Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609253/Gau-6583.inp" -scrdir="/scratch/webmo-5066/609253/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6584. 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-methyl-ethyl)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 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 14 B16 15 A15 10 D14 0 H 13 B17 14 A16 15 D15 0 H 12 B18 11 A17 10 D16 0 H 11 B19 10 A18 15 D17 0 Cl 1 B20 2 A19 3 D18 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.76 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 109.47122 D1 120. D2 -120. D3 180. D4 -180. D5 -60. D6 60. D7 60. D8 0. D9 180. D10 0. D11 0. D12 0. D13 -180. D14 -180. D15 -180. D16 -180. D17 180. D18 -60. 9 tetrahedral angles replaced. 9 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 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 1 0 -1.451926 0.000000 -1.603333 8 1 0 -1.965757 -0.889981 -0.150000 9 1 0 -1.965757 0.889981 -0.150000 10 6 0 0.725963 -1.257405 -0.513333 11 6 0 1.267330 -2.195079 0.412349 12 6 0 1.938845 -3.358179 -0.062484 13 6 0 2.068994 -3.583603 -1.463000 14 6 0 1.527628 -2.645929 -2.388683 15 6 0 0.856112 -1.482829 -1.913849 16 1 0 0.441869 -0.765339 -2.622164 17 1 0 1.627215 -2.818419 -3.460331 18 1 0 2.582825 -4.473585 -1.826333 19 1 0 2.353089 -4.075669 0.645831 20 1 0 1.167742 -2.022589 1.483997 21 17 0 0.829672 1.437034 -0.586667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 H 2.163046 3.462461 4.294772 3.737486 3.737486 8 H 2.163046 2.740870 3.737486 3.080996 2.514809 9 H 2.163046 2.740870 3.737486 2.514809 3.080996 10 C 1.540000 2.514809 2.740870 3.462461 2.740870 11 C 2.567982 2.774184 2.664366 3.861757 2.664366 12 C 3.878194 4.195765 3.996506 5.284593 3.996506 13 C 4.389000 5.112823 5.025812 6.165724 5.025812 14 C 3.878194 4.976860 5.066785 5.923818 5.066785 15 C 2.567982 3.854969 4.098670 4.698708 4.098670 16 H 2.767081 4.254950 4.626989 4.912593 4.626989 17 H 4.750285 5.966123 6.088665 6.863323 6.088665 18 H 5.479000 6.165724 6.028425 7.229629 6.028425 19 H 4.750285 4.790370 4.466447 5.870113 4.466447 20 H 2.767081 2.336156 2.070346 3.389188 2.070346 21 Cl 1.760000 2.697431 2.881730 2.881730 3.663345 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 C 2.514809 2.740870 2.740870 3.462461 0.000000 11 C 3.615192 4.034316 3.531624 4.504074 1.424500 12 C 4.793533 5.014869 4.620127 5.770654 2.467306 13 C 5.112823 5.025812 5.025812 6.165724 2.849000 14 C 4.404045 4.061459 4.505418 5.451431 2.467306 15 C 3.080141 2.760841 3.380174 4.087094 1.424500 16 H 2.935876 2.282590 3.453084 3.827315 2.184034 17 H 5.109735 4.568702 5.252296 6.133512 3.454536 18 H 6.165724 6.028425 6.028425 7.229629 3.939000 19 H 5.694987 6.012317 5.425346 6.628986 3.454536 20 H 3.865599 4.526051 3.711006 4.579501 2.184034 21 Cl 2.697431 2.881730 3.663345 2.881730 2.697431 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 2.849000 2.467306 1.424500 0.000000 15 C 2.467306 2.849000 2.467306 1.424500 0.000000 16 H 3.454536 3.939000 3.454536 2.184034 1.090000 17 H 3.939000 3.454536 2.184034 1.090000 2.184034 18 H 3.454536 2.184034 1.090000 2.184034 3.454536 19 H 2.184034 1.090000 2.184034 3.454536 3.939000 20 H 1.090000 2.184034 3.454536 3.939000 3.454536 21 Cl 3.792338 4.949656 5.245063 4.517188 3.207447 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 H 4.355242 2.514500 0.000000 19 H 5.029000 4.355242 2.514500 0.000000 20 H 4.355242 5.029000 4.355242 2.514500 0.000000 21 Cl 3.023919 