Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609252/Gau-26282.inp" -scrdir="/scratch/webmo-5066/609252/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26283. 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 11-Mar-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; ------------------------------- (1-chloro-1-phenylethyl)benzene ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 8 D10 0 H 9 B13 10 A12 11 D11 0 H 8 B14 9 A13 10 D12 0 H 7 B15 8 A14 9 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 17 B21 18 A20 19 D19 0 H 22 B22 17 A21 18 D20 0 H 21 B23 22 A22 17 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 19 A25 20 D24 0 Cl 1 B27 2 A26 3 D25 0 Variables: B1 1.54 B2 1.08765 B3 1.09 B4 1.08765 B5 1.53829 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.53829 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.4245 B21 1.4245 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.76 A1 109.54076 A2 109.47133 A3 109.54076 A4 109.46805 A5 120.02276 A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 109.46805 A16 119.97723 A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 120. A25 120. A26 109.47133 D1 120.22182 D2 -119.55636 D3 179.67873 D4 179.64939 D5 179.95531 D6 0. D7 0. D8 0. D9 180. D10 180. D11 180. D12 180. D13 180. D14 -60.12237 D15 0.39529 D16 179.95533 D17 0. D18 0. D19 0. D20 180. D21 180. D22 -180. D23 180. D24 -180. D25 59.77818 2 tetrahedral angles replaced. 2 tetrahedral angles replaced. 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 1.540000 3 1 0 1.025001 0.000000 1.903792 4 1 0 -0.517272 0.887983 1.903332 5 1 0 -0.505612 -0.891618 1.903792 6 6 0 -1.450317 -0.008132 -0.512682 7 6 0 -1.711295 -0.002048 -1.913059 8 6 0 -3.054512 -0.010546 -2.387290 9 6 0 -4.136752 -0.025127 -1.461145 10 6 0 -3.875774 -0.031211 -0.060769 11 6 0 -2.532557 -0.022714 0.413463 12 1 0 -2.332862 -0.027369 1.485004 13 1 0 -4.703883 -0.042369 0.647900 14 1 0 -5.164556 -0.031630 -1.824018 15 1 0 -3.254207 -0.005890 -3.458831 16 1 0 -0.883186 0.009109 -2.621727 17 6 0 0.722486 1.257577 -0.512682 18 6 0 1.269017 2.191793 0.413463 19 6 0 1.938990 3.356027 -0.060769 20 6 0 2.062432 3.586045 -1.461145 21 6 0 1.515902 2.651829 -2.387290 22 6 0 0.845928 1.487595 -1.913059 23 1 0 0.427734 0.772751 -2.621727 24 1 0 1.610358 2.827834 -3.458831 25 1 0 2.575083 4.476894 -1.824018 26 1 0 2.357185 4.070871 0.647900 27 1 0 1.174561 2.015788 1.485004 28 17 0 0.835227 -1.433808 -0.586665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.162187 1.087645 0.000000 4 H 2.163044 1.089998 1.779640 0.000000 5 H 2.162187 1.087645 1.771372 1.779640 0.000000 6 C 1.538288 2.513362 3.459280 2.740570 2.740870 7 C 2.566774 3.853848 4.696347 4.096668 4.100410 8 C 3.876765 4.975315 5.920805 5.065016 5.068192 9 C 4.387287 5.110794 6.161747 5.025347 5.025812 10 C 3.876376 4.193454 5.279969 3.997768 3.994721 11 C 2.566186 2.771903 3.857177 2.666544 2.661688 12 H 2.765543 2.333671 3.383988 2.075870 2.064256 13 H 4.748483 4.787918 5.865081 4.468712 4.463628 14 H 5.477287 6.163623 7.225523 6.027941 6.028425 15 H 4.749043 5.964747 6.860713 6.086265 6.090732 16 H 2.766506 4.254418 4.911373 4.624119 4.629708 17 C 1.538288 2.513362 2.740870 2.740570 3.459280 18 C 2.566186 2.771903 2.661688 2.666544 3.857177 19 C 3.876376 4.193454 3.994721 3.997768 5.279969 20 C 4.387287 5.110794 5.025812 5.025347 6.161747 21 C 3.876765 4.975315 5.068192 5.065016 5.920805 22 C 2.566774 3.853848 4.100410 4.096668 4.696347 23 H 2.766506 4.254418 4.629708 4.624119 4.911373 24 H 4.749043 5.964747 6.090732 6.086265 6.860713 25 H 5.477287 6.163623 6.028425 6.027941 7.225523 26 H 4.748483 4.787918 4.463628 4.468712 5.865081 27 H 2.765543 2.333671 2.064256 2.075870 3.383988 28 Cl 1.759996 2.697428 2.879965 3.663340 2.879965 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 C 2.467306 2.849000 2.467306 1.424500 0.000000 11 C 1.424500 2.467306 2.849000 2.467306 1.424500 12 H 2.184034 3.454536 3.939000 3.454536 2.184034 13 H 3.454536 3.939000 3.454536 2.184034 1.090000 14 H 3.939000 3.454536 2.184034 1.090000 2.184034 15 H 3.454536 2.184034 1.090000 2.184034 3.454536 16 H 2.184034 1.090000 2.184034 3.454536 3.939000 17 C 2.514576 3.077499 4.403181 5.114401 4.796790 18 C 3.618314 4.371258 5.602447 6.136059 5.624546 19 C 4.796790 5.294547 6.456127 7.092806 6.729403 20 C 5.114401 5.226821 6.322684 7.174291 7.092806 21 C 4.403181 4.205087 5.289321 6.322684 6.456127 22 C 3.077499 2.959464 4.205087 5.226821 5.294547 23 H 2.930004 2.382848 3.576947 4.776828 5.071986 24 H 5.107860 4.629365 5.564675 6.720075 7.058230 25 H 6.167570 6.200153 7.221270 8.090031 8.065087 26 H 5.699324 6.300770 7.426763 7.962191 7.495270 27 H 3.870011 4.893532 6.081591 6.407431 5.664407 28 Cl 2.694761 3.208431 4.516414 5.241152 4.943418 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 2.184034 2.514500 0.000000 14 H 3.454536 4.355242 2.514500 0.000000 15 H 3.939000 5.029000 4.355242 2.514500 0.000000 16 H 3.454536 4.355242 5.029000 4.355242 2.514500 17 C 3.618314 3.870011 5.699324 6.167570 5.107860 18 C 4.399546 4.364219 6.381377 7.165248 6.346970 19 C 5.624546 5.664407 7.495270 8.065087 7.058230 20 C 6.136059 6.407431 7.962191 8.090031 6.720075 21 C 5.602447 6.081591 7.426763 7.221270 5.564675 22 C 4.371258 4.893532 6.300770 6.200153 4.629365 23 H 4.313753 5.012616 6.139086 5.705880 3.855348 24 H 6.346970 6.938492 8.060580 7.533167 5.629741 25 H 7.165248 7.438141 8.917257 8.957053 7.533167 26 H 6.381377 6.284334 8.171746 8.917257 8.060580 27 H 4.364219 4.059126 6.284334 7.438141 6.938492 28 Cl 3.785950 4.038152 5.843116 6.284468 5.197284 16 17 18 19 20 16 H 0.000000 17 C 2.930004 0.000000 18 C 4.313753 1.424500 0.000000 19 C 5.071986 2.467306 1.424500 0.000000 20 C 4.776828 2.849000 2.467306 1.424500 0.000000 21 C 3.576947 2.467306 2.849000 2.467306 1.424500 22 C 2.382848 1.424500 2.467306 2.849000 2.467306 23 H 1.517122 2.184034 3.454536 3.939000 3.454536 24 H 3.855348 3.454536 3.939000 3.454536 2.184034 25 H 5.705880 3.939000 3.454536 2.184034 1.090000 26 H 6.139086 3.454536 2.184034 1.090000 2.184034 27 H 5.012616 2.184034 1.090000 2.184034 3.454536 28 Cl 3.029262 2.694761 3.785950 4.943418 5.241152 21 22 23 24 25 21 C 0.000000 22 C 1.424500 0.000000 23 H 2.184034 1.090000 0.000000 24 H 1.090000 2.184034 2.514500 0.000000 25 H 2.184034 3.454536 4.355242 2.514500 0.000000 26 H 3.454536 3.939000 5.029000 4.355242 2.514500 27 H 3.939000 3.454536 4.355242 5.029000 4.355242 28 Cl 4.516414 3.208431 3.029262 5.197284 6.284468 26 27 28 26 H 0.000000 27 H 2.514500 0.000000 28 Cl 5.843116 4.038152 0.000000 Stoichiometry C14H13Cl Framework group CS[SG(C2HCl),X(C12H12)] Deg. of freedom 41 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 -0.107537 1.025492 -0.000000 2 6 0 -1.363751 1.916292 -0.000000 3 1 0 -1.362068 2.547584 -0.885686 4 1 0 -2.254572 1.288173 0.000000 5 1 0 -1.362068 2.547584 0.885686 6 6 0 -0.107537 0.139176 1.257288 7 6 0 0.955756 -0.782305 1.479732 8 6 0 0.955756 -1.602147 2.644661 9 6 0 -0.107537 -1.500509 3.587146 10 6 0 -1.170830 -0.579028 3.364702 11 6 0 -1.170830 0.240814 2.199773 12 1 0 -1.984442 0.945913 2.029563 13 1 0 -1.984442 -0.501256 4.085873 14 1 0 -0.107537 -2.127836 4.478527 15 1 0 1.769367 -2.307246 2.814871 16 1 0 1.769367 -0.860077 0.758561 17 6 0 -0.107537 0.139176 -1.257288 18 6 0 -1.170830 0.240814 -2.199773 19 6 0 -1.170830 -0.579028 -3.364702 20 6 0 -0.107537 -1.500509 -3.587146 21 6 0 0.955756 -1.602147 -2.644661 22 6 0 0.955756 -0.782305 -1.479732 23 1 0 1.769367 -0.860077 -0.758561 24 1 0 1.769367 -2.307246 -2.814871 25 1 0 -0.107537 -2.127836 -4.478527 26 1 0 -1.984442 -0.501256 -4.085873 27 1 0 -1.984442 0.945913 -2.029563 28 17 0 1.330852 2.039703 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8252226 0.3924328 0.3517323 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 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 **** 4 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 **** 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 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 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 **** 19 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 **** 20 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 **** 21 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 **** 22 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 **** 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 **** 27 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 **** 28 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 255 basis functions, 496 primitive gaussians, 255 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1031.4469328007 Hartrees. NAtoms= 28 NActive= 28 NUniq= 16 SFac= 3.06D+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= 255 RedAO= T EigKep= 5.33D-04 NBF= 140 115 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 140 115 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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') (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") (A") (A') (A') (A") (A") (A') (A") (A') (A") (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) = -1001.48791028 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0074 ********************************************************************** 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') (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") (A') (A") (A') (A") (A") (A') (A") (A') (A") (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 -- -101.52974 -10.26198 -10.20909 -10.20908 -10.19958 Alpha occ. eigenvalues -- -10.19958 -10.19943 -10.19943 -10.19850 -10.19850 Alpha occ. eigenvalues -- -10.19834 -10.19834 -10.19697 -10.19696 -10.18804 Alpha occ. eigenvalues -- -9.44710 -7.21093 -7.20124 -7.20106 -0.89266 Alpha occ. eigenvalues -- -0.83829 -0.83265 -0.76950 -0.74779 -0.74060 Alpha occ. eigenvalues -- -0.73380 -0.71597 -0.64307 -0.60954 -0.60061 Alpha occ. eigenvalues -- -0.59503 -0.55635 -0.51749 -0.51653 -0.46800 Alpha occ. eigenvalues -- -0.46444 -0.46004 -0.44957 -0.44564 -0.43110 Alpha occ. eigenvalues -- -0.42962 -0.40914 -0.39921 -0.38421 -0.37679 Alpha occ. eigenvalues -- -0.36616 -0.35794 -0.35246 -0.34558 -0.34244 Alpha occ. eigenvalues -- -0.33406 -0.29499 -0.28966 -0.25144 -0.25042 Alpha occ. eigenvalues -- -0.24596 -0.23202 Alpha virt. eigenvalues -- -0.02999 -0.01511 -0.00108 0.00411 0.05640 Alpha virt. eigenvalues -- 0.07961 0.10344 0.11338 0.12871 0.13851 Alpha virt. eigenvalues -- 0.13852 0.14751 0.15937 0.16501 0.16514 Alpha virt. eigenvalues -- 0.16673 0.17047 0.18104 0.18598 0.21805 Alpha virt. eigenvalues -- 0.23585 0.23959 0.26494 0.27452 0.29748 Alpha virt. eigenvalues -- 0.30113 0.30919 0.32135 0.33105 0.33758 Alpha virt. eigenvalues -- 0.36610 0.38166 0.44132 0.45263 0.46472 Alpha virt. eigenvalues -- 0.48034 0.50549 0.50826 0.50939 0.52408 Alpha virt. eigenvalues -- 0.53056 0.53956 0.54066 0.55123 0.55282 Alpha virt. eigenvalues -- 0.56373 0.57033 0.58303 0.58950 0.59569 Alpha virt. eigenvalues -- 0.60181 0.60447 0.60729 0.61205 0.61211 Alpha virt. eigenvalues -- 0.61674 0.61783 0.62708 0.64727 0.65015 Alpha virt. eigenvalues -- 0.66413 0.68975 0.69800 0.72901 0.73647 Alpha virt. eigenvalues -- 0.76747 0.80362 0.80968 0.82153 0.82780 Alpha virt. eigenvalues -- 0.83519 0.83654 0.84816 0.84877 0.85597 Alpha virt. eigenvalues -- 0.85724 0.87750 0.88750 0.89982 0.90611 Alpha virt. eigenvalues -- 0.91449 0.93168 0.93307 0.94762 0.95460 Alpha virt. eigenvalues -- 0.97353 0.98035 0.98885 1.00628 1.02291 Alpha virt. eigenvalues -- 1.02861 1.05601 1.06435 1.08397 1.10760 Alpha virt. eigenvalues -- 1.11409 1.13064 1.13306 1.15778 1.19303 Alpha virt. eigenvalues -- 1.19484 1.21128 1.25571 1.27809 1.28129 Alpha virt. eigenvalues -- 1.31721 1.36154 1.39479 1.41058 1.43224 Alpha virt. eigenvalues -- 1.43750 1.44983 1.45611 1.46492 1.47893 Alpha virt. eigenvalues -- 1.48573 1.49066 1.51121 1.51165 1.53896 Alpha virt. eigenvalues -- 1.60137 1.68483 1.76286 1.76457 1.77535 Alpha virt. eigenvalues -- 1.78171 1.80957 1.82664 1.83475 1.84653 Alpha virt. eigenvalues -- 1.87535 1.89298 1.90199 1.90534 1.92664 Alpha virt. eigenvalues -- 1.96104 1.96910 1.97517 2.00640 2.01688 Alpha virt. eigenvalues -- 2.02421 2.04150 2.09217 2.09847 2.11308 Alpha virt. eigenvalues -- 2.11322 2.12889 2.13695 2.13720 2.18623 Alpha virt. eigenvalues -- 2.23364 2.25537 2.26881 2.27753 2.28516 Alpha virt. eigenvalues -- 2.28993 2.30047 2.31329 2.36197 2.36470 Alpha virt. eigenvalues -- 2.37862 2.45206 2.54943 2.55761 2.57535 Alpha virt. eigenvalues -- 2.58688 2.59829 2.60047 2.60975 2.67241 Alpha virt. eigenvalues -- 2.68597 2.70341 2.71121 2.73367 2.74519 Alpha virt. eigenvalues -- 2.76907 2.78243 2.82988 2.94510 3.03703 Alpha virt. eigenvalues -- 3.05027 3.32751 3.33143 4.05196 4.06259 Alpha virt. eigenvalues -- 4.10207 4.11521 4.12877 4.16704 4.21219 Alpha virt. eigenvalues -- 4.30477 4.32147 4.35326 4.36132 4.39466 Alpha virt. eigenvalues -- 4.54952 4.69129 4.70393 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.52974 -10.26198 -10.20909 -10.20908 -10.19958 1 1 C 1S -0.00002 0.99351 0.00000 -0.00284 0.00000 2 2S 0.00002 0.05117 0.00000 0.00048 0.00000 3 2PX 0.00005 0.00048 0.00000 0.00009 0.00000 4 2PY 0.00004 0.00036 0.00000 0.00012 0.00000 5 2PZ 0.00000 0.00000 -0.00011 0.00000 -0.00004 6 3S 0.00038 -0.03240 0.00000 -0.00206 0.00000 7 3PX -0.00014 0.00255 0.00000 -0.00070 0.00000 8 3PY 0.00001 0.00188 0.00000 0.00091 0.00000 9 3PZ 0.00000 0.00000 0.00344 0.00000 0.00005 10 4XX -0.00007 -0.00824 0.00000 0.00006 0.00000 11 4YY -0.00006 -0.00827 0.00000 -0.00022 0.00000 12 4ZZ -0.00002 -0.00847 0.00000 -0.00045 0.00000 13 4XY -0.00003 0.00002 0.00000 -0.00002 0.00000 14 4XZ 0.00000 0.00000 0.00002 0.00000 -0.00002 15 4YZ 0.00000 0.00000 0.00019 0.00000 -0.00003 16 2 C 1S -0.00001 0.00121 0.00000 -0.00002 0.00000 17 2S 0.00000 -0.00049 0.00000 -0.00005 0.00000 18 2PX -0.00003 0.00016 0.00000 0.00001 0.00000 19 2PY 0.00001 -0.00007 0.00000 0.00005 0.00000 20 2PZ 0.00000 0.00000 0.00006 0.00000 -0.00004 21 3S -0.00003 0.00808 0.00000 -0.00051 0.00000 22 3PX -0.00009 0.00262 0.00000 -0.00024 0.00000 23 3PY 0.00005 -0.00250 0.00000 -0.00038 0.00000 24 3PZ 0.00000 0.00000 -0.00056 0.00000 0.00029 25 4XX -0.00004 -0.00030 0.00000 0.00001 0.00000 26 4YY -0.00002 -0.00014 0.00000 0.00009 0.00000 27 4ZZ -0.00002 -0.00024 0.00000 0.00004 0.00000 28 4XY 0.00000 0.00010 0.00000 -0.00003 0.00000 29 4XZ 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-0.000587 -0.083097 7 8 9 10 11 12 1 C -0.057096 0.005006 0.000212 0.006539 -0.050620 -0.016889 2 C 0.006347 -0.000132 -0.000006 0.000200 -0.013085 0.008608 3 H -0.000094 0.000002 0.000000 -0.000014 0.000804 0.000276 4 H -0.000216 -0.000005 -0.000011 0.000276 0.000064 -0.000020 5 H -0.000206 -0.000004 -0.000009 0.000180 0.000629 0.000839 6 C 0.525040 -0.018350 -0.032145 -0.024402 0.554545 -0.039924 7 C 4.976002 0.516267 -0.034356 -0.038453 -0.045276 0.004949 8 C 0.516267 4.889354 0.534623 -0.026650 -0.038805 0.000302 9 C -0.034356 0.534623 4.866854 0.540571 -0.033323 0.004095 10 C -0.038453 -0.026650 0.540571 4.900130 0.508105 -0.042679 11 C -0.045276 -0.038805 -0.033323 0.508105 4.954375 0.355359 12 H 0.004949 0.000302 0.004095 -0.042679 0.355359 0.593011 13 H 0.000697 0.003978 -0.041163 0.355764 -0.037773 -0.004578 14 H 0.004167 -0.041202 0.358395 -0.041302 0.004129 -0.000147 15 H -0.037596 0.356249 -0.040945 0.003989 0.000689 0.000013 16 H 0.352222 -0.038227 0.004119 0.000386 0.004757 -0.000155 17 C -0.014398 0.000350 -0.000013 -0.000080 0.000844 0.000150 18 C -0.000406 0.000016 -0.000001 -0.000000 0.000030 -0.000046 19 C 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000011 0.000001 -0.000000 -0.000000 -0.000001 -0.000000 21 C 0.000222 -0.000061 0.000001 -0.000000 0.000016 0.000000 22 C -0.002665 0.000222 -0.000011 0.000002 -0.000406 0.000005 23 H -0.007056 0.001650 -0.000033 0.000007 -0.000263 -0.000000 24 H 0.000047 -0.000000 -0.000000 0.000000 0.000000 -0.000000 25 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 26 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 27 H 0.000005 0.000000 -0.000000 0.000000 -0.000046 -0.000066 28 Cl -0.004265 -0.000119 0.000007 -0.000158 0.002939 0.000163 13 14 15 16 17 18 1 C -0.000162 0.000008 -0.000152 -0.006248 0.309762 -0.050620 2 C 0.000012 -0.000000 0.000002 0.000073 -0.048371 -0.013085 3 H -0.000000 -0.000000 -0.000000 0.000000 -0.007355 0.000629 4 H 0.000001 0.000000 0.000000 -0.000003 -0.006752 0.000064 5 H 0.000003 0.000000 0.000000 -0.000003 0.005113 0.000804 6 C 0.003653 0.000614 0.003262 -0.048605 -0.048039 0.000844 7 C 0.000697 0.004167 -0.037596 0.352222 -0.014398 -0.000406 8 C 0.003978 -0.041202 0.356249 -0.038227 0.000350 0.000016 9 C -0.041163 0.358395 -0.040945 0.004119 -0.000013 -0.000001 10 C 0.355764 -0.041302 0.003989 0.000386 -0.000080 -0.000000 11 C -0.037773 0.004129 0.000689 0.004757 0.000844 0.000030 12 H -0.004578 -0.000147 0.000013 -0.000155 0.000150 -0.000046 13 H 0.590054 -0.004671 -0.000156 0.000013 0.000001 0.000000 14 H -0.004671 0.591492 -0.004558 -0.000159 0.000000 0.000000 15 H -0.000156 -0.004558 0.588439 -0.004586 -0.000005 0.000000 16 H 0.000013 -0.000159 -0.004586 0.608901 -0.002712 -0.000263 17 C 0.000001 0.000000 -0.000005 -0.002712 4.797971 0.554545 18 C 0.000000 0.000000 0.000000 -0.000263 0.554545 4.954375 19 C 0.000000 -0.000000 0.000000 0.000007 -0.024402 0.508105 20 C -0.000000 0.000000 -0.000000 -0.000033 -0.032145 -0.033323 21 C 0.000000 -0.000000 -0.000000 0.001650 -0.018350 -0.038805 22 C 0.000000 -0.000000 0.000047 -0.007056 0.525040 -0.045276 23 H -0.000000 0.000000 0.000022 -0.004960 -0.048605 0.004757 24 H 0.000000 -0.000000 -0.000000 0.000022 0.003262 0.000689 25 H 0.000000 -0.000000 -0.000000 0.000000 0.000614 0.004129 26 H -0.000000 0.000000 0.000000 -0.000000 0.003653 -0.037773 27 H -0.000000 0.000000 -0.000000 -0.000000 -0.039924 0.355359 28 Cl 0.000005 -0.000000 0.000008 0.001600 -0.083097 0.002939 19 20 21 22 23 24 1 C 0.006539 0.000212 0.005006 -0.057096 -0.006248 -0.000152 2 C 0.000200 -0.000006 -0.000132 0.006347 0.000073 0.000002 3 H 0.000180 -0.000009 -0.000004 -0.000206 -0.000003 0.000000 4 H 0.000276 -0.000011 -0.000005 -0.000216 -0.000003 0.000000 5 H -0.000014 0.000000 0.000002 -0.000094 0.000000 -0.000000 6 C -0.000080 -0.000013 0.000350 -0.014398 -0.002712 -0.000005 7 C 0.000002 -0.000011 0.000222 -0.002665 -0.007056 0.000047 8 C -0.000000 0.000001 -0.000061 0.000222 0.001650 -0.000000 9 C -0.000000 -0.000000 0.000001 -0.000011 -0.000033 -0.000000 10 C -0.000000 -0.000000 -0.000000 0.000002 0.000007 0.000000 11 C -0.000000 -0.000001 0.000016 -0.000406 -0.000263 0.000000 12 H 0.000000 -0.000000 0.000000 0.000005 -0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H 0.000000 -0.000000 -0.000000 0.000047 0.000022 -0.000000 16 H 0.000007 -0.000033 0.001650 -0.007056 -0.004960 0.000022 17 C -0.024402 -0.032145 -0.018350 0.525040 -0.048605 0.003262 18 C 0.508105 -0.033323 -0.038805 -0.045276 0.004757 0.000689 19 C 4.900130 0.540571 -0.026650 -0.038453 0.000386 0.003989 20 C 0.540571 4.866854 0.534623 -0.034356 0.004119 -0.040945 21 C -0.026650 0.534623 4.889354 0.516267 -0.038227 0.356249 22 C -0.038453 -0.034356 0.516267 4.976002 0.352222 -0.037596 23 H 0.000386 0.004119 -0.038227 0.352222 0.608901 -0.004586 24 H 0.003989 -0.040945 0.356249 -0.037596 -0.004586 0.588439 25 H -0.041302 0.358395 -0.041202 0.004167 -0.000159 -0.004558 26 H 0.355764 -0.041163 0.003978 0.000697 0.000013 -0.000156 27 H -0.042679 0.004095 0.000302 0.004949 -0.000155 0.000013 28 Cl -0.000158 0.000007 -0.000119 -0.004265 0.001600 0.000008 25 26 27 28 1 C 0.000008 -0.000162 -0.016889 0.268574 2 C -0.000000 0.000012 0.008608 -0.076411 3 H 0.000000 0.000003 0.000839 -0.000587 4 H 0.000000 0.000001 -0.000020 0.005974 5 H -0.000000 -0.000000 0.000276 -0.000587 6 C 0.000000 0.000001 0.000150 -0.083097 7 C -0.000000 0.000000 0.000005 -0.004265 8 C -0.000000 0.000000 0.000000 -0.000119 9 C 0.000000 -0.000000 -0.000000 0.000007 10 C -0.000000 0.000000 0.000000 -0.000158 11 C 0.000000 0.000000 -0.000046 0.002939 12 H 0.000000 -0.000000 -0.000066 0.000163 13 H 0.000000 -0.000000 -0.000000 0.000005 14 H -0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 -0.000000 0.000008 16 H 0.000000 -0.000000 -0.000000 0.001600 17 C 0.000614 0.003653 -0.039924 -0.083097 18 C 0.004129 -0.037773 0.355359 0.002939 19 C -0.041302 0.355764 -0.042679 -0.000158 20 C 0.358395 -0.041163 0.004095 0.000007 21 C -0.041202 0.003978 0.000302 -0.000119 22 C 0.004167 0.000697 0.004949 -0.004265 23 H -0.000159 0.000013 -0.000155 0.001600 24 H -0.004558 -0.000156 0.000013 0.000008 25 H 0.591492 -0.004671 -0.000147 -0.000000 26 H -0.004671 0.590054 -0.004578 0.000005 27 H -0.000147 -0.004578 0.593011 0.000163 28 Cl -0.000000 0.000005 0.000163 16.999406 Mulliken charges: 1 1 C -0.268181 2 C -0.469078 3 H 0.172570 4 H 0.169708 5 H 0.172570 6 C 0.172941 7 C -0.143870 8 C -0.144465 9 C -0.126862 10 C -0.142409 11 C -0.167685 12 H 0.136732 13 H 0.134321 14 H 0.133233 15 H 0.135279 16 H 0.139259 17 C 0.172941 18 C -0.167685 19 C -0.142409 20 C -0.126862 21 C -0.144465 22 C -0.143870 23 H 0.139259 24 H 0.135279 25 H 0.133233 26 H 0.134321 27 H 0.136732 28 Cl -0.030534 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.268181 2 C 0.045770 6 C 0.172941 7 C -0.004611 8 C -0.009186 9 C 0.006371 10 C -0.008088 11 C -0.030953 17 C 0.172941 18 C -0.030953 19 C -0.008088 20 C 0.006371 21 C -0.009186 22 C -0.004611 28 Cl -0.030534 Electronic spatial extent (au): = 3483.5034 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4493 Y= -1.2694 Z= -0.0000 Tot= 1.9266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.8320 YY= -95.1168 ZZ= -88.0324 XY= -8.2774 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1617 YY= -4.1231 ZZ= 2.9613 XY= -8.2774 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1409 YYY= 5.0961 ZZZ= 0.0000 XYY= 5.6216 XXY= 1.0106 XXZ= 0.0000 XZZ= -17.9033 YZZ= -25.9191 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.8671 YYYY= -1094.2619 ZZZZ= -2801.9303 XXXY= 24.5049 XXXZ= -0.0000 YYYX= 15.4854 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -289.4590 XXZZ= -579.8528 YYZZ= -622.5827 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -6.6042 N-N= 1.031446932801D+03 E-N=-4.408657197109D+03 KE= 9.941522709193D+02 Symmetry A' KE= 7.152508234749D+02 Symmetry A" KE= 2.789014474444D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.529743 136.906879 2 O -10.261984 15.893995 3 O -10.209092 15.885223 4 O -10.209080 15.882206 5 O -10.199582 15.878590 6 O -10.199582 15.878589 7 O -10.199431 15.880759 8 O -10.199431 15.880706 9 O -10.198497 15.883286 10 O -10.198497 15.883256 11 O -10.198338 15.887297 12 O -10.198338 15.887220 13 O -10.196966 15.883930 14 O -10.196958 15.882740 15 O -10.188039 15.881770 16 O -9.447105 21.545731 17 O -7.210927 20.528186 18 O -7.201238 20.548702 19 O -7.201062 20.551029 20 O -0.892659 1.853351 21 O -0.838294 1.472687 22 O -0.832646 1.815203 23 O -0.769497 2.021580 24 O -0.747794 1.510198 25 O -0.740603 1.569177 26 O -0.733805 1.613594 27 O -0.715971 1.557892 28 O -0.643068 1.600524 29 O -0.609536 1.402419 30 O -0.600607 1.451516 31 O -0.595030 1.481598 32 O -0.556350 1.467178 33 O -0.517486 1.147965 34 O -0.516527 1.005359 35 O -0.467999 1.449608 36 O -0.464436 1.375829 37 O -0.460044 1.332673 38 O -0.449566 1.190279 39 O -0.445639 1.201311 40 O -0.431103 1.375816 41 O -0.429620 1.252899 42 O -0.409141 1.284504 43 O -0.399207 1.527367 44 O -0.384213 1.299666 45 O -0.376793 1.243830 46 O -0.366156 1.230093 47 O -0.357944 1.288933 48 O -0.352458 1.310624 49 O -0.345575 1.182708 50 O -0.342443 1.525717 51 O -0.334060 1.486961 52 O -0.294991 2.087105 53 O -0.289665 2.171869 54 O -0.251437 1.312181 55 O -0.250420 1.119878 56 O -0.245957 1.127550 57 O -0.232016 1.278399 58 V -0.029987 1.508034 59 V -0.015106 1.333818 60 V -0.001075 1.395602 61 V 0.004108 1.461380 62 V 0.056403 1.914433 63 V 0.079610 1.071690 64 V 0.103441 0.967334 65 V 0.113382 1.158066 66 V 0.128712 1.095897 67 V 0.138509 1.105944 68 V 0.138525 1.508362 69 V 0.147510 1.485172 70 V 0.159373 1.369694 71 V 0.165007 1.284052 72 V 0.165136 1.123472 73 V 0.166725 1.164438 74 V 0.170470 1.247063 75 V 0.181036 1.219674 76 V 0.185977 1.255181 77 V 0.218053 1.426743 78 V 0.235855 1.859369 79 V 0.239587 1.983492 80 V 0.264941 1.577905 81 V 0.274523 1.429951 82 V 0.297485 1.593591 83 V 0.301126 1.737973 84 V 0.309195 1.623640 85 V 0.321347 1.717339 86 V 0.331048 1.655486 87 V 0.337583 1.808251 88 V 0.366100 1.698286 89 V 0.381662 2.092223 90 V 0.441316 2.395990 91 V 0.452629 2.492420 92 V 0.464724 2.618848 93 V 0.480336 2.209559 94 V 0.505494 2.267179 95 V 0.508264 1.865982 96 V 0.509393 2.280786 97 V 0.524078 2.202530 98 V 0.530564 2.426212 99 V 0.539562 2.062311 100 V 0.540663 2.118665 101 V 0.551229 1.958914 102 V 0.552821 2.090352 103 V 0.563728 2.144746 104 V 0.570327 2.181600 105 V 0.583034 2.273314 106 V 0.589498 2.132267 107 V 0.595686 1.989341 108 V 0.601815 2.012857 109 V 0.604467 2.049102 110 V 0.607295 2.145282 111 V 0.612051 2.320359 112 V 0.612113 2.335511 113 V 0.616745 2.073168 114 V 0.617827 2.192811 115 V 0.627081 2.041087 116 V 0.647266 2.199201 117 V 0.650152 2.346726 118 V 0.664127 2.269882 119 V 0.689752 2.677896 120 V 0.698004 2.277552 121 V 0.729013 2.315737 122 V 0.736467 2.506344 123 V 0.767473 2.234999 124 V 0.803621 2.400516 125 V 0.809678 2.450128 126 V 0.821525 2.712070 127 V 0.827797 2.678648 128 V 0.835192 2.800992 129 V 0.836541 2.717333 130 V 0.848164 2.589851 131 V 0.848768 2.544449 132 V 0.855974 2.502759 133 V 0.857242 2.603743 134 V 0.877496 2.587474 135 V 0.887503 2.652220 136 V 0.899821 2.524473 137 V 0.906113 2.603041 138 V 0.914489 2.626698 139 V 0.931678 2.480620 140 V 0.933066 2.514461 141 V 0.947622 2.549818 142 V 0.954604 2.339083 143 V 0.973528 2.529678 144 V 0.980350 2.514273 145 V 0.988854 2.624995 146 V 1.006276 2.423481 147 V 1.022912 2.483295 148 V 1.028608 2.592050 149 V 1.056010 2.370452 150 V 1.064354 2.189267 151 V 1.083966 2.373540 152 V 1.107598 2.442643 153 V 1.114095 2.444409 154 V 1.130639 2.433251 155 V 1.133055 2.359033 156 V 1.157785 2.337660 157 V 1.193026 2.465695 158 V 1.194836 2.680706 159 V 1.211284 2.429482 160 V 1.255711 2.549595 161 V 1.278094 2.582392 162 V 1.281290 2.508182 163 V 1.317208 2.644054 164 V 1.361538 2.483582 165 V 1.394786 2.573992 166 V 1.410578 2.570394 167 V 1.432240 2.606973 168 V 1.437498 2.566977 169 V 1.449826 2.592886 170 V 1.456112 2.644867 171 V 1.464924 2.653261 172 V 1.478926 2.654428 173 V 1.485733 2.667218 174 V 1.490660 2.679281 175 V 1.511205 2.683107 176 V 1.511649 2.711388 177 V 1.538963 2.726738 178 V 1.601375 2.866025 179 V 1.684834 2.893554 180 V 1.762861 3.182871 181 V 1.764568 3.012296 182 V 1.775351 3.158545 183 V 1.781707 3.234058 184 V 1.809569 3.222660 185 V 1.826644 3.170397 186 V 1.834749 3.120271 187 V 1.846533 3.163747 188 V 1.875352 3.183932 189 V 1.892982 3.157324 190 V 1.901987 3.392732 191 V 1.905337 3.305484 192 V 1.926637 3.410142 193 V 1.961037 3.542077 194 V 1.969099 3.460925 195 V 1.975172 3.478480 196 V 2.006398 3.412066 197 V 2.016879 3.499519 198 V 2.024214 3.545636 199 V 2.041505 3.579693 200 V 2.092167 3.492507 201 V 2.098465 3.482833 202 V 2.113084 3.497322 203 V 2.113222 3.531569 204 V 2.128886 3.335383 205 V 2.136953 3.346945 206 V 2.137201 3.365165 207 V 2.186233 3.402963 208 V 2.233637 3.541492 209 V 2.255374 3.505323 210 V 2.268812 3.623936 211 V 2.277533 3.524718 212 V 2.285163 3.582158 213 V 2.289933 3.555094 214 V 2.300466 3.683690 215 V 2.313293 3.619939 216 V 2.361967 3.743830 217 V 2.364701 3.702202 218 V 2.378624 3.732231 219 V 2.452063 3.783903 220 V 2.549430 4.263973 221 V 2.557611 3.992468 222 V 2.575354 3.985382 223 V 2.586881 4.093669 224 V 2.598294 4.011290 225 V 2.600469 3.903656 226 V 2.609749 4.093710 227 V 2.672405 4.256210 228 V 2.685968 4.385688 229 V 2.703410 4.416897 230 V 2.711210 4.397025 231 V 2.733665 4.468082 232 V 2.745190 4.453893 233 V 2.769066 4.444847 234 V 2.782427 4.495948 235 V 2.829881 4.431295 236 V 2.945104 4.452153 237 V 3.037025 4.841129 238 V 3.050270 4.863604 239 V 3.327506 5.169240 240 V 3.331435 5.103642 241 V 4.051962 10.156760 242 V 4.062590 10.159839 243 V 4.102071 10.148925 244 V 4.115207 10.153136 245 V 4.128768 10.208660 246 V 4.167040 10.232664 247 V 4.212190 11.130898 248 V 4.304771 10.227201 249 V 4.321473 11.733066 250 V 4.353261 10.161195 251 V 4.361318 12.136451 252 V 4.394663 10.253741 253 V 4.549522 10.649618 254 V 4.691291 10.464521 255 V 4.703928 10.517772 Total kinetic energy from orbitals= 9.941522709193D+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: (1-chloro-1-phenylethyl)benzene Storage needed: 197710 in NPA, 261668 in NBO ( 104853400 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99877 -10.12746 2 C 1 S Val( 2S) 0.94551 -0.25980 3 C 1 S Ryd( 3S) 0.00097 1.62166 4 C 1 S Ryd( 4S) 0.00003 4.32962 5 C 1 px Val( 2p) 0.98012 -0.16217 6 C 1 px Ryd( 3p) 0.00777 0.97048 7 C 1 py Val( 2p) 1.03301 -0.14300 8 C 1 py Ryd( 3p) 0.00562 0.80717 9 C 1 pz Val( 2p) 1.08156 -0.11862 10 C 1 pz Ryd( 3p) 0.00481 0.71167 11 C 1 dxy Ryd( 3d) 0.00185 2.18414 12 C 1 dxz Ryd( 3d) 0.00074 2.05709 13 C 1 dyz Ryd( 3d) 0.00120 2.30618 14 C 1 dx2y2 Ryd( 3d) 0.00108 2.02240 15 C 1 dz2 Ryd( 3d) 0.00135 2.19219 16 C 2 S Cor( 1S) 1.99937 -10.04980 17 C 2 S Val( 2S) 1.09217 -0.26570 18 C 2 S Ryd( 3S) 0.00066 1.42492 19 C 2 S Ryd( 4S) 0.00002 4.21967 20 C 2 px Val( 2p) 1.11909 -0.09555 21 C 2 px Ryd( 3p) 0.00228 0.57934 22 C 2 py Val( 2p) 1.19798 -0.09508 23 C 2 py Ryd( 3p) 0.00303 0.73460 24 C 2 pz Val( 2p) 1.27097 -0.10341 25 C 2 pz Ryd( 3p) 0.00291 0.90375 26 C 2 dxy Ryd( 3d) 0.00100 2.21697 27 C 2 dxz Ryd( 3d) 0.00011 1.86860 28 C 2 dyz Ryd( 3d) 0.00115 2.23978 29 C 2 dx2y2 Ryd( 3d) 0.00030 1.93976 30 C 2 dz2 Ryd( 3d) 0.00078 2.13622 31 H 3 S Val( 1S) 0.74753 0.09209 32 H 3 S Ryd( 2S) 0.00119 0.68840 33 H 4 S Val( 1S) 0.75760 0.07083 34 H 4 S Ryd( 2S) 0.00111 0.74836 35 H 5 S Val( 1S) 0.74753 0.09209 36 H 5 S Ryd( 2S) 0.00119 0.68840 37 C 6 S Cor( 1S) 1.99899 -10.05904 38 C 6 S Val( 2S) 0.88123 -0.15372 39 C 6 S Ryd( 3S) 0.00124 1.07608 40 C 6 S Ryd( 4S) 0.00004 4.29616 41 C 6 px Val( 2p) 1.07664 -0.07169 42 C 6 px Ryd( 3p) 0.00437 0.90776 43 C 6 py Val( 2p) 1.03509 -0.08005 44 C 6 py Ryd( 3p) 0.00373 0.93063 45 C 6 pz Val( 2p) 1.03462 -0.06924 46 C 6 pz Ryd( 3p) 0.00479 1.05141 47 C 6 dxy Ryd( 3d) 0.00057 2.30565 48 C 6 dxz Ryd( 3d) 0.00053 2.30666 49 C 6 dyz Ryd( 3d) 0.00061 2.22148 50 C 6 dx2y2 Ryd( 3d) 0.00054 2.08637 51 C 6 dz2 Ryd( 3d) 0.00064 2.15503 52 C 7 S Cor( 1S) 1.99906 -10.05090 53 C 7 S Val( 2S) 0.95638 -0.17126 54 C 7 S Ryd( 3S) 0.00066 1.11318 55 C 7 S Ryd( 4S) 0.00004 4.16550 56 C 7 px Val( 2p) 1.11400 -0.06019 57 C 7 px Ryd( 3p) 0.00364 0.95944 58 C 7 py Val( 2p) 1.02325 -0.07296 59 C 7 py Ryd( 3p) 0.00246 0.69313 60 C 7 pz Val( 2p) 1.09913 -0.06704 61 C 7 pz Ryd( 3p) 0.00355 0.98518 62 C 7 dxy Ryd( 3d) 0.00045 2.26398 63 C 7 dxz Ryd( 3d) 0.00082 2.17792 64 C 7 dyz Ryd( 3d) 0.00042 2.25392 65 C 7 dx2y2 Ryd( 3d) 0.00056 2.04536 66 C 7 dz2 Ryd( 3d) 0.00048 2.08382 67 C 8 S Cor( 1S) 1.99915 -10.05897 68 C 8 S Val( 2S) 0.97594 -0.18687 69 C 8 S Ryd( 3S) 0.00052 1.19673 70 C 8 S Ryd( 4S) 0.00003 4.02427 71 C 8 px Val( 2p) 1.11591 -0.06610 72 C 8 px Ryd( 3p) 0.00382 0.91246 73 C 8 py Val( 2p) 1.08099 -0.07739 74 C 8 py Ryd( 3p) 0.00287 0.83578 75 C 8 pz Val( 2p) 1.03964 -0.05468 76 C 8 pz Ryd( 3p) 0.00325 0.68560 77 C 8 dxy Ryd( 3d) 0.00076 2.13080 78 C 8 dxz Ryd( 3d) 0.00051 2.24579 79 C 8 dyz Ryd( 3d) 0.00048 2.23181 80 C 8 dx2y2 Ryd( 3d) 0.00037 1.95964 81 C 8 dz2 Ryd( 3d) 0.00064 2.12285 82 C 9 S Cor( 1S) 1.99915 -10.05868 83 C 9 S Val( 2S) 0.97925 -0.18909 84 C 9 S Ryd( 3S) 0.00046 1.16237 85 C 9 S Ryd( 4S) 0.00003 4.04741 86 C 9 px Val( 2p) 1.03903 -0.05628 87 C 9 px Ryd( 3p) 0.00319 0.67526 88 C 9 py Val( 