14713 105 C 12 px Val( 2p) 1.09755 -0.04149 106 C 12 px Ryd( 3p) 0.00579 1.12731 107 C 12 py Val( 2p) 1.07777 -0.03606 108 C 12 py Ryd( 3p) 0.00543 1.20290 109 C 12 pz Val( 2p) 0.99852 -0.08929 110 C 12 pz Ryd( 3p) 0.00038 0.70207 111 C 12 dxy Ryd( 3d) 0.00071 2.51801 112 C 12 dxz Ryd( 3d) 0.00052 1.93267 113 C 12 dyz Ryd( 3d) 0.00066 1.91091 114 C 12 dx2y2 Ryd( 3d) 0.00070 2.46794 115 C 12 dz2 Ryd( 3d) 0.00034 2.34734 116 C 13 S Cor( 1S) 1.99906 -10.03651 117 C 13 S Val( 2S) 0.95110 -0.15529 118 C 13 S Ryd( 3S) 0.00055 1.23863 119 C 13 S Ryd( 4S) 0.00005 4.01444 120 C 13 px Val( 2p) 1.17623 -0.04548 121 C 13 px Ryd( 3p) 0.00499 1.10348 122 C 13 py Val( 2p) 1.07458 -0.03001 123 C 13 py Ryd( 3p) 0.00357 0.80698 124 C 13 pz Val( 2p) 1.00223 -0.09755 125 C 13 pz Ryd( 3p) 0.00057 0.63021 126 C 13 dxy Ryd( 3d) 0.00072 2.39242 127 C 13 dxz Ryd( 3d) 0.00030 1.82293 128 C 13 dyz Ryd( 3d) 0.00051 1.94000 129 C 13 dx2y2 Ryd( 3d) 0.00078 2.43911 130 C 13 dz2 Ryd( 3d) 0.00043 2.30832 131 C 14 S Cor( 1S) 1.99910 -10.03915 132 C 14 S Val( 2S) 0.95991 -0.16232 133 C 14 S Ryd( 3S) 0.00058 1.28824 134 C 14 S Ryd( 4S) 0.00003 3.93735 135 C 14 px Val( 2p) 1.13874 -0.04049 136 C 14 px Ryd( 3p) 0.00500 0.94578 137 C 14 py Val( 2p) 1.12313 -0.03633 138 C 14 py Ryd( 3p) 0.00482 0.88783 139 C 14 pz Val( 2p) 0.99664 -0.09619 140 C 14 pz Ryd( 3p) 0.00057 0.62666 141 C 14 dxy Ryd( 3d) 0.00088 2.37926 142 C 14 dxz Ryd( 3d) 0.00042 1.86996 143 C 14 dyz Ryd( 3d) 0.00044 1.88625 144 C 14 dx2y2 Ryd( 3d) 0.00062 2.40178 145 C 14 dz2 Ryd( 3d) 0.00043 2.29183 146 C 15 S Cor( 1S) 1.99909 -10.03958 147 C 15 S Val( 2S) 0.96273 -0.16435 148 C 15 S Ryd( 3S) 0.00052 1.26645 149 C 15 S Ryd( 4S) 0.00003 3.95337 150 C 15 px Val( 2p) 1.06844 -0.02976 151 C 15 px Ryd( 3p) 0.00443 0.71449 152 C 15 py Val( 2p) 1.18967 -0.04693 153 C 15 py Ryd( 3p) 0.00504 1.10950 154 C 15 pz Val( 2p) 1.00275 -0.09658 155 C 15 pz Ryd( 3p) 0.00080 0.62717 156 C 15 dxy Ryd( 3d) 0.00067 2.39619 157 C 15 dxz Ryd( 3d) 0.00050 1.94340 158 C 15 dyz Ryd( 3d) 0.00033 1.81115 159 C 15 dx2y2 Ryd( 3d) 0.00084 2.37873 160 C 15 dz2 Ryd( 3d) 0.00043 2.28347 161 C 16 S Cor( 1S) 1.99910 -10.04004 162 C 16 S Val( 2S) 0.96033 -0.16295 163 C 16 S Ryd( 3S) 0.00060 1.27926 164 C 16 S Ryd( 4S) 0.00003 3.94657 165 C 16 px Val( 2p) 1.18501 -0.04744 166 C 16 px Ryd( 3p) 0.00527 1.09885 167 C 16 py Val( 2p) 1.07562 -0.02954 168 C 16 py Ryd( 3p) 0.00456 0.73742 169 C 16 pz Val( 2p) 0.99637 -0.09656 170 C 16 pz Ryd( 3p) 0.00055 0.62687 171 C 16 dxy Ryd( 3d) 0.00070 2.39101 172 C 16 dxz Ryd( 3d) 0.00033 1.81390 173 C 16 dyz Ryd( 3d) 0.00056 1.94161 174 C 16 dx2y2 Ryd( 3d) 0.00080 2.39035 175 C 16 dz2 Ryd( 3d) 0.00043 2.28578 176 C 17 S Cor( 1S) 1.99905 -10.03639 177 C 17 S Val( 2S) 0.94818 -0.15232 178 C 17 S Ryd( 3S) 0.00055 1.23999 179 C 17 S Ryd( 4S) 0.00005 4.01652 180 C 17 px Val( 2p) 1.13004 -0.03249 181 C 17 px Ryd( 3p) 0.00447 0.97202 182 C 17 py Val( 2p) 1.12388 -0.03977 183 C 17 py Ryd( 3p) 0.00377 0.96820 184 C 17 pz Val( 2p) 0.99916 -0.09687 185 C 17 pz Ryd( 3p) 0.00047 0.63483 186 C 17 dxy Ryd( 3d) 0.00091 2.40381 187 C 17 dxz Ryd( 3d) 0.00036 1.87926 188 C 17 dyz Ryd( 3d) 0.00044 1.88631 189 C 17 dx2y2 Ryd( 3d) 0.00060 2.44331 190 C 17 dz2 Ryd( 3d) 0.00043 2.31862 191 H 18 S Val( 1S) 0.76946 0.09511 192 H 18 S Ryd( 2S) 0.00098 0.63416 193 H 19 S Val( 1S) 0.76343 0.09768 194 H 19 S Ryd( 2S) 0.00086 0.56855 195 H 20 S Val( 1S) 0.76386 0.09813 196 H 20 S Ryd( 2S) 0.00083 0.56779 197 H 21 S Val( 1S) 0.76306 0.09790 198 H 21 S Ryd( 2S) 0.00086 0.56834 199 H 22 S Val( 1S) 0.76770 0.09312 200 H 22 S Ryd( 2S) 0.00109 0.58602 201 H 23 S Val( 1S) 0.77712 0.08399 202 H 23 S Ryd( 2S) 0.00142 0.61991 203 H 24 S Val( 1S) 0.78567 0.08514 204 H 24 S Ryd( 2S) 0.00116 0.68843 205 H 25 S Val( 1S) 0.75549 0.08671 206 H 25 S Ryd( 2S) 0.00158 0.66349 207 H 26 S Val( 1S) 0.75549 0.08671 208 H 26 S Ryd( 2S) 0.00158 0.66349 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48357 1.99931 4.47316 0.01110 6.48357 C 2 -0.48753 1.99930 4.47715 0.01108 6.48753 C 3 -0.21443 1.99912 4.20053 0.01478 6.21443 C 4 -0.42862 1.99910 4.41864 0.01087 6.42862 H 5 0.21809 0.00000 0.78120 0.00070 0.78191 H 6 0.20876 0.00000 0.79032 0.00092 0.79124 H 7 0.21901 0.00000 0.77980 0.00119 0.78099 H 8 0.24311 0.00000 0.75535 0.00155 0.75689 H 9 0.24311 0.00000 0.75535 0.00155 0.75689 C 10 -0.18458 1.99908 4.17257 0.01294 6.18458 C 11 -0.22710 1.99903 4.21474 0.01332 6.22710 C 12 -0.06873 1.99901 4.05474 0.01498 6.06873 C 13 -0.21568 1.99906 4.20414 0.01248 6.21568 C 14 -0.23132 1.99910 4.21842 0.01380 6.23132 C 15 -0.23627 1.99909 4.22359 0.01359 6.23627 C 16 -0.23026 1.99910 4.21733 0.01383 6.23026 C 17 -0.21235 1.99905 4.20126 0.01204 6.21235 H 18 0.22956 0.00000 0.76946 0.00098 0.77044 H 19 0.23570 0.00000 0.76343 0.00086 0.76430 H 20 0.23532 0.00000 0.76386 0.00083 0.76468 H 21 0.23608 0.00000 0.76306 0.00086 0.76392 H 22 0.23120 0.00000 0.76770 0.00109 0.76880 H 23 0.22147 0.00000 0.77712 0.00142 0.77853 H 24 0.21318 0.00000 0.78567 0.00116 0.78682 H 25 0.24292 0.00000 0.75549 0.00158 0.75708 H 26 0.24292 0.00000 0.75549 0.00158 0.75708 ======================================================================= * Total * -0.00000 23.98935 61.83957 0.17108 86.00000 Natural Population -------------------------------------------------------- Core 23.98935 ( 99.9556% of 24) Valence 61.83957 ( 99.7412% of 62) Natural Minimal Basis 85.82892 ( 99.8011% of 86) Natural Rydberg Basis 0.17108 ( 0.1989% of 86) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.44)3p( 0.01) C 2 [core]2S( 1.04)2p( 3.44)3p( 0.01) C 3 [core]2S( 0.98)2p( 3.22)3p( 0.01) C 4 [core]2S( 1.05)2p( 3.37)3p( 0.01) H 5 1S( 0.78) H 6 1S( 0.79) H 7 1S( 0.78) H 8 1S( 0.76) H 9 1S( 0.76) C 10 [core]2S( 0.96)2p( 3.21)3p( 0.01) C 11 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 12 [core]2S( 0.88)2p( 3.17)3p( 0.01) C 13 [core]2S( 0.95)2p( 3.25)3p( 0.01) C 14 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 15 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 16 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 17 [core]2S( 0.95)2p( 3.25)3p( 0.01) H 18 1S( 0.77) H 19 1S( 0.76) H 20 1S( 0.76) H 21 1S( 0.76) H 22 1S( 0.77) H 23 1S( 0.78) H 24 1S( 0.79) H 25 1S( 0.76) H 26 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 82.39273 3.60727 12 28 0 3 3 3 0.47 2(2) 1.90 82.39273 3.60727 12 28 0 3 3 3 0.47 3(1) 1.80 82.39273 3.60727 12 28 0 3 3 3 0.47 4(2) 1.80 82.39273 3.60727 12 28 0 3 3 3 0.47 5(1) 1.70 82.39273 3.60727 12 28 0 3 3 3 0.47 6(2) 1.70 82.39273 3.60727 12 28 0 3 3 3 0.47 7(1) 1.60 84.36927 1.63073 12 31 0 0 0 3 0.44 8(2) 1.60 84.32312 1.67688 12 31 0 0 0 3 0.47 9(3) 1.60 83.74677 2.25323 12 30 0 1 1 3 0.44 10(4) 1.60 84.36927 1.63073 12 31 0 0 0 3 0.44 11(5) 1.60 84.32312 1.67688 12 31 0 0 0 3 0.47 12(6) 1.60 83.74677 2.25323 12 30 0 1 1 3 0.44 13(7) 1.60 84.36927 1.63073 12 31 0 0 0 3 0.44 14(8) 1.60 84.32312 1.67688 12 31 0 0 0 3 0.47 15(9) 1.60 83.74677 2.25323 12 30 0 1 1 3 0.44 16(1) 1.50 84.36927 1.63073 12 31 0 0 0 3 0.44 17(2) 1.50 84.32312 1.67688 12 31 0 0 0 3 0.47 18(3) 1.50 83.74677 2.25323 12 30 0 1 1 3 0.44 19(4) 1.50 84.36927 1.63073 12 31 0 0 0 3 0.44 20(5) 1.50 84.32312 1.67688 12 31 0 0 0 3 0.47 21(6) 1.50 83.74677 2.25323 12 30 0 1 1 3 0.44 22(7) 1.50 84.36927 1.63073 12 31 0 0 0 3 0.44 23(8) 1.50 84.32312 1.67688 12 31 0 0 0 3 0.47 24(9) 1.50 83.74677 2.25323 12 30 0 1 1 3 0.44 25(1) 1.60 84.36927 1.63073 12 31 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 23.98939 ( 99.956% of 24) Valence Lewis 60.37988 ( 97.387% of 62) ================== ============================ Total Lewis 84.36927 ( 98.104% of 86) ----------------------------------------------------- Valence non-Lewis 1.50555 ( 1.751% of 86) Rydberg non-Lewis 0.12519 ( 0.146% of 86) ================== ============================ Total non-Lewis 1.63073 ( 1.896% of 86) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98606) BD ( 1) C 1 - C 2 ( 50.08%) 0.7077* C 1 s( 27.17%)p 2.68( 72.80%)d 0.00( 0.04%) 0.0002 0.5211 -0.0095 0.0009 0.6467 0.0009 0.5565 -0.0004 0.0000 0.0000 0.0171 -0.0000 0.0000 0.0028 -0.0094 ( 49.92%) 0.7065* C 2 s( 27.11%)p 2.69( 72.85%)d 0.00( 0.04%) 0.0002 0.5206 -0.0096 0.0009 -0.6463 -0.0014 -0.5575 0.0002 -0.0000 0.0000 0.0172 -0.0000 0.0000 0.0028 -0.0095 2. (1.98149) BD ( 1) C 1 - C 10 ( 50.59%) 0.7113* C 1 s( 27.46%)p 2.64( 72.49%)d 0.00( 0.05%) 0.0002 0.5239 -0.0139 0.0002 0.2721 0.0000 -0.8067 -0.0057 -0.0000 0.0000 -0.0118 0.0000 0.0000 -0.0152 -0.0100 ( 49.41%) 0.7029* C 10 s( 32.91%)p 2.04( 67.05%)d 0.00( 0.04%) -0.0000 0.5737 -0.0030 -0.0003 -0.2588 0.0041 0.7769 0.0024 0.0000 0.0000 -0.0100 0.0000 0.0000 -0.0115 -0.0113 3. (1.97366) BD ( 1) C 1 - H 25 ( 62.23%) 0.7889* C 1 s( 22.71%)p 3.40( 77.23%)d 0.00( 0.06%) 0.0001 -0.4764 -0.0099 0.0005 0.5033 0.0048 -0.1392 0.0015 0.7067 -0.0094 0.0043 -0.0203 0.0051 -0.0071 -0.0116 ( 37.77%) 0.6146* H 25 s(100.00%) -1.0000 -0.0029 4. (1.97366) BD ( 1) C 1 - H 26 ( 62.23%) 0.7889* C 1 s( 22.71%)p 3.40( 77.23%)d 0.00( 0.06%) 0.0001 -0.4764 -0.0099 0.0005 0.5033 0.0048 -0.1392 0.0015 -0.7067 0.0094 0.0043 0.0203 -0.0051 -0.0071 -0.0116 ( 37.77%) 0.6146* H 26 s(100.00%) -1.0000 -0.0029 5. (1.98290) BD ( 1) C 2 - C 3 ( 50.81%) 0.7128* C 2 s( 27.43%)p 2.64( 72.52%)d 0.00( 0.05%) 0.0002 0.5236 -0.0129 0.0004 -0.2739 0.0021 0.8063 0.0066 -0.0000 0.0000 -0.0120 -0.0000 0.0000 -0.0147 -0.0098 ( 49.19%) 0.7014* C 3 s( 32.59%)p 2.07( 67.38%)d 0.00( 0.04%) 0.0000 0.5708 0.0009 0.0009 0.2607 -0.0026 -0.7783 -0.0034 0.0000 0.0000 -0.0097 0.0000 0.0000 -0.0125 -0.0118 6. (1.97465) BD ( 1) C 2 - H 8 ( 62.23%) 0.7888* C 2 s( 22.75%)p 3.39( 77.19%)d 0.00( 0.06%) -0.0001 0.4769 0.0096 -0.0006 0.5031 0.0052 -0.1384 0.0025 0.7067 -0.0098 -0.0042 0.0202 -0.0051 0.0070 0.0117 ( 37.77%) 0.6146* H 8 s(100.00%) 1.0000 0.0026 7. (1.97465) BD ( 1) C 2 - H 9 ( 62.23%) 0.7888* C 2 s( 22.75%)p 3.39( 77.19%)d 0.00( 0.06%) -0.0001 0.4769 0.0096 -0.0006 0.5031 0.0052 -0.1384 0.0025 -0.7067 0.0098 -0.0042 -0.0202 0.0051 0.0070 0.0117 ( 37.77%) 0.6146* H 9 s(100.00%) 1.0000 0.0026 8. (1.99097) BD ( 1) C 3 - C 4 ( 50.85%) 0.7131* C 3 s( 39.17%)p 1.55( 60.79%)d 0.00( 0.03%) 0.0000 0.6255 -0.0231 0.0000 0.4746 0.0083 0.6174 0.0372 0.0000 0.0000 0.0153 0.0000 0.0000 -0.0030 -0.0099 ( 49.15%) 0.7011* C 4 s( 39.67%)p 1.52( 60.29%)d 0.00( 0.04%) 0.0001 0.6295 -0.0200 0.0000 -0.4585 -0.0257 -0.6257 -0.0236 0.0000 0.0000 0.0156 0.0000 0.0000 -0.0060 -0.0118 9. (1.98715) BD ( 2) C 3 - C 4 ( 49.08%) 0.7006* C 3 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 0.9993 -0.0285 0.0000 0.0151 0.0208 0.0000 0.0000 ( 50.92%) 0.7136* C 4 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 0.9992 -0.0306 0.0000 -0.0154 -0.0201 0.0000 0.0000 10. (1.98035) BD ( 1) C 3 - H 7 ( 61.15%) 0.7820* C 3 s( 28.22%)p 2.54( 71.71%)d 0.00( 0.06%) 0.0004 -0.5309 -0.0206 0.0008 0.8398 -0.0103 -0.1080 -0.0060 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0200 0.0135 ( 38.85%) 0.6233* H 7 s(100.00%) -1.0000 -0.0023 11. (1.98566) BD ( 1) C 4 - H 5 ( 60.88%) 0.7802* C 4 s( 30.40%)p 2.29( 69.54%)d 0.00( 0.06%) -0.0003 0.5513 0.0072 -0.0005 -0.3040 0.0152 0.7764 0.0048 0.0000 0.0000 -0.0150 0.0000 0.0000 -0.0137 -0.0134 ( 39.12%) 0.6255* H 5 s(100.00%) 1.0000 0.0011 12. (1.98643) BD ( 1) C 4 - H 6 ( 60.53%) 0.7780* C 4 s( 29.94%)p 2.34( 70.00%)d 0.00( 0.06%) -0.0003 0.5471 0.0101 0.0005 0.8341 0.0039 -0.0621 0.0202 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0200 -0.0137 ( 39.47%) 0.6282* H 6 s(100.00%) 1.0000 0.0020 13. (1.98402) BD ( 1) C 10 - C 11 ( 49.56%) 0.7040* C 10 s( 38.75%)p 1.58( 61.21%)d 0.00( 0.04%) 0.0001 0.6222 -0.0179 0.0012 -0.4782 -0.0108 -0.6188 -0.0200 0.0000 0.0000 0.0159 0.0000 0.0000 -0.0045 -0.0108 ( 50.44%) 0.7102* C 11 s( 38.88%)p 1.57( 61.09%)d 0.00( 0.03%) 0.0000 0.6232 -0.0190 -0.0005 0.4884 0.0052 0.6098 0.0215 0.0000 0.0000 0.0153 0.0000 0.0000 -0.0030 -0.0099 14. (1.91939) BD ( 2) C 10 - C 11 ( 49.28%) 0.7020* C 10 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 0.9995 -0.0180 0.0000 -0.0152 -0.0200 0.0000 0.0000 ( 50.72%) 0.7122* C 11 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 -0.0100 0.0000 0.0170 0.0158 0.0000 0.0000 15. (1.97909) BD ( 1) C 10 - H 24 ( 60.85%) 0.7801* C 10 s( 28.35%)p 2.53( 71.59%)d 0.00( 0.06%) -0.0004 0.5321 0.0179 -0.0008 0.8385 -0.0051 -0.1135 0.0020 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0197 -0.0134 ( 39.15%) 0.6257* H 24 s(100.00%) 1.0000 0.0025 16. (1.97576) BD ( 1) C 11 - C 12 ( 48.96%) 0.6997* C 11 s( 33.81%)p 1.96( 66.15%)d 0.00( 0.04%) 0.0000 0.5815 -0.0030 0.0012 0.2315 -0.0093 -0.7796 -0.0023 0.0000 0.0000 -0.0093 0.0000 0.0000 -0.0136 -0.0117 ( 51.04%) 0.7145* C 12 s( 32.42%)p 2.08( 67.54%)d 0.00( 0.04%) -0.0000 0.5694 0.0011 -0.0009 -0.1856 -0.0040 0.8005 -0.0100 0.0000 0.0000 -0.0078 0.0000 0.0000 -0.0136 -0.0107 17. (1.97737) BD ( 1) C 11 - H 23 ( 61.20%) 0.7823* C 11 s( 27.33%)p 2.66( 72.61%)d 0.00( 0.06%) 0.0004 -0.5224 -0.0192 0.0006 0.8405 -0.0118 -0.1398 -0.0009 0.0000 0.0000 0.0062 0.0000 0.0000 -0.0192 0.0137 ( 38.80%) 0.6229* H 23 s(100.00%) -1.0000 -0.0025 18. (1.97542) BD ( 1) C 12 - C 13 ( 51.05%) 0.7145* C 12 s( 33.57%)p 1.98( 66.40%)d 0.00( 0.04%) -0.0001 0.5794 -0.0010 0.0001 -0.6000 -0.0118 -0.5512 0.0082 0.0000 0.0000 0.0152 0.0000 0.0000 0.0011 -0.0109 ( 48.95%) 0.6996* C 13 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) -0.0000 0.5929 -0.0037 0.0029 0.5746 -0.0069 0.5634 0.0190 0.0000 0.0000 0.0165 0.0000 0.0000 0.0017 -0.0118 19. (1.62998) BD ( 2) C 12 - C 13 ( 49.84%) 0.7060* C 12 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 0.9999 -0.0011 0.0000 -0.0084 -0.0151 0.0000 0.0000 ( 50.16%) 0.7082* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0068 0.0000 0.0184 0.0041 0.0000 0.0000 20. (1.97436) BD ( 1) C 12 - C 17 ( 51.02%) 0.7143* C 12 s( 33.97%)p 1.94( 65.99%)d 0.00( 0.03%) -0.0002 0.5828 -0.0014 0.0008 0.7778 0.0082 -0.2340 0.0132 0.0000 0.0000 -0.0096 0.0000 0.0000 0.0119 -0.0107 ( 48.98%) 0.6998* C 17 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) -0.0000 0.5904 -0.0041 0.0028 -0.7578 0.0000 0.2764 0.0205 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0137 -0.0120 21. (1.98060) BD ( 1) C 13 - C 14 ( 50.15%) 0.7082* C 13 s( 35.69%)p 1.80( 64.27%)d 0.00( 0.04%) -0.0000 0.5973 -0.0113 -0.0004 0.1546 -0.0281 -0.7858 -0.0222 0.0000 0.0000 -0.0087 0.0000 0.0000 -0.0137 -0.0107 ( 49.85%) 0.7060* C 14 s( 35.23%)p 1.84( 64.72%)d 0.00( 0.04%) -0.0000 0.5935 -0.0083 0.0007 -0.1872 -0.0350 0.7816 0.0091 0.0000 0.0000 -0.0047 0.0000 0.0000 -0.0159 -0.0116 22. (1.98226) BD ( 1) C 13 - H 22 ( 61.68%) 0.7853* C 13 s( 29.11%)p 2.43( 70.83%)d 0.00( 0.05%) 0.0004 -0.5394 -0.0120 0.0020 0.8029 -0.0095 -0.2518 0.0112 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0159 0.0124 ( 38.32%) 0.6191* H 22 s(100.00%) -1.0000 -0.0019 23. (1.98075) BD ( 1) C 14 - C 15 ( 50.08%) 0.7077* C 14 s( 35.23%)p 1.84( 64.73%)d 0.00( 0.04%) -0.0000 0.5935 -0.0077 0.0006 0.7575 0.0059 -0.2686 -0.0358 0.0000 0.0000 -0.0080 0.0000 0.0000 0.0143 -0.0111 ( 49.92%) 0.7066* C 15 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) -0.0000 0.5930 -0.0078 0.0006 -0.7722 -0.0261 0.2241 -0.0256 0.0000 0.0000 -0.0112 0.0000 0.0000 0.0121 -0.0113 24. (1.66591) BD ( 2) C 14 - C 15 ( 49.77%) 0.7055* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0128 0.0000 0.0196 0.0044 0.0000 0.0000 ( 50.23%) 0.7087* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0138 0.0000 -0.0133 0.0150 0.0000 0.0000 25. (1.98273) BD ( 1) C 14 - H 21 ( 61.89%) 0.7867* C 14 s( 29.50%)p 2.39( 70.45%)d 0.00( 0.05%) 0.0003 -0.5430 -0.0129 0.0010 0.6239 -0.0119 0.5612 -0.0100 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0023 0.0122 ( 38.11%) 0.6173* H 21 s(100.00%) -1.0000 -0.0014 26. (1.98078) BD ( 1) C 15 - C 16 ( 49.92%) 0.7066* C 15 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0000 0.5918 -0.0076 0.0006 0.6071 0.0343 0.5286 -0.0123 0.0000 0.0000 0.0165 0.0000 0.0000 -0.0007 -0.0113 ( 50.08%) 0.7076* C 16 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0000 0.5929 -0.0076 0.0006 -0.5760 0.0098 -0.5611 -0.0347 0.0000 0.0000 0.0161 0.0000 0.0000 0.0030 -0.0112 27. (1.98326) BD ( 1) C 15 - H 20 ( 61.86%) 0.7865* C 15 s( 29.76%)p 2.36( 70.18%)d 0.00( 0.05%) 0.0003 -0.5454 -0.0123 0.0010 -0.1810 0.0032 0.8178 -0.0141 0.0000 0.0000 0.0083 0.0000 0.0000 0.0177 0.0122 ( 38.14%) 0.6175* H 20 s(100.00%) -1.0000 -0.0013 28. (1.98026) BD ( 1) C 16 - C 17 ( 49.83%) 0.7059* C 16 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0000 0.5947 -0.0083 0.0008 -0.1559 0.0279 0.7875 0.0228 0.0000 0.0000 -0.0089 0.0000 0.0000 -0.0140 -0.0115 ( 50.17%) 0.7083* C 17 s( 35.82%)p 1.79( 64.14%)d 0.00( 0.04%) -0.0001 0.5984 -0.0107 -0.0004 0.1818 0.0339 -0.7792 -0.0089 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0155 -0.0106 29. (1.68606) BD ( 2) C 16 - C 17 ( 49.90%) 0.7064* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 -0.0131 0.0155 0.0000 0.0000 ( 50.10%) 0.7078* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0066 0.0000 -0.0053 -0.0193 0.0000 0.0000 30. (1.98280) BD ( 1) C 16 - H 19 ( 61.88%) 0.7866* C 16 s( 29.42%)p 2.40( 70.52%)d 0.00( 0.05%) -0.0003 0.5423 0.0128 -0.0011 0.8014 -0.0148 -0.2504 0.0042 0.0000 0.0000 -0.0110 0.0000 0.0000 0.0163 -0.0123 ( 38.12%) 0.6174* H 19 s(100.00%) 1.0000 0.0014 31. (1.98147) BD ( 1) C 17 - H 18 ( 61.59%) 0.7848* C 17 s( 29.28%)p 2.41( 70.67%)d 0.00( 0.05%) -0.0003 0.5410 0.0118 -0.0019 0.6257 -0.0047 0.5612 -0.0139 0.0000 0.0000 0.0195 0.0000 0.0000 0.0022 -0.0124 ( 38.41%) 0.6198* H 18 s(100.00%) 1.0000 0.0016 32. (1.99931) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0003 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 33. (1.99930) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0003 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 34. (1.99912) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 35. (1.99911) 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 36. (1.99908) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 37. (1.99903) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0004 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 38. (1.99901) CR ( 1) C 12 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 39. (1.99907) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 40. (1.99910) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 41. (1.99910) CR ( 1) C 15 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 42. (1.99911) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 43. (1.99905) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 44. (0.00307) RY*( 1) C 1 s( 0.90%)p99.99( 95.02%)d 4.52( 4.08%) -0.0000 0.0060 0.0931 0.0182 0.0017 0.6961 -0.0011 0.6824 0.0000 -0.0000 -0.1840 -0.0000 0.0000 0.0795 0.0241 45. (0.00223) RY*( 2) C 1 s( 2.75%)p31.36( 86.18%)d 4.03( 11.07%) -0.0000 -0.0005 0.1614 0.0379 0.0048 0.6108 -0.0028 -0.6991 0.0000 -0.0000 -0.0480 -0.0000 0.0000 0.3205 0.0755 46. (0.00185) RY*( 3) C 1 s( 0.00%)p 1.00( 81.12%)d 0.23( 18.88%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0246 0.9003 0.0000 0.4336 -0.0291 0.0000 -0.0000 47. (0.00042) RY*( 4) C 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0083 0.0666 -0.0000 -0.0708 0.9952 -0.0000 0.0000 48. (0.00030) RY*( 5) C 1 s( 86.35%)p 0.09( 7.81%)d 0.07( 5.84%) -0.0000 0.0015 0.9291 -0.0183 0.0249 -0.2657 -0.0093 0.0823 -0.0000 -0.0000 -0.1437 0.0000 -0.0000 0.1824 0.0671 49. (0.00007) RY*( 6) C 1 s( 19.63%)p 0.33( 6.50%)d 3.76( 73.86%) 50. (0.00003) RY*( 7) C 1 s( 8.28%)p 0.27( 2.21%)d10.81( 89.51%) 51. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 18.52%)d 4.40( 81.48%) 52. (0.00000) RY*( 9) C 1 s( 81.65%)p 0.03( 2.32%)d 0.20( 16.03%) 53. (0.00000) RY*(10) C 1 s( 0.38%)p 0.34( 0.13%)d99.99( 99.48%) 54. (0.00319) RY*( 1) C 2 s( 1.26%)p75.31( 94.67%)d 3.24( 4.07%) -0.0000 0.0077 0.1101 0.0195 -0.0014 -0.6786 0.0027 -0.6973 -0.0000 0.0000 -0.1835 -0.0000 0.0000 0.0807 0.0226 55. (0.00218) RY*( 2) C 2 s( 3.92%)p21.52( 84.39%)d 2.98( 11.69%) -0.0000 -0.0006 0.1938 0.0405 -0.0060 -0.6141 0.0036 0.6832 0.0000 -0.0000 -0.0498 0.0000 -0.0000 0.3285 0.0804 56. (0.00187) RY*( 3) C 2 s( 0.00%)p 1.00( 81.79%)d 0.22( 18.21%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0249 0.9040 0.0000 -0.4258 0.0294 -0.0000 -0.0000 57. (0.00038) RY*( 4) C 2 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0074 -0.0474 0.0000 -0.0313 0.9984 -0.0000 -0.0000 58. (0.00021) RY*( 5) C 2 s( 83.30%)p 0.12( 10.30%)d 0.08( 6.40%) -0.0000 0.0009 0.9119 -0.0389 -0.0246 0.3067 0.0077 -0.0913 0.0000 -0.0000 -0.1521 0.0000 -0.0000 0.1883 0.0734 59. (0.00007) RY*( 6) C 2 s( 22.20%)p 0.27( 6.00%)d 3.23( 71.80%) 60. (0.00003) RY*( 7) C 2 s( 7.51%)p 0.30( 2.28%)d12.01( 90.20%) 61. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 18.07%)d 4.53( 81.93%) 62. (0.00000) RY*( 9) C 2 s( 80.94%)p 0.03( 2.36%)d 0.21( 16.69%) 63. (0.00000) RY*(10) C 2 s( 0.83%)p 0.18( 0.15%)d99.99( 99.02%) 64. (0.00406) RY*( 1) C 3 s( 1.91%)p46.91( 89.51%)d 4.50( 8.58%) -0.0000 -0.0054 0.1357 0.0252 0.0170 0.9378 -0.0048 -0.1238 0.0000 0.0000 -0.0509 0.0000 0.0000 0.2883 0.0087 65. (0.00302) RY*( 2) C 3 s( 3.21%)p29.42( 94.41%)d 0.74( 2.38%) -0.0000 0.0248 0.1744 -0.0325 0.0158 -0.1670 0.0259 -0.9567 -0.0000 -0.0000 0.1312 -0.0000 -0.0000 0.0768 -0.0258 66. (0.00210) RY*( 3) C 3 s( 0.00%)p 1.00( 85.34%)d 0.17( 14.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0327 0.9232 0.0000 0.0913 -0.3718 0.0000 0.0000 67. (0.00045) RY*( 4) C 3 s( 82.86%)p 0.04( 3.66%)d 0.16( 13.49%) -0.0000 0.0009 0.9101 0.0180 0.0264 -0.1295 0.0152 0.1373 0.0000 0.0000 -0.3669 0.0000 0.0000 -0.0157 -0.0047 68. (0.00008) RY*( 5) C 3 s( 29.96%)p 0.06( 1.92%)d 2.27( 68.11%) 69. (0.00004) RY*( 6) C 3 s( 22.29%)p 0.32( 7.08%)d 3.17( 70.62%) 70. (0.00001) RY*( 7) C 3 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 71. (0.00001) RY*( 8) C 3 s( 0.00%)p 1.00( 13.98%)d 6.15( 86.02%) 72. (0.00000) RY*( 9) C 3 s( 59.68%)p 0.06( 3.41%)d 0.62( 36.90%) 73. (0.00001) RY*(10) C 3 s( 0.10%)p 1.20( 0.12%)d99.99( 99.78%) 74. (0.00373) RY*( 1) C 4 s( 0.13%)p99.99( 91.96%)d62.91( 7.91%) -0.0000 -0.0031 0.0341 0.0090 -0.0153 -0.7262 0.0124 0.6260 -0.0000 -0.0000 0.0724 -0.0000 -0.0000 0.2718 0.0011 75. (0.00118) RY*( 2) C 4 s( 20.88%)p 3.78( 78.83%)d 0.01( 0.29%) -0.0000 0.0051 0.4564 -0.0198 -0.0317 0.6006 -0.0358 0.6522 0.0000 0.0000 -0.0079 0.0000 0.0000 0.0477 -0.0236 76. (0.00007) RY*( 3) C 4 s( 0.00%)p 1.00( 86.42%)d 0.16( 13.58%) 77. (0.00001) RY*( 4) C 4 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) 78. (0.00001) RY*( 5) C 4 s( 78.63%)p 0.27( 21.29%)d 0.00( 0.09%) 79. (0.00001) RY*( 6) C 4 s( 0.00%)p 1.00( 0.62%)d99.99( 99.37%) 80. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 81. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 13.08%)d 6.65( 86.92%) 82. (0.00001) RY*( 9) C 4 s( 0.34%)p21.37( 7.37%)d99.99( 92.29%) 83. (0.00001) RY*(10) C 4 s( 0.06%)p 0.72( 0.04%)d99.99( 99.89%) 84. (0.00070) RY*( 1) H 5 s(100.00%) -0.0011 1.0000 85. (0.00092) RY*( 1) H 6 s(100.00%) -0.0020 1.0000 86. (0.00120) RY*( 1) H 7 s(100.00%) -0.0023 1.0000 87. (0.00155) RY*( 1) H 8 s(100.00%) -0.0026 1.0000 88. (0.00155) RY*( 1) H 9 s(100.00%) -0.0026 1.0000 89. (0.00379) RY*( 1) C 10 s( 2.32%)p38.65( 89.72%)d 3.43( 7.96%) 0.0000 -0.0036 0.1492 0.0307 -0.0129 -0.9149 0.0065 0.2448 -0.0000 -0.0000 -0.0574 -0.0000 -0.0000 0.2761 0.0060 90. (0.00273) RY*( 2) C 10 s( 2.11%)p44.78( 94.61%)d 1.55( 3.28%) -0.0000 0.0112 0.1441 -0.0158 -0.0128 0.2766 -0.0136 0.9323 0.0000 0.0000 0.1728 0.0000 0.0000 0.0498 -0.0200 91. (0.00232) RY*( 3) C 10 s( 0.00%)p 1.00( 89.55%)d 0.12( 10.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.9460 0.0000 -0.0869 0.3114 0.0000 0.0000 92. (0.00052) RY*( 4) C 10 s( 87.26%)p 0.06( 4.90%)d 0.09( 7.84%) -0.0000 0.0026 0.9339 0.0197 -0.0260 0.1606 -0.0093 -0.1497 0.0000 0.0000 -0.2600 0.0000 0.0000 0.1035 -0.0116 93. (0.00010) RY*( 5) C 10 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 94. (0.00009) RY*( 6) C 10 s( 36.93%)p 0.09( 3.15%)d 1.62( 59.92%) 95. (0.00005) RY*( 7) C 10 s( 1.82%)p 2.81( 5.11%)d51.17( 93.07%) 96. (0.00001) RY*( 8) C 10 s( 69.45%)p 0.04( 2.60%)d 0.40( 27.94%) 97. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 98. (0.00001) RY*(10) C 10 s( 0.10%)p 0.49( 0.05%)d99.99( 99.85%) 99. (0.00579) RY*( 1) C 11 s( 0.73%)p99.99( 93.99%)d 7.18( 5.27%) -0.0000 -0.0017 0.0843 0.0153 0.0182 0.9556 -0.0098 -0.1622 0.0000 0.0000 -0.0777 0.0000 0.0000 0.2159 -0.0104 100. (0.00295) RY*( 2) C 11 s( 2.18%)p43.27( 94.21%)d 1.66( 3.62%) -0.0000 0.0129 0.1464 -0.0125 0.0119 -0.1904 0.0138 -0.9516 -0.0000 -0.0000 0.1449 -0.0000 -0.0000 0.1231 -0.0056 101. (0.00077) RY*( 3) C 11 s( 0.00%)p 1.00( 34.94%)d 1.86( 65.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.5908 0.0000 0.0827 0.8023 0.0000 0.0000 102. (0.00039) RY*( 4) C 11 s( 92.63%)p 0.03( 2.92%)d 0.05( 4.44%) -0.0000 0.0014 0.9624 -0.0099 0.0263 -0.0894 0.0078 0.1431 0.0000 0.0000 -0.2001 0.0000 0.0000 0.0523 -0.0406 103. (0.00008) RY*( 5) C 11 s( 0.00%)p 1.00( 64.95%)d 0.54( 35.05%) 104. (0.00006) RY*( 6) C 11 s( 12.79%)p 0.28( 3.53%)d 6.54( 83.68%) 105. (0.00004) RY*( 7) C 11 s( 59.95%)p 0.03( 1.67%)d 0.64( 38.38%) 106. (0.00001) RY*( 8) C 11 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 107. (0.00001) RY*( 9) C 11 s( 13.56%)p 0.28( 3.79%)d 6.10( 82.65%) 108. (0.00001) RY*(10) C 11 s( 18.14%)p 0.00( 0.04%)d 4.51( 81.82%) 109. (0.00617) RY*( 1) C 12 s( 0.27%)p99.99( 96.25%)d13.09( 3.49%) 0.0000 -0.0004 0.0516 -0.0006 -0.0124 0.7822 0.0102 0.5919 0.0000 0.0000 0.1862 0.0000 0.0000 -0.0138 -0.0027 110. (0.00519) RY*( 2) C 12 s( 1.17%)p79.30( 93.08%)d 4.89( 5.74%) -0.0000 -0.0071 0.1064 0.0194 0.0011 -0.5911 0.0165 0.7623 0.0000 0.0000 0.0470 0.0000 0.0000 0.2335 0.0266 111. (0.00074) RY*( 3) C 12 s( 0.00%)p 1.00( 16.92%)d 4.91( 83.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0160 0.4111 0.0000 0.3157 0.8551 0.0000 0.0000 112. (0.00060) RY*( 4) C 12 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 0.0045 -0.3012 0.0000 0.9324 -0.1995 0.0000 0.0000 113. (0.00032) RY*( 5) C 12 s( 96.54%)p 0.02( 1.55%)d 0.02( 1.91%) 0.0000 0.0017 0.9816 -0.0434 -0.0018 0.0500 -0.0039 -0.1139 0.0000 0.0000 -0.1139 0.0000 0.0000 0.0782 0.0008 114. (0.00026) RY*( 6) C 12 s( 0.00%)p 1.00( 74.03%)d 0.35( 25.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.8604 0.0000 0.1756 -0.4784 0.0000 0.0000 115. (0.00015) RY*( 7) C 12 s( 12.02%)p 0.25( 2.95%)d 7.07( 85.02%) -0.0000 0.0023 0.1478 0.3137 0.0189 -0.1704 -0.0022 0.0122 -0.0000 -0.0000 0.5887 -0.0000 -0.0000 -0.6976 0.1303 116. (0.00008) RY*( 8) C 12 s( 17.80%)p 0.20( 3.63%)d 4.41( 78.57%) 117. (0.00005) RY*( 9) C 12 s( 43.72%)p 0.06( 2.57%)d 1.23( 53.71%) 118. (0.00001) RY*(10) C 12 s( 28.52%)p 0.00( 0.03%)d 2.51( 71.45%) 119. (0.00488) RY*( 1) C 13 s( 0.08%)p99.99( 92.78%)d85.18( 7.14%) 0.0000 -0.0101 0.0266 0.0054 -0.0255 -0.8939 0.0105 0.3578 -0.0000 -0.0000 0.1522 -0.0000 -0.0000 -0.2177 0.0284 120. (0.00243) RY*( 2) C 13 s( 0.06%)p99.99( 97.05%)d46.21( 2.89%) 0.0000 -0.0126 0.0134 0.0170 0.0085 -0.3672 0.0272 -0.9137 -0.0000 -0.0000 0.1319 -0.0000 -0.0000 0.1044 0.0235 121. (0.00062) RY*( 3) C 13 s( 0.00%)p 1.00( 5.59%)d16.89( 94.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.2363 0.0000 0.3276 0.9148 0.0000 0.0000 122. (0.00049) RY*( 4) C 13 s( 0.00%)p 1.00( 88.61%)d 0.13( 11.