5.196432 6.288540 5.850619 4.046101 21 21 Cl 0.000000 Stoichiometry C9H11Cl Framework group C1[X(C9H11Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241638 0.217053 0.230428 2 6 0 -1.653735 1.682898 0.000049 3 1 0 -1.341099 1.995940 -0.996126 4 1 0 -2.736506 1.773773 0.086346 5 1 0 -1.175278 2.316495 0.746864 6 6 0 -1.683344 -0.225227 1.637867 7 1 0 -1.391665 -1.262740 1.800928 8 1 0 -1.204887 0.408370 2.384683 9 1 0 -2.766116 -0.134352 1.724165 10 6 0 0.288149 0.088661 0.108503 11 6 0 1.078801 1.238396 -0.178165 12 6 0 2.493855 1.119634 -0.290946 13 6 0 3.118256 -0.148864 -0.117059 14 6 0 2.327604 -1.298599 0.169610 15 6 0 0.912551 -1.179836 0.282391 16 1 0 0.307559 -2.059592 0.501744 17 1 0 2.805384 -2.269229 0.302665 18 1 0 4.201028 -0.239738 -0.203356 19 1 0 3.098846 1.999389 -0.510299 20 1 0 0.601021 2.209026 -0.311221 21 17 0 -2.014193 -0.806003 -0.975439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0729918 0.7783994 0.6940437 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 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 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 348 primitive gaussians, 176 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.7014499230 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 5.64D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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. 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.778155770 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0064 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52763 -10.25698 -10.20646 -10.19943 -10.19933 Alpha occ. eigenvalues -- -10.19821 -10.19767 -10.19764 -10.18634 -10.18623 Alpha occ. eigenvalues -- -9.44515 -7.20880 -7.19931 -7.19922 -0.88510 Alpha occ. eigenvalues -- -0.83428 -0.76658 -0.74067 -0.72693 -0.70080 Alpha occ. eigenvalues -- -0.61747 -0.60115 -0.55361 -0.51459 -0.47046 Alpha occ. eigenvalues -- -0.45739 -0.45078 -0.44721 -0.42346 -0.41868 Alpha occ. eigenvalues -- -0.39676 -0.37957 -0.37602 -0.36633 -0.35213 Alpha occ. eigenvalues -- -0.34181 -0.33984 -0.29182 -0.28822 -0.24806 Alpha occ. eigenvalues -- -0.24121 Alpha virt. eigenvalues -- -0.01436 -0.00845 0.05460 0.08764 0.10675 Alpha virt. eigenvalues -- 0.12748 0.13826 0.14167 0.14919 0.15234 Alpha virt. eigenvalues -- 0.16557 0.17772 0.19076 0.19626 0.19867 Alpha virt. eigenvalues -- 0.21793 0.23342 0.23846 0.29034 0.29784 Alpha virt. eigenvalues -- 0.32344 0.33130 0.38209 0.44203 0.45291 Alpha virt. eigenvalues -- 0.46545 0.47783 0.50438 0.51659 0.52825 Alpha virt. eigenvalues -- 0.53881 0.54454 0.55171 0.57651 0.58076 Alpha virt. eigenvalues -- 0.58770 0.59582 0.60459 0.61266 0.61642 Alpha virt. eigenvalues -- 0.63882 0.66222 0.68558 0.69426 0.72350 Alpha virt. eigenvalues -- 0.74909 0.76714 0.78070 0.81490 0.83650 Alpha virt. eigenvalues -- 0.83748 0.85929 0.87266 0.87958 0.89581 Alpha virt. eigenvalues -- 0.90314 0.90899 0.91384 0.91778 0.92103 Alpha virt. eigenvalues -- 0.94124 0.95521 0.96655 0.98929 0.99779 Alpha virt. eigenvalues -- 1.00586 1.06599 1.07368 1.09942 1.13790 Alpha virt. eigenvalues -- 1.15043 1.16989 1.21054 1.24070 1.27162 Alpha virt. eigenvalues -- 1.31948 1.39975 1.42356 1.43905 1.44893 Alpha virt. eigenvalues -- 1.46488 1.48733 1.50875 1.52696 1.62459 Alpha virt. eigenvalues -- 1.71515 1.76733 1.79037 1.80677 1.82168 Alpha virt. eigenvalues -- 1.84968 1.88493 1.89172 1.90511 1.95665 Alpha virt. eigenvalues -- 1.96718 1.99665 2.02022 2.05439 2.09401 Alpha