2p) 1.07184 -0.07693 89 C 9 py Ryd( 3p) 0.00262 0.79784 90 C 9 pz Val( 2p) 1.13265 -0.06608 91 C 9 pz Ryd( 3p) 0.00378 0.95573 92 C 9 dxy Ryd( 3d) 0.00046 2.24278 93 C 9 dxz Ryd( 3d) 0.00049 2.22958 94 C 9 dyz Ryd( 3d) 0.00074 2.12000 95 C 9 dx2y2 Ryd( 3d) 0.00052 2.04444 96 C 9 dz2 Ryd( 3d) 0.00053 2.03023 97 C 10 S Cor( 1S) 1.99915 -10.05902 98 C 10 S Val( 2S) 0.97531 -0.18643 99 C 10 S Ryd( 3S) 0.00056 1.20294 100 C 10 S Ryd( 4S) 0.00003 4.02446 101 C 10 px Val( 2p) 1.11638 -0.06625 102 C 10 px Ryd( 3p) 0.00383 0.90989 103 C 10 py Val( 2p) 1.02387 -0.07142 104 C 10 py Ryd( 3p) 0.00242 0.66164 105 C 10 pz Val( 2p) 1.09650 -0.06045 106 C 10 pz Ryd( 3p) 0.00371 0.85685 107 C 10 dxy Ryd( 3d) 0.00042 2.21172 108 C 10 dxz Ryd( 3d) 0.00084 2.15600 109 C 10 dyz Ryd( 3d) 0.00043 2.23488 110 C 10 dx2y2 Ryd( 3d) 0.00058 2.00600 111 C 10 dz2 Ryd( 3d) 0.00048 2.07418 112 C 11 S Cor( 1S) 1.99906 -10.05309 113 C 11 S Val( 2S) 0.96040 -0.17643 114 C 11 S Ryd( 3S) 0.00062 1.10888 115 C 11 S Ryd( 4S) 0.00004 4.13190 116 C 11 px Val( 2p) 1.12096 -0.06694 117 C 11 px Ryd( 3p) 0.00360 0.90808 118 C 11 py Val( 2p) 1.09092 -0.08411 119 C 11 py Ryd( 3p) 0.00231 0.88587 120 C 11 pz Val( 2p) 1.04845 -0.05961 121 C 11 pz Ryd( 3p) 0.00285 0.81728 122 C 11 dxy Ryd( 3d) 0.00075 2.15758 123 C 11 dxz Ryd( 3d) 0.00050 2.27618 124 C 11 dyz Ryd( 3d) 0.00048 2.25113 125 C 11 dx2y2 Ryd( 3d) 0.00036 1.99394 126 C 11 dz2 Ryd( 3d) 0.00064 2.14004 127 H 12 S Val( 1S) 0.75935 0.08577 128 H 12 S Ryd( 2S) 0.00098 0.65854 129 H 13 S Val( 1S) 0.76019 0.09185 130 H 13 S Ryd( 2S) 0.00079 0.56336 131 H 14 S Val( 1S) 0.76081 0.09278 132 H 14 S Ryd( 2S) 0.00076 0.56462 133 H 15 S Val( 1S) 0.75988 0.09225 134 H 15 S Ryd( 2S) 0.00079 0.56214 135 H 16 S Val( 1S) 0.77167 0.10029 136 H 16 S Ryd( 2S) 0.00108 0.72347 137 C 17 S Cor( 1S) 1.99899 -10.05904 138 C 17 S Val( 2S) 0.88123 -0.15372 139 C 17 S Ryd( 3S) 0.00124 1.07608 140 C 17 S Ryd( 4S) 0.00004 4.29616 141 C 17 px Val( 2p) 1.07664 -0.07169 142 C 17 px Ryd( 3p) 0.00437 0.90776 143 C 17 py Val( 2p) 1.03509 -0.08005 144 C 17 py Ryd( 3p) 0.00373 0.93063 145 C 17 pz Val( 2p) 1.03462 -0.06924 146 C 17 pz Ryd( 3p) 0.00479 1.05141 147 C 17 dxy Ryd( 3d) 0.00057 2.30565 148 C 17 dxz Ryd( 3d) 0.00053 2.30666 149 C 17 dyz Ryd( 3d) 0.00061 2.22148 150 C 17 dx2y2 Ryd( 3d) 0.00054 2.08637 151 C 17 dz2 Ryd( 3d) 0.00064 2.15503 152 C 18 S Cor( 1S) 1.99906 -10.05309 153 C 18 S Val( 2S) 0.96040 -0.17643 154 C 18 S Ryd( 3S) 0.00062 1.10888 155 C 18 S Ryd( 4S) 0.00004 4.13190 156 C 18 px Val( 2p) 1.12096 -0.06694 157 C 18 px Ryd( 3p) 0.00360 0.90808 158 C 18 py Val( 2p) 1.09092 -0.08411 159 C 18 py Ryd( 3p) 0.00231 0.88587 160 C 18 pz Val( 2p) 1.04845 -0.05961 161 C 18 pz Ryd( 3p) 0.00285 0.81728 162 C 18 dxy Ryd( 3d) 0.00075 2.15758 163 C 18 dxz Ryd( 3d) 0.00050 2.27618 164 C 18 dyz Ryd( 3d) 0.00048 2.25113 165 C 18 dx2y2 Ryd( 3d) 0.00036 1.99394 166 C 18 dz2 Ryd( 3d) 0.00064 2.14004 167 C 19 S Cor( 1S) 1.99915 -10.05902 168 C 19 S Val( 2S) 0.97531 -0.18643 169 C 19 S Ryd( 3S) 0.00056 1.20294 170 C 19 S Ryd( 4S) 0.00003 4.02446 171 C 19 px Val( 2p) 1.11638 -0.06625 172 C 19 px Ryd( 3p) 0.00383 0.90989 173 C 19 py Val( 2p) 1.02387 -0.07142 174 C 19 py Ryd( 3p) 0.00242 0.66164 175 C 19 pz Val( 2p) 1.09650 -0.06045 176 C 19 pz Ryd( 3p) 0.00371 0.85685 177 C 19 dxy Ryd( 3d) 0.00042 2.21172 178 C 19 dxz Ryd( 3d) 0.00084 2.15600 179 C 19 dyz Ryd( 3d) 0.00043 2.23488 180 C 19 dx2y2 Ryd( 3d) 0.00058 2.00600 181 C 19 dz2 Ryd( 3d) 0.00048 2.07418 182 C 20 S Cor( 1S) 1.99915 -10.05868 183 C 20 S Val( 2S) 0.97925 -0.18909 184 C 20 S Ryd( 3S) 0.00046 1.16237 185 C 20 S Ryd( 4S) 0.00003 4.04741 186 C 20 px Val( 2p) 1.03903 -0.05628 187 C 20 px Ryd( 3p) 0.00319 0.67526 188 C 20 py Val( 2p) 1.07184 -0.07693 189 C 20 py Ryd( 3p) 0.00262 0.79784 190 C 20 pz Val( 2p) 1.13265 -0.06608 191 C 20 pz Ryd( 3p) 0.00378 0.95573 192 C 20 dxy Ryd( 3d) 0.00046 2.24278 193 C 20 dxz Ryd( 3d) 0.00049 2.22958 194 C 20 dyz Ryd( 3d) 0.00074 2.12000 195 C 20 dx2y2 Ryd( 3d) 0.00052 2.04444 196 C 20 dz2 Ryd( 3d) 0.00053 2.03023 197 C 21 S Cor( 1S) 1.99915 -10.05897 198 C 21 S Val( 2S) 0.97594 -0.18687 199 C 21 S Ryd( 3S) 0.00052 1.19673 200 C 21 S Ryd( 4S) 0.00003 4.02427 201 C 21 px Val( 2p) 1.11591 -0.06610 202 C 21 px Ryd( 3p) 0.00382 0.91246 203 C 21 py Val( 2p) 1.08099 -0.07739 204 C 21 py Ryd( 3p) 0.00287 0.83578 205 C 21 pz Val( 2p) 1.03964 -0.05468 206 C 21 pz Ryd( 3p) 0.00325 0.68560 207 C 21 dxy Ryd( 3d) 0.00076 2.13080 208 C 21 dxz Ryd( 3d) 0.00051 2.24579 209 C 21 dyz Ryd( 3d) 0.00048 2.23181 210 C 21 dx2y2 Ryd( 3d) 0.00037 1.95964 211 C 21 dz2 Ryd( 3d) 0.00064 2.12285 212 C 22 S Cor( 1S) 1.99906 -10.05090 213 C 22 S Val( 2S) 0.95638 -0.17126 214 C 22 S Ryd( 3S) 0.00066 1.11318 215 C 22 S Ryd( 4S) 0.00004 4.16550 216 C 22 px Val( 2p) 1.11400 -0.06019 217 C 22 px Ryd( 3p) 0.00364 0.95944 218 C 22 py Val( 2p) 1.02325 -0.07296 219 C 22 py Ryd( 3p) 0.00246 0.69313 220 C 22 pz Val( 2p) 1.09913 -0.06704 221 C 22 pz Ryd( 3p) 0.00355 0.98518 222 C 22 dxy Ryd( 3d) 0.00045 2.26398 223 C 22 dxz Ryd( 3d) 0.00082 2.17792 224 C 22 dyz Ryd( 3d) 0.00042 2.25392 225 C 22 dx2y2 Ryd( 3d) 0.00056 2.04536 226 C 22 dz2 Ryd( 3d) 0.00048 2.08382 227 H 23 S Val( 1S) 0.77167 0.10029 228 H 23 S Ryd( 2S) 0.00108 0.72347 229 H 24 S Val( 1S) 0.75988 0.09225 230 H 24 S Ryd( 2S) 0.00079 0.56214 231 H 25 S Val( 1S) 0.76081 0.09278 232 H 25 S Ryd( 2S) 0.00076 0.56462 233 H 26 S Val( 1S) 0.76019 0.09185 234 H 26 S Ryd( 2S) 0.00079 0.56336 235 H 27 S Val( 1S) 0.75935 0.08577 236 H 27 S Ryd( 2S) 0.00098 0.65854 237 Cl 28 S Cor( 1S) 2.00000 -100.07165 238 Cl 28 S Cor( 2S) 1.99978 -10.56274 239 Cl 28 S Val( 3S) 1.83074 -0.99482 240 Cl 28 S Ryd( 4S) 0.00292 0.58645 241 Cl 28 S Ryd( 5S) 0.00001 4.28709 242 Cl 28 px Cor( 2p) 1.99992 -7.20075 243 Cl 28 px Val( 3p) 1.48862 -0.27253 244 Cl 28 px Ryd( 4p) 0.00307 0.51044 245 Cl 28 py Cor( 2p) 1.99996 -7.19833 246 Cl 28 py Val( 3p) 1.72428 -0.28906 247 Cl 28 py Ryd( 4p) 0.00238 0.52765 248 Cl 28 pz Cor( 2p) 1.99999 -7.19560 249 Cl 28 pz Val( 3p) 1.96396 -0.30287 250 Cl 28 pz Ryd( 4p) 0.00179 0.51824 251 Cl 28 dxy Ryd( 3d) 0.00363 1.12524 252 Cl 28 dxz Ryd( 3d) 0.00092 1.02843 253 Cl 28 dyz Ryd( 3d) 0.00068 0.97756 254 Cl 28 dx2y2 Ryd( 3d) 0.00181 1.09880 255 Cl 28 dz2 Ryd( 3d) 0.00132 0.99803 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.06440 1.99877 4.04020 0.02543 6.06440 C 2 -0.69183 1.99937 4.68022 0.01225 6.69183 H 3 0.25128 0.00000 0.74753 0.00119 0.74872 H 4 0.24129 0.00000 0.75760 0.00111 0.75871 H 5 0.25128 0.00000 0.74753 0.00119 0.74872 C 6 -0.04362 1.99899 4.02758 0.01706 6.04362 C 7 -0.20489 1.99906 4.19275 0.01308 6.20489 C 8 -0.22487 1.99915 4.21248 0.01324 6.22487 C 9 -0.23476 1.99915 4.22278 0.01282 6.23476 C 10 -0.22449 1.99915 4.21206 0.01329 6.22449 C 11 -0.23197 1.99906 4.22074 0.01217 6.23197 H 12 0.23967 0.00000 0.75935 0.00098 0.76033 H 13 0.23902 0.00000 0.76019 0.00079 0.76098 H 14 0.23843 0.00000 0.76081 0.00076 0.76157 H 15 0.23933 0.00000 0.75988 0.00079 0.76067 H 16 0.22725 0.00000 0.77167 0.00108 0.77275 C 17 -0.04362 1.99899 4.02758 0.01706 6.04362 C 18 -0.23197 1.99906 4.22074 0.01217 6.23197 C 19 -0.22449 1.99915 4.21206 0.01329 6.22449 C 20 -0.23476 1.99915 4.22278 0.01282 6.23476 C 21 -0.22487 1.99915 4.21248 0.01324 6.22487 C 22 -0.20489 1.99906 4.19275 0.01308 6.20489 H 23 0.22725 0.00000 0.77167 0.00108 0.77275 H 24 0.23933 0.00000 0.75988 0.00079 0.76067 H 25 0.23843 0.00000 0.76081 0.00076 0.76157 H 26 0.23902 0.00000 0.76019 0.00079 0.76098 H 27 0.23967 0.00000 0.75935 0.00098 0.76033 Cl 28 -0.02579 9.99966 7.00760 0.01853 17.02579 ======================================================================= * Total * -0.00000 37.98690 75.78128 0.23182 114.00000 Natural Population -------------------------------------------------------- Core 37.98690 ( 99.9655% of 38) Valence 75.78128 ( 99.7122% of 76) Natural Minimal Basis 113.76818 ( 99.7967% of 114) Natural Rydberg Basis 0.23182 ( 0.2033% of 114) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.09)3p( 0.02)3d( 0.01) C 2 [core]2S( 1.09)2p( 3.59)3p( 0.01) H 3 1S( 0.75) H 4 1S( 0.76) H 5 1S( 0.75) C 6 [core]2S( 0.88)2p( 3.15)3p( 0.01) C 7 [core]2S( 0.96)2p( 3.24)3p( 0.01) C 8 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 9 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 10 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 11 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 12 1S( 0.76) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.76) H 16 1S( 0.77) C 17 [core]2S( 0.88)2p( 3.15)3p( 0.01) C 18 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 19 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 20 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 21 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 22 [core]2S( 0.96)2p( 3.24)3p( 0.01) H 23 1S( 0.77) H 24 1S( 0.76) H 25 1S( 0.76) H 26 1S( 0.76) H 27 1S( 0.76) Cl 28 [core]3S( 1.83)3p( 5.18)3d( 0.01)4p( 0.01) 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) 1.90 107.37604 6.62396 19 29 0 9 6 6 0.45 2(2) 1.90 107.37604 6.62396 19 29 0 9 6 6 0.45 3(1) 1.80 107.37604 6.62396 19 29 0 9 6 6 0.45 4(2) 1.80 107.37604 6.62396 19 29 0 9 6 6 0.45 5(1) 1.70 107.37604 6.62396 19 29 0 9 6 6 0.45 6(2) 1.70 107.37604 6.62396 19 29 0 9 6 6 0.45 7(1) 1.60 111.35193 2.64807 19 35 0 3 0 6 0.43 8(2) 1.60 110.68828 3.31172 19 34 0 4 1 6 0.45 9(3) 1.60 111.35193 2.64807 19 35 0 3 0 6 0.43 10(1) 1.50 111.35193 2.64807 19 35 0 3 0 6 0.43 11(2) 1.50 110.68828 3.31172 19 34 0 4 1 6 0.45 12(3) 1.50 111.35193 2.64807 19 35 0 3 0 6 0.43 13(1) 1.60 111.35193 2.64807 19 35 0 3 0 6 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 17 -------------------------------------------------------- Core 37.98692 ( 99.966% of 38) Valence Lewis 73.36500 ( 96.533% of 76) ================== ============================ Total Lewis 111.35193 ( 97.677% of 114) ----------------------------------------------------- Valence non-Lewis 2.48162 ( 2.177% of 114) Rydberg non-Lewis 0.16645 ( 0.146% of 114) ================== ============================ Total non-Lewis 2.64807 ( 2.323% of 114) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98290) BD ( 1) C 1 - C 2 ( 52.27%) 0.7230* C 1 s( 27.36%)p 2.65( 72.60%)d 0.00( 0.04%) 0.0000 0.5230 -0.0059 0.0013 -0.6695 0.0117 0.5268 0.0122 -0.0000 -0.0000 -0.0164 -0.0000 0.0000 0.0032 -0.0104 ( 47.73%) 0.6908* C 2 s( 26.53%)p 2.77( 73.43%)d 0.00( 0.04%) 0.0003 0.5150 -0.0086 0.0025 0.7014 0.0181 -0.4918 0.0101 0.0000 -0.0000 -0.0170 0.0000 0.0000 0.0062 -0.0099 2. (1.96908) BD ( 1) C 1 - C 6 ( 51.34%) 0.7165* C 1 s( 27.36%)p 2.65( 72.59%)d 0.00( 0.05%) 0.0002 0.5230 -0.0049 0.0006 0.0354 0.0016 -0.4743 0.0061 0.7068 0.0107 -0.0008 0.0025 -0.0183 -0.0058 0.0118 ( 48.66%) 0.6976* C 6 s( 30.59%)p 2.27( 69.37%)d 0.00( 0.04%) 0.0001 0.5531 0.0045 -0.0011 0.0082 0.0015 0.4848 -0.0051 -0.6767 0.0230 -0.0010 -0.0013 -0.0168 -0.0050 0.0093 3. (1.96908) BD ( 1) C 1 - C 17 ( 51.34%) 0.7165* C 1 s( 27.36%)p 2.65( 72.59%)d 0.00( 0.05%) 0.0002 0.5230 -0.0049 0.0006 0.0354 0.0016 -0.4743 0.0061 -0.7068 -0.0107 -0.0008 -0.0025 0.0183 -0.0058 0.0118 ( 48.66%) 0.6976* C 17 s( 30.59%)p 2.27( 69.37%)d 0.00( 0.04%) 0.0001 0.5531 0.0045 -0.0011 0.0082 0.0015 0.4848 -0.0051 0.6767 -0.0230 -0.0010 0.0013 0.0168 -0.0050 0.0093 4. (1.97617) BD ( 1) C 1 -Cl 28 ( 45.63%) 0.6755* C 1 s( 17.93%)p 4.57( 81.89%)d 0.01( 0.18%) -0.0001 0.4230 0.0195 -0.0026 0.7398 -0.0078 0.5209 0.0124 0.0000 0.0000 0.0349 0.0000 -0.0000 0.0132 -0.0211 ( 54.37%) 0.7374*Cl 28 s( 18.36%)p 4.42( 81.20%)d 0.02( 0.44%) 0.0000 0.0003 0.4259 -0.0473 0.0003 -0.0002 -0.7341 0.0419 -0.0001 -0.5201 0.0288 0.0000 0.0000 0.0000 0.0540 0.0000 0.0000 0.0190 -0.0332 5. (1.98810) BD ( 1) C 2 - H 3 ( 62.61%) 0.7913* C 2 s( 24.49%)p 3.08( 75.44%)d 0.00( 0.06%) -0.0000 0.4949 -0.0010 -0.0006 -0.0094 -0.0137 0.5043 0.0157 -0.7066 0.0179 0.0008 -0.0002 -0.0199 -0.0065 0.0133 ( 37.39%) 0.6114* H 3 s(100.00%) 1.0000 0.0012 6. (1.98119) BD ( 1) C 2 - H 4 ( 62.05%) 0.7877* C 2 s( 24.38%)p 3.10( 75.56%)d 0.00( 0.07%) 0.0002 -0.4937 -0.0067 0.0005 0.7115 0.0177 0.4986 -0.0213 -0.0000 0.0000 -0.0215 -0.0000 -0.0000 -0.0054 0.0128 ( 37.95%) 0.6160* H 4 s(100.00%) -1.0000 -0.0014 7. (1.98810) BD ( 1) C 2 - H 5 ( 62.61%) 0.7913* C 2 s( 24.49%)p 3.08( 75.44%)d 0.00( 0.06%) -0.0000 0.4949 -0.0010 -0.0006 -0.0094 -0.0137 0.5043 0.0157 0.7066 -0.0179 0.0008 0.0002 0.0199 -0.0065 0.0133 ( 37.39%) 0.6114* H 5 s(100.00%) 1.0000 0.0012 8. (1.97765) BD ( 1) C 6 - C 7 ( 51.05%) 0.7145* C 6 s( 34.52%)p 1.90( 65.45%)d 0.00( 0.04%) -0.0002 0.5875 -0.0032 0.0006 0.6077 0.0079 -0.5217 -0.0028 0.1137 -0.0012 -0.0167 0.0025 -0.0041 0.0024 -0.0087 ( 48.95%) 0.6996* C 7 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.04%) -0.0001 0.5868 -0.0043 0.0021 -0.5987 0.0016 0.5263 0.0110 -0.1397 -0.0107 -0.0176 0.0026 -0.0044 0.0034 -0.0085 9. (1.97630) BD ( 1) C 6 - C 11 ( 51.05%) 0.7145* C 6 s( 34.84%)p 1.87( 65.12%)d 0.00( 0.04%) -0.0003 0.5902 -0.0042 0.0007 -0.6085 -0.0084 0.0703 0.0026 0.5254 0.0025 -0.0028 -0.0163 0.0005 0.0094 0.0030 ( 48.95%) 0.6997* C 11 s( 34.39%)p 1.91( 65.57%)d 0.00( 0.04%) -0.0000 0.5864 -0.0045 0.0021 0.5994 0.0001 -0.0455 0.0092 -0.5423 -0.0127 -0.0037 -0.0170 0.0005 0.0096 0.0030 10. (1.66518) BD ( 2) C 6 - C 11 ( 50.16%) 0.7082* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 -0.0048 -0.0027 -0.0001 0.5099 0.0012 0.6981 0.0011 0.5024 -0.0008 -0.0086 0.0027 0.0083 -0.0021 0.0130 ( 49.84%) 0.7060* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0006 -0.0005 -0.0000 0.5058 -0.0022 0.7031 -0.0030 0.4994 -0.0023 0.0076 0.0046 -0.0082 0.0133 -0.0058 11. (1.98114) BD ( 1) C 7 - C 8 ( 50.39%) 0.7099* C 7 s( 34.93%)p 1.86( 65.04%)d 0.00( 0.04%) 0.0001 -0.5909 0.0104 -0.0003 -0.0115 -0.0262 0.4720 0.0218 -0.6529 -0.0017 0.0001 0.0021 0.0157 0.0047 -0.0103 ( 49.61%) 0.7043* C 8 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) 0.0000 -0.5907 0.0071 -0.0007 -0.0125 -0.0267 -0.4556 0.0043 0.6647 0.0200 0.0019 -0.0003 0.0169 0.0055 -0.0093 12. (1.66826) BD ( 2) C 7 - C 8 ( 49.94%) 0.7067* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0005 -0.0023 -0.0004 0.5032 -0.0020 0.7046 -0.0035 0.5000 -0.0050 -0.0087 0.0040 0.0082 -0.0001 0.0135 ( 50.06%) 0.7075* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0022 -0.0006 -0.0002 0.5052 -0.0068 0.7062 -0.0087 0.4955 -0.0060 0.0013 -0.0096 -0.0011 -0.0133 -0.0093 13. (1.97543) BD ( 1) C 7 - H 16 ( 61.49%) 0.7842* C 7 s( 30.58%)p 2.27( 69.37%)d 0.00( 0.06%) -0.0002 0.5528 0.0112 -0.0018 0.6223 0.0001 -0.0540 -0.0069 -0.5505 0.0222 -0.0029 -0.0202 0.0011 0.0110 0.0040 ( 38.51%) 0.6205* H 16 s(100.00%) 1.0000 0.0009 14. (1.98326) BD ( 1) C 8 - C 9 ( 50.05%) 0.7074* C 8 s( 34.81%)p 1.87( 65.15%)d 0.00( 0.04%) -0.0000 0.5899 -0.0076 0.0004 -0.5953 0.0018 0.0436 -0.0212 0.5422 0.0282 -0.0036 -0.0170 0.0011 0.0100 0.0023 ( 49.95%) 0.7068* C 9 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5904 -0.0071 0.0006 0.6079 0.0252 -0.0707 -0.0228 -0.5245 0.0070 -0.0021 -0.0174 -0.0001 0.0091 0.0043 15. (1.98472) BD ( 1) C 8 - H 15 ( 62.03%) 0.7876* C 8 s( 30.26%)p 2.30( 69.69%)d 0.00( 0.06%) -0.0003 0.5499 0.0116 -0.0009 0.6236 -0.0098 -0.5393 0.0081 0.1303 -0.0013 -0.0202 0.0044 -0.0045 0.0029 -0.0109 ( 37.97%) 0.6162* H 15 s(100.00%) 1.0000 0.0013 16. (1.98338) BD ( 1) C 9 - C 10 ( 49.95%) 0.7068* C 9 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0071 0.0006 -0.6088 -0.0251 0.5163 0.0012 -0.1115 0.0240 -0.0170 0.0040 -0.0053 0.0019 -0.0083 ( 50.05%) 0.7075* C 10 s( 34.84%)p 1.87( 65.12%)d 0.00( 0.04%) -0.0000 0.5902 -0.0071 0.0005 0.5941 -0.0018 -0.5266 -0.0193 0.1406 0.0293 -0.0171 0.0022 -0.0034 0.0034 -0.0090 17. (1.66737) BD ( 2) C 9 - C 10 ( 50.14%) 0.7081* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0009 -0.0002 -0.0001 0.5080 -0.0073 0.7047 -0.0103 0.4947 -0.0073 0.0009 -0.0093 -0.0008 -0.0135 -0.0089 ( 49.86%) 0.7061* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0014 -0.0002 0.0000 