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.9413 0.0000 0.1564 -0.2991 0.0000 0.0000 123. (0.00025) RY*( 5) C 13 s( 96.86%)p 0.00( 0.18%)d 0.03( 2.96%) -0.0000 0.0039 0.9741 0.1406 0.0140 0.0119 -0.0137 0.0355 0.0000 0.0000 0.0285 0.0000 0.0000 0.1574 0.0634 124. (0.00009) RY*( 6) C 13 s( 4.19%)p 0.58( 2.42%)d22.27( 93.38%) 125. (0.00005) RY*( 7) C 13 s( 57.32%)p 0.02( 1.35%)d 0.72( 41.34%) 126. (0.00002) RY*( 8) C 13 s( 0.00%)p 1.00( 5.84%)d16.12( 94.16%) 127. (0.00002) RY*( 9) C 13 s( 8.18%)p 0.77( 6.26%)d10.46( 85.56%) 128. (0.00001) RY*(10) C 13 s( 33.34%)p 0.00( 0.05%)d 2.00( 66.61%) 129. (0.00483) RY*( 1) C 14 s( 0.25%)p99.99( 92.44%)d29.38( 7.32%) -0.0000 -0.0129 0.0459 0.0148 -0.0232 -0.7278 -0.0223 -0.6274 -0.0000 -0.0000 -0.2674 -0.0000 -0.0000 -0.0286 0.0292 130. (0.00292) RY*( 2) C 14 s( 0.28%)p99.99( 98.31%)d 5.02( 1.41%) -0.0000 -0.0004 0.0528 0.0048 -0.0264 0.6516 0.0301 -0.7463 -0.0000 -0.0000 0.0005 -0.0000 -0.0000 -0.1185 0.0082 131. (0.00065) RY*( 3) C 14 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.0374 0.0000 0.6912 -0.7216 0.0000 0.0000 132. (0.00039) RY*( 4) C 14 s( 0.00%)p 1.00( 88.83%)d 0.13( 11.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 0.9425 0.0000 0.2156 0.2553 0.0000 0.0000 133. (0.00025) RY*( 5) C 14 s( 97.40%)p 0.00( 0.30%)d 0.02( 2.30%) 0.0000 0.0022 0.9824 0.0940 0.0160 -0.0291 0.0120 0.0422 0.0000 0.0000 0.1507 0.0000 0.0000 0.0159 0.0075 134. (0.00010) RY*( 6) C 14 s( 0.15%)p 9.50( 1.44%)d99.99( 98.41%) 0.0000 0.0010 -0.0091 0.0378 0.0172 -0.0736 -0.0199 0.0910 -0.0000 -0.0000 0.0978 -0.0000 -0.0000 -0.9861 0.0455 135. (0.00005) RY*( 7) C 14 s( 55.57%)p 0.01( 0.36%)d 0.79( 44.07%) 136. (0.00001) RY*( 8) C 14 s( 7.42%)p 0.97( 7.23%)d11.51( 85.36%) 137. (0.00000) RY*( 9) C 14 s( 0.00%)p 1.00( 11.06%)d 8.04( 88.94%) 138. (0.00001) RY*(10) C 14 s( 38.97%)p 0.00( 0.02%)d 1.57( 61.01%) 139. (0.00470) RY*( 1) C 15 s( 0.42%)p99.99( 91.82%)d18.65( 7.77%) -0.0000 -0.0128 0.0611 0.0164 0.0066 0.2052 -0.0302 -0.9355 -0.0000 -0.0000 0.1175 -0.0000 -0.0000 0.2507 0.0323 140. (0.00268) RY*( 2) C 15 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 -0.0002 0.0025 0.0008 0.0398 -0.9690 0.0089 -0.2123 -0.0000 -0.0000 0.1082 -0.0000 -0.0000 -0.0505 0.0004 141. (0.00061) RY*( 3) C 15 s( 0.00%)p 1.00( 19.05%)d 4.25( 80.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 -0.4365 0.0000 0.8980 0.0551 0.0000 0.0000 142. (0.00055) RY*( 4) C 15 s( 0.00%)p 1.00( 71.99%)d 0.39( 28.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.8484 0.0000 0.3904 0.3573 0.0000 0.0000 143. (0.00021) RY*( 5) C 15 s( 96.53%)p 0.00( 0.06%)d 0.04( 3.41%) 0.0000 0.0026 0.9770 0.1035 -0.0050 0.0023 0.0193 0.0129 0.0000 0.0000 -0.0580 0.0000 0.0000 -0.1727 0.0306 144. (0.00010) RY*( 6) C 15 s( 0.04%)p37.36( 1.47%)d99.99( 98.49%) 0.0000 -0.0001 0.0197 0.0022 0.0259 -0.1153 0.0062 -0.0267 -0.0000 -0.0000 -0.9025 -0.0000 -0.0000 0.4127 -0.0003 145. (0.00005) RY*( 7) C 15 s( 52.94%)p 0.00( 0.17%)d 0.89( 46.89%) 146. (0.00001) RY*( 8) C 15 s( 5.53%)p 1.44( 7.99%)d15.62( 86.47%) 147. (0.00000) RY*( 9) C 15 s( 0.00%)p 1.00( 8.99%)d10.12( 91.01%) 148. (0.00001) RY*(10) C 15 s( 44.58%)p 0.00( 0.02%)d 1.24( 55.40%) 149. (0.00488) RY*( 1) C 16 s( 0.30%)p99.99( 92.49%)d24.33( 7.21%) -0.0000 -0.0131 0.0510 0.0140 0.0303 0.9234 -0.0103 -0.2671 0.0000 0.0000 0.1540 0.0000 0.0000 -0.2178 0.0305 150. (0.00291) RY*( 2) C 16 s( 0.33%)p99.99( 98.26%)d 4.36( 1.42%) 0.0000 -0.0002 0.0568 0.0048 0.0113 -0.2808 0.0382 -0.9498 -0.0000 -0.0000 -0.0913 -0.0000 -0.0000 -0.0760 0.0070 151. (0.00067) RY*( 3) C 16 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 -0.0468 0.0000 0.2999 0.9528 0.0000 0.0000 152. (0.00037) RY*( 4) C 16 s( 0.00%)p 1.00( 88.24%)d 0.13( 11.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.9393 0.0000 -0.3112 0.1442 0.0000 0.0000 153. (0.00027) RY*( 5) C 16 s( 97.48%)p 0.00( 0.34%)d 0.02( 2.19%) 0.0000 0.0026 0.9821 0.1010 -0.0194 0.0021 0.0046 0.0545 0.0000 0.0000 -0.0656 0.0000 0.0000 0.1314 0.0170 154. (0.00010) RY*( 6) C 16 s( 0.21%)p 7.01( 1.47%)d99.99( 98.32%) 0.0000 0.0010 0.0081 0.0450 -0.0076 0.0345 -0.0251 0.1131 -0.0000 -0.0000 -0.8177 -0.0000 -0.0000 -0.5581 0.0552 155. (0.00005) RY*( 7) C 16 s( 54.77%)p 0.01( 0.32%)d 0.82( 44.91%) 156. (0.00001) RY*( 8) C 16 s( 6.64%)p 1.08( 7.19%)d12.98( 86.17%) 157. (0.00000) RY*( 9) C 16 s( 0.00%)p 1.00( 11.57%)d 7.64( 88.43%) 158. (0.00001) RY*(10) C 16 s( 40.32%)p 0.00( 0.03%)d 1.48( 59.65%) 159. (0.00454) RY*( 1) C 17 s( 0.09%)p99.99( 92.48%)d83.32( 7.43%) 0.0000 -0.0113 0.0264 0.0083 0.0185 0.7316 0.0215 0.6235 0.0000 0.0000 -0.2703 0.0000 0.0000 -0.0170 0.0311 160. (0.00249) RY*( 2) C 17 s( 0.08%)p99.99( 97.64%)d29.21( 2.28%) -0.0000 -0.0116 0.0204 0.0151 -0.0198 0.6414 0.0195 -0.7511 -0.0000 -0.0000 -0.0009 -0.0000 -0.0000 0.1501 0.0164 161. (0.00058) RY*( 3) C 17 s( 0.00%)p 1.00( 5.65%)d16.69( 94.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 0.2375 0.0000 -0.6758 0.6977 0.0000 0.0000 162. (0.00042) RY*( 4) C 17 s( 0.00%)p 1.00( 86.25%)d 0.16( 13.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 -0.9287 0.0000 0.0526 0.3671 0.0000 0.0000 163. (0.00026) RY*( 5) C 17 s( 97.79%)p 0.00( 0.16%)d 0.02( 2.05%) -0.0000 0.0031 0.9810 0.1251 -0.0083 -0.0178 -0.0169 0.0298 0.0000 0.0000 0.1166 0.0000 0.0000 0.0778 0.0297 164. (0.00009) RY*( 6) C 17 s( 6.20%)p 0.33( 2.02%)d14.81( 91.78%) 165. (0.00004) RY*( 7) C 17 s( 61.66%)p 0.01( 0.38%)d 0.62( 37.97%) 166. (0.00004) RY*( 8) C 17 s( 1.49%)p 4.82( 7.17%)d61.45( 91.34%) 167. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 8.14%)d11.29( 91.86%) 168. (0.00001) RY*(10) C 17 s( 32.75%)p 0.01( 0.24%)d 2.05( 67.01%) 169. (0.00098) RY*( 1) H 18 s(100.00%) -0.0016 1.0000 170. (0.00086) RY*( 1) H 19 s(100.00%) -0.0014 1.0000 171. (0.00083) RY*( 1) H 20 s(100.00%) -0.0013 1.0000 172. (0.00086) RY*( 1) H 21 s(100.00%) -0.0014 1.0000 173. (0.00109) RY*( 1) H 22 s(100.00%) -0.0019 1.0000 174. (0.00142) RY*( 1) H 23 s(100.00%) -0.0025 1.0000 175. (0.00116) RY*( 1) H 24 s(100.00%) -0.0025 1.0000 176. (0.00159) RY*( 1) H 25 s(100.00%) -0.0029 1.0000 177. (0.00159) RY*( 1) H 26 s(100.00%) -0.0029 1.0000 178. (0.00786) BD*( 1) C 1 - C 2 ( 49.92%) 0.7065* C 1 s( 27.17%)p 2.68( 72.80%)d 0.00( 0.04%) -0.0002 -0.5211 0.0095 -0.0009 -0.6467 -0.0009 -0.5565 0.0004 -0.0000 -0.0000 -0.0171 0.0000 -0.0000 -0.0028 0.0094 ( 50.08%) -0.7077* C 2 s( 27.11%)p 2.69( 72.85%)d 0.00( 0.04%) -0.0002 -0.5206 0.0096 -0.0009 0.6463 0.0014 0.5575 -0.0002 0.0000 -0.0000 -0.0172 0.0000 -0.0000 -0.0028 0.0095 179. (0.01314) BD*( 1) C 1 - C 10 ( 49.41%) 0.7029* C 1 s( 27.46%)p 2.64( 72.49%)d 0.00( 0.05%) -0.0002 -0.5239 0.0139 -0.0002 -0.2721 -0.0000 0.8067 0.0057 0.0000 -0.0000 0.0118 -0.0000 -0.0000 0.0152 0.0100 ( 50.59%) -0.7113* C 10 s( 32.91%)p 2.04( 67.05%)d 0.00( 0.04%) 0.0000 -0.5737 0.0030 0.0003 0.2588 -0.0041 -0.7769 -0.0024 -0.0000 -0.0000 0.0100 -0.0000 -0.0000 0.0115 0.0113 180. (0.01615) BD*( 1) C 1 - H 25 ( 37.77%) 0.6146* C 1 s( 22.71%)p 3.40( 77.23%)d 0.00( 0.06%) -0.0001 0.4764 0.0099 -0.0005 -0.5033 -0.0048 0.1392 -0.0015 -0.7067 0.0094 -0.0043 0.0203 -0.0051 0.0071 0.0116 ( 62.23%) -0.7889* H 25 s(100.00%) 1.0000 0.0029 181. (0.01615) BD*( 1) C 1 - H 26 ( 37.77%) 0.6146* C 1 s( 22.71%)p 3.40( 77.23%)d 0.00( 0.06%) -0.0001 0.4764 0.0099 -0.0005 -0.5033 -0.0048 0.1392 -0.0015 0.7067 -0.0094 -0.0043 -0.0203 0.0051 0.0071 0.0116 ( 62.23%) -0.7889* H 26 s(100.00%) 1.0000 0.0029 182. (0.01713) BD*( 1) C 2 - C 3 ( 49.19%) 0.7014* C 2 s( 27.43%)p 2.64( 72.52%)d 0.00( 0.05%) -0.0002 -0.5236 0.0129 -0.0004 0.2739 -0.0021 -0.8063 -0.0066 0.0000 -0.0000 0.0120 0.0000 -0.0000 0.0147 0.0098 ( 50.81%) -0.7128* C 3 s( 32.59%)p 2.07( 67.38%)d 0.00( 0.04%) -0.0000 -0.5708 -0.0009 -0.0009 -0.2607 0.0026 0.7783 0.0034 -0.0000 -0.0000 0.0097 -0.0000 -0.0000 0.0125 0.0118 183. (0.01519) BD*( 1) C 2 - H 8 ( 37.77%) 0.6146* C 2 s( 22.75%)p 3.39( 77.19%)d 0.00( 0.06%) 0.0001 -0.4769 -0.0096 0.0006 -0.5031 -0.0052 0.1384 -0.0025 -0.7067 0.0098 0.0042 -0.0202 0.0051 -0.0070 -0.0117 ( 62.23%) -0.7888* H 8 s(100.00%) -1.0000 -0.0026 184. (0.01519) BD*( 1) C 2 - H 9 ( 37.77%) 0.6146* C 2 s( 22.75%)p 3.39( 77.19%)d 0.00( 0.06%) 0.0001 -0.4769 -0.0096 0.0006 -0.5031 -0.0052 0.1384 -0.0025 0.7067 -0.0098 0.0042 0.0202 -0.0051 -0.0070 -0.0117 ( 62.23%) -0.7888* H 9 s(100.00%) -1.0000 -0.0026 185. (0.00793) BD*( 1) C 3 - C 4 ( 49.15%) 0.7011* C 3 s( 39.17%)p 1.55( 60.79%)d 0.00( 0.03%) -0.0000 -0.6255 0.0231 -0.0000 -0.4746 -0.0083 -0.6174 -0.0372 -0.0000 -0.0000 -0.0153 -0.0000 -0.0000 0.0030 0.0099 ( 50.85%) -0.7131* C 4 s( 39.67%)p 1.52( 60.29%)d 0.00( 0.04%) -0.0001 -0.6295 0.0200 -0.0000 0.4585 0.0257 0.6257 0.0236 -0.0000 -0.0000 -0.0156 -0.0000 -0.0000 0.0060 0.0118 186. (0.02419) BD*( 2) C 3 - C 4 ( 50.92%) 0.7136* C 3 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 0.9993 -0.0285 0.0000 0.0151 0.0208 0.0000 0.0000 ( 49.08%) -0.7006* C 4 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 0.9992 -0.0306 0.0000 -0.0154 -0.0201 0.0000 0.0000 187. (0.01696) BD*( 1) C 3 - H 7 ( 38.85%) 0.6233* C 3 s( 28.22%)p 2.54( 71.71%)d 0.00( 0.06%) -0.0004 0.5309 0.0206 -0.0008 -0.8398 0.0103 0.1080 0.0060 -0.0000 -0.0000 -0.0059 -0.0000 -0.0000 0.0200 -0.0135 ( 61.15%) -0.7820* H 7 s(100.00%) 1.0000 0.0023 188. (0.00711) BD*( 1) C 4 - H 5 ( 39.12%) 0.6255* C 4 s( 30.40%)p 2.29( 69.54%)d 0.00( 0.06%) 0.0003 -0.5513 -0.0072 0.0005 0.3040 -0.0152 -0.7764 -0.0048 -0.0000 -0.0000 0.0150 -0.0000 -0.0000 0.0137 0.0134 ( 60.88%) -0.7802* H 5 s(100.00%) -1.0000 -0.0011 189. (0.01046) BD*( 1) C 4 - H 6 ( 39.47%) 0.6282* C 4 s( 29.94%)p 2.34( 70.00%)d 0.00( 0.06%) 0.0003 -0.5471 -0.0101 -0.0005 -0.8341 -0.0039 0.0621 -0.0202 -0.0000 -0.0000 0.0045 -0.0000 -0.0000 -0.0200 0.0137 ( 60.53%) -0.7780* H 6 s(100.00%) -1.0000 -0.0020 190. (0.01225) BD*( 1) C 10 - C 11 ( 50.44%) 0.7102* C 10 s( 38.75%)p 1.58( 61.21%)d 0.00( 0.04%) 0.0001 0.6222 -0.0179 0.0012 -0.4782 -0.0108 -0.6188 -0.0200 0.0000 0.0000 0.0159 0.0000 0.0000 -0.0045 -0.0108 ( 49.56%) -0.7040* C 11 s( 38.88%)p 1.57( 61.09%)d 0.00( 0.03%) 0.0000 0.6232 -0.0190 -0.0005 0.4884 0.0052 0.6098 0.0215 0.0000 0.0000 0.0153 0.0000 0.0000 -0.0030 -0.0099 191. (0.08574) BD*( 2) C 10 - C 11 ( 50.72%) 0.7122* C 10 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 0.9995 -0.0180 0.0000 -0.0152 -0.0200 0.0000 0.0000 ( 49.28%) -0.7020* C 11 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 -0.0100 0.0000 0.0170 0.0158 0.0000 0.0000 192. (0.01797) BD*( 1) C 10 - H 24 ( 39.15%) 0.6257* C 10 s( 28.35%)p 2.53( 71.59%)d 0.00( 0.06%) 0.0004 -0.5321 -0.0179 0.0008 -0.8385 0.0051 0.1135 -0.0020 -0.0000 -0.0000 0.0063 -0.0000 -0.0000 -0.0197 0.0134 ( 60.85%) -0.7801* H 24 s(100.00%) -1.0000 -0.0025 193. (0.02327) BD*( 1) C 11 - C 12 ( 51.04%) 0.7145* C 11 s( 33.81%)p 1.96( 66.15%)d 0.00( 0.04%) 0.0000 0.5815 -0.0030 0.0012 0.2315 -0.0093 -0.7796 -0.0023 0.0000 0.0000 -0.0093 0.0000 0.0000 -0.0136 -0.0117 ( 48.96%) -0.6997* C 12 s( 32.42%)p 2.08( 67.54%)d 0.00( 0.04%) -0.0000 0.5694 0.0011 -0.0009 -0.1856 -0.0040 0.8005 -0.0100 0.0000 0.0000 -0.0078 0.0000 0.0000 -0.0136 -0.0107 194. (0.01601) BD*( 1) C 11 - H 23 ( 38.80%) 0.6229* C 11 s( 27.33%)p 2.66( 72.61%)d 0.00( 0.06%) -0.0004 0.5224 0.0192 -0.0006 -0.8405 0.0118 0.1398 0.0009 -0.0000 -0.0000 -0.0062 -0.0000 -0.0000 0.0192 -0.0137 ( 61.20%) -0.7823* H 23 s(100.00%) 1.0000 0.0025 195. (0.02045) BD*( 1) C 12 - C 13 ( 48.95%) 0.6996* C 12 s( 33.57%)p 1.98( 66.40%)d 0.00( 0.04%) 0.0001 -0.5794 0.0010 -0.0001 0.6000 0.0118 0.5512 -0.0082 -0.0000 -0.0000 -0.0152 -0.0000 -0.0000 -0.0011 0.0109 ( 51.05%) -0.7145* C 13 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 -0.5929 0.0037 -0.0029 -0.5746 0.0069 -0.5634 -0.0190 -0.0000 -0.0000 -0.0165 -0.0000 -0.0000 -0.0017 0.0118 196. (0.37098) BD*( 2) C 12 - C 13 ( 50.16%) 0.7082* C 12 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 0.9999 -0.0011 0.0000 -0.0084 -0.0151 0.0000 0.0000 ( 49.84%) -0.7060* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0068 0.0000 0.0184 0.0041 0.0000 0.0000 197. (0.02420) BD*( 1) C 12 - C 17 ( 48.98%) 0.6998* C 12 s( 33.97%)p 1.94( 65.99%)d 0.00( 0.03%) 0.0002 -0.5828 0.0014 -0.0008 -0.7778 -0.0082 0.2340 -0.0132 -0.0000 -0.0000 0.0096 -0.0000 -0.0000 -0.0119 0.0107 ( 51.02%) -0.7143* C 17 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) 0.0000 -0.5904 0.0041 -0.0028 0.7578 -0.0000 -0.2764 -0.0205 -0.0000 -0.0000 0.0095 -0.0000 -0.0000 -0.0137 0.0120 198. (0.01417) BD*( 1) C 13 - C 14 ( 49.85%) 0.7060* C 13 s( 35.69%)p 1.80( 64.27%)d 0.00( 0.04%) 0.0000 -0.5973 0.0113 0.0004 -0.1546 0.0281 0.7858 0.0222 -0.0000 -0.0000 0.0087 -0.0000 -0.0000 0.0137 0.0107 ( 50.15%) -0.7082* C 14 s( 35.23%)p 1.84( 64.72%)d 0.00( 0.04%) 0.0000 -0.5935 0.0083 -0.0007 0.1872 0.0350 -0.7816 -0.0091 -0.0000 -0.0000 0.0047 -0.0000 -0.0000 0.0159 0.0116 199. (0.01299) BD*( 1) C 13 - H 22 ( 38.32%) 0.6191* C 13 s( 29.11%)p 2.43( 70.83%)d 0.00( 0.05%) -0.0004 0.5394 0.0120 -0.0020 -0.8029 0.0095 0.2518 -0.0112 -0.0000 -0.0000 -0.0114 -0.0000 -0.0000 0.0159 -0.0124 ( 61.68%) -0.7853* H 22 s(100.00%) 1.0000 0.0019 200. (0.01568) BD*( 1) C 14 - C 15 ( 49.92%) 0.7066* C 14 s( 35.23%)p 1.84( 64.73%)d 0.00( 0.04%) 0.0000 -0.5935 0.0077 -0.0006 -0.7575 -0.0059 0.2686 0.0358 -0.0000 -0.0000 0.0080 -0.0000 -0.0000 -0.0143 0.0111 ( 50.08%) -0.7077* C 15 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) 0.0000 -0.5930 0.0078 -0.0006 0.7722 0.0261 -0.2241 0.0256 -0.0000 -0.0000 0.0112 -0.0000 -0.0000 -0.0121 0.0113 201. (0.33434) BD*( 2) C 14 - C 15 ( 50.23%) 0.7087* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0128 0.0000 0.0196 0.0044 0.0000 0.0000 ( 49.77%) -0.7055* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0138 0.0000 -0.0133 0.0150 0.0000 0.0000 202. (0.01217) BD*( 1) C 14 - H 21 ( 38.11%) 0.6173* C 14 s( 29.50%)p 2.39( 70.45%)d 0.00( 0.05%) -0.0003 0.5430 0.0129 -0.0010 -0.6239 0.0119 -0.5612 0.0100 -0.0000 -0.0000 0.0194 -0.0000 -0.0000 0.0023 -0.0122 ( 61.89%) -0.7867* H 21 s(100.00%) 1.0000 0.0014 203. (0.01586) BD*( 1) C 15 - C 16 ( 50.08%) 0.7076* C 15 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0000 0.5918 -0.0076 0.0006 0.6071 0.0343 0.5286 -0.0123 0.0000 0.0000 0.0165 0.0000 0.0000 -0.0007 -0.0113 ( 49.92%) -0.7066* C 16 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0000 0.5929 -0.0076 0.0006 -0.5760 0.0098 -0.5611 -0.0347 0.0000 0.0000 0.0161 0.0000 0.0000 0.0030 -0.0112 204. (0.01214) BD*( 1) C 15 - H 20 ( 38.14%) 0.6175* C 15 s( 29.76%)p 2.36( 70.18%)d 0.00( 0.05%) -0.0003 0.5454 0.0123 -0.0010 0.1810 -0.0032 -0.8178 0.0141 -0.0000 -0.0000 -0.0083 -0.0000 -0.0000 -0.0177 -0.0122 ( 61.86%) -0.7865* H 20 s(100.00%) 1.0000 0.0013 205. (0.01412) BD*( 1) C 16 - C 17 ( 50.17%) 0.7083* C 16 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0000 0.5947 -0.0083 0.0008 -0.1559 0.0279 0.7875 0.0228 0.0000 0.0000 -0.0089 0.0000 0.0000 -0.0140 -0.0115 ( 49.83%) -0.7059* C 17 s( 35.82%)p 1.79( 64.14%)d 0.00( 0.04%) -0.0001 0.5984 -0.0107 -0.0004 0.1818 0.0339 -0.7792 -0.0089 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0155 -0.0106 206. (0.31012) BD*( 2) C 16 - C 17 ( 50.10%) 0.7078* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 -0.0131 0.0155 0.0000 0.0000 ( 49.90%) -0.7064* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0066 0.0000 -0.0053 -0.0193 0.0000 0.0000 207. (0.01215) BD*( 1) C 16 - H 19 ( 38.12%) 0.6174* C 16 s( 29.42%)p 2.40( 70.52%)d 0.00( 0.05%) 0.0003 -0.5423 -0.0128 0.0011 -0.8014 0.0148 0.2504 -0.0042 -0.0000 -0.0000 0.0110 -0.0000 -0.0000 -0.0163 0.0123 ( 61.88%) -0.7866* H 19 s(100.00%) -1.0000 -0.0014 208. (0.01347) BD*( 1) C 17 - H 18 ( 38.41%) 0.6198* C 17 s( 29.28%)p 2.41( 70.67%)d 0.00( 0.05%) 0.0003 -0.5410 -0.0118 0.0019 -0.6257 0.0047 -0.5612 0.0139 -0.0000 -0.0000 -0.0195 -0.0000 -0.0000 -0.0022 0.0124 ( 61.59%) -0.7848* H 18 s(100.00%) -1.0000 -0.0016 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 ======================================================================================== 9. BD ( 2) C 3 - C 4 90.0 53.5 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - H 5 90.0 111.8 90.0 110.3 1.5 -- -- -- 12. BD ( 1) C 4 - H 6 90.0 355.4 90.0 357.1 1.7 -- -- -- 14. BD ( 2) C 10 - C 11 90.0 232.6 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) C 11 - C 12 90.0 284.8 90.0 285.9 1.1 90.0 103.5 1.3 18. BD ( 1) C 12 - C 13 90.0 223.6 90.0 221.6 2.0 90.0 45.7 2.2 19. BD ( 2) C 12 - C 13 90.0 223.6 0.0 0.0 90.0 0.0 0.0 90.0 20. BD ( 1) C 12 - C 17 90.0 341.3 90.0 344.3 3.0 90.0 158.6 2.7 21. BD ( 1) C 13 - C 14 90.0 282.2 90.0 278.9 3.3 90.0 105.7 3.5 23. BD ( 1) C 14 - C 15 90.0 342.1 90.0 338.3 3.8 90.0 166.0 3.9 24. BD ( 2) C 14 - C 15 90.0 342.1 0.0 0.0 90.0 0.0 0.0 90.0 26. BD ( 1) C 15 - C 16 90.0 42.7 90.0 38.8 3.9 90.0 226.5 3.7 28. BD ( 1) C 16 - C 17 90.0 102.3 90.0 99.0 3.3 90.0 285.3 3.0 29. BD ( 2) C 16 - C 17 90.0 102.3 0.0 0.0 90.0 0.0 0.0 90.0 196. BD*( 2) C 12 - C 13 90.0 223.6 0.0 0.0 90.0 0.0 0.0 90.0 201. BD*( 2) C 14 - C 15 90.0 342.1 0.0 0.0 90.0 0.0 0.0 90.0 206. BD*( 2) C 16 - C 17 90.0 102.3 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: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 64. RY*( 1) C 3 1.23 1.73 0.041 1. BD ( 1) C 1 - C 2 / 89. RY*( 1) C 10 1.00 1.76 0.038 1. BD ( 1) C 1 - C 2 /179. BD*( 1) C 1 - C 10 0.71 1.02 0.024 1. BD ( 1) C 1 - C 2 /180. BD*( 1) C 1 - H 25 0.55 1.03 0.021 1. BD ( 1) C 1 - C 2 /181. BD*( 1) C 1 - H 26 0.55 1.03 0.021 1. BD ( 1) C 1 - C 2 /182. BD*( 1) C 2 - C 3 0.68 1.02 0.023 1. BD ( 1) C 1 - C 2 /183. BD*( 1) C 2 - H 8 0.54 1.04 0.021 1. BD ( 1) C 1 - C 2 /184. BD*( 1) C 2 - H 9 0.54 1.04 0.021 1. BD ( 1) C 1 - C 2 /185. BD*( 1) C 3 - C 4 2.18 1.27 0.047 1. BD ( 1) C 1 - C 2 /190. BD*( 1) C 10 - C 11 2.24 1.27 0.048 2. BD ( 1) C 1 - C 10 / 55. RY*( 2) C 2 1.16 1.52 0.038 2. BD ( 1) C 1 - C 10 / 99. RY*( 1) C 11 2.15 1.83 0.056 2. BD ( 1) C 1 - C 10 /178. BD*( 1) C 1 - C 2 0.67 1.00 0.023 2. BD ( 1) C 1 - C 10 /180. BD*( 1) C 1 - H 25 0.58 1.05 0.022 2. BD ( 1) C 1 - C 10 /181. BD*( 1) C 1 - H 26 0.58 1.05 0.022 2. BD ( 1) C 1 - C 10 /182. BD*( 1) C 2 - C 3 1.80 1.04 0.039 2. BD ( 1) C 1 - C 10 /190. BD*( 1) C 10 - C 11 2.50 1.29 0.051 2. BD ( 1) C 1 - C 10 /193. BD*( 1) C 11 - C 12 4.02 1.11 0.060 3. BD ( 1) C 1 - H 25 / 56. RY*( 3) C 2 0.55 