virt. eigenvalues -- 2.09827 2.11509 2.12963 2.18250 2.22207 Alpha virt. eigenvalues -- 2.24932 2.27169 2.27609 2.28012 2.29100 Alpha virt. eigenvalues -- 2.35576 2.38781 2.47780 2.51304 2.56695 Alpha virt. eigenvalues -- 2.58165 2.60232 2.65815 2.68962 2.71358 Alpha virt. eigenvalues -- 2.74123 2.77514 2.87887 3.03854 3.32768 Alpha virt. eigenvalues -- 4.05605 4.10658 4.12925 4.16862 4.29194 Alpha virt. eigenvalues -- 4.30964 4.32145 4.37702 4.55068 4.69319 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.52763 -10.25698 -10.20646 -10.19943 -10.19933 1 1 C 1S -0.00002 0.99342 -0.00210 0.00000 0.00000 2 2S 0.00003 0.05059 0.00005 -0.00010 -0.00001 3 2PX -0.00003 -0.00028 -0.00014 -0.00002 -0.00001 4 2PY -0.00003 -0.00037 -0.00006 0.00003 -0.00003 5 2PZ -0.00004 -0.00045 0.00002 -0.00000 0.00000 6 3S 0.00032 -0.02779 0.00127 -0.00006 -0.00016 7 3PX 0.00001 -0.00217 0.00119 0.00018 -0.00001 8 3PY 0.00004 -0.00122 0.00111 -0.00043 0.00019 9 3PZ -0.00000 -0.00009 -0.00074 0.00008 -0.00002 10 4XX -0.00004 -0.00849 -0.00041 0.00001 0.00001 11 4YY -0.00005 -0.00835 -0.00001 -0.00005 -0.00001 12 4ZZ -0.00006 -0.00829 -0.00009 -0.00004 -0.00001 13 4XY -0.00001 -0.00003 0.00001 -0.00001 0.00002 14 4XZ -0.00002 0.00003 0.00002 -0.00000 -0.00001 15 4YZ -0.00003 0.00003 0.00002 0.00000 -0.00000 16 2 C 1S -0.00001 0.00131 0.00003 -0.00006 -0.00006 17 2S 0.00001 -0.00035 0.00005 -0.00008 -0.00006 18 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 19 2PY 0.00002 -0.00011 0.00003 -0.00000 0.00002 20 2PZ 0.00000 0.00005 -0.00002 0.00000 -0.00000 21 3S -0.00000 0.00674 -0.00102 0.00047 0.00012 22 3PX -0.00000 0.00127 -0.00011 0.00017 0.00026 23 3PY 0.00008 -0.00271 0.00039 -0.00018 -0.00002 24 3PZ 0.00000 0.00033 0.00012 0.00001 -0.00002 25 4XX -0.00002 -0.00018 0.00011 -0.00001 -0.00001 26 4YY -0.00003 -0.00035 0.00002 -0.00000 -0.00002 27 4ZZ -0.00002 -0.00009 0.00001 -0.00003 -0.00002 28 4XY -0.00000 0.00003 -0.00000 -0.00000 -0.00000 29 4XZ 0.00000 0.00002 0.00001 -0.00000 -0.00000 30 4YZ -0.00000 0.00004 -0.00001 -0.00000 0.00000 31 3 H 1S 0.00001 -0.00028 0.00005 -0.00002 -0.00002 32 2S -0.00006 -0.00024 0.00002 -0.00004 -0.00003 33 4 H 1S 0.00001 -0.00016 0.00003 -0.00001 0.00001 34 2S -0.00005 -0.00009 0.00010 0.00007 0.00013 35 5 H 1S -0.00000 -0.00029 0.00002 -0.00002 -0.00002 36 2S -0.00003 -0.00009 -0.00008 -0.00004 -0.00004 37 6 C 1S -0.00000 0.00135 -0.00028 -0.00002 0.00001 38 2S 0.00002 -0.00023 -0.00039 -0.00000 0.00001 39 2PX 0.00000 0.00007 -0.00018 -0.00003 0.00001 40 2PY 0.00000 0.00006 -0.00002 0.00001 0.00000 41 2PZ 0.00002 -0.00009 0.00003 0.00001 -0.00000 42 3S -0.00005 0.00578 0.00165 -0.00011 0.00002 43 3PX -0.00003 0.00076 0.00119 0.00005 -0.00006 44 3PY -0.00000 0.00074 -0.00008 0.00003 -0.00006 45 3PZ 0.00007 -0.00205 -0.00066 0.00005 -0.00004 46 4XX -0.00001 -0.00011 -0.00007 -0.00001 0.00000 47 4YY -0.00001 -0.00007 -0.00013 -0.00000 -0.00000 48 4ZZ -0.00003 -0.00035 -0.00003 -0.00001 0.00001 49 4XY 0.00000 0.00002 0.00002 -0.00000 -0.00000 50 4XZ 0.00000 0.00005 -0.00007 0.00001 0.00000 51 4YZ -0.00000 0.00007 0.00001 -0.00001 0.00000 52 7 H 1S 0.00001 -0.00017 -0.00010 0.00000 0.00000 53 2S -0.00002 -0.00031 -0.00046 0.00002 -0.00003 54 8 H 1S -0.00000 -0.00018 -0.00024 -0.00000 0.00000 55 2S -0.00001 -0.00025 0.00005 -0.00003 0.00005 56 9 H 1S 0.00001 -0.00017 0.00002 0.00001 -0.00000 57 2S -0.00005 -0.00032 0.00056 0.00005 -0.00003 58 10 C 1S -0.00000 0.00194 0.99227 -0.00504 -0.00170 59 2S 0.00002 -0.00022 0.04951 -0.00023 -0.00010 60 2PX 0.00003 0.00022 -0.00011 -0.00009 -0.00003 61 2PY 0.00001 -0.00010 -0.00002 0.00003 -0.00005 62 2PZ 0.00000 0.00001 0.00006 0.00000 0.00001 63 3S -0.00005 0.00639 -0.01893 -0.00266 -0.00054 64 3PX 0.00002 -0.00612 -0.00206 -0.00131 -0.00046 65 3PY -0.00026 0.00270 -0.00009 0.00040 -0.00029 66 3PZ 0.00006 0.00009 0.00013 0.00004 0.00010 67 4XX -0.00003 -0.00026 -0.00905 0.00004 0.00001 68 4YY -0.00001 -0.00010 -0.00887 0.00005 0.00001 69 4ZZ -0.00001 -0.00017 -0.00918 0.00004 0.00001 70 4XY -0.00002 0.00006 0.00005 -0.00000 -0.00001 71 4XZ -0.00001 -0.00002 -0.00003 0.00000 0.00000 72 4YZ 0.00001 -0.00000 -0.00006 -0.00000 -0.00000 73 11 C 1S -0.00000 -0.00003 0.02531 0.05309 0.12019 74 2S -0.00002 -0.00010 0.00073 0.00224 0.00555 75 2PX -0.00001 -0.00000 0.00019 -0.00017 -0.00030 76 2PY -0.00001 0.00004 0.00031 0.00007 0.00002 77 2PZ -0.00000 -0.00002 -0.00009 0.00000 0.00003 78 3S 0.00016 0.00019 0.00666 0.00389 0.00373 79 3PX -0.00007 0.00229 -0.00070 0.00193 0.00200 80 3PY -0.00009 -0.00039 -0.00334 -0.00170 -0.00111 81 3PZ 0.00003 -0.00011 0.00075 0.00013 0.00001 82 4XX 0.00001 -0.00006 -0.00058 -0.00066 -0.00149 83 4YY 0.00001 0.00006 -0.00063 -0.00059 -0.00129 84 4ZZ 0.00000 -0.00007 -0.00046 -0.00066 -0.00130 85 4XY 0.00001 -0.00009 -0.00016 -0.00001 -0.00002 86 4XZ -0.00000 0.00001 0.00004 0.00000 0.00003 87 4YZ -0.00000 -0.00002 0.00005 -0.00001 0.00000 88 12 C 1S 0.00000 -0.00001 0.00077 0.42732 0.86494 89 2S 0.00001 -0.00005 0.00009 0.02116 0.04289 90 2PX 0.00000 0.00007 0.00004 -0.00007 -0.00005 91 2PY -0.00000 0.00004 -0.00001 0.00007 -0.00012 92 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.00003 93 3S -0.00002 -0.00100 -0.00248 -0.00848 -0.01307 94 3PX -0.00001 0.00065 0.00061 0.00178 0.00133 95 3PY 0.00004 -0.00061 0.00168 0.00174 0.00186 96 3PZ -0.00001 0.00003 -0.00039 -0.00049 -0.00047 97 4XX -0.00000 -0.00002 0.00007 -0.00401 -0.00805 98 4YY -0.00000 0.00000 0.00001 -0.00400 -0.00807 99 4ZZ 0.00000 -0.00004 0.00001 -0.00408 -0.00822 100 4XY -0.00000 0.00000 0.00001 0.00001 -0.00002 101 4XZ 0.00000 0.00000 -0.00000 -0.00001 -0.00002 102 4YZ 0.00000 -0.00001 -0.00000 -0.00002 -0.00003 103 13 C 1S 0.00000 -0.00001 -0.00041 0.25158 0.08805 104 2S 0.00000 -0.00004 -0.00023 0.01177 0.00414 105 2PX 0.00000 0.00005 0.00003 0.00024 0.00005 106 2PY 0.00000 0.00001 -0.00001 0.00008 -0.00033 107 2PZ -0.00000 -0.00001 -0.00000 -0.00004 0.00006 108 3S -0.00001 -0.00012 0.00298 0.00517 0.00146 109 3PX 0.00000 -0.00008 -0.00172 -0.00357 -0.00097 110 3PY 0.00003 -0.00049 0.00023 -0.00036 0.00202 111 3PZ -0.00000 0.00010 0.00013 0.00041 -0.00028 112 4XX -0.00000 -0.00002 -0.00001 -0.00263 -0.00089 113 4YY 0.00000 0.00000 0.00001 -0.00285 -0.00100 114 4ZZ 0.00000 -0.00003 -0.00008 -0.00267 -0.00092 115 4XY -0.00000 0.00001 -0.00000 -0.00006 0.00012 116 4XZ -0.00000 -0.00000 -0.00001 0.00001 -0.00003 117 4YZ -0.00000 -0.00001 -0.00002 0.00005 0.00000 118 14 C 1S -0.00000 -0.00004 0.00079 0.85155 -0.45947 119 2S -0.00000 -0.00014 0.00011 0.04219 -0.02280 120 2PX 0.00000 0.00006 0.00005 -0.00008 -0.00002 121 2PY -0.00000 -0.00004 -0.00000 0.00004 -0.00015 122 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00003 123 3S -0.00003 0.00032 -0.00270 -0.01444 0.00583 124 3PX 0.00004 -0.00077 0.00064 0.00174 0.00004 125 3PY 0.00005 0.00005 -0.00168 -0.00292 0.00061 126 3PZ -0.00003 0.00007 0.00025 0.00037 -0.00012 127 4XX -0.00000 0.00001 0.00003 -0.00794 0.00424 128 4YY -0.00000 -0.00003 0.00002 -0.00795 0.00428 129 4ZZ -0.00000 -0.00008 0.00002 -0.00811 0.00435 130 4XY -0.00000 -0.00002 -0.00002 -0.00000 -0.00002 131 4XZ 0.00000 -0.00001 0.00000 -0.00002 0.00002 132 4YZ -0.00000 -0.00001 0.00000 -0.00004 0.00002 133 15 C 1S 0.00000 -0.00001 0.02538 0.10760 -0.06464 134 2S 0.00003 -0.00012 0.00074 0.00478 -0.00309 135 2PX -0.00000 0.00006 0.00008 -0.00031 0.00014 136 2PY 0.00000 0.00002 -0.00031 -0.00002 -0.00004 137 2PZ -0.00001 -0.00000 0.00006 0.00003 -0.00001 138 3S -0.00018 0.00131 0.00656 0.00551 -0.00088 139 3PX 0.00014 -0.00036 0.00021 0.00276 -0.00045 140 3PY -0.00013 0.00146 0.00318 0.00173 0.00005 141 3PZ 0.00004 -0.00023 -0.00059 -0.00058 0.00004 142 4XX -0.00000 -0.00002 -0.00046 -0.00135 0.00081 143 4YY 0.00000 0.00014 -0.00065 -0.00119 0.00069 144 4ZZ 0.00001 -0.00006 -0.00042 -0.00124 0.00065 145 4XY 0.00000 0.00003 0.00014 0.00004 -0.00003 146 4XZ -0.00001 -0.00001 -0.00002 0.00000 -0.00001 147 4YZ 0.00000 -0.00004 0.00004 -0.00001 -0.00001 148 16 H 1S 0.00002 -0.00002 -0.00000 -0.00001 0.00006 149 2S -0.00004 0.00042 0.00046 0.00081 -0.00003 150 17 H 1S 0.00000 0.00000 -0.00007 -0.00042 0.00017 151 2S 0.00002 0.00021 -0.00036 0.00094 -0.00073 152 18 H 1S 0.00000 0.00001 0.00004 -0.00008 -0.00003 153 2S 0.00000 0.00007 0.00044 0.00121 0.00040 154 19 H 1S -0.00000 0.00005 -0.00008 -0.00024 -0.00038 155 2S -0.00001 0.00019 -0.00037 0.00034 0.00116 156 20 H 1S -0.00000 0.00010 -0.00006 0.00003 -0.00005 157 2S 0.00003 0.00026 0.00055 0.00063 0.00042 158 21 Cl 1S 0.99600 -0.00001 -0.00000 -0.00000 0.00000 159 2S 0.01517 0.00004 -0.00008 -0.00001 0.00000 160 2PX 0.00002 -0.00002 0.00002 0.00000 -0.00000 161 2PY 0.00003 -0.00003 0.00002 -0.00000 -0.00000 162 2PZ 0.00004 -0.00002 -0.00001 0.00000 -0.00000 163 3S -0.02104 0.00022 -0.00018 -0.00001 0.00001 164 3PX -0.00003 0.00026 -0.00016 -0.00003 0.00001 165 3PY -0.00003 0.00031 -0.00012 0.00000 0.00000 166 3PZ -0.00004 0.00031 0.00002 -0.00003 0.00002 167 4S 0.00159 0.00290 0.00097 -0.00001 0.00000 168 4PX 0.00002 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-0.00000 0.00000 0.00000 1.00364 165 3PY -0.10251 -0.00000 0.00000 0.00000 0.95422 166 3PZ -0.00000 -0.09675 0.00000 -0.00000 0.00000 167 4S 0.00000 0.00000 0.43587 0.00000 0.00000 168 4PX -0.00000 0.00000 0.00000 0.31978 0.00000 169 4PY -0.01409 -0.00000 0.00000 0.00000 0.28973 170 4PZ -0.00000 -0.01274 0.00000 -0.00000 0.00000 171 5XX 0.00000 0.00000 -0.01225 0.00000 0.00000 172 5YY 0.00000 0.00000 -0.00951 0.00000 0.00000 173 5ZZ 0.00000 0.00000 -0.00792 0.00000 0.00000 174 5XY 0.00000 0.00000 -0.00000 0.00000 0.00000 175 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 5YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 166 167 168 169 170 166 3PZ 0.90846 167 4S 0.00000 0.28303 168 4PX -0.00000 0.00000 0.27266 169 4PY 0.00000 0.00000 0.00000 0.24080 170 4PZ 0.26015 0.00000 -0.00000 0.00000 0.20837 171 5XX 0.00000 -0.00280 0.00000 0.00000 0.00000 172 5YY 0.00000 -0.00409 0.00000 0.00000 0.00000 173 5ZZ 0.00000 -0.00553 0.00000 0.00000 0.00000 174 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 175 5XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 176 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 5XX 0.00175 172 5YY 0.00009 0.00221 173 5ZZ 0.00002 0.00006 0.00286 174 5XY -0.00000 -0.00000 -0.00000 0.00156 175 5XZ 0.00000 -0.00000 0.00000 -0.00000 0.00204 176 5YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 176 176 5YZ 0.00303 Gross orbital