0.5072 -0.0073 0.7057 -0.0101 0.4941 -0.0071 0.0073 0.0054 -0.0077 0.0138 -0.0044 18. (1.98470) BD ( 1) C 9 - H 14 ( 61.99%) 0.7874* C 9 s( 30.22%)p 2.31( 69.72%)d 0.00( 0.06%) -0.0003 0.5496 0.0114 -0.0010 0.0001 -0.0001 -0.4803 0.0072 0.6829 -0.0102 -0.0005 -0.0003 -0.0197 -0.0066 0.0119 ( 38.01%) 0.6165* H 14 s(100.00%) 1.0000 0.0012 19. (1.98113) BD ( 1) C 10 - C 11 ( 49.54%) 0.7038* C 10 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0080 0.0006 -0.0152 -0.0266 0.4687 0.0214 -0.6556 -0.0030 -0.0005 -0.0018 -0.0167 -0.0048 0.0107 ( 50.46%) 0.7104* C 11 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0001 0.5917 -0.0104 0.0001 -0.0149 -0.0270 -0.4587 0.0053 0.6616 0.0200 -0.0018 0.0004 -0.0165 -0.0054 0.0088 20. (1.98462) BD ( 1) C 10 - H 13 ( 62.02%) 0.7875* C 10 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) 0.0003 -0.5499 -0.0119 0.0009 0.6231 -0.0099 -0.0602 0.0014 -0.5522 0.0080 0.0026 0.0205 -0.0016 -0.0115 -0.0037 ( 37.98%) 0.6163* H 13 s(100.00%) -1.0000 -0.0012 21. (1.98191) BD ( 1) C 11 - H 12 ( 62.06%) 0.7878* C 11 s( 30.54%)p 2.27( 69.41%)d 0.00( 0.06%) 0.0003 -0.5525 -0.0115 0.0017 0.6194 -0.0022 -0.5406 0.0123 0.1333 -0.0160 0.0201 -0.0045 0.0049 -0.0030 0.0106 ( 37.94%) 0.6159* H 12 s(100.00%) -1.0000 -0.0009 22. (1.97630) BD ( 1) C 17 - C 18 ( 51.05%) 0.7145* C 17 s( 34.84%)p 1.87( 65.12%)d 0.00( 0.04%) -0.0003 0.5902 -0.0042 0.0007 -0.6085 -0.0084 0.0703 0.0026 -0.5254 -0.0025 -0.0028 0.0163 -0.0005 0.0094 0.0030 ( 48.95%) 0.6997* C 18 s( 34.39%)p 1.91( 65.57%)d 0.00( 0.04%) -0.0000 0.5864 -0.0045 0.0021 0.5994 0.0001 -0.0455 0.0092 0.5423 0.0127 -0.0037 0.0170 -0.0005 0.0096 0.0030 23. (1.66518) BD ( 2) C 17 - C 18 ( 50.16%) 0.7082* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 -0.0048 -0.0027 -0.0001 0.5099 0.0012 0.6981 0.0011 -0.5024 0.0008 -0.0086 -0.0027 -0.0083 -0.0021 0.0130 ( 49.84%) 0.7060* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0006 -0.0005 -0.0000 0.5058 -0.0022 0.7031 -0.0030 -0.4994 0.0023 0.0076 -0.0046 0.0082 0.0133 -0.0058 24. (1.97765) BD ( 1) C 17 - C 22 ( 51.05%) 0.7145* C 17 s( 34.52%)p 1.90( 65.45%)d 0.00( 0.04%) -0.0002 0.5875 -0.0032 0.0006 0.6077 0.0079 -0.5217 -0.0028 -0.1137 0.0012 -0.0167 -0.0025 0.0041 0.0024 -0.0087 ( 48.95%) 0.6996* C 22 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.04%) -0.0001 0.5868 -0.0043 0.0021 -0.5987 0.0016 0.5263 0.0110 0.1397 0.0107 -0.0176 -0.0026 0.0044 0.0034 -0.0085 25. (1.98113) BD ( 1) C 18 - C 19 ( 50.46%) 0.7104* C 18 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0001 0.5917 -0.0104 0.0001 -0.0149 -0.0270 -0.4587 0.0053 -0.6616 -0.0200 -0.0018 -0.0004 0.0165 -0.0054 0.0088 ( 49.54%) 0.7038* C 19 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0080 0.0006 -0.0152 -0.0266 0.4687 0.0214 0.6556 0.0030 -0.0005 0.0018 0.0167 -0.0048 0.0107 26. (1.98191) BD ( 1) C 18 - H 27 ( 62.06%) 0.7878* C 18 s( 30.54%)p 2.27( 69.41%)d 0.00( 0.06%) 0.0003 -0.5525 -0.0115 0.0017 0.6194 -0.0022 -0.5406 0.0123 -0.1333 0.0160 0.0201 0.0045 -0.0049 -0.0030 0.0106 ( 37.94%) 0.6159* H 27 s(100.00%) -1.0000 -0.0009 27. (1.98338) BD ( 1) C 19 - C 20 ( 50.05%) 0.7075* C 19 s( 34.84%)p 1.87( 65.12%)d 0.00( 0.04%) -0.0000 0.5902 -0.0071 0.0005 0.5941 -0.0018 -0.5266 -0.0193 -0.1406 -0.0293 -0.0171 -0.0022 0.0034 0.0034 -0.0090 ( 49.95%) 0.7068* C 20 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0071 0.0006 -0.6088 -0.0251 0.5163 0.0012 0.1115 -0.0240 -0.0170 -0.0040 0.0053 0.0019 -0.0083 28. (1.66737) BD ( 2) C 19 - C 20 ( 49.86%) 0.7061* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0014 -0.0002 0.0000 0.5072 -0.0073 0.7057 -0.0101 -0.4941 0.0071 0.0073 -0.0054 0.0077 0.0138 -0.0044 ( 50.14%) 0.7081* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0009 -0.0002 -0.0001 0.5080 -0.0073 0.7047 -0.0103 -0.4947 0.0073 0.0009 0.0093 0.0008 -0.0135 -0.0089 29. (1.98462) BD ( 1) C 19 - H 26 ( 62.02%) 0.7875* C 19 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) 0.0003 -0.5499 -0.0119 0.0009 0.6231 -0.0099 -0.0602 0.0014 0.5522 -0.0080 0.0026 -0.0205 0.0016 -0.0115 -0.0037 ( 37.98%) 0.6163* H 26 s(100.00%) -1.0000 -0.0012 30. (1.98326) BD ( 1) C 20 - C 21 ( 49.95%) 0.7068* C 20 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5904 -0.0071 0.0006 0.6079 0.0252 -0.0707 -0.0228 0.5245 -0.0070 -0.0021 0.0174 0.0001 0.0091 0.0043 ( 50.05%) 0.7074* C 21 s( 34.81%)p 1.87( 65.15%)d 0.00( 0.04%) -0.0000 0.5899 -0.0076 0.0004 -0.5953 0.0018 0.0436 -0.0212 -0.5422 -0.0282 -0.0036 0.0170 -0.0011 0.0100 0.0023 31. (1.98470) BD ( 1) C 20 - H 25 ( 61.99%) 0.7874* C 20 s( 30.22%)p 2.31( 69.72%)d 0.00( 0.06%) 0.0003 -0.5496 -0.0114 0.0010 -0.0001 0.0001 0.4803 -0.0072 0.6829 -0.0102 0.0005 -0.0003 -0.0197 0.0066 -0.0119 ( 38.01%) 0.6165* H 25 s(100.00%) -1.0000 -0.0012 32. (1.98114) BD ( 1) C 21 - C 22 ( 49.61%) 0.7043* C 21 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) -0.0000 0.5907 -0.0071 0.0007 0.0125 0.0267 0.4556 -0.0043 0.6647 0.0200 -0.0019 -0.0003 0.0169 -0.0055 0.0093 ( 50.39%) 0.7099* C 22 s( 34.93%)p 1.86( 65.04%)d 0.00( 0.04%) -0.0001 0.5909 -0.0104 0.0003 0.0115 0.0262 -0.4720 -0.0218 -0.6529 -0.0017 -0.0001 0.0021 0.0157 -0.0047 0.0103 33. (1.66826) BD ( 2) C 21 - C 22 ( 50.06%) 0.7075* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0022 -0.0006 -0.0002 0.5052 -0.0068 0.7062 -0.0087 -0.4955 0.0060 0.0013 0.0096 0.0011 -0.0133 -0.0093 ( 49.94%) 0.7067* C 22 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0005 -0.0023 -0.0004 0.5032 -0.0020 0.7046 -0.0035 -0.5000 0.0050 -0.0087 -0.0040 -0.0082 -0.0001 0.0135 34. (1.98472) BD ( 1) C 21 - H 24 ( 62.03%) 0.7876* C 21 s( 30.26%)p 2.30( 69.69%)d 0.00( 0.06%) -0.0003 0.5499 0.0116 -0.0009 0.6236 -0.0098 -0.5393 0.0081 -0.1303 0.0013 -0.0202 -0.0044 0.0045 0.0029 -0.0109 ( 37.97%) 0.6162* H 24 s(100.00%) 1.0000 0.0013 35. (1.97543) BD ( 1) C 22 - H 23 ( 61.49%) 0.7842* C 22 s( 30.58%)p 2.27( 69.37%)d 0.00( 0.06%) -0.0002 0.5528 0.0112 -0.0018 0.6223 0.0001 -0.0540 -0.0069 0.5505 -0.0222 -0.0029 0.0202 -0.0011 0.0110 0.0040 ( 38.51%) 0.6205* H 23 s(100.00%) 1.0000 0.0009 36. (1.99878) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 37. (1.99937) 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 38. (1.99899) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0001 -0.0000 -0.0002 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 39. (1.99906) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 40. (1.99915) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 41. (1.99915) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 42. (1.99915) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 43. (1.99906) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 44. (1.99899) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0001 -0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 45. (1.99906) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 46. (1.99915) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99915) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 48. (1.99915) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 49. (1.99906) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 50. (2.00000) CR ( 1)Cl 28 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 51. (1.99978) CR ( 2)Cl 28 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0003 -0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 52. (1.99992) CR ( 3)Cl 28 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0000 0.0000 1.0000 -0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 53. (1.99996) CR ( 4)Cl 28 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 54. (1.99999) CR ( 5)Cl 28 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 55. (1.99209) LP ( 1)Cl 28 s( 81.81%)p 0.22( 18.18%)d 0.00( 0.01%) 0.0000 -0.0003 0.9044 0.0119 -0.0002 0.0002 0.3555 -0.0106 0.0001 0.2352 -0.0078 0.0000 0.0000 0.0000 -0.0087 0.0000 0.0000 -0.0032 0.0047 56. (1.96458) LP ( 2)Cl 28 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9998 0.0130 0.0000 -0.0103 -0.0061 0.0000 0.0000 57. (1.96363) LP ( 3)Cl 28 s( 0.02%)p99.99( 99.97%)d 1.08( 0.02%) -0.0000 -0.0000 0.0123 0.0011 0.0005 0.0000 -0.5732 -0.0097 -0.0000 0.8191 0.0133 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0000 0.0124 0.0010 58. (0.00869) RY*( 1) C 1 s( 0.68%)p99.99( 95.75%)d 5.26( 3.57%) -0.0000 -0.0042 0.0817 0.0092 -0.0166 -0.8803 -0.0056 0.4269 0.0000 0.0000 0.0411 0.0000 -0.0000 0.1821 0.0290 59. (0.00536) RY*( 2) C 1 s( 0.00%)p 1.00( 88.51%)d 0.13( 11.49%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0178 0.9406 -0.0000 -0.2888 -0.1774 -0.0000 0.0000 60. (0.00471) RY*( 3) C 1 s( 2.77%)p34.22( 94.72%)d 0.91( 2.51%) -0.0000 0.0171 0.1649 0.0143 -0.0118 -0.4200 0.0042 -0.8779 -0.0000 -0.0000 0.1379 -0.0000 0.0000 -0.0783 -0.0025 61. (0.00121) RY*( 4) C 1 s( 15.10%)p 0.17( 2.63%)d 5.45( 82.27%) -0.0000 -0.0071 0.3883 -0.0121 -0.0318 0.0857 -0.0297 0.1304 -0.0000 -0.0000 0.5662 -0.0000 0.0000 -0.0853 -0.7035 62. (0.00065) RY*( 5) C 1 s( 3.05%)p 1.03( 3.15%)d30.78( 93.80%) -0.0000 0.0022 0.1744 0.0069 0.0016 0.1031 -0.0178 -0.1434 -0.0000 -0.0000 -0.3177 -0.0000 0.0000 0.8714 -0.2786 63. (0.00048) RY*( 6) C 1 s( 0.00%)p 1.00( 0.99%)d99.59( 99.01%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0243 0.0967 0.0000 -0.2740 0.9565 0.0000 -0.0000 64. (0.00042) RY*( 7) C 1 s( 36.40%)p 0.01( 0.50%)d 1.73( 63.10%) -0.0000 0.0027 0.5926 0.1130 0.0153 -0.0339 0.0009 0.0604 -0.0000 -0.0000 -0.6681 -0.0000 0.0000 -0.3997 -0.1578 65. (0.00028) RY*( 8) C 1 s( 0.00%)p 1.00( 10.56%)d 8.47( 89.44%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0023 0.3250 -0.0000 0.9173 0.2300 -0.0000 0.0000 66. (0.00022) RY*( 9) C 1 s( 42.56%)p 0.08( 3.51%)d 1.27( 53.93%) 0.0000 -0.0029 0.6498 0.0578 -0.0177 0.1711 0.0034 0.0744 0.0000 0.0000 0.3252 0.0000 -0.0000 0.1824 0.6327 67. (0.00002) RY*(10) C 1 s( 99.44%)p 0.00( 0.01%)d 0.01( 0.55%) 68. (0.00246) RY*( 1) C 2 s( 0.30%)p99.99( 96.64%)d10.25( 3.06%) 0.0000 -0.0179 0.0513 -0.0058 -0.0056 0.5567 0.0110 0.8101 -0.0000 0.0000 0.0459 -0.0000 -0.0000 0.1595 -0.0557 69. (0.00236) RY*( 2) C 2 s( 0.00%)p 1.00( 91.97%)d 0.09( 8.03%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0308 0.9585 0.0000 0.1580 -0.2352 -0.0000 0.0000 70. (0.00096) RY*( 3) C 2 s( 48.90%)p 0.92( 45.14%)d 0.12( 5.95%) -0.0000 -0.0171 0.6991 -0.0002 0.0194 -0.5563 -0.0100 0.3761 -0.0000 0.0000 -0.2058 -0.0000 -0.0000 -0.1303 0.0136 71. (0.00021) RY*( 4) C 2 s( 19.27%)p 2.33( 44.89%)d 1.86( 35.84%) 0.0000 0.0198 0.4367 0.0406 -0.0269 0.5815 0.0007 -0.3317 0.0000 -0.0000 -0.5060 0.0000 0.0000 -0.2909 0.1332 72. (0.00009) RY*( 5) C 2 s( 38.52%)p 0.25( 9.82%)d 1.34( 51.66%) 73. (0.00006) RY*( 6) C 2 s( 0.00%)p 1.00( 5.47%)d17.29( 94.53%) 74. (0.00005) RY*( 7) C 2 s( 0.00%)p 1.00( 2.64%)d36.83( 97.36%) 75. (0.00004) RY*( 8) C 2 s( 1.40%)p 0.10( 0.14%)d70.13( 98.46%) 76. (0.00002) RY*( 9) C 2 s( 1.43%)p 0.81( 1.15%)d68.26( 97.42%) 77. (0.00000) RY*(10) C 2 s( 90.28%)p 0.03( 2.27%)d 0.08( 7.45%) 78. (0.00119) RY*( 1) H 3 s(100.00%) -0.0012 1.0000 79. (0.00111) RY*( 1) H 4 s(100.00%) -0.0014 1.0000 80. (0.00119) RY*( 1) H 5 s(100.00%) -0.0012 1.0000 81. (0.00535) RY*( 1) C 6 s( 1.56%)p59.55( 92.82%)d 3.61( 5.62%) -0.0000 0.0129 0.1240 -0.0070 -0.0018 0.1699 0.0122 0.4705 -0.0171 -0.8231 -0.0516 -0.0757 0.1601 0.1066 -0.1040 82. (0.00469) RY*( 2) C 6 s( 0.02%)p99.99( 95.91%)d99.99( 4.08%) 0.0000 -0.0006 0.0089 0.0096 -0.0075 0.8648 0.0012 -0.4517 0.0041 -0.0840 0.1088 -0.1188 0.0085 0.0282 0.1182 83. (0.00298) RY*( 3) C 6 s( 0.06%)p99.99( 96.39%)d57.44( 3.55%) 0.0000 -0.0051 0.0209 0.0125 -0.0011 0.4416 -0.0017 0.7191 0.0076 0.5017 0.0337 -0.0147 -0.0821 -0.0496 -0.1579 84. (0.00112) RY*( 4) C 6 s( 97.32%)p 0.02( 1.54%)d 0.01( 1.14%) 0.0000 -0.0005 0.9864 0.0111 -0.0007 -0.0249 -0.0032 -0.0722 0.0083 0.0976 -0.0951 0.0367 -0.0090 -0.0118 0.0278 85. (0.00068) RY*( 5) C 6 s( 0.20%)p 2.33( 0.47%)d99.99( 99.32%) 0.0000 0.0005 0.0449 0.0037 0.0068 -0.0269 0.0088 -0.0566 0.0058 -0.0253 0.4307 0.2283 -0.4043 0.6891 -0.3425 86. (0.00019) RY*( 6) C 6 s( 1.25%)p 1.84( 2.30%)d77.24( 96.45%) -0.0000 0.0035 0.0756 0.0822 0.0158 -0.1362 0.0028 -0.0545 -0.0006 0.0347 0.5448 -0.6857 0.1807 -0.1977 -0.3546 87. (0.00017) RY*( 7) C 6 s( 0.34%)p14.21( 4.83%)d99.99( 94.83%) 0.0000 0.0037 0.0254 0.0523 0.0093 -0.0718 -0.0137 0.1775 -0.0067 0.1063 0.3526 -0.1015 0.3568 0.3977 0.7268 88. (0.00008) RY*( 8) C 6 s( 1.28%)p 3.99( 5.11%)d73.10( 93.61%) 89. (0.00006) RY*( 9) C 6 s( 28.96%)p 0.02( 0.67%)d 2.43( 70.37%) 90. (0.00002) RY*(10) C 6 s( 69.07%)p 0.00( 0.05%)d 0.45( 30.88%) 91. (0.00478) RY*( 1) C 7 s( 0.00%)p 1.00( 93.48%)d 0.07( 6.51%) -0.0000 0.0057 -0.0018 0.0029 -0.0173 -0.7003 -0.0009 -0.0099 0.0227 0.6660 0.0557 -0.1959 0.0981 0.1163 0.0217 92. (0.00280) RY*( 2) C 7 s( 1.68%)p57.26( 96.21%)d 1.26( 2.11%) -0.0000 -0.0175 0.1263 0.0236 -0.0164 0.4377 0.0192 -0.7508 -0.0085 0.4539 -0.0655 0.0408 0.0527 0.0484 -0.1002 93. (0.00070) RY*( 3) C 7 s( 1.17%)p51.72( 60.35%)d32.97( 38.48%) -0.0000 -0.0046 0.1073 0.0119 0.0006 0.4068 0.0055 0.5063 0.0098 0.4262 -0.0391 -0.3250 0.0349 -0.4586 -0.2571 94. (0.00051) RY*( 4) C 7 s( 3.32%)p10.00( 33.16%)d19.15( 63.52%) -0.0000 -0.0027 0.1818 0.0113 -0.0061 0.2873 -0.0054 0.3946 0.0028 0.3054 -0.1139 0.3717 0.1102 0.5202 0.4488 95. (0.00034) RY*( 5) C 7 s( 91.42%)p 0.05( 4.83%)d 0.04( 3.75%) -0.0000 0.0050 0.9534 0.0724 -0.0039 -0.1402 -0.0021 -0.0120 0.0157 -0.1681 0.0573 -0.0752 -0.0675 0.0557 -0.1445 96. (0.00009) RY*( 6) C 7 s( 2.53%)p 0.70( 1.78%)d37.77( 95.68%) 97. (0.00004) RY*( 7) C 7 s( 52.25%)p 0.02( 1.27%)d 0.89( 46.49%) 98. (0.00005) RY*( 8) C 7 s( 0.95%)p 3.67( 3.49%)d99.99( 95.55%) 99. (0.00002) RY*( 9) C 7 s( 38.42%)p 0.08( 3.12%)d 1.52( 58.46%) 100. (0.00002) RY*(10) C 7 s( 8.32%)p 0.29( 2.41%)d10.73( 89.27%) 101. (0.00486) RY*( 1) C 8 s( 0.39%)p99.99( 92.70%)d17.84( 6.92%) -0.0000 -0.0140 0.0597 0.0110 0.0221 0.7214 -0.0194 -0.6252 0.0057 0.1215 0.1718 -0.1185 -0.0227 -0.0077 0.1582 102. (0.00271) RY*( 2) C 8 s( 0.23%)p99.99( 98.11%)d 7.32( 1.66%) -0.0000 -0.0018 0.0472 0.0060 0.0158 -0.4163 0.0104 -0.3104 -0.0318 0.8427 0.0150 0.0714 -0.0785 -0.0652 0.0293 103. (0.00061) RY*( 3) C 8 s( 0.04%)p62.99( 2.70%)d99.99( 97.25%) 0.0000 0.0001 0.0207 0.0002 0.0038 -0.0865 0.0063 -0.1140 0.0040 -0.0804 -0.4415 0.2417 0.4423 0.0256 0.7231 104. (0.00037) RY*( 4) C 8 s( 0.38%)p99.99( 86.72%)d33.58( 12.90%) -0.0000 0.0006 0.0595 -0.0173 -0.0048 -0.4821 -0.0046 -0.6424 -0.0054 -0.4712 0.1299 0.0665 -0.1188 0.2912 -0.0935 105. (0.00024) RY*( 5) C 8 s( 95.46%)p 0.01( 0.51%)d 0.04( 4.03%) 0.0000 0.0018 0.9739 0.0779 -0.0140 0.0352 0.0130 0.0595 -0.0028 -0.0012 -0.1160 0.0197 0.0775 0.0269 -0.1403 106. (0.00009) RY*( 6) C 8 s( 0.73%)p 2.57( 1.87%)d99.99( 97.40%) 107. (0.00004) RY*( 7) C 8 s( 50.19%)p 0.01( 0.30%)d 0.99( 49.51%) 108. (0.00001) RY*( 8) C 8 s( 2.66%)p 2.51( 6.69%)d34.08( 90.65%) 109. (0.00000) RY*( 9) C 8 s( 0.36%)p25.99( 9.47%)d99.99( 90.16%) 110. (0.00001) RY*(10) C 8 s( 49.60%)p 0.02( 1.05%)d 0.99( 49.35%) 111. (0.00456) RY*( 1) C 9 s( 0.41%)p99.99( 92.21%)d17.92( 7.38%) -0.0000 -0.0134 0.0617 0.0114 0.0002 -0.0007 -0.0168 -0.5499 0.0240 0.7867 -0.0810 -0.0575 0.1751 0.1168 -0.1401 112. (0.00253) RY*( 2) C 9 s( 0.00%)p 1.00( 98.32%)d 0.02( 1.68%) -0.0000 -0.0000 0.0005 -0.0001 0.0328 -0.8544 -0.0156 0.4114 -0.0112 0.2872 0.0655 -0.0904 0.0204 0.0320 0.0538 113. (0.00058) RY*( 3) C 9 s( 0.01%)p 1.00( 0.32%)d99.99( 99.67%) 0.0000 -0.0000 0.0066 0.0036 0.0045 -0.0258 0.0065 -0.0409 0.0043 -0.0279 0.3921 0.2839 -0.4080 0.7362 -0.2322 114. (0.00039) RY*( 4) C 9 s( 0.01%)p 1.00( 89.25%)d 0.12( 10.74%) 0.0000 0.0001 0.0071 -0.0034 -0.0046 -0.4784 -0.0064 -0.6679 -0.0046 -0.4664 -0.1142 0.1185 0.1175 0.0855 0.2433 115. (0.00019) RY*( 5) C 9 s( 95.02%)p 0.00( 0.04%)d 0.05( 4.93%) 0.0000 0.0027 0.9678 0.1169 -0.0001 0.0053 0.0113 0.0067 -0.0156 -0.0008 0.1173 0.0698 -0.0856 -0.1131 0.1029 116. (0.00009) RY*( 6) C 9 s( 0.01%)p99.99( 1.72%)d99.99( 98.26%) 117. (0.00004) RY*( 