1.61 0.027 3. BD ( 1) C 1 - H 25 / 91. RY*( 3) C 10 0.88 1.24 0.030 3. BD ( 1) C 1 - H 25 /183. BD*( 1) C 2 - H 8 2.80 0.94 0.046 3. BD ( 1) C 1 - H 25 /191. BD*( 2) C 10 - C 11 2.81 0.55 0.036 3. BD ( 1) C 1 - H 25 /192. BD*( 1) C 10 - H 24 1.45 0.96 0.033 4. BD ( 1) C 1 - H 26 / 56. RY*( 3) C 2 0.55 1.61 0.027 4. BD ( 1) C 1 - H 26 / 91. RY*( 3) C 10 0.88 1.24 0.030 4. BD ( 1) C 1 - H 26 /184. BD*( 1) C 2 - H 9 2.80 0.94 0.046 4. BD ( 1) C 1 - H 26 /191. BD*( 2) C 10 - C 11 2.81 0.55 0.036 4. BD ( 1) C 1 - H 26 /192. BD*( 1) C 10 - H 24 1.45 0.96 0.033 5. BD ( 1) C 2 - C 3 / 45. RY*( 2) C 1 1.21 1.50 0.038 5. BD ( 1) C 2 - C 3 / 74. RY*( 1) C 4 1.61 1.73 0.047 5. BD ( 1) C 2 - C 3 /178. BD*( 1) C 1 - C 2 0.69 1.00 0.024 5. BD ( 1) C 2 - C 3 /179. BD*( 1) C 1 - C 10 1.82 1.04 0.039 5. BD ( 1) C 2 - C 3 /183. BD*( 1) C 2 - H 8 0.59 1.06 0.022 5. BD ( 1) C 2 - C 3 /184. BD*( 1) C 2 - H 9 0.59 1.06 0.022 5. BD ( 1) C 2 - C 3 /185. BD*( 1) C 3 - C 4 2.12 1.29 0.047 5. BD ( 1) C 2 - C 3 /188. BD*( 1) C 4 - H 5 2.42 1.09 0.046 6. BD ( 1) C 2 - H 8 / 46. RY*( 3) C 1 0.55 1.62 0.027 6. BD ( 1) C 2 - H 8 / 66. RY*( 3) C 3 0.84 1.29 0.030 6. BD ( 1) C 2 - H 8 /180. BD*( 1) C 1 - H 25 2.81 0.93 0.046 6. BD ( 1) C 2 - H 8 /186. BD*( 2) C 3 - C 4 3.00 0.54 0.036 6. BD ( 1) C 2 - H 8 /187. BD*( 1) C 3 - H 7 1.46 0.96 0.034 7. BD ( 1) C 2 - H 9 / 46. RY*( 3) C 1 0.55 1.62 0.027 7. BD ( 1) C 2 - H 9 / 66. RY*( 3) C 3 0.84 1.29 0.030 7. BD ( 1) C 2 - H 9 /181. BD*( 1) C 1 - H 26 2.81 0.93 0.046 7. BD ( 1) C 2 - H 9 /186. BD*( 2) C 3 - C 4 3.00 0.54 0.036 7. BD ( 1) C 2 - H 9 /187. BD*( 1) C 3 - H 7 1.46 0.96 0.034 8. BD ( 1) C 3 - C 4 / 54. RY*( 1) C 2 1.00 1.50 0.035 8. BD ( 1) C 3 - C 4 /178. BD*( 1) C 1 - C 2 1.04 1.12 0.030 8. BD ( 1) C 3 - C 4 /182. BD*( 1) C 2 - C 3 1.95 1.16 0.043 8. BD ( 1) C 3 - C 4 /187. BD*( 1) C 3 - H 7 1.40 1.21 0.037 8. BD ( 1) C 3 - C 4 /188. BD*( 1) C 4 - H 5 1.06 1.21 0.032 8. BD ( 1) C 3 - C 4 /189. BD*( 1) C 4 - H 6 0.95 1.21 0.030 9. BD ( 2) C 3 - C 4 /183. BD*( 1) C 2 - H 8 1.92 0.71 0.033 9. BD ( 2) C 3 - C 4 /184. BD*( 1) C 2 - H 9 1.92 0.71 0.033 10. BD ( 1) C 3 - H 7 / 54. RY*( 1) C 2 0.89 1.27 0.030 10. BD ( 1) C 3 - H 7 / 74. RY*( 1) C 4 1.06 1.63 0.037 10. BD ( 1) C 3 - H 7 /183. BD*( 1) C 2 - H 8 0.82 0.95 0.025 10. BD ( 1) C 3 - H 7 /184. BD*( 1) C 2 - H 9 0.82 0.95 0.025 10. BD ( 1) C 3 - H 7 /185. BD*( 1) C 3 - C 4 1.21 1.19 0.034 10. BD ( 1) C 3 - H 7 /189. BD*( 1) C 4 - H 6 4.51 0.98 0.060 11. BD ( 1) C 4 - H 5 / 64. RY*( 1) C 3 1.77 1.66 0.048 11. BD ( 1) C 4 - H 5 /182. BD*( 1) C 2 - C 3 6.03 0.94 0.067 11. BD ( 1) C 4 - H 5 /185. BD*( 1) C 3 - C 4 1.35 1.20 0.036 12. BD ( 1) C 4 - H 6 / 65. RY*( 2) C 3 2.13 1.32 0.047 12. BD ( 1) C 4 - H 6 /185. BD*( 1) C 3 - C 4 1.18 1.20 0.034 12. BD ( 1) C 4 - H 6 /187. BD*( 1) C 3 - H 7 4.65 0.99 0.060 13. BD ( 1) C 10 - C 11 / 44. RY*( 1) C 1 0.93 1.51 0.034 13. BD ( 1) C 10 - C 11 /109. RY*( 1) C 12 1.74 1.93 0.052 13. BD ( 1) C 10 - C 11 /110. RY*( 2) C 12 1.02 2.03 0.041 13. BD ( 1) C 10 - C 11 /178. BD*( 1) C 1 - C 2 0.93 1.12 0.029 13. BD ( 1) C 10 - C 11 /179. BD*( 1) C 1 - C 10 1.91 1.16 0.042 13. BD ( 1) C 10 - C 11 /192. BD*( 1) C 10 - H 24 1.47 1.20 0.037 13. BD ( 1) C 10 - C 11 /193. BD*( 1) C 11 - C 12 3.12 1.23 0.055 13. BD ( 1) C 10 - C 11 /194. BD*( 1) C 11 - H 23 1.67 1.19 0.040 13. BD ( 1) C 10 - C 11 /195. BD*( 1) C 12 - C 13 1.57 1.30 0.040 14. BD ( 2) C 10 - C 11 /111. RY*( 3) C 12 0.63 1.97 0.032 14. BD ( 2) C 10 - C 11 /180. BD*( 1) C 1 - H 25 1.99 0.70 0.034 14. BD ( 2) C 10 - C 11 /181. BD*( 1) C 1 - H 26 1.99 0.70 0.034 14. BD ( 2) C 10 - C 11 /196. BD*( 2) C 12 - C 13 12.11 0.30 0.058 15. BD ( 1) C 10 - H 24 / 44. RY*( 1) C 1 0.83 1.30 0.029 15. BD ( 1) C 10 - H 24 /100. RY*( 2) C 11 1.27 1.40 0.038 15. BD ( 1) C 10 - H 24 /180. BD*( 1) C 1 - H 25 0.80 0.96 0.025 15. BD ( 1) C 10 - H 24 /181. BD*( 1) C 1 - H 26 0.80 0.96 0.025 15. BD ( 1) C 10 - H 24 /190. BD*( 1) C 10 - C 11 1.46 1.19 0.037 15. BD ( 1) C 10 - H 24 /194. BD*( 1) C 11 - H 23 4.70 0.97 0.060 16. BD ( 1) C 11 - C 12 / 89. RY*( 1) C 10 1.82 1.81 0.052 16. BD ( 1) C 11 - C 12 /119. RY*( 1) C 13 1.44 1.94 0.047 16. BD ( 1) C 11 - C 12 /159. RY*( 1) C 17 0.97 1.94 0.039 16. BD ( 1) C 11 - C 12 /179. BD*( 1) C 1 - C 10 3.00 1.07 0.051 16. BD ( 1) C 11 - C 12 /190. BD*( 1) C 10 - C 11 3.18 1.32 0.058 16. BD ( 1) C 11 - C 12 /195. BD*( 1) C 12 - C 13 2.19 1.22 0.046 16. BD ( 1) C 11 - C 12 /197. BD*( 1) C 12 - C 17 2.52 1.22 0.049 16. BD ( 1) C 11 - C 12 /198. BD*( 1) C 13 - C 14 2.10 1.23 0.046 16. BD ( 1) C 11 - C 12 /205. BD*( 1) C 16 - C 17 1.86 1.24 0.043 17. BD ( 1) C 11 - H 23 / 90. RY*( 2) C 10 1.04 1.40 0.034 17. BD ( 1) C 11 - H 23 /109. RY*( 1) C 12 1.25 1.71 0.041 17. BD ( 1) C 11 - H 23 /190. BD*( 1) C 10 - C 11 1.49 1.19 0.038 17. BD ( 1) C 11 - H 23 /192. BD*( 1) C 10 - H 24 4.84 0.97 0.061 17. BD ( 1) C 11 - H 23 /197. BD*( 1) C 12 - C 17 4.25 1.08 0.060 18. BD ( 1) C 12 - C 13 / 99. RY*( 1) C 11 1.32 1.90 0.045 18. BD ( 1) C 12 - C 13 /129. RY*( 1) C 14 0.78 1.95 0.035 18. BD ( 1) C 12 - C 13 /130. RY*( 2) C 14 1.51 1.39 0.041 18. BD ( 1) C 12 - C 13 /160. RY*( 2) C 17 0.62 1.49 0.027 18. BD ( 1) C 12 - C 13 /190. BD*( 1) C 10 - C 11 1.85 1.36 0.045 18. BD ( 1) C 12 - C 13 /193. BD*( 1) C 11 - C 12 2.15 1.18 0.045 18. BD ( 1) C 12 - C 13 /197. BD*( 1) C 12 - C 17 3.33 1.25 0.058 18. BD ( 1) C 12 - C 13 /198. BD*( 1) C 13 - C 14 2.55 1.27 0.051 18. BD ( 1) C 12 - C 13 /199. BD*( 1) C 13 - H 22 1.05 1.15 0.031 18. BD ( 1) C 12 - C 13 /202. BD*( 1) C 14 - H 21 2.14 1.15 0.045 18. BD ( 1) C 12 - C 13 /208. BD*( 1) C 17 - H 18 2.27 1.15 0.046 19. BD ( 2) C 12 - C 13 /101. RY*( 3) C 11 0.81 1.73 0.037 19. BD ( 2) C 12 - C 13 /132. RY*( 4) C 14 1.40 0.96 0.036 19. BD ( 2) C 12 - C 13 /161. RY*( 3) C 17 0.60 2.11 0.035 19. BD ( 2) C 12 - C 13 /162. RY*( 4) C 17 0.71 1.01 0.026 19. BD ( 2) C 12 - C 13 /191. BD*( 2) C 10 - C 11 14.08 0.30 0.062 19. BD ( 2) C 12 - C 13 /201. BD*( 2) C 14 - C 15 21.06 0.28 0.069 19. BD ( 2) C 12 - C 13 /206. BD*( 2) C 16 - C 17 18.98 0.28 0.066 20. BD ( 1) C 12 - C 17 / 99. RY*( 1) C 11 0.70 1.90 0.033 20. BD ( 1) C 12 - C 17 /149. RY*( 1) C 16 0.79 1.95 0.035 20. BD ( 1) C 12 - C 17 /150. RY*( 2) C 16 1.48 1.39 0.041 20. BD ( 1) C 12 - C 17 /193. BD*( 1) C 11 - C 12 2.55 1.18 0.049 20. BD ( 1) C 12 - C 17 /194. BD*( 1) C 11 - H 23 1.11 1.14 0.032 20. BD ( 1) C 12 - C 17 /195. BD*( 1) C 12 - C 13 3.36 1.25 0.058 20. BD ( 1) C 12 - C 17 /199. BD*( 1) C 13 - H 22 2.16 1.15 0.045 20. BD ( 1) C 12 - C 17 /205. BD*( 1) C 16 - C 17 2.67 1.27 0.052 20. BD ( 1) C 12 - C 17 /207. BD*( 1) C 16 - H 19 2.13 1.15 0.044 20. BD ( 1) C 12 - C 17 /208. BD*( 1) C 17 - H 18 1.09 1.15 0.032 21. BD ( 1) C 13 - C 14 /110. RY*( 2) C 12 2.06 1.99 0.057 21. BD ( 1) C 13 - C 14 /139. RY*( 1) C 15 0.67 1.97 0.033 21. BD ( 1) C 13 - C 14 /140. RY*( 2) C 15 1.37 1.39 0.039 21. BD ( 1) C 13 - C 14 /193. BD*( 1) C 11 - C 12 3.04 1.19 0.054 21. BD ( 1) C 13 - C 14 /195. BD*( 1) C 12 - C 13 2.87 1.26 0.054 21. BD ( 1) C 13 - C 14 /199. BD*( 1) C 13 - H 22 1.20 1.16 0.033 21. BD ( 1) C 13 - C 14 /200. BD*( 1) C 14 - C 15 2.59 1.27 0.051 21. BD ( 1) C 13 - C 14 /202. BD*( 1) C 14 - H 21 1.12 1.16 0.032 21. BD ( 1) C 13 - C 14 /204. BD*( 1) C 15 - H 20 2.35 1.16 0.047 22. BD ( 1) C 13 - H 22 /110. RY*( 2) C 12 1.14 1.82 0.041 22. BD ( 1) C 13 - H 22 /129. RY*( 1) C 14 1.13 1.79 0.040 22. BD ( 1) C 13 - H 22 /195. BD*( 1) C 12 - C 13 0.87 1.09 0.027 22. BD ( 1) C 13 - H 22 /197. BD*( 1) C 12 - C 17 4.00 1.09 0.059 22. BD ( 1) C 13 - H 22 /198. BD*( 1) C 13 - C 14 0.82 1.10 0.027 22. BD ( 1) C 13 - H 22 /200. BD*( 1) C 14 - C 15 3.55 1.10 0.056 23. BD ( 1) C 14 - C 15 /119. RY*( 1) C 13 0.64 1.98 0.032 23. BD ( 1) C 14 - C 15 /120. RY*( 2) C 13 1.52 1.48 0.042 23. BD ( 1) C 14 - C 15 /149. RY*( 1) C 16 0.70 1.96 0.033 23. BD ( 1) C 14 - C 15 /150. RY*( 2) C 16 1.44 1.40 0.040 23. BD ( 1) C 14 - C 15 /198. BD*( 1) C 13 - C 14 2.62 1.28 0.052 23. BD ( 1) C 14 - C 15 /199. BD*( 1) C 13 - H 22 2.36 1.16 0.047 23. BD ( 1) C 14 - C 15 /202. BD*( 1) C 14 - H 21 1.14 1.16 0.033 23. BD ( 1) C 14 - C 15 /203. BD*( 1) C 15 - C 16 2.43 1.27 0.050 23. BD ( 1) C 14 - C 15 /204. BD*( 1) C 15 - H 20 1.14 1.16 0.033 23. BD ( 1) C 14 - C 15 /207. BD*( 1) C 16 - H 19 2.35 1.16 0.047 24. BD ( 2) C 14 - C 15 /122. RY*( 4) C 13 1.65 0.99 0.040 24. BD ( 2) C 14 - C 15 /152. RY*( 4) C 16 1.16 0.98 0.033 24. BD ( 2) C 14 - C 15 /196. BD*( 2) C 12 - C 13 19.67 0.28 0.067 24. BD ( 2) C 14 - C 15 /206. BD*( 2) C 16 - C 17 20.01 0.28 0.068 25. BD ( 1) C 14 - H 21 /119. RY*( 1) C 13 1.06 1.81 0.039 25. BD ( 1) C 14 - H 21 /139. RY*( 1) C 15 1.11 1.80 0.040 25. BD ( 1) C 14 - H 21 /195. BD*( 1) C 12 - C 13 3.85 1.09 0.058 25. BD ( 1) C 14 - H 21 /198. BD*( 1) C 13 - C 14 0.83 1.11 0.027 25. BD ( 1) C 14 - H 21 /200. BD*( 1) C 14 - C 15 0.78 1.10 0.026 25. BD ( 1) C 14 - H 21 /203. BD*( 1) C 15 - C 16 3.48 1.10 0.055 26. BD ( 1) C 15 - C 16 /129. RY*( 1) C 14 0.69 1.96 0.033 26. BD ( 1) C 15 - C 16 /130. RY*( 2) C 14 1.44 1.39 0.040 26. BD ( 1) C 15 - C 16 /159. RY*( 1) C 17 0.82 1.98 0.036 26. BD ( 1) C 15 - C 16 /160. RY*( 2) C 17 1.31 1.50 0.040 26. BD ( 1) C 15 - C 16 /200. BD*( 1) C 14 - C 15 2.45 1.27 0.050 26. BD ( 1) C 15 - C 16 /202. BD*( 1) C 14 - H 21 2.41 1.16 0.047 26. BD ( 1) C 15 - C 16 /204. BD*( 1) C 15 - H 20 1.11 1.16 0.032 26. BD ( 1) C 15 - C 16 /205. BD*( 1) C 16 - C 17 2.60 1.28 0.051 26. BD ( 1) C 15 - C 16 /207. BD*( 1) C 16 - H 19 1.11 1.16 0.032 26. BD ( 1) C 15 - C 16 /208. BD*( 1) C 17 - H 18 2.32 1.16 0.046 27. BD ( 1) C 15 - H 20 /129. RY*( 1) C 14 1.12 1.79 0.040 27. BD ( 1) C 15 - H 20 /149. RY*( 1) C 16 1.11 1.79 0.040 27. BD ( 1) C 15 - H 20 /198. BD*( 1) C 13 - C 14 3.51 1.11 0.056 27. BD ( 1) C 15 - H 20 /200. BD*( 1) C 14 - C 15 0.80 1.10 0.027 27. BD ( 1) C 15 - H 20 /203. BD*( 1) C 15 - C 16 0.77 1.10 0.026 27. BD ( 1) C 15 - H 20 /205. BD*( 1) C 16 - C 17 3.49 1.11 0.056 28. BD ( 1) C 16 - C 17 /109. RY*( 1) C 12 2.53 1.89 0.062 28. BD ( 1) C 16 - C 17 /139. RY*( 1) C 15 0.66 1.97 0.032 28. BD ( 1) C 16 - C 17 /140. RY*( 2) C 15 1.38 1.39 0.039 28. BD ( 1) C 16 - C 17 /193. BD*( 1) C 11 - C 12 3.32 1.19 0.056 28. BD ( 1) C 16 - C 17 /197. BD*( 1) C 12 - C 17 3.00 1.26 0.055 28. BD ( 1) C 16 - C 17 /203. BD*( 1) C 15 - C 16 2.56 1.27 0.051 28. BD ( 1) C 16 - C 17 /204. BD*( 1) C 15 - H 20 2.27 1.17 0.046 28. BD ( 1) C 16 - C 17 /207. BD*( 1) C 16 - H 19 1.13 1.16 0.032 28. BD ( 1) C 16 - C 17 /208. BD*( 1) C 17 - H 18 1.27 1.16 0.034 29. BD ( 2) C 16 - C 17 /114. RY*( 6) C 12 0.90 1.25 0.033 29. BD ( 2) C 16 - C 17 /142. RY*( 4) C 15 1.60 1.21 0.043 29. BD ( 2) C 16 - C 17 /196. BD*( 2) C 12 - C 13 19.46 0.29 0.067 29. BD ( 2) C 16 - C 17 /201. BD*( 2) C 14 - C 15 19.37 0.28 0.066 30. BD ( 1) C 16 - H 19 /139. RY*( 1) C 15 1.10 1.80 0.040 30. BD ( 1) C 16 - H 19 /159. RY*( 1) C 17 1.10 1.81 0.040 30. BD ( 1) C 16 - H 19 /197. BD*( 1) C 12 - C 17 3.94 1.09 0.059 30. BD ( 1) C 16 - H 19 /200. BD*( 1) C 14 - C 15 3.44 1.10 0.055 30. BD ( 1) C 16 - H 19 /203. BD*( 1) C 15 - C 16 0.73 1.10 0.025 30. BD ( 1) C 16 - H 19 /205. BD*( 1) C 16 - C 17 0.86 1.11 0.028 31. BD ( 1) C 17 - H 18 /110. RY*( 2) C 12 1.27 1.82 0.043 31. BD ( 1) C 17 - H 18 /149. RY*( 1) C 16 1.15 1.79 0.041 31. BD ( 1) C 17 - H 18 /195. BD*( 1) C 12 - C 13 3.88 1.09 0.058 31. BD ( 1) C 17 - H 18 /197. BD*( 1) C 12 - C 17 0.96 1.09 0.029 31. BD ( 1) C 17 - H 18 /203. BD*( 1) C 15 - C 16 3.68 1.10 0.057 31. BD ( 1) C 17 - H 18 /205. BD*( 1) C 16 - C 17 0.81 1.11 0.027 32. CR ( 1) C 1 / 54. RY*( 1) C 2 0.94 10.82 0.090 32. CR ( 1) C 1 / 90. RY*( 2) C 10 0.63 10.96 0.074 32. CR ( 1) C 1 /190. BD*( 1) C 10 - C 11 0.60 10.74 0.072 33. CR ( 1) C 2 / 44. RY*( 1) C 1 0.96 10.84 0.091 33. CR ( 1) C 2 / 65. RY*( 2) C 3 0.81 10.86 0.084 33. CR ( 1) C 2 /185. BD*( 1) C 3 - C 4 0.57 10.74 0.070 34. CR ( 1) C 3 / 55. RY*( 2) C 2 0.67 10.95 0.076 34. CR ( 1) C 3 / 75. RY*( 2) C 4 2.74 10.74 0.153 34. CR ( 1) C 3 /185. BD*( 1) C 3 - C 4 0.92 10.73 0.089 34. CR ( 1) C 3 /188. BD*( 1) C 4 - H 5 0.69 10.53 0.076 34. CR ( 1) C 3 /189. BD*( 1) C 4 - H 6 0.77 10.52 0.080 35. CR ( 1) C 4 / 65. RY*( 2) C 3 2.85 10.84 0.157 35. CR ( 1) C 4 / 67. RY*( 4) C 3 0.57 11.23 0.071 35. CR ( 1) C 4 /182. BD*( 1) C 2 - C 3 1.22 10.47 0.101 35. CR ( 1) C 4 /185. BD*( 1) C 3 - C 4 1.02 10.72 0.093 35. CR ( 1) C 4 /187. BD*( 1) C 3 - H 7 0.80 10.51 0.082 36. CR ( 1) C 10 / 45. RY*( 2) C 1 0.73 10.93 0.080 36. CR ( 1) C 10 /100. RY*( 2) C 11 2.11 10.93 0.136 36. CR ( 1) C 10 /190. BD*( 1) C 10 - C 11 0.96 10.73 0.091 36. CR ( 1) C 10 /193. BD*( 1) C 11 - C 12 1.28 10.55 0.104 36. CR ( 1) C 10 /194. BD*( 1) C 11 - H 23 0.75 10.51 0.080 37. CR ( 1) C 11 / 90. RY*( 2) C 10 2.23 10.94 0.140 37. CR ( 1) C 11 / 92. RY*( 4) C 10 0.54 11.23 0.070 37. CR ( 1) C 11 /110. RY*( 2) C 12 1.08 11.35 0.099 37. CR ( 1) C 11 /179. BD*( 1) C 1 - C 10 1.00 10.47 0.092 37. CR ( 1) C 11 /190. BD*( 1) C 10 - C 11 0.90 10.72 0.088 37. CR ( 1) C 11 /192. BD*( 1) C 10 - H 24 0.81 10.51 0.083 37. CR ( 1) C 11 /195. BD*( 1) C 12 - C 13 0.59 10.61 0.071 37. CR ( 1) C 11 /197. BD*( 1) C 12 - C 17 0.86 10.61 0.086 38. CR ( 1) C 12 /100. RY*( 2) C 11 0.80 10.93 0.084 38. CR ( 1) C 12 /120. RY*( 2) C 13 1.40 10.84 0.110 38. CR ( 1) C 12 /160. RY*( 2) C 17 1.28 10.86 0.105 38. CR ( 1) C 12 /190. BD*( 1) C 10 - C 11 0.80 10.73 0.083 38. CR ( 1) C 12 /198. BD*( 1) C 13 - C 14 0.70 10.64 0.077 38. CR ( 1) C 12 /199. BD*( 1) C 13 - H 22 0.60 10.52 0.071 38. CR ( 1) C 12 /205. BD*( 1) C 16 - C 17 0.67 10.64 0.076 38. CR ( 1) C 12 /208. BD*( 1) C 17 - H 18 0.62 10.52 0.072 39. CR ( 1) C 13 /109. RY*( 1) C 12 2.16 11.24 0.139 39. CR ( 1) C 13 /130. RY*( 2) C 14 1.73 10.75 0.122 39. CR ( 1) C 13 /193. BD*( 1) C 11 - C 12 0.85 10.54 0.085 39. CR ( 1) C 13 /197. BD*( 1) C 12 - C 17 0.82 10.62 0.084 39. CR ( 1) C 13 /200. BD*( 1) C 14 - C 15 0.73 10.63 0.079 39. CR ( 1) C 13 /202. BD*( 1) C 14 - H 21 0.65 10.52 0.074 40. CR ( 1) C 14 /120. RY*( 2) C 13 1.38 10.84 0.109 40. CR ( 1) C 14 /123. RY*( 5) C 13 0.51 11.14 0.068 40. CR ( 1) C 14 /140. RY*( 2) C 15 1.61 10.75 0.118 40. CR ( 1) C 14 /195. BD*( 1) C 12 - C 13 0.83 10.62 0.084 40. CR ( 1) C 14 /199. BD*( 1) C 13 - H 22 0.68 10.51 0.076 40. CR ( 1) C 14 /203. BD*( 1) C 15 - C 16 0.69 10.62 0.077 40. CR ( 1) C 14 /204. BD*( 1) C 15 - H 20 0.68 10.52 0.076 41. CR ( 1) C 15 /130. RY*( 2) C 14 1.52 10.75 0.114 41. CR ( 1) C 15 /133. RY*( 5) C 14 0.50 11.21 0.067 41. CR ( 1) C 15 /150. RY*( 2) C 16 1.51 10.76 0.114 41. CR ( 1) C 15 /198. BD*( 1) C 13 - C 14 0.72 10.63 0.079 41. CR ( 1) C 15 /202. BD*( 1) C 14 - H 21 0.68 10.52 0.076 41. CR ( 1) C 15 /205. BD*( 1) C 16 - C 17 0.73 10.64 0.079 41. CR ( 1) C 15 /207. BD*( 1) C 16 - H 19 0.66 10.52 0.075 42. CR ( 1) C 16 /140. RY*( 2) C 15 1.60 10.75 0.117 42. CR ( 1) C 16 /160. RY*( 2) C 17 1.51 10.86 0.114 42. CR ( 1) C 16 /163. RY*( 5) C 17 0.52 11.15 0.068 42. CR ( 1) C 16 /197. BD*( 1) C 12 - C 17 0.85 10.62 0.085 42. CR ( 1) C 16 /200. BD*( 1) C 14 - C 15 0.68 10.63 0.076 42. CR ( 1) C 16 /204. BD*( 1) C 15 - H 20 0.67 10.52 0.075 42. CR ( 1) C 16 /208. BD*( 1) C 17 - H 18 0.67 10.52 0.075 43. CR ( 1) C 17 /109. RY*( 1) C 12 0.72 11.24 0.081 43. CR ( 1) C 17 /110. RY*( 2) C 12 1.45 11.35 0.115 43. CR ( 1) C 17 /150. RY*( 2) C 16 1.76 10.76 0.123 43. CR ( 1) C 17 /193. BD*( 1) C 11 - C 12 0.97 10.54 0.091 43. CR ( 1) C 17 /195. BD*( 1) C 12 - C 13 0.78 10.62 0.081 43. CR ( 1) C 17 /203. BD*( 1) C 15 - C 16 0.76 10.62 0.080 43. CR ( 1) C 17 /207. BD*( 1) C 16 - H 19 0.64 10.52 0.073 196. BD*( 2) C 12 - C 13 /114. RY*( 6) C 12 1.20 0.97 0.071 196. BD*( 2) C 12 - C 13 /121. RY*( 3) C 13 0.59 1.83 0.068 196. BD*( 2) C 12 - C 13 /122. RY*( 4) C 13 1.57 0.71 0.069 196. BD*( 2) C 12 - C 13 /191. BD*( 2) C 10 - C 11 70.78 0.02 0.064 201. BD*( 2) C 14 - C 15 /122. RY*( 4) C 13 0.51 0.71 0.042 201. BD*( 2) C 14 - C 15 /132. RY*( 4) C 14 2.14 0.69 0.084 201. BD*( 2) C 14 - C 15 /141. RY*( 3) C 15 0.90 1.65 0.084 201. BD*( 2) C 14 - C 15 /142. RY*( 4) C 15 0.62 0.92 0.052 206. BD*( 2) C 16 - C 17 /152. RY*( 4) C 16 2.21 0.69 0.089 206. BD*( 2) C 16 - C 17 /162. RY*( 4) C 17 2.41 0.73 0.095 206. BD*( 2) C 16 - C 17 /191. BD*( 2) C 10 - C 11 0.82 0.02 0.008 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C12H14) 1. BD ( 1) C 1 - C 2 1.98606 -0.58638 190(v),185(v),64(v),89(v) 179(g),182(g),180(g),181(g) 183(g),184(g) 2. BD ( 1) C 1 - C 10 1.98149 -0.60735 193(v),190(g),99(v),182(v) 55(v),178(g),180(g),181(g) 3. BD ( 1) C 1 - H 25 1.97366 -0.48655 191(v),183(v),192(v),91(v) 56(v) 4. BD ( 1) C 1 - H 26 1.97366 -0.48655 191(v),184(v),192(v),91(v) 56(v) 5. BD ( 1) C 2 - C 3 1.98290 -0.60691 188(v),185(g),179(v),74(v) 45(v),178(g),183(g),184(g) 6. BD ( 1) C 2 - H 8 1.97465 -0.48616 186(v),180(v),187(v),66(v) 46(v) 7. BD ( 1) C 2 - H 9 1.97465 -0.48616 186(v),181(v),187(v),66(v) 46(v) 8. BD ( 1) C 3 - C 4 1.99097 -0.73031 182(g),187(g),188(g),178(v) 54(v),189(g) 9. BD ( 2) C 3 - C 4 1.98715 -0.26055 183(v),184(v) 10. BD ( 1) C 3 - H 7 1.98035 -0.50602 189(v),185(g),74(v),54(v) 183(v),184(v) 11. BD ( 1) C 4 - H 5 1.98566 -0.51022 182(v),64(v),185(g) 12. BD ( 1) C 4 - H 6 1.98643 -0.51022 187(v),65(v),185(g) 13. BD ( 1) C 10 - C 11 1.98402 -0.72492 193(g),179(g),109(v),194(g) 195(v),192(g),110(v),44(v) 178(v) 14. BD ( 2) C 10 - C 11 1.91939 -0.25661 196(v),180(v),181(v),111(v) 15. BD ( 1) C 10 - H 24 1.97909 -0.50939 194(v),190(g),100(v),44(v) 180(v),181(v) 16. BD ( 1) C 11 - C 12 1.97576 -0.63986 190(g),179(v),197(g),195(g) 198(v),205(v),89(v),119(v) 159(v) 17. BD ( 1) C 11 - H 23 1.97737 -0.50087 192(v),197(v),190(g),109(v) 90(v) 18. BD ( 1) C 12 - C 13 1.97542 -0.67379 197(g),198(g),208(v),202(v) 193(g),190(v),130(v),99(v) 199(g),129(v),160(v) 19. BD ( 2) C 12 - C 13 1.62998 -0.23247 201(v),206(v),191(v),132(v) 101(v),162(v),161(v) 20. BD ( 1) C 12 - C 17 1.97436 -0.67423 195(g),205(g),193(g),199(v) 207(v),150(v),194(v),208(g) 149(v),99(v) 21. BD ( 1) C 13 - C 14 1.98060 -0.68280 193(v),195(g),200(g),204(v) 110(v),140(v),199(g),202(g) 139(v) 22. BD ( 1) C 13 - H 22 1.98226 -0.51081 197(v),200(v),110(v),129(v) 195(g),198(g) 23. BD ( 1) C 14 - C 15 1.98075 -0.68166 198(g),203(g),199(v),207(v) 120(v),150(v),202(g),204(g) 149(v),119(v) 24. BD ( 2) C 14 - C 15 