populations: 1 1 1 C 1S 1.99272 2 2S 0.68799 3 2PX 0.68701 4 2PY 0.67172 5 2PZ 0.64727 6 3S 0.62819 7 3PX 0.29355 8 3PY 0.26135 9 3PZ 0.25552 10 4XX 0.00099 11 4YY -0.00043 12 4ZZ 0.00019 13 4XY 0.00917 14 4XZ 0.01066 15 4YZ 0.01219 16 2 C 1S 1.99200 17 2S 0.68063 18 2PX 0.72755 19 2PY 0.67994 20 2PZ 0.72535 21 3S 0.63367 22 3PX 0.35624 23 3PY 0.27413 24 3PZ 0.34690 25 4XX 0.00832 26 4YY -0.00347 27 4ZZ 0.00675 28 4XY 0.00484 29 4XZ 0.00422 30 4YZ 0.00792 31 3 H 1S 0.52821 32 2S 0.30155 33 4 H 1S 0.52708 34 2S 0.31260 35 5 H 1S 0.52939 36 2S 0.31135 37 6 C 1S 1.99195 38 2S 0.68148 39 2PX 0.72412 40 2PY 0.72446 41 2PZ 0.67888 42 3S 0.62793 43 3PX 0.34608 44 3PY 0.35017 45 3PZ 0.26701 46 4XX 0.00771 47 4YY 0.00688 48 4ZZ -0.00249 49 4XY 0.00355 50 4XZ 0.00512 51 4YZ 0.00715 52 7 H 1S 0.52817 53 2S 0.30993 54 8 H 1S 0.52703 55 2S 0.31398 56 9 H 1S 0.52727 57 2S 0.31371 58 10 C 1S 1.99203 59 2S 0.71303 60 2PX 0.71360 61 2PY 0.74920 62 2PZ 0.57972 63 3S 0.47551 64 3PX 0.11578 65 3PY 0.11034 66 3PZ 0.37963 67 4XX 0.00226 68 4YY 0.00147 69 4ZZ -0.02245 70 4XY 0.01221 71 4XZ 0.00467 72 4YZ 0.00594 73 11 C 1S 1.99189 74 2S 0.70828 75 2PX 0.74669 76 2PY 0.73834 77 2PZ 0.56899 78 3S 0.54293 79 3PX 0.19478 80 3PY 0.23628 81 3PZ 0.43568 82 4XX 0.00222 83 4YY 0.00936 84 4ZZ -0.02320 85 4XY 0.01249 86 4XZ 0.00519 87 4YZ 0.00283 88 12 C 1S 1.99189 89 2S 0.71012 90 2PX 0.74295 91 2PY 0.73861 92 2PZ 0.56372 93 3S 0.53715 94 3PX 0.20679 95 3PY 0.21822 96 3PZ 0.42478 97 4XX 0.00313 98 4YY 0.00693 99 4ZZ -0.02317 100 4XY 0.01310 101 4XZ 0.00482 102 4YZ 0.00355 103 13 C 1S 1.99188 104 2S 0.71038 105 2PX 0.74226 106 2PY 0.73835 107 2PZ 0.56564 108 3S 0.53015 109 3PX 0.22865 110 3PY 0.18849 111 3PZ 0.42370 112 4XX 0.01400 113 4YY -0.00008 114 4ZZ -0.02321 115 4XY 0.00976 116 4XZ 0.00214 117 4YZ 0.00557 118 14 C 1S 1.99188 119 2S 0.71053 120 2PX 0.74290 121 2PY 0.73884 122 2PZ 0.56310 123 3S 0.53601 124 3PX 0.19534 125 3PY 0.22717 126 3PZ 0.42399 127 4XX 0.00195 128 4YY 0.00944 129 4ZZ -0.02323 130 4XY 0.01228 131 4XZ 0.00517 132 4YZ 0.00281 133 15 C 1S 1.99189 134 2S 0.70910 135 2PX 0.74540 136 2PY 0.73788 137 2PZ 0.56904 138 3S 0.53828 139 3PX 0.20609 140 3PY 0.23509 141 3PZ 0.42241 142 4XX 0.00321 143 4YY 0.00696 144 4ZZ -0.02313 145 4XY 0.01317 146 4XZ 0.00480 147 4YZ 0.00364 148 16 H 1S 0.53030 149 2S 0.32607 150 17 H 1S 0.53112 151 2S 0.33335 152 18 H 1S 0.53132 153 2S 0.33550 154 19 H 1S 0.53128 155 2S 0.33478 156 20 H 1S 0.53250 157 2S 0.33148 158 21 Cl 1S 1.99865 159 2S 1.98802 160 2PX 1.99154 161 2PY 1.99094 162 2PZ 1.99043 163 3S 1.45769 164 3PX 1.25253 165 3PY 1.20489 166 3PZ 1.16075 167 4S 0.53621 168 4PX 0.55337 169 4PY 0.49859 170 4PZ 0.44293 171 5XX -0.01639 172 5YY -0.01169 173 5ZZ -0.00748 174 5XY 0.00473 175 5XZ 0.00611 176 5YZ 0.00915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.171703 0.350399 -0.029012 -0.030623 -0.021123 0.351215 2 C 0.350399 5.183743 0.370461 0.366403 0.359329 -0.059500 3 H -0.029012 0.370461 0.546202 -0.025414 -0.032804 0.005942 4 H -0.030623 0.366403 -0.025414 0.551253 -0.026875 -0.004605 5 H -0.021123 0.359329 -0.032804 -0.026875 0.564848 -0.004738 6 C 0.351215 -0.059500 0.005942 -0.004605 -0.004738 5.171013 7 H -0.031853 0.005578 -0.000204 -0.000063 0.000002 0.371546 8 H -0.025782 -0.004102 -0.000036 -0.000021 0.002795 0.362241 9 H -0.032723 -0.005317 -0.000087 0.004038 0.000050 0.364708 10 C 0.324222 -0.052342 -0.006137 0.004738 -0.006632 -0.054231 11 C -0.052405 -0.009679 0.000010 0.000780 