7) C 9 s( 55.71%)p 0.00( 0.11%)d 0.79( 44.17%) 118. (0.00001) RY*( 8) C 9 s( 6.60%)p 0.98( 6.48%)d13.17( 86.92%) 119. (0.00001) RY*( 9) C 9 s( 24.91%)p 0.22( 5.55%)d 2.79( 69.55%) 120. (0.00000) RY*(10) C 9 s( 17.36%)p 0.35( 6.12%)d 4.41( 76.51%) 121. (0.00483) RY*( 1) C 10 s( 0.48%)p99.99( 92.60%)d14.32( 6.91%) -0.0000 -0.0138 0.0671 0.0116 -0.0218 -0.7270 0.0016 0.0828 0.0201 0.6243 -0.0532 0.2047 -0.0997 -0.1157 -0.0327 122. (0.00272) RY*( 2) C 10 s( 0.24%)p99.99( 98.23%)d 6.32( 1.53%) -0.0000 -0.0010 0.0491 0.0027 -0.0160 0.4123 0.0265 -0.6997 -0.0216 0.5668 0.0711 -0.0120 -0.0513 -0.0368 0.0784 123. (0.00061) RY*( 3) C 10 s( 0.01%)p 1.00( 4.37%)d21.89( 95.62%) 0.0000 0.0000 0.0086 0.0027 -0.0059 -0.1041 -0.0084 -0.1471 -0.0059 -0.1053 -0.0697 0.4860 0.0628 0.6855 0.4913 124. (0.00038) RY*( 4) C 10 s( 0.37%)p99.99( 84.37%)d40.77( 15.25%) 0.0000 0.0002 0.0605 0.0088 -0.0021 -0.4663 -0.0042 -0.6439 -0.0037 -0.4600 -0.1545 -0.1226 0.1593 -0.2847 0.0848 125. (0.00026) RY*( 5) C 10 s( 94.50%)p 0.01( 0.50%)d 0.05( 5.00%) 0.0000 0.0025 0.9696 0.0703 0.0138 0.0341 0.0007 0.0583 -0.0142 -0.0045 -0.0180 -0.0934 0.1309 0.1234 -0.0927 126. (0.00009) RY*( 6) C 10 s( 1.93%)p 0.89( 1.72%)d49.89( 96.35%) 127. (0.00004) RY*( 7) C 10 s( 53.18%)p 0.00( 0.24%)d 0.88( 46.58%) 128. (0.00000) RY*( 8) C 10 s( 26.37%)p 0.20( 5.27%)d 2.59( 68.36%) 129. (0.00000) RY*( 9) C 10 s( 20.68%)p 0.31( 6.32%)d 3.53( 73.00%) 130. (0.00001) RY*(10) C 10 s( 2.27%)p 2.88( 6.52%)d40.25( 91.22%) 131. (0.00441) RY*( 1) C 11 s( 0.05%)p99.99( 92.70%)d99.99( 7.25%) -0.0000 -0.0093 0.0193 0.0032 -0.0151 -0.7446 0.0194 0.5986 -0.0121 -0.1161 0.1734 -0.1276 -0.0213 -0.0044 0.1604 132. (0.00262) RY*( 2) C 11 s( 1.68%)p56.91( 95.72%)d 1.55( 2.60%) -0.0000 -0.0157 0.1264 0.0245 0.0189 -0.3922 -0.0002 -0.3247 -0.0184 0.8350 -0.0165 -0.0773 0.1065 0.0777 -0.0486 133. (0.00064) RY*( 3) C 11 s( 0.03%)p99.99( 10.75%)d99.99( 89.22%) 0.0000 0.0004 0.0175 -0.0022 0.0049 -0.1573 0.0066 -0.2336 0.0051 -0.1676 -0.4330 0.1828 0.4383 -0.0778 0.6879 134. (0.00042) RY*( 4) C 11 s( 1.82%)p43.68( 79.41%)d10.33( 18.77%) 0.0000 0.0009 0.1347 0.0048 -0.0003 -0.4331 -0.0038 -0.6253 -0.0004 -0.4642 0.0801 -0.1870 -0.1077 -0.2310 -0.2853 135. (0.00030) RY*( 5) C 11 s( 95.96%)p 0.04( 3.38%)d 0.01( 0.65%) 0.0000 0.0047 0.9762 0.0821 0.0073 0.1221 -0.0118 0.1261 0.0101 -0.0520 -0.0242 0.0271 0.0340 0.0636 -0.0035 136. (0.00008) RY*( 6) C 11 s( 3.71%)p 0.60( 2.23%)d25.34( 94.06%) 137. (0.00004) RY*( 7) C 11 s( 52.87%)p 0.01( 0.41%)d 0.88( 46.72%) 138. (0.00003) RY*( 8) C 11 s( 0.14%)p48.63( 6.96%)d99.99( 92.90%) 139. (0.00001) RY*( 9) C 11 s( 0.84%)p 9.86( 8.28%)d99.99( 90.88%) 140. (0.00001) RY*(10) C 11 s( 42.95%)p 0.01( 0.28%)d 1.32( 56.77%) 141. (0.00098) RY*( 1) H 12 s(100.00%) -0.0009 1.0000 142. (0.00079) RY*( 1) H 13 s(100.00%) -0.0012 1.0000 143. (0.00076) RY*( 1) H 14 s(100.00%) -0.0012 1.0000 144. (0.00079) RY*( 1) H 15 s(100.00%) -0.0013 1.0000 145. (0.00108) RY*( 1) H 16 s(100.00%) -0.0009 1.0000 146. (0.00535) RY*( 1) C 17 s( 1.56%)p59.55( 92.82%)d 3.61( 5.62%) -0.0000 0.0129 0.1240 -0.0070 -0.0018 0.1699 0.0122 0.4705 0.0171 0.8231 -0.0516 0.0757 -0.1601 0.1066 -0.1040 147. (0.00469) RY*( 2) C 17 s( 0.02%)p99.99( 95.91%)d99.99( 4.08%) 0.0000 -0.0006 0.0089 0.0096 -0.0075 0.8648 0.0012 -0.4517 -0.0041 0.0840 0.1088 0.1188 -0.0085 0.0282 0.1182 148. (0.00298) RY*( 3) C 17 s( 0.06%)p99.99( 96.39%)d57.44( 3.55%) 0.0000 -0.0051 0.0209 0.0125 -0.0011 0.4416 -0.0017 0.7191 -0.0076 -0.5017 0.0337 0.0147 0.0821 -0.0496 -0.1579 149. (0.00112) RY*( 4) C 17 s( 97.32%)p 0.02( 1.54%)d 0.01( 1.14%) 0.0000 -0.0005 0.9864 0.0111 -0.0007 -0.0249 -0.0032 -0.0722 -0.0083 -0.0976 -0.0951 -0.0367 0.0090 -0.0118 0.0278 150. (0.00068) RY*( 5) C 17 s( 0.20%)p 2.33( 0.47%)d99.99( 99.32%) -0.0000 0.0005 0.0449 0.0037 0.0068 -0.0269 0.0088 -0.0566 -0.0058 0.0253 0.4307 -0.2283 0.4043 0.6891 -0.3425 151. (0.00019) RY*( 6) C 17 s( 1.25%)p 1.84( 2.30%)d77.24( 96.45%) -0.0000 0.0035 0.0756 0.0822 0.0158 -0.1362 0.0028 -0.0545 0.0006 -0.0347 0.5448 0.6857 -0.1807 -0.1977 -0.3546 152. (0.00017) RY*( 7) C 17 s( 0.34%)p14.21( 4.83%)d99.99( 94.83%) -0.0000 0.0037 0.0254 0.0523 0.0093 -0.0718 -0.0137 0.1775 0.0067 -0.1063 0.3526 0.1015 -0.3568 0.3977 0.7268 153. (0.00008) RY*( 8) C 17 s( 1.28%)p 3.99( 5.11%)d73.10( 93.61%) 154. (0.00006) RY*( 9) C 17 s( 28.96%)p 0.02( 0.67%)d 2.43( 70.37%) 155. (0.00002) RY*(10) C 17 s( 69.07%)p 0.00( 0.05%)d 0.45( 30.88%) 156. (0.00441) RY*( 1) C 18 s( 0.05%)p99.99( 92.70%)d99.99( 7.25%) -0.0000 -0.0093 0.0193 0.0032 -0.0151 -0.7446 0.0194 0.5986 0.0121 0.1161 0.1734 0.1276 0.0213 -0.0044 0.1604 157. (0.00262) RY*( 2) C 18 s( 1.68%)p56.91( 95.72%)d 1.55( 2.60%) -0.0000 -0.0157 0.1264 0.0245 0.0189 -0.3922 -0.0002 -0.3247 0.0184 -0.8350 -0.0165 0.0773 -0.1065 0.0777 -0.0486 158. (0.00064) RY*( 3) C 18 s( 0.03%)p99.99( 10.75%)d99.99( 89.22%) 0.0000 0.0004 0.0175 -0.0022 0.0049 -0.1573 0.0066 -0.2336 -0.0051 0.1676 -0.4330 -0.1828 -0.4383 -0.0778 0.6879 159. (0.00042) RY*( 4) C 18 s( 1.82%)p43.68( 79.41%)d10.33( 18.77%) 0.0000 0.0009 0.1347 0.0048 -0.0003 -0.4331 -0.0038 -0.6253 0.0004 0.4642 0.0801 0.1870 0.1077 -0.2310 -0.2853 160. (0.00030) RY*( 5) C 18 s( 95.96%)p 0.04( 3.38%)d 0.01( 0.65%) 0.0000 0.0047 0.9762 0.0821 0.0073 0.1221 -0.0118 0.1261 -0.0101 0.0520 -0.0242 -0.0271 -0.0340 0.0636 -0.0035 161. (0.00008) RY*( 6) C 18 s( 3.71%)p 0.60( 2.23%)d25.34( 94.06%) 162. (0.00004) RY*( 7) C 18 s( 52.87%)p 0.01( 0.41%)d 0.88( 46.72%) 163. (0.00003) RY*( 8) C 18 s( 0.14%)p48.63( 6.96%)d99.99( 92.90%) 164. (0.00001) RY*( 9) C 18 s( 0.84%)p 9.86( 8.28%)d99.99( 90.88%) 165. (0.00001) RY*(10) C 18 s( 42.95%)p 0.01( 0.28%)d 1.32( 56.77%) 166. (0.00483) RY*( 1) C 19 s( 0.48%)p99.99( 92.60%)d14.32( 6.91%) -0.0000 -0.0138 0.0671 0.0116 -0.0218 -0.7270 0.0016 0.0828 -0.0201 -0.6243 -0.0532 -0.2047 0.0997 -0.1157 -0.0327 167. (0.00272) RY*( 2) C 19 s( 0.24%)p99.99( 98.23%)d 6.32( 1.53%) -0.0000 -0.0010 0.0491 0.0027 -0.0160 0.4123 0.0265 -0.6997 0.0216 -0.5668 0.0711 0.0120 0.0513 -0.0368 0.0784 168. (0.00061) RY*( 3) C 19 s( 0.01%)p 1.00( 4.37%)d21.89( 95.62%) 0.0000 0.0000 0.0086 0.0027 -0.0059 -0.1041 -0.0084 -0.1471 0.0059 0.1053 -0.0697 -0.4860 -0.0628 0.6855 0.4913 169. (0.00038) RY*( 4) C 19 s( 0.37%)p99.99( 84.37%)d40.77( 15.25%) 0.0000 0.0002 0.0605 0.0088 -0.0021 -0.4663 -0.0042 -0.6439 0.0037 0.4600 -0.1545 0.1226 -0.1593 -0.2847 0.0848 170. (0.00026) RY*( 5) C 19 s( 94.50%)p 0.01( 0.50%)d 0.05( 5.00%) 0.0000 0.0025 0.9696 0.0703 0.0138 0.0341 0.0007 0.0583 0.0142 0.0045 -0.0180 0.0934 -0.1309 0.1234 -0.0927 171. (0.00009) RY*( 6) C 19 s( 1.93%)p 0.89( 1.72%)d49.89( 96.35%) 172. (0.00004) RY*( 7) C 19 s( 53.18%)p 0.00( 0.24%)d 0.88( 46.58%) 173. (0.00000) RY*( 8) C 19 s( 26.37%)p 0.20( 5.27%)d 2.59( 68.36%) 174. (0.00000) RY*( 9) C 19 s( 20.68%)p 0.31( 6.32%)d 3.53( 73.00%) 175. (0.00001) RY*(10) C 19 s( 2.27%)p 2.88( 6.52%)d40.25( 91.22%) 176. (0.00456) RY*( 1) C 20 s( 0.41%)p99.99( 92.21%)d17.92( 7.38%) -0.0000 -0.0134 0.0617 0.0114 0.0002 -0.0007 -0.0168 -0.5499 -0.0240 -0.7867 -0.0810 0.0575 -0.1751 0.1168 -0.1401 177. (0.00253) RY*( 2) C 20 s( 0.00%)p 1.00( 98.32%)d 0.02( 1.68%) 0.0000 -0.0000 0.0005 -0.0001 0.0328 -0.8544 -0.0156 0.4114 0.0112 -0.2872 0.0655 0.0904 -0.0204 0.0320 0.0538 178. (0.00058) RY*( 3) C 20 s( 0.01%)p 1.00( 0.32%)d99.99( 99.67%) 0.0000 -0.0000 0.0066 0.0036 0.0045 -0.0258 0.0065 -0.0409 -0.0043 0.0279 0.3921 -0.2839 0.4080 0.7362 -0.2322 179. (0.00039) RY*( 4) C 20 s( 0.01%)p 1.00( 89.25%)d 0.12( 10.74%) -0.0000 0.0001 0.0071 -0.0034 -0.0046 -0.4784 -0.0064 -0.6679 0.0046 0.4664 -0.1142 -0.1185 -0.1175 0.0855 0.2433 180. (0.00019) RY*( 5) C 20 s( 95.02%)p 0.00( 0.04%)d 0.05( 4.93%) 0.0000 0.0027 0.9678 0.1169 -0.0001 0.0053 0.0113 0.0067 0.0156 0.0008 0.1173 -0.0698 0.0856 -0.1131 0.1029 181. (0.00009) RY*( 6) C 20 s( 0.01%)p99.99( 1.72%)d99.99( 98.26%) 182. (0.00004) RY*( 7) C 20 s( 55.71%)p 0.00( 0.11%)d 0.79( 44.17%) 183. (0.00001) RY*( 8) C 20 s( 6.60%)p 0.98( 6.48%)d13.17( 86.92%) 184. (0.00001) RY*( 9) C 20 s( 24.91%)p 0.22( 5.55%)d 2.79( 69.55%) 185. (0.00000) RY*(10) C 20 s( 17.36%)p 0.35( 6.12%)d 4.41( 76.51%) 186. (0.00486) RY*( 1) C 21 s( 0.39%)p99.99( 92.70%)d17.84( 6.92%) -0.0000 -0.0140 0.0597 0.0110 0.0221 0.7214 -0.0194 -0.6252 -0.0057 -0.1215 0.1718 0.1185 0.0227 -0.0077 0.1582 187. (0.00271) RY*( 2) C 21 s( 0.23%)p99.99( 98.11%)d 7.32( 1.66%) -0.0000 -0.0018 0.0472 0.0060 0.0158 -0.4163 0.0104 -0.3104 0.0318 -0.8427 0.0150 -0.0714 0.0785 -0.0652 0.0293 188. (0.00061) RY*( 3) C 21 s( 0.04%)p62.99( 2.70%)d99.99( 97.25%) 0.0000 0.0001 0.0207 0.0002 0.0038 -0.0865 0.0063 -0.1140 -0.0040 0.0804 -0.4415 -0.2417 -0.4423 0.0256 0.7231 189. (0.00037) RY*( 4) C 21 s( 0.38%)p99.99( 86.72%)d33.58( 12.90%) 0.0000 0.0006 0.0595 -0.0173 -0.0048 -0.4821 -0.0046 -0.6424 0.0054 0.4712 0.1299 -0.0665 0.1188 0.2912 -0.0935 190. (0.00024) RY*( 5) C 21 s( 95.46%)p 0.01( 0.51%)d 0.04( 4.03%) 0.0000 0.0018 0.9739 0.0779 -0.0140 0.0352 0.0130 0.0595 0.0028 0.0012 -0.1160 -0.0197 -0.0775 0.0269 -0.1403 191. (0.00009) RY*( 6) C 21 s( 0.73%)p 2.57( 1.87%)d99.99( 97.40%) 192. (0.00004) RY*( 7) C 21 s( 50.19%)p 0.01( 0.30%)d 0.99( 49.51%) 193. (0.00001) RY*( 8) C 21 s( 2.66%)p 2.51( 6.69%)d34.08( 90.65%) 194. (0.00000) RY*( 9) C 21 s( 0.36%)p25.99( 9.47%)d99.99( 90.16%) 195. (0.00001) RY*(10) C 21 s( 49.60%)p 0.02( 1.05%)d 0.99( 49.35%) 196. (0.00478) RY*( 1) C 22 s( 0.00%)p 1.00( 93.48%)d 0.07( 6.51%) -0.0000 0.0057 -0.0018 0.0029 -0.0173 -0.7003 -0.0009 -0.0099 -0.0227 -0.6660 0.0557 0.1959 -0.0981 0.1163 0.0217 197. (0.00280) RY*( 2) C 22 s( 1.68%)p57.26( 96.21%)d 1.26( 2.11%) -0.0000 -0.0175 0.1263 0.0236 -0.0164 0.4377 0.0192 -0.7508 0.0085 -0.4539 -0.0655 -0.0408 -0.0527 0.0484 -0.1002 198. (0.00070) RY*( 3) C 22 s( 1.17%)p51.72( 60.35%)d32.97( 38.48%) -0.0000 -0.0046 0.1073 0.0119 0.0006 0.4068 0.0055 0.5063 -0.0098 -0.4262 -0.0391 0.3250 -0.0349 -0.4586 -0.2571 199. (0.00051) RY*( 4) C 22 s( 3.32%)p10.00( 33.16%)d19.15( 63.52%) -0.0000 -0.0027 0.1818 0.0113 -0.0061 0.2873 -0.0054 0.3946 -0.0028 -0.3054 -0.1139 -0.3717 -0.1102 0.5202 0.4488 200. (0.00034) RY*( 5) C 22 s( 91.42%)p 0.05( 4.83%)d 0.04( 3.75%) -0.0000 0.0050 0.9534 0.0724 -0.0039 -0.1402 -0.0021 -0.0120 -0.0157 0.1681 0.0573 0.0752 0.0675 0.0557 -0.1445 201. (0.00009) RY*( 6) C 22 s( 2.53%)p 0.70( 1.78%)d37.77( 95.68%) 202. (0.00004) RY*( 7) C 22 s( 52.25%)p 0.02( 1.27%)d 0.89( 46.49%) 203. (0.00005) RY*( 8) C 22 s( 0.95%)p 3.67( 3.49%)d99.99( 95.55%) 204. (0.00002) RY*( 9) C 22 s( 38.42%)p 0.08( 3.12%)d 1.52( 58.46%) 205. (0.00002) RY*(10) C 22 s( 8.32%)p 0.29( 2.41%)d10.73( 89.27%) 206. (0.00108) RY*( 1) H 23 s(100.00%) -0.0009 1.0000 207. (0.00079) RY*( 1) H 24 s(100.00%) -0.0013 1.0000 208. (0.00076) RY*( 1) H 25 s(100.00%) -0.0012 1.0000 209. (0.00079) RY*( 1) H 26 s(100.00%) -0.0012 1.0000 210. (0.00098) RY*( 1) H 27 s(100.00%) -0.0009 1.0000 211. (0.00265) RY*( 1)Cl 28 s( 0.00%)p 1.00( 54.06%)d 0.85( 45.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0016 0.7352 0.0000 0.5104 0.4460 0.0000 0.0000 212. (0.00260) RY*( 2)Cl 28 s( 0.18%)p99.99( 51.86%)d99.99( 47.96%) -0.0000 0.0000 0.0011 0.0418 0.0007 -0.0000 -0.0013 -0.4270 -0.0000 -0.0049 0.5798 -0.0000 -0.0000 -0.0000 0.2581 -0.0000 -0.0000 -0.6378 0.0790 213. (0.00119) RY*( 3)Cl 28 s( 25.31%)p 2.45( 61.92%)d 0.50( 12.76%) -0.0000 0.0000 0.0190 0.4991 0.0603 -0.0000 -0.0703 -0.6428 -0.0000 -0.0509 -0.4455 -0.0000 -0.0000 -0.0000 -0.3357 -0.0000 -0.0000 -0.0642 0.1042 214. (0.00012) RY*( 4)Cl 28 s( 36.73%)p 0.43( 15.85%)d 1.29( 47.42%) 0.0000 -0.0000 -0.0029 0.6059 0.0125 0.0000 -0.0016 0.3315 0.0000 0.0090 -0.2204 0.0000 0.0000 0.0000 0.6459 0.0000 0.0000 -0.0941 0.2194 215. (0.00010) RY*( 5)Cl 28 s( 0.00%)p 1.00( 16.35%)d 5.12( 83.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 -0.4042 0.0000 -0.1980 0.8929 0.0000 0.0000 216. (0.00008) RY*( 6)Cl 28 s( 5.17%)p 4.76( 24.65%)d13.56( 70.17%) 217. (0.00003) RY*( 7)Cl 28 s( 0.00%)p 1.00( 29.61%)d 2.38( 70.39%) 218. (0.00003) RY*( 8)Cl 28 s( 7.01%)p 0.90( 6.27%)d12.38( 86.72%) 219. (0.00002) RY*( 9)Cl 28 s( 27.47%)p 1.42( 38.94%)d 1.22( 33.59%) 220. (0.00000) RY*(10)Cl 28 s( 97.96%)p 0.01( 1.14%)d 0.01( 0.90%) 221. (0.02339) BD*( 1) C 1 - C 2 ( 47.73%) 0.6908* C 1 s( 27.36%)p 2.65( 72.60%)d 0.00( 0.04%) -0.0000 -0.5230 0.0059 -0.0013 0.6695 -0.0117 -0.5268 -0.0122 0.0000 0.0000 0.0164 0.0000 -0.0000 -0.0032 0.0104 ( 52.27%) -0.7230* C 2 s( 26.53%)p 2.77( 73.43%)d 0.00( 0.04%) -0.0003 -0.5150 0.0086 -0.0025 -0.7014 -0.0181 0.4918 -0.0101 -0.0000 0.0000 0.0170 -0.0000 -0.0000 -0.0062 0.0099 222. (0.04423) BD*( 1) C 1 - C 6 ( 48.66%) 0.6976* C 1 s( 27.36%)p 2.65( 72.59%)d 0.00( 0.05%) -0.0002 -0.5230 0.0049 -0.0006 -0.0354 -0.0016 0.4743 -0.0061 -0.7068 -0.0107 0.0008 -0.0025 0.0183 0.0058 -0.0118 ( 51.34%) -0.7165* C 6 s( 30.59%)p 2.27( 69.37%)d 0.00( 0.04%) -0.0001 -0.5531 -0.0045 0.0011 -0.0082 -0.0015 -0.4848 0.0051 0.6767 -0.0230 0.0010 0.0013 0.0168 0.0050 -0.0093 223. (0.04423) BD*( 1) C 1 - C 17 ( 48.66%) 0.6976* C 1 s( 27.36%)p 2.65( 72.59%)d 0.00( 0.05%) -0.0002 -0.5230 0.0049 -0.0006 -0.0354 -0.0016 0.4743 -0.0061 0.7068 0.0107 0.0008 0.0025 -0.0183 0.0058 -0.0118 ( 51.34%) -0.7165* C 17 s( 30.59%)p 2.27( 69.37%)d 0.00( 0.04%) -0.0001 -0.5531 -0.0045 0.0011 -0.0082 -0.0015 -0.4848 0.0051 -0.6767 0.0230 0.0010 -0.0013 -0.0168 0.0050 -0.0093 224. (0.05381) BD*( 1) C 1 -Cl 28 ( 54.37%) 0.7374* C 1 s( 17.93%)p 4.57( 81.89%)d 0.01( 0.18%) -0.0001 0.4230 0.0195 -0.0026 0.7398 -0.0078 0.5209 0.0124 0.0000 0.0000 0.0349 0.0000 -0.0000 0.0132 -0.0211 ( 45.63%) -0.6755*Cl 28 s( 18.36%)p 4.42( 81.20%)d 0.02( 0.44%) 0.0000 0.0003 0.4259 -0.0473 0.0003 -0.0002 -0.7341 0.0419 -0.0001 -0.5201 0.0288 0.0000 0.0000 0.0000 0.0540 0.0000 0.0000 0.0190 -0.0332 225. (0.00677) BD*( 1) C 2 - H 3 ( 37.39%) 0.6114* C 2 s( 24.49%)p 3.08( 75.44%)d 0.00( 0.06%) 0.0000 -0.4949 0.0010 0.0006 0.0094 0.0137 -0.5043 -0.0157 0.7066 -0.0179 -0.0008 0.0002 0.0199 0.0065 -0.0133 ( 62.61%) -0.7913* H 3 s(100.00%) -1.0000 -0.0012 226. (0.00933) BD*( 1) C 2 - H 4 ( 37.95%) 0.6160* C 2 s( 24.38%)p 3.10( 75.56%)d 0.00( 0.07%) -0.0002 0.4937 0.0067 -0.0005 -0.7115 -0.0177 -0.4986 0.0213 0.0000 -0.0000 0.0215 0.0000 0.0000 0.0054 -0.0128 ( 62.05%) -0.7877* H 4 s(100.00%) 1.0000 0.0014 227. (0.00677) BD*( 1) C 2 - H 5 ( 37.39%) 0.6114* C 2 s( 24.49%)p 3.08( 75.44%)d 0.00( 0.06%) 0.0000 -0.4949 0.0010 0.0006 0.0094 0.0137 -0.5043 -0.0157 -0.7066 0.0179 -0.0008 -0.0002 -0.0199 0.0065 -0.0133 ( 62.61%) -0.7913* H 5 s(100.00%) -1.0000 -0.0012 228. (0.02082) BD*( 1) C 6 - C 7 ( 48.95%) 0.6996* C 6 s( 34.52%)p 1.90( 65.45%)d 0.00( 0.04%) 0.0002 -0.5875 0.0032 -0.0006 -0.6077 -0.0079 0.5217 0.0028 -0.1137 0.0012 0.0167 -0.0025 0.0041 -0.0024 0.0087 ( 51.05%) -0.7145* C 7 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.04%) 0.0001 -0.5868 0.0043 -0.0021 0.5987 -0.0016 -0.5263 -0.0110 0.1397 0.0107 0.0176 -0.0026 0.0044 -0.0034 0.0085 229. (0.02104) BD*( 1) C 6 - C 11 ( 48.95%) 0.6997* C 6 s( 34.84%)p 1.87( 65.12%)d 0.00( 0.04%) 0.0003 -0.5902 0.0042 -0.0007 0.6085 0.0084 -0.0703 -0.0026 -0.5254 -0.0025 0.0028 0.0163 -0.0005 -0.0094 -0.0030 ( 51.05%) -0.7145* C 11 s( 34.39%)p 1.91( 65.57%)d 0.00( 0.04%) 0.0000 -0.5864 0.0045 -0.0021 -0.5994 -0.0001 0.0455 -0.0092 0.5423 0.0127 0.0037 0.0170 -0.0005 -0.0096 -0.0030 230. (0.34949) BD*( 2) C 6 - C 11 ( 49.84%) 0.7060* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 0.0048 0.0027 0.0001 -0.5099 -0.0012 -0.6981 -0.0011 -0.5024 0.0008 0.0086 -0.0027 -0.0083 0.0021 -0.0130 ( 50.16%) -0.7082* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0006 0.0005 0.0000 -0.5058 0.0022 -0.7031 0.0030 -0.4994 0.0023 -0.0076 -0.0046 0.0082 -0.0133 0.0058 231. (0.01355) BD*( 1) C 7 - C 8 ( 49.61%) 0.7043* C 7 s( 34.93%)p 1.86( 65.04%)d 0.00( 0.04%) -0.0001 0.5909 -0.0104 0.0003 0.0115 0.0262 -0.4720 -0.0218 0.6529 0.0017 -0.0001 -0.0021 -0.0157 -0.0047 0.0103 ( 50.39%) -0.7099* C 8 