1.66591 -0.23766 206(v),196(v),122(v),152(v) 25. BD ( 1) C 14 - H 21 1.98273 -0.51277 195(v),203(v),139(v),119(v) 198(g),200(g) 26. BD ( 1) C 15 - C 16 1.98078 -0.67975 205(g),200(g),202(v),208(v) 130(v),160(v),207(g),204(g) 159(v),129(v) 27. BD ( 1) C 15 - H 20 1.98326 -0.51373 198(v),205(v),129(v),149(v) 200(g),203(g) 28. BD ( 1) C 16 - C 17 1.98026 -0.68412 193(v),197(g),203(g),109(v) 204(v),140(v),208(g),207(g) 139(v) 29. BD ( 2) C 16 - C 17 1.68606 -0.23915 196(v),201(v),142(v),114(v) 30. BD ( 1) C 16 - H 19 1.98280 -0.51255 197(v),200(v),139(v),159(v) 205(g),203(g) 31. BD ( 1) C 17 - H 18 1.98147 -0.51222 195(v),203(v),110(v),149(v) 197(g),205(g) 32. CR ( 1) C 1 1.99931 -10.05339 54(v),90(v),190(v) 33. CR ( 1) C 2 1.99930 -10.05208 44(v),65(v),185(v) 34. CR ( 1) C 3 1.99912 -10.04512 75(v),185(g),189(v),188(v) 55(v) 35. CR ( 1) C 4 1.99911 -10.03624 65(v),182(v),185(g),187(v) 67(v) 36. CR ( 1) C 10 1.99908 -10.04255 100(v),193(v),190(g),194(v) 45(v) 37. CR ( 1) C 11 1.99903 -10.03570 90(v),110(v),179(v),190(g) 197(v),192(v),195(v),92(v) 38. CR ( 1) C 12 1.99901 -10.04301 120(v),160(v),190(v),100(v) 198(v),205(v),208(v),199(v) 39. CR ( 1) C 13 1.99907 -10.03687 109(v),130(v),193(v),197(v) 200(v),202(v) 40. CR ( 1) C 14 1.99910 -10.03951 140(v),120(v),195(v),203(v) 204(v),199(v),123(v) 41. CR ( 1) C 15 1.99910 -10.03995 130(v),150(v),205(v),198(v) 202(v),207(v),133(v) 42. CR ( 1) C 16 1.99911 -10.04039 140(v),160(v),197(v),200(v) 204(v),208(v),163(v) 43. CR ( 1) C 17 1.99905 -10.03675 150(v),110(v),193(v),195(v) 203(v),109(v),207(v) 44. RY*( 1) C 1 0.00307 0.78666 45. RY*( 2) C 1 0.00223 0.89010 46. RY*( 3) C 1 0.00185 1.13434 47. RY*( 4) C 1 0.00042 1.88365 48. RY*( 5) C 1 0.00030 1.36379 49. RY*( 6) C 1 0.00007 2.30847 50. RY*( 7) C 1 0.00003 2.35157 51. RY*( 8) C 1 0.00002 1.81406 52. RY*( 9) C 1 0.00000 3.81637 53. RY*( 10) C 1 0.00000 2.11501 54. RY*( 1) C 2 0.00319 0.76810 55. RY*( 2) C 2 0.00218 0.90948 56. RY*( 3) C 2 0.00187 1.12551 57. RY*( 4) C 2 0.00038 1.87809 58. RY*( 5) C 2 0.00021 1.33635 59. RY*( 6) C 2 0.00007 2.30285 60. RY*( 7) C 2 0.00003 2.34929 61. RY*( 8) C 2 0.00001 1.83011 62. RY*( 9) C 2 0.00000 3.79156 63. RY*( 10) C 2 0.00000 2.11956 64. RY*( 1) C 3 0.00406 1.14800 65. RY*( 2) C 3 0.00302 0.80585 66. RY*( 3) C 3 0.00210 0.80598 67. RY*( 4) C 3 0.00045 1.19240 68. RY*( 5) C 3 0.00008 2.40135 69. RY*( 6) C 3 0.00004 2.61160 70. RY*( 7) C 3 0.00001 1.82124 71. RY*( 8) C 3 0.00001 1.80313 72. RY*( 9) C 3 0.00000 3.47615 73. RY*( 10) C 3 0.00001 2.22978 74. RY*( 1) C 4 0.00373 1.11963 75. RY*( 2) C 4 0.00118 0.69303 76. RY*( 3) C 4 0.00007 0.74248 77. RY*( 4) C 4 0.00001 3.88030 78. RY*( 5) C 4 0.00001 1.03833 79. RY*( 6) C 4 0.00001 2.29134 80. RY*( 7) C 4 0.00000 1.78315 81. RY*( 8) C 4 0.00000 1.70032 82. RY*( 9) C 4 0.00001 2.13033 83. RY*( 10) C 4 0.00001 2.14375 84. RY*( 1) H 5 0.00070 0.60840 85. RY*( 1) H 6 0.00092 0.61445 86. RY*( 1) H 7 0.00120 0.62050 87. RY*( 1) H 8 0.00155 0.66072 88. RY*( 1) H 9 0.00155 0.66072 89. RY*( 1) C 10 0.00379 1.17510 90. RY*( 2) C 10 0.00273 0.90331 91. RY*( 3) C 10 0.00232 0.75338 92. RY*( 4) C 10 0.00052 1.19006 93. RY*( 5) C 10 0.00010 1.85555 94. RY*( 6) C 10 0.00009 2.69131 95. RY*( 7) C 10 0.00005 2.27425 96. RY*( 8) C 10 0.00001 3.66427 97. RY*( 9) C 10 0.00001 1.82791 98. RY*( 10) C 10 0.00001 2.23128 99. RY*( 1) C 11 0.00579 1.22754 100. RY*( 2) C 11 0.00295 0.88995 101. RY*( 3) C 11 0.00077 1.49589 102. RY*( 4) C 11 0.00039 1.28890 103. RY*( 5) C 11 0.00008 1.10367 104. RY*( 6) C 11 0.00006 2.38540 105. RY*( 7) C 11 0.00004 3.22136 106. RY*( 8) C 11 0.00001 1.80565 107. RY*( 9) C 11 0.00001 2.73528 108. RY*( 10) C 11 0.00001 2.57812 109. RY*( 1) C 12 0.00617 1.20709 110. RY*( 2) C 12 0.00519 1.30988 111. RY*( 3) C 12 0.00074 1.71180 112. RY*( 4) C 12 0.00060 1.81931 113. RY*( 5) C 12 0.00032 1.17523 114. RY*( 6) C 12 0.00026 1.01408 115. RY*( 7) C 12 0.00015 2.53467 116. RY*( 8) C 12 0.00008 2.73014 117. RY*( 9) C 12 0.00005 3.16822 118. RY*( 10) C 12 0.00001 2.78741 119. RY*( 1) C 13 0.00488 1.29918 120. RY*( 2) C 13 0.00243 0.79682 121. RY*( 3) C 13 0.00062 1.88053 122. RY*( 4) C 13 0.00049 0.75283 123. RY*( 5) C 13 0.00025 1.09803 124. RY*( 6) C 13 0.00009 2.40794 125. RY*( 7) C 13 0.00005 3.35159 126. RY*( 8) C 13 0.00002 1.75965 127. RY*( 9) C 13 0.00002 2.47369 128. RY*( 10) C 13 0.00001 2.85992 129. RY*( 1) C 14 0.00483 1.27795 130. RY*( 2) C 14 0.00292 0.71486 131. RY*( 3) C 14 0.00065 1.95086 132. RY*( 4) C 14 0.00039 0.73146 133. RY*( 5) C 14 0.00025 1.16590 134. RY*( 6) C 14 0.00010 2.37538 135. RY*( 7) C 14 0.00005 3.43802 136. RY*( 8) C 14 0.00001 2.19211 137. RY*( 9) C 14 0.00000 1.70110 138. RY*( 10) C 14 0.00001 2.94965 139. RY*( 1) C 15 0.00470 1.28259 140. RY*( 2) C 15 0.00268 0.70882 141. RY*( 3) C 15 0.00061 1.68947 142. RY*( 4) C 15 0.00055 0.96825 143. RY*( 5) C 15 0.00021 1.14338 144. RY*( 6) C 15 0.00010 2.37170 145. RY*( 7) C 15 0.00005 3.39448 146. RY*( 8) C 15 0.00001 2.14235 147. RY*( 9) C 15 0.00000 1.72467 148. RY*( 10) C 15 0.00001 3.04056 149. RY*( 1) C 16 0.00488 1.27628 150. RY*( 2) C 16 0.00291 0.71947 151. RY*( 3) C 16 0.00067 1.95104 152. RY*( 4) C 16 0.00037 0.73791 153. RY*( 5) C 16 0.00027 1.14506 154. RY*( 6) C 16 0.00010 2.37170 155. RY*( 7) C 16 0.00005 3.43393 156. RY*( 8) C 16 0.00001 2.19738 157. RY*( 9) C 16 0.00000 1.69400 158. RY*( 10) C 16 0.00001 2.96721 159. RY*( 1) C 17 0.00454 1.29824 160. RY*( 2) C 17 0.00249 0.81683 161. RY*( 3) C 17 0.00058 1.87987 162. RY*( 4) C 17 0.00042 0.77942 163. RY*( 5) C 17 0.00026 1.11300 164. RY*( 6) C 17 0.00009 2.46545 165. RY*( 7) C 17 0.00004 3.53596 166. RY*( 8) C 17 0.00004 2.26255 167. RY*( 9) C 17 0.00001 1.74084 168. RY*( 10) C 17 0.00001 2.85466 169. RY*( 1) H 18 0.00098 0.63328 170. RY*( 1) H 19 0.00086 0.56782 171. RY*( 1) H 20 0.00083 0.56707 172. RY*( 1) H 21 0.00086 0.56760 173. RY*( 1) H 22 0.00109 0.58501 174. RY*( 1) H 23 0.00142 0.61859 175. RY*( 1) H 24 0.00116 0.68705 176. RY*( 1) H 25 0.00159 0.66181 177. RY*( 1) H 26 0.00159 0.66181 178. BD*( 1) C 1 - C 2 0.00786 0.39401 179. BD*( 1) C 1 - C 10 0.01314 0.43471 180. BD*( 1) C 1 - H 25 0.01615 0.44687 181. BD*( 1) C 1 - H 26 0.01615 0.44687 182. BD*( 1) C 2 - C 3 0.01713 0.43166 183. BD*( 1) C 2 - H 8 0.01519 0.44877 184. BD*( 1) C 2 - H 9 0.01519 0.44877 185. BD*( 1) C 3 - C 4 0.00793 0.68633 186. BD*( 2) C 3 - C 4 0.02419 0.05851 187. BD*( 1) C 3 - H 7 0.01696 0.47527 188. BD*( 1) C 4 - H 5 0.00711 0.48439 189. BD*( 1) C 4 - H 6 0.01046 0.47664 190. BD*( 1) C 10 - C 11 0.01225 0.68511 191. BD*( 2) C 10 - C 11 0.08574 0.06259 192. BD*( 1) C 10 - H 24 0.01797 0.47239 193. BD*( 1) C 11 - C 12 0.02327 0.50335 194. BD*( 1) C 11 - H 23 0.01601 0.46330 195. BD*( 1) C 12 - C 13 0.02045 0.57847 196. BD*( 2) C 12 - C 13 0.37098 0.04622 206(v),201(v),191(v),122(g) 114(g),121(g) 197. BD*( 1) C 12 - C 17 0.02420 0.57846 198. BD*( 1) C 13 - C 14 0.01417 0.59376 199. BD*( 1) C 13 - H 22 0.01299 0.47480 200. BD*( 1) C 14 - C 15 0.01568 0.59006 201. BD*( 2) C 14 - C 15 0.33434 0.04366 206(v),196(v),132(g),141(g) 142(g),122(v) 202. BD*( 1) C 14 - H 21 0.01217 0.48000 203. BD*( 1) C 15 - C 16 0.01586 0.58506 204. BD*( 1) C 15 - H 20 0.01214 0.48104 205. BD*( 1) C 16 - C 17 0.01412 0.59827 206. BD*( 2) C 16 - C 17 0.31012 0.04541 196(v),201(v),162(g),152(g) 191(r) 207. BD*( 1) C 16 - H 19 0.01215 0.47982 208. BD*( 1) C 17 - H 18 0.01347 0.47960 ------------------------------- Total Lewis 84.36927 ( 98.1038%) Valence non-Lewis 1.50555 ( 1.7506%) Rydberg non-Lewis 0.12519 ( 0.1456%) ------------------------------- Total unit 1 86.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-44\SP\RB3LYP\6-31G(d)\C12H14\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C12H14\\0,1\C\C,1,1.535556762\C,2,1.5145682,1,113.1298776\C,3,1.3331 76779,2,125.2946856,1,180.,0\H,4,1.086593326,3,121.6640375,2,180.,0\H, 4,1.088819903,3,121.9557763,2,0.,0\H,3,1.091337894,2,116.1330308,1,0., 0\H,2,1.099485771,1,109.0745485,3,122.4450446,0\H,2,1.099485771,1,109. 0745485,3,-122.4450446,0\C,1,1.512504615,2,113.1617743,3,180.,0\C,10,1 .341351808,1,124.4119737,2,180.,0\C,11,1.47093081,10,127.7980176,1,180 .,0\C,12,1.406223998,11,118.7900315,10,180.,0\C,13,1.394183781,12,121. 3777335,11,180.,0\C,14,1.394873414,13,120.0850047,12,0.,0\C,15,1.39836 922,14,119.3434716,13,0.,0\C,16,1.391506409,15,120.4873155,14,0.,0\H,1 7,1.086213853,16,119.1522991,15,180.,0\H,16,1.087069961,15,119.9655401 ,14,180.,0\H,15,1.086607258,14,120.379346,13,180.,0\H,14,1.086961107,1 5,120.1821345,16,180.,0\H,13,1.087855229,14,119.6384101,15,180.,0\H,11 ,1.09180567,12,114.3669867,13,0.,0\H,10,1.090197301,1,115.9852953,2,0. ,0\H,1,1.100154715,2,108.9869426,3,57.39644153,0\H,1,1.100154715,2,108 .9869426,3,-57.39644153,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-465 .6654141\RMSD=7.549e-09\Dipole=0.0171881,0.,0.0060827\Quadrupole=2.737 9346,-4.988698,2.2507634,0.,-0.8729108,0.\PG=CS [SG(C12H10),X(H4)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 1 minutes 46.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 46.9 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:47:45 2019.