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) -0.0000 0.5907 -0.0071 0.0007 0.0125 0.0267 0.4556 -0.0043 -0.6647 -0.0200 -0.0019 0.0003 -0.0169 -0.0055 0.0093 232. (0.31572) BD*( 2) C 7 - C 8 ( 50.06%) 0.7075* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0005 -0.0023 -0.0004 0.5032 -0.0020 0.7046 -0.0035 0.5000 -0.0050 -0.0087 0.0040 0.0082 -0.0001 0.0135 ( 49.94%) -0.7067* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0022 -0.0006 -0.0002 0.5052 -0.0068 0.7062 -0.0087 0.4955 -0.0060 0.0013 -0.0096 -0.0011 -0.0133 -0.0093 233. (0.01788) BD*( 1) C 7 - H 16 ( 38.51%) 0.6205* C 7 s( 30.58%)p 2.27( 69.37%)d 0.00( 0.06%) 0.0002 -0.5528 -0.0112 0.0018 -0.6223 -0.0001 0.0540 0.0069 0.5505 -0.0222 0.0029 0.0202 -0.0011 -0.0110 -0.0040 ( 61.49%) -0.7842* H 16 s(100.00%) -1.0000 -0.0009 234. (0.01344) BD*( 1) C 8 - C 9 ( 49.95%) 0.7068* C 8 s( 34.81%)p 1.87( 65.15%)d 0.00( 0.04%) 0.0000 -0.5899 0.0076 -0.0004 0.5953 -0.0018 -0.0436 0.0212 -0.5422 -0.0282 0.0036 0.0170 -0.0011 -0.0100 -0.0023 ( 50.05%) -0.7074* C 9 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0000 -0.5904 0.0071 -0.0006 -0.6079 -0.0252 0.0707 0.0228 0.5245 -0.0070 0.0021 0.0174 0.0001 -0.0091 -0.0043 235. (0.01025) BD*( 1) C 8 - H 15 ( 37.97%) 0.6162* C 8 s( 30.26%)p 2.30( 69.69%)d 0.00( 0.06%) 0.0003 -0.5499 -0.0116 0.0009 -0.6236 0.0098 0.5393 -0.0081 -0.1303 0.0013 0.0202 -0.0044 0.0045 -0.0029 0.0109 ( 62.03%) -0.7876* H 15 s(100.00%) -1.0000 -0.0013 236. (0.01352) BD*( 1) C 9 - C 10 ( 50.05%) 0.7075* C 9 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0071 0.0006 -0.6088 -0.0251 0.5163 0.0012 -0.1115 0.0240 -0.0170 0.0040 -0.0053 0.0019 -0.0083 ( 49.95%) -0.7068* C 10 s( 34.84%)p 1.87( 65.12%)d 0.00( 0.04%) -0.0000 0.5902 -0.0071 0.0005 0.5941 -0.0018 -0.5266 -0.0193 0.1406 0.0293 -0.0171 0.0022 -0.0034 0.0034 -0.0090 237. (0.32480) BD*( 2) C 9 - C 10 ( 49.86%) 0.7061* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0009 0.0002 0.0001 -0.5080 0.0073 -0.7047 0.0103 -0.4947 0.0073 -0.0009 0.0093 0.0008 0.0135 0.0089 ( 50.14%) -0.7081* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0014 0.0002 -0.0000 -0.5072 0.0073 -0.7057 0.0101 -0.4941 0.0071 -0.0073 -0.0054 0.0077 -0.0138 0.0044 238. (0.01044) BD*( 1) C 9 - H 14 ( 38.01%) 0.6165* C 9 s( 30.22%)p 2.31( 69.72%)d 0.00( 0.06%) 0.0003 -0.5496 -0.0114 0.0010 -0.0001 0.0001 0.4803 -0.0072 -0.6829 0.0102 0.0005 0.0003 0.0197 0.0066 -0.0119 ( 61.99%) -0.7874* H 14 s(100.00%) -1.0000 -0.0012 239. (0.01324) BD*( 1) C 10 - C 11 ( 50.46%) 0.7104* C 10 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0080 0.0006 -0.0152 -0.0266 0.4687 0.0214 -0.6556 -0.0030 -0.0005 -0.0018 -0.0167 -0.0048 0.0107 ( 49.54%) -0.7038* C 11 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0001 0.5917 -0.0104 0.0001 -0.0149 -0.0270 -0.4587 0.0053 0.6616 0.0200 -0.0018 0.0004 -0.0165 -0.0054 0.0088 240. (0.01025) BD*( 1) C 10 - H 13 ( 37.98%) 0.6163* C 10 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) -0.0003 0.5499 0.0119 -0.0009 -0.6231 0.0099 0.0602 -0.0014 0.5522 -0.0080 -0.0026 -0.0205 0.0016 0.0115 0.0037 ( 62.02%) -0.7875* H 13 s(100.00%) 1.0000 0.0012 241. (0.01209) BD*( 1) C 11 - H 12 ( 37.94%) 0.6159* C 11 s( 30.54%)p 2.27( 69.41%)d 0.00( 0.06%) -0.0003 0.5525 0.0115 -0.0017 -0.6194 0.0022 0.5406 -0.0123 -0.1333 0.0160 -0.0201 0.0045 -0.0049 0.0030 -0.0106 ( 62.06%) -0.7878* H 12 s(100.00%) 1.0000 0.0009 242. (0.02104) BD*( 1) C 17 - C 18 ( 48.95%) 0.6997* C 17 s( 34.84%)p 1.87( 65.12%)d 0.00( 0.04%) 0.0003 -0.5902 0.0042 -0.0007 0.6085 0.0084 -0.0703 -0.0026 0.5254 0.0025 0.0028 -0.0163 0.0005 -0.0094 -0.0030 ( 51.05%) -0.7145* C 18 s( 34.39%)p 1.91( 65.57%)d 0.00( 0.04%) 0.0000 -0.5864 0.0045 -0.0021 -0.5994 -0.0001 0.0455 -0.0092 -0.5423 -0.0127 0.0037 -0.0170 0.0005 -0.0096 -0.0030 243. (0.34949) BD*( 2) C 17 - C 18 ( 49.84%) 0.7060* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 0.0048 0.0027 0.0001 -0.5099 -0.0012 -0.6981 -0.0011 0.5024 -0.0008 0.0086 0.0027 0.0083 0.0021 -0.0130 ( 50.16%) -0.7082* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0006 0.0005 0.0000 -0.5058 0.0022 -0.7031 0.0030 0.4994 -0.0023 -0.0076 0.0046 -0.0082 -0.0133 0.0058 244. (0.02082) BD*( 1) C 17 - C 22 ( 48.95%) 0.6996* C 17 s( 34.52%)p 1.90( 65.45%)d 0.00( 0.04%) 0.0002 -0.5875 0.0032 -0.0006 -0.6077 -0.0079 0.5217 0.0028 0.1137 -0.0012 0.0167 0.0025 -0.0041 -0.0024 0.0087 ( 51.05%) -0.7145* C 22 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.04%) 0.0001 -0.5868 0.0043 -0.0021 0.5987 -0.0016 -0.5263 -0.0110 -0.1397 -0.0107 0.0176 0.0026 -0.0044 -0.0034 0.0085 245. (0.01324) BD*( 1) C 18 - C 19 ( 49.54%) 0.7038* C 18 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) 0.0001 -0.5917 0.0104 -0.0001 0.0149 0.0270 0.4587 -0.0053 0.6616 0.0200 0.0018 0.0004 -0.0165 0.0054 -0.0088 ( 50.46%) -0.7104* C 19 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0000 -0.5905 0.0080 -0.0006 0.0152 0.0266 -0.4687 -0.0214 -0.6556 -0.0030 0.0005 -0.0018 -0.0167 0.0048 -0.0107 246. (0.01209) BD*( 1) C 18 - H 27 ( 37.94%) 0.6159* C 18 s( 30.54%)p 2.27( 69.41%)d 0.00( 0.06%) -0.0003 0.5525 0.0115 -0.0017 -0.6194 0.0022 0.5406 -0.0123 0.1333 -0.0160 -0.0201 -0.0045 0.0049 0.0030 -0.0106 ( 62.06%) -0.7878* H 27 s(100.00%) 1.0000 0.0009 247. (0.01352) BD*( 1) C 19 - C 20 ( 49.95%) 0.7068* C 19 s( 34.84%)p 1.87( 65.12%)d 0.00( 0.04%) 0.0000 -0.5902 0.0071 -0.0005 -0.5941 0.0018 0.5266 0.0193 0.1406 0.0293 0.0171 0.0022 -0.0034 -0.0034 0.0090 ( 50.05%) -0.7075* C 20 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0000 -0.5905 0.0071 -0.0006 0.6088 0.0251 -0.5163 -0.0012 -0.1115 0.0240 0.0170 0.0040 -0.0053 -0.0019 0.0083 248. (0.32480) BD*( 2) C 19 - C 20 ( 50.14%) 0.7081* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0014 -0.0002 0.0000 0.5072 -0.0073 0.7057 -0.0101 -0.4941 0.0071 0.0073 -0.0054 0.0077 0.0138 -0.0044 ( 49.86%) -0.7061* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0009 -0.0002 -0.0001 0.5080 -0.0073 0.7047 -0.0103 -0.4947 0.0073 0.0009 0.0093 0.0008 -0.0135 -0.0089 249. (0.01025) BD*( 1) C 19 - H 26 ( 37.98%) 0.6163* C 19 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) -0.0003 0.5499 0.0119 -0.0009 -0.6231 0.0099 0.0602 -0.0014 -0.5522 0.0080 -0.0026 0.0205 -0.0016 0.0115 0.0037 ( 62.02%) -0.7875* H 26 s(100.00%) 1.0000 0.0012 250. (0.01344) BD*( 1) C 20 - C 21 ( 50.05%) 0.7074* C 20 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5904 -0.0071 0.0006 0.6079 0.0252 -0.0707 -0.0228 0.5245 -0.0070 -0.0021 0.0174 0.0001 0.0091 0.0043 ( 49.95%) -0.7068* C 21 s( 34.81%)p 1.87( 65.15%)d 0.00( 0.04%) -0.0000 0.5899 -0.0076 0.0004 -0.5953 0.0018 0.0436 -0.0212 -0.5422 -0.0282 -0.0036 0.0170 -0.0011 0.0100 0.0023 251. (0.01044) BD*( 1) C 20 - H 25 ( 38.01%) 0.6165* C 20 s( 30.22%)p 2.31( 69.72%)d 0.00( 0.06%) -0.0003 0.5496 0.0114 -0.0010 0.0001 -0.0001 -0.4803 0.0072 -0.6829 0.0102 -0.0005 0.0003 0.0197 -0.0066 0.0119 ( 61.99%) -0.7874* H 25 s(100.00%) 1.0000 0.0012 252. (0.01355) BD*( 1) C 21 - C 22 ( 50.39%) 0.7099* C 21 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) -0.0000 0.5907 -0.0071 0.0007 0.0125 0.0267 0.4556 -0.0043 0.6647 0.0200 -0.0019 -0.0003 0.0169 -0.0055 0.0093 ( 49.61%) -0.7043* C 22 s( 34.93%)p 1.86( 65.04%)d 0.00( 0.04%) -0.0001 0.5909 -0.0104 0.0003 0.0115 0.0262 -0.4720 -0.0218 -0.6529 -0.0017 -0.0001 0.0021 0.0157 -0.0047 0.0103 253. (0.31572) BD*( 2) C 21 - C 22 ( 49.94%) 0.7067* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0022 0.0006 0.0002 -0.5052 0.0068 -0.7062 0.0087 0.4955 -0.0060 -0.0013 -0.0096 -0.0011 0.0133 0.0093 ( 50.06%) -0.7075* C 22 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0005 0.0023 0.0004 -0.5032 0.0020 -0.7046 0.0035 0.5000 -0.0050 0.0087 0.0040 0.0082 0.0001 -0.0135 254. (0.01025) BD*( 1) C 21 - H 24 ( 37.97%) 0.6162* C 21 s( 30.26%)p 2.30( 69.69%)d 0.00( 0.06%) 0.0003 -0.5499 -0.0116 0.0009 -0.6236 0.0098 0.5393 -0.0081 0.1303 -0.0013 0.0202 0.0044 -0.0045 -0.0029 0.0109 ( 62.03%) -0.7876* H 24 s(100.00%) -1.0000 -0.0013 255. (0.01788) BD*( 1) C 22 - H 23 ( 38.51%) 0.6205* C 22 s( 30.58%)p 2.27( 69.37%)d 0.00( 0.06%) 0.0002 -0.5528 -0.0112 0.0018 -0.6223 -0.0001 0.0540 0.0069 -0.5505 0.0222 0.0029 -0.0202 0.0011 -0.0110 -0.0040 ( 61.49%) -0.7842* H 23 s(100.00%) -1.0000 -0.0009 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 144.7 90.0 140.7 4.0 90.0 326.2 1.5 2. BD ( 1) C 1 - C 6 35.2 270.0 33.2 274.5 3.2 143.7 88.8 1.3 3. BD ( 1) C 1 - C 17 144.8 270.0 146.8 274.5 3.2 36.3 88.8 1.3 5. BD ( 1) C 2 - H 3 144.5 89.8 142.9 92.6 2.3 -- -- -- 6. BD ( 1) C 2 - H 4 90.0 215.2 90.0 213.2 2.0 -- -- -- 7. BD ( 1) C 2 - H 5 35.5 89.8 37.1 92.6 2.3 -- -- -- 8. BD ( 1) C 6 - C 7 81.0 319.1 82.1 319.6 1.2 100.6 138.0 1.9 9. BD ( 1) C 6 - C 11 48.6 174.5 49.6 173.3 1.4 132.7 356.5 2.0 10. BD ( 2) C 6 - C 11 48.6 174.5 120.1 233.8 90.0 120.0 234.3 89.8 11. BD ( 1) C 7 - C 8 35.1 270.0 37.1 274.4 3.2 146.5 85.0 3.2 12. BD ( 2) C 7 - C 8 35.1 270.0 119.9 234.4 90.1 60.3 54.5 89.9 13. BD ( 1) C 7 - H 16 131.4 354.5 130.2 354.4 1.2 -- -- -- 14. BD ( 1) C 8 - C 9 48.6 174.5 46.2 177.8 3.4 129.0 351.6 3.3 16. BD ( 1) C 9 - C 10 99.0 139.1 96.1 140.8 3.3 78.1 317.3 3.4 17. BD ( 2) C 9 - C 10 99.0 139.1 60.3 54.2 90.0 60.4 54.3 90.0 19. BD ( 1) C 10 - C 11 144.9 90.0 143.2 94.9 3.3 33.7 264.7 3.3 22. BD ( 1) C 17 - C 18 131.4 174.5 130.4 173.3 1.4 47.3 356.5 2.0 23. BD ( 2) C 17 - C 18 131.4 174.5 59.9 233.8 90.0 60.0 234.3 89.8 24. BD ( 1) C 17 - C 22 99.0 319.1 97.9 319.6 1.2 79.4 138.0 1.9 25. BD ( 1) C 18 - C 19 144.9 270.0 146.3 264.7 3.3 36.8 94.9 3.3 27. BD ( 1) C 19 - C 20 99.0 319.1 101.9 317.3 3.4 83.9 140.8 3.3 28. BD ( 2) C 19 - C 20 99.0 319.1 119.6 54.3 90.0 119.7 54.2 90.0 30. BD ( 1) C 20 - C 21 48.6 354.5 51.0 351.6 3.3 133.8 177.8 3.4 32. BD ( 1) C 21 - C 22 35.1 90.0 33.5 85.0 3.2 142.9 274.4 3.2 33. BD ( 2) C 21 - C 22 35.1 90.0 119.7 54.5 89.9 60.1 234.4 90.1 35. BD ( 1) C 22 - H 23 48.6 354.5 49.8 354.4 1.2 -- -- -- 56. LP ( 2)Cl 28 -- -- 0.0 0.0 -- -- -- -- 57. LP ( 3)Cl 28 -- -- 90.0 125.0 -- -- -- -- 230. BD*( 2) C 6 - C 11 48.6 174.5 120.1 233.8 90.0 120.0 234.3 89.8 232. BD*( 2) C 7 - C 8 35.1 270.0 119.9 234.4 90.1 60.3 54.5 89.9 237. BD*( 2) C 9 - C 10 99.0 139.1 60.3 54.2 90.0 60.4 54.3 90.0 243. BD*( 2) C 17 - C 18 131.4 174.5 59.9 233.8 90.0 60.0 234.3 89.8 248. BD*( 2) C 19 - C 20 99.0 319.1 119.6 54.3 90.0 119.7 54.2 90.0 253. BD*( 2) C 21 - C 22 35.1 90.0 119.7 54.5 89.9 60.1 234.4 90.1 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 / 82. RY*( 2) C 6 1.25 1.69 0.041 1. BD ( 1) C 1 - C 2 /147. RY*( 2) C 17 1.25 1.69 0.041 1. BD ( 1) C 1 - C 2 /212. RY*( 2)Cl 28 0.68 1.36 0.027 1. BD ( 1) C 1 - C 2 /222. BD*( 1) C 1 - C 6 1.42 0.99 0.034 1. BD ( 1) C 1 - C 2 /223. BD*( 1) C 1 - C 17 1.42 0.99 0.034 1. BD ( 1) C 1 - C 2 /225. BD*( 1) C 2 - H 3 0.65 1.07 0.024 1. BD ( 1) C 1 - C 2 /227. BD*( 1) C 2 - H 5 0.65 1.07 0.024 1. BD ( 1) C 1 - C 2 /228. BD*( 1) C 6 - C 7 2.79 1.16 0.051 1. BD ( 1) C 1 - C 2 /244. BD*( 1) C 17 - C 22 2.79 1.16 0.051 2. BD ( 1) C 1 - C 6 / 69. RY*( 2) C 2 0.51 1.67 0.026 2. BD ( 1) C 1 - C 6 / 91. RY*( 1) C 7 1.53 1.92 0.049 2. BD ( 1) C 1 - C 6 /131. RY*( 1) C 11 1.16 1.87 0.042 2. BD ( 1) C 1 - C 6 /148. RY*( 3) C 17 1.26 1.40 0.038 2. BD ( 1) C 1 - C 6 /211. RY*( 1)Cl 28 0.53 1.33 0.024 2. BD ( 1) C 1 - C 6 /221. BD*( 1) C 1 - C 2 0.99 0.98 0.028 2. BD ( 1) C 1 - C 6 /223. BD*( 1) C 1 - C 17 1.55 1.00 0.035 2. BD ( 1) C 1 - C 6 /225. BD*( 1) C 2 - H 3 1.34 1.08 0.034 2. BD ( 1) C 1 - C 6 /228. BD*( 1) C 6 - C 7 1.76 1.17 0.041 2. BD ( 1) C 1 - C 6 /229. BD*( 1) C 6 - C 11 1.71 1.17 0.040 2. BD ( 1) C 1 - C 6 /231. BD*( 1) C 7 - C 8 1.91 1.17 0.042 2. BD ( 1) C 1 - C 6 /239. BD*( 1) C 10 - C 11 1.68 1.17 0.040 2. BD ( 1) C 1 - C 6 /242. BD*( 1) C 17 - C 18 1.28 1.17 0.035 2. BD ( 1) C 1 - C 6 /243. BD*( 2) C 17 - C 18 1.56 0.65 0.031 3. BD ( 1) C 1 - C 17 / 69. RY*( 2) C 2 0.51 1.67 0.026 3. BD ( 1) C 1 - C 17 / 83. RY*( 3) C 6 1.26 1.40 0.038 3. BD ( 1) C 1 - C 17 /156. RY*( 1) C 18 1.16 1.87 0.042 3. BD ( 1) C 1 - C 17 /196. RY*( 1) C 22 1.53 1.92 0.049 3. BD ( 1) C 1 - C 17 /211. RY*( 1)Cl 28 0.53 1.33 0.024 3. BD ( 1) C 1 - C 17 /221. BD*( 1) C 1 - C 2 0.99 0.98 0.028 3. BD ( 1) C 1 - C 17 /222. BD*( 1) C 1 - C 6 1.55 1.00 0.035 3. BD ( 1) C 1 - C 17 /227. BD*( 1) C 2 - H 5 1.34 1.08 0.034 3. BD ( 1) C 1 - C 17 /229. BD*( 1) C 6 - C 11 1.28 1.17 0.035 3. BD ( 1) C 1 - C 17 /230. BD*( 2) C 6 - C 11 1.56 0.65 0.031 3. BD ( 1) C 1 - C 17 /242. BD*( 1) C 17 - C 18 1.71 1.17 0.040 3. BD ( 1) C 1 - C 17 /244. BD*( 1) C 17 - C 22 1.76 1.17 0.041 3. BD ( 1) C 1 - C 17 /245. BD*( 1) C 18 - C 19 1.68 1.17 0.040 3. BD ( 1) C 1 - C 17 /252. BD*( 1) C 21 - C 22 1.91 1.17 0.042 4. BD ( 1) C 1 -Cl 28 / 60. RY*( 3) C 1 0.50 1.58 0.025 4. BD ( 1) C 1 -Cl 28 / 68. RY*( 1) C 2 0.63 1.51 0.028 4. BD ( 1) C 1 -Cl 28 / 83. RY*( 3) C 6 0.67 1.47 0.028 4. BD ( 1) C 1 -Cl 28 /148. RY*( 3) C 17 0.67 1.47 0.028 4. BD ( 1) C 1 -Cl 28 /226. BD*( 1) C 2 - H 4 1.72 1.14 0.040 4. BD ( 1) C 1 -Cl 28 /229. BD*( 1) C 6 - C 11 0.95 1.24 0.031 4. BD ( 1) C 1 -Cl 28 /230. BD*( 2) C 6 - C 11 1.54 0.73 0.033 4. BD ( 1) C 1 -Cl 28 /242. BD*( 1) C 17 - C 18 0.95 1.24 0.031 4. BD ( 1) C 1 -Cl 28 /243. BD*( 2) C 17 - C 18 1.54 0.73 0.033 5. BD ( 1) C 2 - H 3 /222. BD*( 1) C 1 - C 6 2.85 0.89 0.045 6. BD ( 1) C 2 - H 4 /224. BD*( 1) C 1 -Cl 28 4.67 0.66 0.050 7. BD ( 1) C 2 - H 5 /223. BD*( 1) C 1 - C 17 2.85 0.89 0.045 8. BD ( 1) C 6 - C 7 / 58. RY*( 1) C 1 0.62 1.65 0.029 8. BD ( 1) C 6 - C 7 /101. RY*( 1) C 8 0.76 1.93 0.034 8. BD ( 1) C 6 - C 7 /102. RY*( 2) C 8 1.32 1.39 0.038 8. BD ( 1) C 6 - C 7 /132. RY*( 2) C 11 0.68 1.57 0.029 8. BD ( 1) C 6 - C 7 /221. BD*( 1) C 1 - C 2 1.04 1.03 0.029 8. BD ( 1) C 6 - C 7 /222. BD*( 1) C 1 - C 6 1.74 1.05 0.038 8. BD ( 1) C 6 - C 7 /229. BD*( 1) C 6 - C 11 3.25 1.22 0.056 8. BD ( 1) C 6 - C 7 /231. BD*( 1) C 7 - C 8 2.21 1.22 0.047 8. BD ( 1) C 6 - C 7 /233. BD*( 1) C 7 - H 16 1.23 1.17 0.034 8. BD ( 1) C 6 - C 7 /235. BD*( 1) C 8 - H 15 1.83 1.15 0.041 8. BD ( 1) C 6 - C 7 /241. BD*( 1) C 11 - H 12 1.91 1.14 0.042 9. BD ( 1) C 6 - C 11 / 58. RY*( 1) C 1 0.96 1.65 0.036 9. BD ( 1) C 6 - C 11 / 92. RY*( 2) C 7 0.54 1.50 0.025 9. BD ( 1) C 6 - C 11 /121. RY*( 1) C 10 0.76 1.93 0.034 9. BD ( 1) C 6 - C 11 /122. RY*( 2) C 10 1.36 1.39 0.039 9. BD ( 1) C 6 - C 11 /222. BD*( 1) C 1 - C 6 1.98 1.05 0.041 9. BD ( 1) C 6 - C 11 /223. BD*( 1) C 1 - C 17 0.54 1.05 0.021 9. BD ( 1) C 6 - C 11 /224. BD*( 1) C 1 -Cl 28 0.87 0.82 0.024 9. BD ( 1) C 6 - C 11 /228. BD*( 1) C 6 - C 7 3.28 1.22 0.057 9. BD ( 1) C 6 - C 11 /233. BD*( 1) C 7 - H 16 1.92 1.17 0.042 9. BD ( 1) C 6 - C 11 /239. BD*( 1) C 10 - C 11 2.29 1.22 0.047 9. BD ( 1) C 6 - C 11 /240. BD*( 1) C 10 - H 13 1.83 1.15 0.041 9. BD ( 1) C 6 - C 11 /241. BD*( 1) C 11 - H 12 1.11 1.14 0.032 10. BD ( 2) C 6 - C 11 / 93. RY*( 3) C 7 1.28 1.39 0.041 10. BD ( 2) C 6 - C 11 /123. RY*( 3) C 10 0.54 2.11 0.033 10. BD ( 2) C 6 - C 11 /124. RY*( 4) C 10 0.71 1.02 0.026 10. BD ( 2) C 6 - C 11 /223. BD*( 1) C 1 - C 17 2.21 0.62 0.036 10. BD ( 2) C 6 - C 11 /224. BD*( 1) C 1 -Cl 28 4.48 0.39 0.040 10. BD ( 2) C 6 - C 11 /232. BD*( 2) C 7 - C 8 18.61 0.27 0.064 10. BD ( 2) C 6 - C 11 /237. BD*( 2) C 9 - C 10 19.41 0.27 0.065 10. BD ( 2) C 6 - C 11 /243. BD*( 2) C 17 - C 18 0.53 0.27 0.011 11. BD ( 1) C 7 - C 8 / 81. RY*( 1) C 6 1.50 1.92 0.048 11. BD ( 1) C 7 - C 8 / 82. RY*( 2) C 6 0.82 1.75 0.034 11. BD ( 1) C 7 - C 8 /111. RY*( 1) C 9 0.64 1.93 0.031 11. BD ( 1) C 7 - C 8 /112. RY*( 2) C 9 1.32 1.38 0.038 11. BD ( 1) C 7 - C 8 /222. BD*( 1) C 1 - C 6 3.33 1.05 0.053 11. BD ( 1) C 7 - C 8 /228. BD*( 1) C 6 - C 7 2.63 1.22 0.051 11. BD ( 1) C 7 - C 8 /233. BD*( 1) C 7 - H 16 1.24 1.16 0.034 11. BD ( 1) C 7 - C 8 /234. BD*( 1) C 8 - C 9 1.87 1.21 0.043 11. BD ( 1) C 7 - C 8 /235. BD*( 1) C 8 - H 15 0.88 1.14 0.028 11. BD ( 1) C 7 - C 8 /238. BD*( 1) C 9 - H 14 2.02 1.14 0.043 12. BD ( 2) C 7 - C 8 /114. RY*( 4) C 9 1.20 0.96 0.033 12. BD ( 2) C 7 - C 8 /230. BD*( 2) C 6 - C 11 20.26 0.27 0.066 12. BD ( 2) C 7 - C 8 /237. BD*( 2) C 9 - C 10 19.40 0.27 0.064 13. BD ( 1) C 7 - H 16 / 81. RY*( 1) C 6 1.56 1.77 0.047 13. BD ( 1) C 7 - H 16 /101. RY*( 1) C 8 1.26 1.78 0.043 13. BD ( 1) C 7 - H 16 /206. RY*( 1) H 23 0.79 1.25 0.028 13. BD ( 1) C 7 - H 16 /228. BD*( 1) C 6 - C 7 1.06 1.07 0.030 13. BD ( 1) C 7 - H 16 /229. BD*( 1) C 6 - C 11 3.79 1.07 0.057 13. BD ( 1) C 7 - H 16 /231. BD*( 1) C 7 - C 8 0.69 1.07 0.024 13. BD ( 1) C 7 - H 16 /234. BD*( 1) C 8 - C 9 2.98 1.07 0.050 13. BD ( 1) C 7 - H 16 /255. BD*( 1) C 22 - H 23 3.85 1.01 0.056 14. BD ( 1) C 8 - C 9 / 91. RY*( 1) C 7 0.72 1.97 0.034 14. BD ( 1) C 8 - C 9 / 92. RY*( 2) C 7 1.37 1.50 0.041 14. BD ( 1) C 8 - C 9 /121. RY*( 1) C 10 0.64 1.92 0.032 14. BD ( 1) C 8 - C 9 /122. RY*( 2) C 10 1.35 1.38 0.039 14. BD ( 1) C 8 - C 9 /231. BD*( 1) C 7 - C 8 1.94 1.22 0.043 14. BD ( 1) C 8 - C 9 /233. BD*( 1) C 7 - H 16 2.18 1.16 0.045 14. BD ( 1) C 8 - C 9 /235. BD*( 1) C 8 - H 15 0.90 1.14 0.029 14. BD ( 1) C 8 - C 9 /236. BD*( 1) C 9 - C 10 1.85 1.21 0.042 14. BD ( 1) C 8 - C 9 /238. BD*( 1) C 9 - H 14 0.90 1.14 0.029 14. BD ( 1) C 8 - C 9 /240. BD*( 1) C 10 - H 13 2.05 1.14 0.043 15. BD ( 1) C 8 - H 15 / 91. RY*( 1) C 7 1.03 1.82 0.039 15. BD ( 1) C 8 - H 15 /111. RY*( 1) C 9 1.06 1.78 0.039 15. BD ( 1) C 8 - H 15 /228. BD*( 1) C 6 - C 7 3.43 1.07 0.054 15. BD ( 1) C 8 - H 15 /231. BD*( 1) C 7 - C 8 0.61 1.07 0.023 15. BD ( 1) C 8 - H 15 /234. BD*( 1) C 8 - C 9 0.56 1.06 0.022 15. BD ( 1) C 8 - H 15 /236. BD*( 1) C 9 - C 10 3.23 1.06 0.052 16. BD ( 1) C 9 - C 10 /101. RY*( 1) C 8 0.65 1.92 0.032 16. BD ( 1) C 9 - C 10 /102. RY*( 2) C 8 1.36 1.39 0.039 16. BD ( 1) C 9 - C 10 /131. RY*( 1) C 11 0.82 1.92 0.036 16. BD ( 1) C 9 - C 10 /132. RY*( 2) C 11 1.06 1.57 0.037 16. BD ( 1) C 9 - C 10 /234. BD*( 1) C 8 - C 9 1.85 1.21 0.042 16. BD ( 1) C 9 - C 10 /235. BD*( 1) C 8 - H 15 2.05 1.14 0.043 16. BD ( 1) C 9 - C 10 /238. BD*( 1) C 9 - H 14 0.90 1.14 0.029 16. BD ( 1) C 9 - C 10 /239. BD*( 1) C 10 - C 11 1.94 1.22 0.043 16. BD ( 1) C 9 - C 10 /240. BD*( 1) C 10 - H 13 0.90 1.14 0.029 16. BD ( 1) C 9 - C 10 /241. BD*( 1) C 11 - H 12 2.15 1.14 0.044 17. BD ( 2) C 9 - C 10 /104. RY*( 4) C 8 1.34 1.00 0.036 17. BD ( 2) C 9 - C 10 /134. RY*( 4) C 11 1.42 1.10 0.039 17. BD ( 2) C 9 - C 10 /230. BD*( 2) C 6 - C 11 18.98 0.27 0.064 17. BD ( 2) C 9 - C 10 /232. BD*( 2) C 7 - C 8 19.29 0.27 0.064 18. BD ( 1) C 9 - H 14 /101. RY*( 1) C 8 1.07 1.77 0.039 18. BD ( 1) C 9 - H 14 /121. RY*( 1) C 10 1.08 1.77 0.039 18. BD ( 1) C 9 - H 14 /231. BD*( 1) C 7 - C 8 3.24 1.07 0.053 18. BD ( 1) C 9 - H 14 /234. BD*( 1) C 8 - C 9 0.56 1.06 0.022 18. BD ( 1) C 9 - H 14 /236. BD*( 1) C 9 - C 10 0.56 1.06 0.022 18. BD ( 1) C 9 - H 14 /239. BD*( 1) C 10 - C 11 3.25 1.07 0.053 19. BD ( 1) C 10 - C 11 / 81. RY*( 1) C 6 0.64 1.92 0.031 19. BD ( 1) C 10 - C 11 / 82. RY*( 2) C 6 1.83 1.75 0.051 19. BD ( 1) C 10 - C 11 /111. RY*( 1) C 9 0.64 1.93 0.032 19. BD ( 1) C 10 - C 11 /112. RY*( 2) C 9 1.28 1.39 0.038 19. BD ( 1) C 10 - C 11 /222. BD*( 1) C 1 - C 6 3.51 1.05 0.055 19. BD ( 1) C 10 - C 11 /229. BD*( 1) C 6 - C 11 2.71 1.22 0.051 19. BD ( 1) C 10 - C 11 /236. BD*( 1) C 9 - C 10 1.88 1.21 0.043 19. BD ( 1) C 10 - C 11 /238. BD*( 1) C 9 - H 14 2.02 1.14 0.043 19. BD ( 1) C 10 - C 11 /240. BD*( 1) C 10 - H 13 0.89 1.14 0.029 19. BD ( 1) C 10 - C 11 /241. BD*( 1) C 11 - H 12 1.10 1.14 0.032 20. BD ( 1) C 10 - H 13 /111. RY*( 1) C 9 1.06 1.78 0.039 20. BD ( 1) C 10 - H 13 /131. RY*( 1) C 11 1.01 1.77 0.038 20. BD ( 1) C 10 - H 13 /229. BD*( 1) C 6 - C 11 3.44 1.06 0.054 20. BD ( 1) C 10 - H 13 /234. BD*( 1) C 8 - C 9 3.22 1.06 0.052 20. BD ( 1) C 10 - H 13 /236. BD*( 1) C 9 - C 10 0.56 1.06 0.022 20. BD ( 1) C 10 - H 13 /239. BD*( 1) C 10 - C 11 0.61 1.07 0.023 21. BD ( 1) C 11 - H 12 / 81. RY*( 1) C 6 1.54 1.77 0.047 21. BD ( 1) C 11 - H 12 /121. RY*( 1) C 10 1.18 1.78 0.041 21. BD ( 1) C 11 - H 12 /225. BD*( 1) C 2 - H 3 0.62 0.98 0.022 21. BD ( 1) C 11 - H 12 /228. BD*( 1) C 6 - C 7 3.76 1.07 0.057 21. BD ( 1) C 11 - H 12 /229. BD*( 1) C 6 - C 11 1.06 1.07 0.030 21. BD ( 1) C 11 - H 12 /236. BD*( 1) C 9 - C 10 3.02 1.07 0.051 21. BD ( 1) C 11 - H 12 /239. BD*( 1) C 10 - C 11 0.65 1.07 0.024 22. BD ( 1) C 17 - C 18 / 58. RY*( 1) C 1 0.96 1.65 0.036 22. BD ( 1) C 17 - C 18 /166. RY*( 1) C 19 0.76 1.93 0.034 22. BD ( 1) C 17 - C 18 /167. RY*( 2) C 19 1.36 1.39 0.039 22. BD ( 1) C 17 - C 18 /197. RY*( 2) C 22 0.54 1.50 0.025 22. BD ( 1) C 17 - C 18 /222. BD*( 1) C 1 - C 6 0.54 1.05 0.021 22. BD ( 1) C 17 - C 18 /223. BD*( 1) C 1 - C 17 1.98 1.05 0.041 22. BD ( 1) C 17 - C 18 /224. BD*( 1) C 1 -Cl 28 0.87 0.82 0.024 22. BD ( 1) C 17 - C 18 /244. BD*( 1) C 17 - C 22 3.28 1.22 0.057 22. BD ( 1) C 17 - C 18 /245. BD*( 1) C 18 - C 19 2.29 1.22 0.047 22. BD ( 1) C 17 - C 18 /246. BD*( 1) C 18 - H 27 1.11 1.14 0.032 22. BD ( 1) C 17 - C 18 /249. BD*( 1) C 19 - H 26 1.83 1.15 0.041 22. BD ( 1) C 17 - C 18 /255. BD*( 1) C 22 - H 23 1.92 1.17 0.042 23. BD ( 2) C 17 - C 18 /168. RY*( 3) C 19 0.54 2.11 0.033 23. BD ( 2) C 17 - C 18 /169. RY*( 4) C 19 0.71 1.02 0.026 23. BD ( 2) C 17 - C 18 /198. RY*( 3) C 22 1.28 1.39 0.041 23. BD ( 2) C 17 - C 18 /222. BD*( 1) C 1 - C 6 2.21 0.62 0.036 23. BD ( 2) C 17 - C 18 /224. BD*( 1) C 1 -Cl 28 4.48 0.39 0.040 23. BD ( 2) C 17 - C 18 /230. BD*( 2) C 6 - C 11 0.53 0.27 0.011 23. BD ( 2) C 17 - C 18 /248. BD*( 2) C 19 - C 20 19.41 0.27 0.065 23. BD ( 2) C 17 - C 18 /253. BD*( 2) C 21 - C 22 18.61 0.27 0.064 24. BD ( 1) C 17 - C 22 / 58. RY*( 1) C 1 0.62 1.65 0.029 24. BD ( 1) C 17 - C 22 /157. RY*( 2) C 18 0.68 1.57 0.029 24. BD ( 1) C 17 - C 22 /186. RY*( 1) C 21 0.76 1.93 0.034 24. BD ( 1) C 17 - C 22 /187. RY*( 2) C 21 1.32 1.39 0.038 24. BD ( 1) C 17 - C 22 /221. BD*( 1) C 1 - C 2 1.04 1.03 0.029 24. BD ( 1) C 17 - C 22 /223. BD*( 1) C 1 - C 17 1.74 1.05 0.038 24. BD ( 1) C 17 - C 22 /242. BD*( 1) C 17 - C 18 3.25 1.22 0.056 24. BD ( 1) C 17 - C 22 /246. BD*( 1) C 18 - H 27 1.91 1.14 0.042 24. BD ( 1) C 17 - C 22 /252. BD*( 1) C 21 - C 22 2.21 1.22 0.047 24. BD ( 1) C 17 - C 22 /254. BD*( 1) C 21 - H 24 1.83 1.15 0.041 24. BD ( 1) C 17 - C 22 /255. BD*( 1) C 22 - H 23 1.23 1.17 0.034 25. BD ( 1) C 18 - C 19 /146. RY*( 1) C 17 0.64 1.92 0.031 25. BD ( 1) C 18 - C 19 /147. RY*( 2) C 17 1.83 1.75 0.051 25. BD ( 1) C 18 - C 19 /176. RY*( 1) C 20 0.64 1.93 0.032 25. BD ( 1) C 18 - C 19 /177. RY*( 2) C 20 1.28 1.39 0.038 25. BD ( 1) C 18 - C 19 /223. BD*( 1) C 1 - C 17 3.51 1.05 0.055 25. BD ( 1) C 18 - C 19 /242. BD*( 1) C 17 - C 18 2.71 1.22 0.051 25. BD ( 1) C 18 - C 19 /246. BD*( 1) C 18 - H 27 1.10 1.14 0.032 25. BD ( 1) C 18 - C 19 /247. BD*( 1) C 19 - C 20 1.88 1.21 0.043 25. BD ( 1) C 18 - C 19 /249. BD*( 1) C 19 - H 26 0.89 1.14 0.029 25. BD ( 1) C 18 - C 19 /251. BD*( 1) C 20 - H 25 2.02 1.14 0.043 26. BD ( 1) C 18 - H 27 /146. RY*( 1) C 17 1.54 1.77 0.047 26. BD ( 1) C 18 - H 27 /166. RY*( 1) C 19 1.18 1.78 0.041 26. BD ( 1) C 18 - H 27 /227. BD*( 1) C 2 - H 5 0.62 0.98 0.022 26. BD ( 1) C 18 - H 27 /242. BD*( 1) C 17 - C 18 1.06 1.07 0.030 26. BD ( 1) C 18 - H 27 /244. BD*( 1) C 17 - C 22 3.76 1.07 0.057 26. BD ( 1) C 18 - H 27 /245. BD*( 1) C 18 - C 19 0.65 1.07 0.024 26. BD ( 1) C 18 - H 27 /247. BD*( 1) C 19 - C 20 3.02 1.07 0.051 27. BD ( 1) C 19 - C 20 /156. RY*( 1) C 18 0.82 1.92 0.036 27. BD ( 1) C 19 - C 20 /157. RY*( 2) C 18 1.06 1.57 0.037 27. BD ( 1) C 19 - C 20 /186. RY*( 1) C 21 0.65 1.92 0.032 27. BD ( 1) C 19 - C 20 /187. RY*( 2) C 21 1.36 1.39 0.039 27. BD ( 1) C 19 - C 20 /245. BD*( 1) C 18 - C 19 1.94 1.22 0.043 27. BD ( 1) C 19 - C 20 /246. BD*( 1) C 18 - H 27 2.15 1.14 0.044 27. BD ( 1) C 19 - C 20 /249. BD*( 1) C 19 - H 26 0.90 1.14 0.029 27. BD ( 1) C 19 - C 20 /250. BD*( 1) C 20 - C 21 1.85 1.21 0.042 27. BD ( 1) C 19 - C 20 /251. BD*( 1) C 20 - H 25 0.90 1.14 0.029 27. BD ( 1) C 19 - C 20 /254. BD*( 1) C 21 - H 24 2.05 1.14 0.043 28. BD ( 2) C 19 - C 20 /159. RY*( 4) C 18 1.42 1.10 0.039 28. BD ( 2) C 19 - C 20 /189. RY*( 4) C 21 1.34 1.00 0.036 28. BD ( 2) C 19 - C 20 /243. BD*( 2) C 17 - C 18 18.98 0.27 0.064 28. BD ( 2) C 19 - C 20 /253. BD*( 2) C 21 - C 22 19.29 0.27 0.064 29. BD ( 1) C 19 - H 26 /156. RY*( 1) C 18 1.01 1.77 0.038 29. BD ( 1) C 19 - H 26 /176. RY*( 1) C 20 1.06 1.78 0.039 29. BD ( 1) C 19 - H 26 /242. BD*( 1) C 17 - C 18 3.44 1.06 0.054 29. BD ( 1) C 19 - H 26 /245. BD*( 1) C 18 - C 19 0.61 1.07 0.023 29. BD ( 1) C 19 - H 26 /247. BD*( 1) C 19 - C 20 0.56 1.06 0.022 29. BD ( 1) C 19 - H 26 /250. BD*( 1) C 20 - C 21 3.22 1.06 0.052 30. BD ( 1) C 20 - C 21 /166. RY*( 1) C 19 0.64 1.92 0.032 30. BD ( 1) C 20 - C 21 /167. RY*( 2) C 19 1.35 1.38 0.039 30. BD ( 1) C 20 - C 21 /196. RY*( 1) C 22 0.72 1.97 0.034 30. BD ( 1) C 20 - C 21 /197. RY*( 2) C 22 1.37 1.50 0.041 30. BD ( 1) C 20 - C 21 /247. BD*( 1) C 19 - C 20 1.85 1.21 0.042 30. BD ( 1) C 20 - C 21 /249. BD*( 1) C 19 - H 26 2.05 1.14 0.043 30. BD ( 1) C 20 - C 21 /251. BD*( 1) C 20 - H 25 0.90 1.14 0.029 30. BD ( 1) C 20 - C 21 /252. BD*( 1) C 21 - C 22 1.94 1.22 0.043 30. BD ( 1) C 20 - C 21 /254. BD*( 1) C 21 - H 24 0.90 1.14 0.029 30. BD ( 1) C 20 - C 21 /255. BD*( 1) C 22 - H 23 2.18 1.16 0.045 31. BD ( 1) C 20 - H 25 /166. RY*( 1) C 19 1.08 1.77 0.039 31. BD ( 1) C 20 - H 25 /186. RY*( 1) C 21 1.07 1.77 0.039 31. BD ( 1) C 20 - H 25 /245. BD*( 1) C 18 - C 19 3.25 1.07 0.053 31. BD ( 1) C 20 - H 25 /247. BD*( 1) C 19 - C 20 0.56 1.06 0.022 31. BD ( 1) C 20 - H 25 /250. BD*( 1) C 20 - C 21 0.56 1.06 0.022 31. BD ( 1) C 20 - H 25 /252. BD*( 1) C 21 - C 22 3.24 1.07 0.053 32. BD ( 1) C 21 - C 22 /146. RY*( 1) C 17 1.50 1.92 0.048 32. BD ( 1) C 21 - C 22 /147. RY*( 2) C 17 0.82 1.75 0.034 32. BD ( 1) C 21 - C 22 /176. RY*( 1) C 20 0.64 1.93 0.031 32. BD ( 1) C 21 - C 22 /177. RY*( 2) C 20 1.32 1.38 0.038 32. BD ( 1) C 21 - C 22 /223. BD*( 1) C 1 - C 17 3.33 1.05 0.053 32. BD ( 1) C 21 - C 22 /244. BD*( 1) C 17 - C 22 2.63 1.22 0.051 32. BD ( 1) C 21 - C 22 /250. BD*( 1) C 20 - C 21 1.87 1.21 0.043 32. BD ( 1) C 21 - C 22 /251. BD*( 1) C 20 - H 25 2.02 1.14 0.043 32. BD ( 1) C 21 - C 22 /254. BD*( 1) C 21 - H 24 0.88 1.14 0.028 32. BD ( 1) C 21 - C 22 /255. BD*( 1) C 22 - H 23 1.24 1.16 0.034 33. BD ( 2) C 21 - C 22 /179. RY*( 4) C 20 1.20 0.96 0.033 33. BD ( 2) C 21 - C 22 /243. BD*( 2) C 17 - C 18 20.26 0.27 0.066 33. BD ( 2) C 21 - C 22 /248. BD*( 2) C 19 - C 20 19.40 0.27 0.064 34. BD ( 1) C 21 - H 24 /176. RY*( 1) C 20 1.06 1.78 0.039 34. BD ( 1) C 21 - H 24 /196. RY*( 1) C 22 1.03 1.82 0.039 34. BD ( 1) C 21 - H 24 /244. BD*( 1) C 17 - C 22 3.43 1.07 0.054 34. BD ( 1) C 21 - H 24 /247. BD*( 1) C 19 - C 20 3.23 1.06 0.052 34. BD ( 1) C 21 - H 24 /250. BD*( 1) C 20 - C 21 0.56 1.06 0.022 34. BD ( 1) C 21 - H 24 /252. BD*( 1) C 21 - C 22 0.61 1.07 0.023 35. BD ( 1) C 22 - H 23 /145. RY*( 1) H 16 0.79 1.25 0.028 35. BD ( 1) C 22 - H 23 /146. RY*( 1) C 17 1.56 1.77 0.047 35. BD ( 1) C 22 - H 23 /186. RY*( 1) C 21 1.26 1.78 0.043 35. BD ( 1) C 22 - H 23 /233. BD*( 1) C 7 - H 16 3.85 1.01 0.056 35. BD ( 1) C 22 - H 23 /242. BD*( 1) C 17 - C 18 3.79 1.07 0.057 35. BD ( 1) C 22 - H 23 /244. BD*( 1) C 17 - C 22 1.06 1.07 0.030 35. BD ( 1) C 22 - H 23 /250. BD*( 1) C 20 - C 21 2.98 1.07 0.050 35. BD ( 1) C 22 - H 23 /252. BD*( 1) C 21 - C 22 0.69 1.07 0.024 36. CR ( 1) C 1 / 70. RY*( 3) C 2 0.91 11.30 0.090 36. CR ( 1) C 1 / 81. RY*( 1) C 6 1.03 11.38 0.097 36. CR ( 1) C 1 /146. RY*( 1) C 17 1.03 11.38 0.097 36. CR ( 1) C 1 /224. BD*( 1) C 1 -Cl 28 1.65 10.27 0.118 36. CR ( 1) C 1 /228. BD*( 1) C 6 - C 7 0.52 10.67 0.067 36. CR ( 1) C 1 /229. BD*( 1) C 6 - C 11 0.51 10.67 0.066 36. CR ( 1) C 1 /242. BD*( 1) C 17 - C 18 0.51 10.67 0.066 36. CR ( 1) C 1 /244. BD*( 1) C 17 - C 22 0.52 10.67 0.067 37. CR ( 1) C 2 / 58. RY*( 1) C 1 1.61 11.02 0.119 38. CR ( 1) C 6 / 59. RY*( 2) C 1 1.29 10.90 0.106 38. CR ( 1) C 6 / 92. RY*( 2) C 7 1.53 10.89 0.115 38. CR ( 1) C 6 /132. RY*( 2) C 11 1.33 10.96 0.108 38. CR ( 1) C 6 /231. BD*( 1) C 7 - C 8 0.59 10.61 0.071 38. CR ( 1) C 6 /233. BD*( 1) C 7 - H 16 0.63 10.55 0.073 38. CR ( 1) C 6 /239. BD*( 1) C 10 - C 11 0.60 10.61 0.071 38. CR ( 1) C 6 /241. BD*( 1) C 11 - H 12 0.62 10.52 0.073 39. CR ( 1) C 7 / 82. RY*( 2) C 6 1.95 11.13 0.132 39. CR ( 1) C 7 /102. RY*( 2) C 8 1.57 10.77 0.116 39. CR ( 1) C 7 /145. RY*( 1) H 16 0.59 10.77 0.071 39. CR ( 1) C 7 /222. BD*( 1) C 1 - C 6 0.86 10.43 0.086 39. CR ( 1) C 7 /229. BD*( 1) C 6 - C 11 0.90 10.59 0.087 39. CR ( 1) C 7 /234. BD*( 1) C 8 - C 9 0.63 10.59 0.073 39. CR ( 1) C 7 /235. BD*( 1) C 8 - H 15 0.58 10.52 0.070 40. CR ( 1) C 8 / 92. RY*( 2) C 7 1.13 10.89 0.099 40. CR ( 1) C 8 / 95. RY*( 5) C 7 0.61 11.14 0.074 40. CR ( 1) C 8 /112. RY*( 2) C 9 1.52 10.77 0.114 40. CR ( 1) C 8 /228. BD*( 1) C 6 - C 7 0.73 10.60 0.079 40. CR ( 1) C 8 /233. BD*( 1) C 7 - H 16 0.66 10.55 0.075 40. CR ( 1) C 8 /236. BD*( 1) C 9 - C 10 0.64 10.60 0.074 40. CR ( 1) C 8 /238. BD*( 1) C 9 - H 14 0.60 10.53 0.071 41. CR ( 1) C 9 /102. RY*( 2) C 8 1.42 10.77 0.111 41. CR ( 1) C 9 /122. RY*( 2) C 10 1.43 10.77 0.111 41. CR ( 1) C 9 /231. BD*( 1) C 7 - C 8 0.64 10.61 0.074 41. CR ( 1) C 9 /235. BD*( 1) C 8 - H 15 0.60 10.53 0.071 41. CR ( 1) C 9 /239. BD*( 1) C 10 - C 11 0.65 10.61 0.074 41. CR ( 1) C 9 /240. BD*( 1) C 10 - H 13 0.60 10.53 0.071 42. CR ( 1) C 10 /112. RY*( 2) C 9 1.52 10.77 0.114 42. CR ( 1) C 10 /132. RY*( 2) C 11 1.25 10.96 0.105 42. CR ( 1) C 10 /135. RY*( 5) C 11 0.61 11.10 0.073 42. CR ( 1) C 10 /229. BD*( 1) C 6 - C 11 0.74 10.60 0.079 42. CR ( 1) C 10 /234. BD*( 1) C 8 - C 9 0.64 10.60 0.074 42. CR ( 1) C 10 /238. BD*( 1) C 9 - H 14 0.60 10.53 0.071 42. CR ( 1) C 10 /241. BD*( 1) C 11 - H 12 0.65 10.52 0.074 43. CR ( 1) C 11 / 81. RY*( 1) C 6 1.02 11.30 0.096 43. CR ( 1) C 11 / 82. RY*( 2) C 6 1.27 11.13 0.106 43. CR ( 1) C 11 /122. RY*( 2) C 10 1.59 10.77 0.117 43. CR ( 1) C 11 /141. RY*( 1) H 12 0.52 10.71 0.066 43. CR ( 1) C 11 /222. BD*( 1) C 1 - C 6 0.94 10.43 0.090 43. CR ( 1) C 11 /228. BD*( 1) C 6 - C 7 0.90 10.60 0.088 43. CR ( 1) C 11 /236. BD*( 1) C 9 - C 10 0.63 10.60 0.073 43. CR ( 1) C 11 /240. BD*( 1) C 10 - H 13 0.58 10.53 0.070 44. CR ( 1) C 17 / 59. RY*( 2) C 1 1.29 10.90 0.106 44. CR ( 1) C 17 /157. RY*( 2) C 18 1.33 10.96 0.108 44. CR ( 1) C 17 /197. RY*( 2) C 22 1.53 10.89 0.115 44. CR ( 1) C 17 /245. BD*( 1) C 18 - C 19 0.60 10.61 0.071 44. CR ( 1) C 17 /246. BD*( 1) C 18 - H 27 0.62 10.52 0.073 44. CR ( 1) C 17 /252. BD*( 1) C 21 - C 22 0.59 10.61 0.071 44. CR ( 1) C 17 /255. BD*( 1) C 22 - H 23 0.63 10.55 0.073 45. CR ( 1) C 18 /146. RY*( 1) C 17 1.02 11.30 0.096 45. CR ( 1) C 18 /147. RY*( 2) C 17 1.27 11.13 0.106 45. CR ( 1) C 18 /167. RY*( 2) C 19 1.59 10.77 0.117 45. CR ( 1) C 18 /210. RY*( 1) H 27 0.52 10.71 0.066 45. CR ( 1) C 18 /223. BD*( 1) C 1 - C 17 0.94 10.43 0.090 45. CR ( 1) C 18 /244. BD*( 1) C 17 - C 22 0.90 10.60 0.088 45. CR ( 1) C 18 /247. BD*( 1) C 19 - C 20 0.63 10.60 0.073 45. CR ( 1) C 18 /249. BD*( 1) C 19 - H 26 0.58 10.53 0.070 46. CR ( 1) C 19 /157. RY*( 2) C 18 1.25 10.96 0.105 46. CR ( 1) C 19 /160. RY*( 5) C 18 0.61 11.10 0.073 46. CR ( 1) C 19 /177. RY*( 2) C 20 1.52 10.77 0.114 46. CR ( 1) C 19 /242. BD*( 1) C 17 - C 18 0.74 10.60 0.079 46. CR ( 1) C 19 /246. BD*( 1) C 18 - H 27 0.65 10.52 0.074 46. CR ( 1) C 19 /250. BD*( 1) C 20 - C 21 0.64 10.60 0.074 46. CR ( 1) C 19 /251. BD*( 1) C 20 - H 25 0.60 10.53 0.071 47. CR ( 1) C 20 /167. RY*( 2) C 19 1.43 10.77 0.111 47. CR ( 1) C 20 /187. RY*( 2) C 21 1.42 10.77 0.111 47. CR ( 1) C 20 /245. BD*( 1) C 18 - C 19 0.65 10.61 0.074 47. CR ( 1) C 20 /249. BD*( 1) C 19 - H 26 0.60 10.53 0.071 47. CR ( 1) C 20 /252. BD*( 1) C 21 - C 22 0.64 10.61 0.074 47. CR ( 1) C 20 /254. BD*( 1) C 21 - H 24 0.60 10.53 0.071 48. CR ( 1) C 21 /177. RY*( 2) C 20 1.52 10.77 0.114 48. CR ( 1) C 21 /197. RY*( 2) C 22 1.13 10.89 0.099 48. CR ( 1) C 21 /200. RY*( 5) C 22 0.61 11.14 0.074 48. CR ( 1) C 21 /244. BD*( 1) C 17 - C 22 0.73 10.60 0.079 48. CR ( 1) C 21 /247. BD*( 1) C 19 - C 20 0.64 10.60 0.074 48. CR ( 1) C 21 /251. BD*( 1) C 20 - H 25 0.60 10.53 0.071 48. CR ( 1) C 21 /255. BD*( 1) C 22 - H 23 0.66 10.55 0.075 49. CR ( 1) C 22 /147. RY*( 2) C 17 1.95 11.13 0.132 49. CR ( 1) C 22 /187. RY*( 2) C 21 1.57 10.77 0.116 49. CR ( 1) C 22 /206. RY*( 1) H 23 0.59 10.77 0.071 49. CR ( 1) C 22 /223. BD*( 1) C 1 - C 17 0.86 10.43 0.086 49. CR ( 1) C 22 /242. BD*( 1) C 17 - C 18 0.90 10.59 0.087 49. CR ( 1) C 22 /250. BD*( 1) C 20 - C 21 0.63 10.59 0.073 49. CR ( 1) C 22 /254. BD*( 1) C 21 - H 24 0.58 10.52 0.070 51. CR ( 2)Cl 28 / 60. RY*( 3) C 1 2.06 11.44 0.137 55. LP ( 1)Cl 28 / 58. RY*( 1) C 1 1.01 1.90 0.039 55. LP ( 1)Cl 28 / 60. RY*( 3) C 1 3.80 1.80 0.074 56. LP ( 2)Cl 28 / 59. RY*( 2) C 1 1.37 1.14 0.036 56. LP ( 2)Cl 28 /222. BD*( 1) C 1 - C 6 3.49 0.68 0.044 56. LP ( 2)Cl 28 /223. BD*( 1) C 1 - C 17 3.49 0.68 0.044 56. LP ( 2)Cl 28 /230. BD*( 2) C 6 - C 11 0.82 0.33 0.016 56. LP ( 2)Cl 28 /243. BD*( 2) C 17 - C 18 0.82 0.33 0.016 57. LP ( 3)Cl 28 / 58. RY*( 1) C 1 0.99 1.28 0.032 57. LP ( 3)Cl 28 /221. BD*( 1) C 1 - C 2 4.33 0.66 0.048 57. LP ( 3)Cl 28 /222. BD*( 1) C 1 - C 6 1.26 0.68 0.026 57. LP ( 3)Cl 28 /223. BD*( 1) C 1 - C 17 1.26 0.68 0.026 57. LP ( 3)Cl 28 /226. BD*( 1) C 2 - H 4 1.18 0.74 0.027 230. BD*( 2) C 6 - C 11 / 83. RY*( 3) C 6 0.60 0.74 0.045 230. BD*( 2) C 6 - C 11 /133. RY*( 3) C 11 0.66 1.76 0.073 230. BD*( 2) C 6 - C 11 /134. RY*( 4) C 11 0.99 0.83 0.061 230. BD*( 2) C 6 - C 11 /223. BD*( 1) C 1 - C 17 0.93 0.35 0.036 230. BD*( 2) C 6 - C 11 /224. BD*( 1) C 1 -Cl 28 3.68 0.11 0.041 232. BD*( 2) C 7 - C 8 / 94. RY*( 4) C 7 0.99 1.47 0.086 232. BD*( 2) C 7 - C 8 /104. RY*( 4) C 8 1.39 0.73 0.072 237. BD*( 2) C 9 - C 10 /114. RY*( 4) C 9 1.71 0.70 0.076 237. BD*( 2) C 9 - C 10 /124. RY*( 4) C 10 2.11 0.76 0.088 243. BD*( 2) C 17 - C 18 /148. RY*( 3) C 17 0.60 0.74 0.045 243. BD*( 2) C 17 - C 18 /158. RY*( 3) C 18 0.66 1.76 0.073 243. BD*( 2) C 17 - C 18 /159. RY*( 4) C 18 0.99 0.83 0.061 243. BD*( 2) C 17 - C 18 /222. BD*( 1) C 1 - C 6 0.93 0.35 0.036 243. BD*( 2) C 17 - C 18 /224. BD*( 1) C 1 -Cl 28 3.68 0.11 0.041 248. BD*( 2) C 19 - C 20 /169. RY*( 4) C 19 2.11 0.76 0.088 248. BD*( 2) C 19 - C 20 /179. RY*( 4) C 20 1.71 0.70 0.076 253. BD*( 2) C 21 - C 22 /189. RY*( 4) C 21 1.39 0.73 0.072 253. BD*( 2) C 21 - C 22 /199. RY*( 4) C 22 0.99 1.47 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C14H13Cl) 1. BD ( 1) C 1 - C 2 1.98290 -0.61349 228(v),244(v),222(g),223(g) 82(v),147(v),212(v),225(g) 227(g) 2. BD ( 1) C 1 - C 6 1.96908 -0.62389 231(v),243(v),228(g),229(g) 239(v),223(g),91(v),225(v) 242(v),148(v),131(v),221(g) 211(v),69(v) 3. BD ( 1) C 1 - C 17 1.96908 -0.62389 252(v),230(v),244(g),242(g) 245(v),222(g),196(v),227(v) 229(v),83(v),156(v),221(g) 211(v),69(v) 4. BD ( 1) C 1 -Cl 28 1.97617 -0.70048 230(v),243(v),226(v),229(v) 242(v),83(v),148(v),68(v) 60(g) 5. BD ( 1) C 2 - H 3 1.98810 -0.50800 222(v) 6. BD ( 1) C 2 - H 4 1.98119 -0.51283 224(v) 7. BD ( 1) C 2 - H 5 1.98810 -0.50800 223(v) 8. BD ( 1) C 6 - C 7 1.97765 -0.67588 229(g),231(g),241(v),235(v) 222(g),102(v),233(g),221(v) 101(v),132(v),58(v) 9. BD ( 1) C 6 - C 11 1.97630 -0.67636 228(g),239(g),222(g),233(v) 240(v),122(v),241(g),58(v) 224(v),121(v),223(v),92(v) 10. BD ( 2) C 6 - C 11 1.66518 -0.24082 237(v),232(v),224(v),223(v) 93(v),124(v),123(v) 11. BD ( 1) C 7 - C 8 1.98114 -0.67040 222(v),228(g),238(v),234(g) 81(v),112(v),233(g),235(g) 82(v),111(v) 12. BD ( 2) C 7 - C 8 1.66826 -0.23866 230(v),237(v),114(v) 13. BD ( 1) C 7 - H 16 1.97543 -0.52365 255(r),229(v),234(v),81(v) 101(v),228(g),206(r),231(g) 14. BD ( 1) C 8 - C 9 1.98326 -0.67135 233(v),240(v),231(g),236(g) 92(v),122(v),235(g),238(g) 91(v),121(v) 15. BD ( 1) C 8 - H 15 1.98472 -0.51988 228(v),236(v),111(v),91(v) 231(g),234(g) 16. BD ( 1) C 9 - C 10 1.98338 -0.67116 241(v),235(v),239(g),234(g) 102(v),132(v),240(g),238(g) 131(v),101(v) 17. BD ( 2) C 9 - C 10 1.66737 -0.23857 232(v),230(v),134(v),104(v) 18. BD ( 1) C 9 - H 14 1.98470 -0.51945 239(v),231(v),121(v),101(v) 236(g),234(g) 19. BD ( 1) C 10 - C 11 1.98113 -0.67163 222(v),229(g),238(v),236(g) 82(v),112(v),241(g),240(g) 111(v),81(v) 20. BD ( 1) C 10 - H 13 1.98462 -0.52022 229(v),234(v),111(v),131(v) 239(g),236(g) 21. BD ( 1) C 11 - H 12 1.98191 -0.52349 228(v),236(v),81(v),121(v) 229(g),239(g),225(r) 22. BD ( 1) C 17 - C 18 1.97630 -0.67636 244(g),245(g),223(g),255(v) 249(v),167(v),246(g),58(v) 224(v),166(v),222(v),197(v) 23. BD ( 2) C 17 - C 18 1.66518 -0.24082 248(v),253(v),224(v),222(v) 198(v),169(v),168(v) 24. BD ( 1) C 17 - C 22 1.97765 -0.67588 242(g),252(g),246(v),254(v) 223(g),187(v),255(g),221(v) 186(v),157(v),58(v) 25. BD ( 1) C 18 - C 19 1.98113 -0.67163 223(v),242(g),251(v),247(g) 147(v),177(v),246(g),249(g) 176(v),146(v) 26. BD ( 1) C 18 - H 27 1.98191 -0.52349 244(v),247(v),146(v),166(v) 242(g),245(g),227(r) 27. BD ( 1) C 19 - C 20 1.98338 -0.67116 246(v),254(v),245(g),250(g) 187(v),157(v),249(g),251(g) 156(v),186(v) 28. BD ( 2) C 19 - C 20 1.66737 -0.23857 253(v),243(v),159(v),189(v) 29. BD ( 1) C 19 - H 26 1.98462 -0.52022 242(v),250(v),176(v),156(v) 245(g),247(g) 30. BD ( 1) C 20 - C 21 1.98326 -0.67135 255(v),249(v),252(g),247(g) 197(v),167(v),254(g),251(g) 196(v),166(v) 31. BD ( 1) C 20 - H 25 1.98470 -0.51945 245(v),252(v),166(v),186(v) 247(g),250(g) 32. BD ( 1) C 21 - C 22 1.98114 -0.67040 223(v),244(g),251(v),250(g) 146(v),177(v),255(g),254(g) 147(v),176(v) 33. BD ( 2) C 21 - C 22 1.66826 -0.23866 243(v),248(v),179(v) 34. BD ( 1) C 21 - H 24 1.98472 -0.51988 244(v),247(v),176(v),196(v) 252(g),250(g) 35. BD ( 1) C 22 - H 23 1.97543 -0.52365 233(r),242(v),250(v),146(v) 186(v),244(g),145(r),252(g) 36. CR ( 1) C 1 1.99878 -10.12723 224(g),81(v),146(v),70(v) 228(v),244(v),229(v),242(v) 37. CR ( 1) C 2 1.99937 -10.04967 58(v) 38. CR ( 1) C 6 1.99899 -10.05934 92(v),132(v),59(v),233(v) 241(v),239(v),231(v) 39. CR ( 1) C 7 1.99906 -10.05123 82(v),102(v),229(v),222(v) 234(v),145(v),235(v) 40. CR ( 1) C 8 1.99915 -10.05929 112(v),92(v),228(v),233(v) 236(v),95(v),238(v) 41. CR ( 1) C 9 1.99915 -10.05903 122(v),102(v),239(v),231(v) 235(v),240(v) 42. CR ( 1) C 10 1.99915 -10.05934 112(v),132(v),229(v),241(v) 234(v),135(v),238(v) 43. CR ( 1) C 11 1.99906 -10.05348 122(v),82(v),81(v),222(v) 228(v),236(v),240(v),141(v) 44. CR ( 1) C 17 1.99899 -10.05934 197(v),157(v),59(v),255(v) 246(v),245(v),252(v) 45. CR ( 1) C 18 1.99906 -10.05348 167(v),147(v),146(v),223(v) 244(v),247(v),249(v),210(v) 46. CR ( 1) C 19 1.99915 -10.05934 177(v),157(v),242(v),246(v) 250(v),160(v),251(v) 47. CR ( 1) C 20 1.99915 -10.05903 167(v),187(v),245(v),252(v) 249(v),254(v) 48. CR ( 1) C 21 1.99915 -10.05929 177(v),197(v),244(v),255(v) 247(v),200(v),251(v) 49. CR ( 1) C 22 1.99906 -10.05123 147(v),187(v),242(v),223(v) 250(v),206(v),254(v) 50. CR ( 1)Cl 28 2.00000 -100.07164 51. CR ( 2)Cl 28 1.99978 -10.56320 60(v) 52. CR ( 3)Cl 28 1.99992 -7.20069 53. CR ( 4)Cl 28 1.99996 -7.19830 54. CR ( 5)Cl 28 1.99999 -7.19561 55. LP ( 1)Cl 28 1.99209 -0.92268 60(v),58(v) 56. LP ( 2)Cl 28 1.96458 -0.30291 222(v),223(v),59(v),230(r) 243(r) 57. LP ( 3)Cl 28 1.96363 -0.30502 221(v),222(v),223(v),226(r) 58(v) 58. RY*( 1) C 1 0.00869 0.97330 59. RY*( 2) C 1 0.00536 0.84197 60. RY*( 3) C 1 0.00471 0.88127 61. RY*( 4) C 1 0.00121 1.86940 62. RY*( 5) C 1 0.00065 2.13770 63. RY*( 6) C 1 0.00048 2.28169 64. RY*( 7) C 1 0.00042 2.01457 65. RY*( 8) C 1 0.00028 1.94557 66. RY*( 9) C 1 0.00022 1.99912 67. RY*( 10) C 1 0.00002 4.24380 68. RY*( 1) C 2 0.00246 0.81056 69. RY*( 2) C 2 0.00236 1.04150 70. RY*( 3) C 2 0.00096 1.17093 71. RY*( 4) C 2 0.00021 1.26462 72. RY*( 5) C 2 0.00009 2.14647 73. RY*( 6) C 2 0.00006 2.09643 74. RY*( 7) C 2 0.00005 1.87057 75. RY*( 8) C 2 0.00004 1.96801 76. RY*( 9) C 2 0.00002 2.13539 77. RY*( 10) C 2 0.00000 3.74204 78. RY*( 1) H 3 0.00119 0.68768 79. RY*( 1) H 4 0.00111 0.74749 80. RY*( 1) H 5 0.00119 0.68768 81. RY*( 1) C 6 0.00535 1.25075 82. RY*( 2) C 6 0.00469 1.08049 83. RY*( 3) C 6 0.00298 0.77183 84. RY*( 4) C 6 0.00112 1.12108 85. RY*( 5) C 6 0.00068 1.93849 86. RY*( 6) C 6 0.00019 2.15460 87. RY*( 7) C 6 0.00017 2.16129 88. RY*( 8) C 6 0.00008 2.27971 89. RY*( 9) C 6 0.00006 2.96373 90. RY*( 10) C 6 0.00002 3.61018 91. RY*( 1) C 7 0.00478 1.29679 92. RY*( 2) C 7 0.00280 0.82718 93. RY*( 3) C 7 0.00070 1.15375 94. RY*( 4) C 7 0.00051 1.50053 95. RY*( 5) C 7 0.00034 1.07835 96. RY*( 6) C 7 0.00009 2.40680 97. RY*( 7) C 7 0.00004 3.22266 98. RY*( 8) C 7 0.00005 1.92927 99. RY*( 9) C 7 0.00002 2.97128 100. RY*( 10) C 7 0.00002 2.34064 101. RY*( 1) C 8 0.00486 1.25298 102. RY*( 2) C 8 0.00271 0.71477 103. RY*( 3) C 8 0.00061 1.89385 104. RY*( 4) C 8 0.00037 0.76345 105. RY*( 5) C 8 0.00024 1.14208 106. RY*( 6) C 8 0.00009 2.31970 107. RY*( 7) C 8 0.00004 3.29801 108. RY*( 8) C 8 0.00001 2.07892 109. RY*( 9) C 8 0.00000 1.74539 110. RY*( 10) C 8 0.00001 3.12043 111. RY*( 1) C 9 0.00456 1.25810 112. RY*( 2) C 9 0.00253 0.71417 113. RY*( 3) C 9 0.00058 1.92242 114. RY*( 4) C 9 0.00039 0.72513 115. RY*( 5) C 9 0.00019 1.07923 116. RY*( 6) C 9 0.00009 2.32871 117. RY*( 7) C 9 0.00004 3.42330 118. RY*( 8) C 9 0.00001 2.14219 119. RY*( 9) C 9 0.00001 2.46032 120. RY*( 10) C 9 0.00000 2.23593 121. RY*( 1) C 10 0.00483 1.25250 122. RY*( 2) C 10 0.00272 0.71317 123. RY*( 3) C 10 0.00061 1.86982 124. RY*( 4) C 10 0.00038 0.78412 125. RY*( 5) C 10 0.00026 1.15780 126. RY*( 6) C 10 0.00009 2.30721 127. RY*( 7) C 10 0.00004 3.35574 128. RY*( 8) C 10 0.00000 2.47553 129. RY*( 9) C 10 0.00000 2.31422 130. RY*( 10) C 10 0.00001 2.09219 131. RY*( 1) C 11 0.00441 1.25047 132. RY*( 2) C 11 0.00262 0.89904 133. RY*( 3) C 11 0.00064 1.79194 134. RY*( 4) C 11 0.00042 0.86302 135. RY*( 5) C 11 0.00030 1.03959 136. RY*( 6) C 11 0.00008 2.42716 137. RY*( 7) C 11 0.00004 3.29331 138. RY*( 8) C 11 0.00003 2.26515 139. RY*( 9) C 11 0.00001 1.75973 140. RY*( 10) C 11 0.00001 3.06632 141. RY*( 1) H 12 0.00098 0.65804 142. RY*( 1) H 13 0.00079 0.56270 143. RY*( 1) H 14 0.00076 0.56396 144. RY*( 1) H 15 0.00079 0.56146 145. RY*( 1) H 16 0.00108 0.72301 146. RY*( 1) C 17 0.00535 1.25075 147. RY*( 2) C 17 0.00469 1.08049 148. RY*( 3) C 17 0.00298 0.77183 149. RY*( 4) C 17 0.00112 1.12108 150. RY*( 5) C 17 0.00068 1.93849 151. RY*( 6) C 17 0.00019 2.15460 152. RY*( 7) C 17 0.00017 2.16129 153. RY*( 8) C 17 0.00008 2.27971 154. RY*( 9) C 17 0.00006 2.96373 155. RY*( 10) C 17 0.00002 3.61018 156. RY*( 1) C 18 0.00441 1.25047 157. RY*( 2) C 18 0.00262 0.89904 158. RY*( 3) C 18 0.00064 1.79194 159. RY*( 4) C 18 0.00042 0.86302 160. RY*( 5) C 18 0.00030 1.03959 161. RY*( 6) C 18 0.00008 2.42716 162. RY*( 7) C 18 0.00004 3.29331 163. RY*( 8) C 18 0.00003 2.26515 164. RY*( 9) C 18 0.00001 1.75973 165. RY*( 10) C 18 0.00001 3.06632 166. RY*( 1) C 19 0.00483 1.25250 167. RY*( 2) C 19 0.00272 0.71317 168. RY*( 3) C 19 0.00061 1.86982 169. RY*( 4) C 19 0.00038 0.78412 170. RY*( 5) C 19 0.00026 1.15780 171. RY*( 6) C 19 0.00009 2.30721 172. RY*( 7) C 19 0.00004 3.35574 173. RY*( 8) C 19 0.00000 2.47553 174. RY*( 9) C 19 0.00000 2.31422 175. RY*( 10) C 19 0.00001 2.09219 176. RY*( 1) C 20 0.00456 1.25810 177. RY*( 2) C 20 0.00253 0.71417 178. RY*( 3) C 20 0.00058 1.92242 179. RY*( 4) C 20 0.00039 0.72513 180. RY*( 5) C 20 0.00019 1.07923 181. RY*( 6) C 20 0.00009 2.32871 182. RY*( 7) C 20 0.00004 3.42330 183. RY*( 8) C 20 0.00001 2.14219 184. RY*( 9) C 20 0.00001 2.46032 185. RY*( 10) C 20 0.00000 2.23593 186. RY*( 1) C 21 0.00486 1.25298 187. RY*( 2) C 21 0.00271 0.71477 188. RY*( 3) C 21 0.00061 1.89385 189. RY*( 4) C 21 0.00037 0.76345 190. RY*( 5) C 21 0.00024 1.14208 191. RY*( 6) C 21 0.00009 2.31970 192. RY*( 7) C 21 0.00004 3.29801 193. RY*( 8) C 21 0.00001 2.07892 194. RY*( 9) C 21 0.00000 1.74539 195. RY*( 10) C 21 0.00001 3.12043 196. RY*( 1) C 22 0.00478 1.29679 197. RY*( 2) C 22 0.00280 0.82718 198. RY*( 3) C 22 0.00070 1.15375 199. RY*( 4) C 22 0.00051 1.50053 200. RY*( 5) C 22 0.00034 1.07835 201. RY*( 6) C 22 0.00009 2.40680 202. RY*( 7) C 22 0.00004 3.22266 203. RY*( 8) C 22 0.00005 1.92927 204. RY*( 9) C 22 0.00002 2.97128 205. RY*( 10) C 22 0.00002 2.34064 206. RY*( 1) H 23 0.00108 0.72301 207. RY*( 1) H 24 0.00079 0.56146 208. RY*( 1) H 25 0.00076 0.56396 209. RY*( 1) H 26 0.00079 0.56270 210. RY*( 1) H 27 0.00098 0.65804 211. RY*( 1)Cl 28 0.00265 0.70274 212. RY*( 2)Cl 28 0.00260 0.74729 213. RY*( 3)Cl 28 0.00119 0.57154 214. RY*( 4)Cl 28 0.00012 0.85462 215. RY*( 5)Cl 28 0.00010 0.90961 216. RY*( 6)Cl 28 0.00008 1.05163 217. RY*( 7)Cl 28 0.00003 0.91193 218. RY*( 8)Cl 28 0.00003 0.92075 219. RY*( 9)Cl 28 0.00002 0.74388 220. RY*( 10)Cl 28 0.00000 4.22512 221. BD*( 1) C 1 - C 2 0.02339 0.35148 222. BD*( 1) C 1 - C 6 0.04423 0.37862 223. BD*( 1) C 1 - C 17 0.04423 0.37862 224. BD*( 1) C 1 -Cl 28 0.05381 0.14547 225. BD*( 1) C 2 - H 3 0.00677 0.45885 226. BD*( 1) C 2 - H 4 0.00933 0.43571 227. BD*( 1) C 2 - H 5 0.00677 0.45885 228. BD*( 1) C 6 - C 7 0.02082 0.54564 229. BD*( 1) C 6 - C 11 0.02104 0.54361 230. BD*( 2) C 6 - C 11 0.34949 0.03069 243(r),232(v),237(v),224(v) 134(g),223(v),133(g),83(g) 231. BD*( 1) C 7 - C 8 0.01355 0.54646 232. BD*( 2) C 7 - C 8 0.31572 0.02954 253(r),237(v),230(v),104(g) 94(g) 233. BD*( 1) C 7 - H 16 0.01788 0.48971 234. BD*( 1) C 8 - C 9 0.01344 0.54263 235. BD*( 1) C 8 - H 15 0.01025 0.47200 236. BD*( 1) C 9 - C 10 0.01352 0.54275 237. BD*( 2) C 9 - C 10 0.32480 0.02854 248(r),232(v),230(v),124(g) 114(g) 238. BD*( 1) C 9 - H 14 0.01044 0.47330 239. BD*( 1) C 10 - C 11 0.01324 0.54863 240. BD*( 1) C 10 - H 13 0.01025 0.47187 241. BD*( 1) C 11 - H 12 0.01209 0.46500 242. BD*( 1) C 17 - C 18 0.02104 0.54361 243. BD*( 2) C 17 - C 18 0.34949 0.03069 230(r),253(v),248(v),224(v) 159(g),222(v),158(g),148(g) 244. BD*( 1) C 17 - C 22 0.02082 0.54564 245. BD*( 1) C 18 - C 19 0.01324 0.54863 246. BD*( 1) C 18 - H 27 0.01209 0.46500 247. BD*( 1) C 19 - C 20 0.01352 0.54275 248. BD*( 2) C 19 - C 20 0.32480 0.02854 237(r),253(v),243(v),169(g) 179(g) 249. BD*( 1) C 19 - H 26 0.01025 0.47187 250. BD*( 1) C 20 - C 21 0.01344 0.54263 251. BD*( 1) C 20 - H 25 0.01044 0.47330 252. BD*( 1) C 21 - C 22 0.01355 0.54646 253. BD*( 2) C 21 - C 22 0.31572 0.02954 232(r),248(v),243(v),189(g) 199(g) 254. BD*( 1) C 21 - H 24 0.01025 0.47200 255. BD*( 1) C 22 - H 23 0.01788 0.48971 ------------------------------- Total Lewis 111.35193 ( 97.6771%) Valence non-Lewis 2.48162 ( 2.1769%) Rydberg non-Lewis 0.16645 ( 0.1460%) ------------------------------- Total unit 1 114.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C14H13Cl1\AVANAARTSEN\11-Mar- 2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectiv ity\\(1-chloro-1-phenylethyl)benzene\\0,1\C\C,1,1.539999794\H,2,1.0876 45116,1,109.5407594\H,2,1.089997696,1,109.47122063,3,120.2218191,0\H,2 ,1.087645116,1,109.5407594,3,-119.5563617,0\C,1,1.538287804,2,109.4680 546,3,179.6787283,0\C,6,1.4245,1,120.0227568,2,179.6493905,0\C,7,1.424 5,6,120.,1,179.9553092,0\C,8,1.4245,7,120.,6,0.,0\C,9,1.4245,8,120.,7, 0.,0\C,10,1.4245,9,120.,8,0.00000085,0\H,11,1.09,10,120.,9,179.9999988 ,0\H,10,1.09,9,120.,8,179.9999988,0\H,9,1.09,10,120.,11,180.,0\H,8,1.0 9,9,120.,10,180.,0\H,7,1.09,8,120.,9,180.,0\C,1,1.538287804,2,109.4680 546,3,-60.12236661,0\C,17,1.4245,1,119.9772281,2,0.39529004,0\C,18,1.4 245,17,120.,1,179.9553297,0\C,19,1.4245,18,120.,17,0.,0\C,20,1.4245,19 ,120.,18,0.,0\C,17,1.4245,18,120.,19,0.00000085,0\H,22,1.09,17,120.,18 ,180.,0\H,21,1.09,22,120.,17,180.,0\H,20,1.09,19,120.,18,-180.,0\H,19, 1.09,18,120.,17,179.9999988,0\H,18,1.09,19,120.,20,-180.,0\Cl,1,1.7599 96279,2,109.47122063,3,59.77818086,0\\Version=ES64L-G16RevB.01\State=1 -A'\HF=-1001.4879103\RMSD=5.889e-09\Dipole=-0.371077,0.637016,0.176232 \Quadrupole=-0.27111,-5.0854788,5.3565887,4.2449355,0.0915354,-0.15713 58\PG=CS [SG(C2H1Cl1),X(C12H12)]\\@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 2 minutes 48.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 48.4 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 14:57:34 2019.