0.000198 0.000620 12 C 0.006646 0.000223 0.000134 -0.000014 0.000300 -0.000187 13 C 0.000247 -0.000003 -0.000009 0.000000 -0.000010 0.000005 14 C 0.005119 -0.000149 -0.000004 0.000002 -0.000004 0.000194 15 C -0.061965 0.005661 -0.000104 -0.000097 -0.000268 -0.005952 16 H -0.008025 0.000195 0.000004 -0.000003 -0.000010 -0.000017 17 H -0.000157 0.000002 0.000000 -0.000000 0.000000 0.000002 18 H 0.000008 -0.000000 0.000000 -0.000000 0.000000 0.000000 19 H -0.000161 0.000012 0.000004 -0.000000 -0.000000 0.000002 20 H -0.017075 0.008887 0.001362 0.000147 -0.000077 0.000345 21 Cl 0.259452 -0.074802 -0.000547 0.000026 0.005756 -0.078594 7 8 9 10 11 12 1 C -0.031853 -0.025782 -0.032723 0.324222 -0.052405 0.006646 2 C 0.005578 -0.004102 -0.005317 -0.052342 -0.009679 0.000223 3 H -0.000204 -0.000036 -0.000087 -0.006137 0.000010 0.000134 4 H -0.000063 -0.000021 0.004038 0.004738 0.000780 -0.000014 5 H 0.000002 0.002795 0.000050 -0.006632 0.000198 0.000300 6 C 0.371546 0.362241 0.364708 -0.054231 0.000620 -0.000187 7 H 0.545886 -0.026367 -0.025987 -0.008491 -0.000094 0.000004 8 H -0.026367 0.556080 -0.027514 -0.002050 0.000689 0.000008 9 H -0.025987 -0.027514 0.557720 0.005590 -0.000055 0.000002 10 C -0.008491 -0.002050 0.005590 4.775461 0.553855 -0.024128 11 C -0.000094 0.000689 -0.000055 0.553855 4.959841 0.507136 12 C 0.000004 0.000008 0.000002 -0.024128 0.507136 4.901900 13 C -0.000002 -0.000006 -0.000000 -0.031504 -0.034449 0.540528 14 C 0.000003 -0.000037 0.000001 -0.017234 -0.037600 -0.026424 15 C 0.004927 -0.000410 0.000156 0.524443 -0.045962 -0.038773 16 H 0.003775 -0.000011 -0.000114 -0.044158 0.004572 0.000286 17 H 0.000004 0.000000 -0.000000 0.003153 0.000697 0.004026 18 H -0.000000 -0.000000 -0.000000 0.000591 0.004126 -0.041154 19 H 0.000000 0.000000 -0.000000 0.003572 -0.037628 0.355582 20 H -0.000007 -0.000089 -0.000010 -0.040046 0.355152 -0.043334 21 Cl -0.000554 0.005620 0.000520 -0.075753 0.002946 -0.000170 13 14 15 16 17 18 1 C 0.000247 0.005119 -0.061965 -0.008025 -0.000157 0.000008 2 C -0.000003 -0.000149 0.005661 0.000195 0.000002 -0.000000 3 H -0.000009 -0.000004 -0.000104 0.000004 0.000000 0.000000 4 H 0.000000 0.000002 -0.000097 -0.000003 -0.000000 -0.000000 5 H -0.000010 -0.000004 -0.000268 -0.000010 0.000000 0.000000 6 C 0.000005 0.000194 -0.005952 -0.000017 0.000002 0.000000 7 H -0.000002 0.000003 0.004927 0.003775 0.000004 -0.000000 8 H -0.000006 -0.000037 -0.000410 -0.000011 0.000000 -0.000000 9 H -0.000000 0.000001 0.000156 -0.000114 -0.000000 -0.000000 10 C -0.031504 -0.017234 0.524443 -0.044158 0.003153 0.000591 11 C -0.034449 -0.037600 -0.045962 0.004572 0.000697 0.004126 12 C 0.540528 -0.026424 -0.038773 0.000286 0.004026 -0.041154 13 C 4.867474 0.535947 -0.035281 0.004039 -0.040998 0.358837 14 C 0.535947 4.883337 0.516059 -0.040314 0.356642 -0.041491 15 C -0.035281 0.516059 4.976677 0.358483 -0.037973 0.004138 16 H 0.004039 -0.040314 0.358483 0.578411 -0.004246 -0.000147 17 H -0.040998 0.356642 -0.037973 -0.004246 0.588083 -0.004631 18 H 0.358837 -0.041491 0.004138 -0.000147 -0.004631 0.591355 19 H -0.041226 0.003990 0.000688 0.000013 -0.000155 -0.004657 20 H 0.004077 0.000267 0.005193 -0.000141 0.000013 -0.000147 21 Cl 0.000010 -0.000112 -0.005804 0.003773 0.000007 -0.000000 19 20 21 1 C -0.000161 -0.017075 0.259452 2 C 0.000012 0.008887 -0.074802 3 H 0.000004 0.001362 -0.000547 4 H -0.000000 0.000147 0.000026 5 H -0.000000 -0.000077 0.005756 6 C 0.000002 0.000345 -0.078594 7 H 0.000000 -0.000007 -0.000554 8 H 0.000000 -0.000089 0.005620 9 H -0.000000 -0.000010 0.000520 10 C 0.003572 -0.040046 -0.075753 11 C -0.037628 0.355152 0.002946 12 C 0.355582 -0.043334 -0.000170 13 C -0.041226 0.004077 0.000010 14 C 0.003990 0.000267 -0.000112 15 C 0.000688 0.005193 -0.005804 16 H 0.000013 -0.000141 0.003773 17 H -0.000155 0.000013 0.000007 18 H -0.004657 -0.000147 -0.000000 19 H 0.590534 -0.004521 0.000005 20 H -0.004521 0.593825 0.000160 21 Cl 0.000005 0.000160 17.009033 Mulliken charges: 1 1 C -0.158108 2 C -0.444998 3 H 0.170239 4 H 0.160328 5 H 0.159263 6 C -0.420011 7 H 0.161900 8 H 0.158993 9 H 0.159022 10 C 0.167082 11 C -0.172750 12 C -0.142591 13 C -0.127675 14 C -0.138190 15 C -0.163833 16 H 0.143635 17 H 0.135532 18 H 0.133172 19 H 0.133945 20 H 0.136018 21 Cl -0.050973 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.158108 2 C 0.044832 6 C 0.059904 10 C 0.167082 11 C -0.036732 12 C -0.008646 13 C 0.005497 14 C -0.002658 15 C -0.020198 21 Cl -0.050973 Electronic spatial extent (au): = 1769.1481 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9111 Y= 1.0529 Z= 1.3507 Tot= 1.9399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5825 YY= -62.4609 ZZ= -69.7091 XY= -2.2172 XZ= -3.0566 YZ= -1.7938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0016 YY= 3.1233 ZZ= -4.1249 XY= -2.2172 XZ= -3.0566 YZ= -1.7938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.9664 YYY= -3.2770 ZZZ= -2.4925 XYY= 3.1410 XXY= 1.7527 XXZ= 0.4881 XZZ= -9.4604 YZZ= -0.2321 YYZ= -0.6741 XYZ= -2.0582 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1471.1996 YYYY= -507.9543 ZZZZ= -301.2102 XXXY= -5.9763 XXXZ= -13.2545 YYYX= 5.4083 YYYZ= -4.3323 ZZZX= 9.6209 ZZZY= 7.3717 XXYY= -330.7253 XXZZ= -325.6065 YYZZ= -137.8148 XXYZ= -4.2527 YYXZ= 2.6817 ZZXY= 4.6339 N-N= 5.887014499230D+02 E-N=-3.079386163647D+03 KE= 8.046320016508D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.527628 136.906869 2 O -10.256983 15.893235 3 O -10.206455 15.883394 4 O -10.199431 15.878842 5 O -10.199327 15.880848 6 O -10.198209 15.885640 7 O -10.197670 15.883538 8 O -10.197644 15.884525 9 O -10.186341 15.881702 10 O -10.186233 15.881653 11 O -9.445149 21.545716 12 O -7.208804 20.528869 13 O -7.199310 20.549922 14 O -7.199221 20.551380 15 O -0.885099 1.933148 16 O -0.834279 1.669412 17 O -0.766579 2.101924 18 O -0.740674 1.555174 19 O -0.726928 1.587141 20 O -0.700802 1.360242 21 O -0.617472 1.527703 22 O -0.601149 1.451396 23 O -0.553613 1.539796 24 O -0.514587 1.067001 25 O -0.470456 1.389548 26 O -0.457389 1.241968 27 O -0.450780 1.213693 28 O -0.447215 1.152648 29 O -0.423463 1.198279 30 O -0.418677 1.240003 31 O -0.396760 1.126113 32 O -0.379572 1.464264 33 O -0.376015 1.321667 34 O -0.366331 1.243827 35 O -0.352129 1.232247 36 O -0.341805 1.425605 37 O -0.339838 1.477613 38 O -0.291821 2.127722 39 O -0.288219 2.230946 40 O -0.248064 1.115377 41 O -0.241212 1.285411 42 V -0.014361 1.489097 43 V -0.008452 1.367330 44 V 0.054599 1.929790 45 V 0.087641 0.992061 46 V 0.106748 0.996690 47 V 0.127483 1.061438 48 V 0.138264 1.036336 49 V 0.141668 1.573460 50 V 0.149192 1.050095 51 V 0.152344 1.213347 52 V 0.165570 1.114496 53 V 0.177719 1.174261 54 V 0.190762 1.035275 55 V 0.196257 1.334644 56 V 0.198668 1.331531 57 V 0.217931 1.289213 58 V 0.233423 1.826136 59 V 0.238457 1.512607 60 V 0.290335 1.512391 61 V 0.297840 1.553108 62 V 0.323440 1.747166 63 V 0.331305 1.714566 64 V 0.382092 2.062205 65 V 0.442030 2.565077 66 V 0.452910 2.353828 67 V 0.465449 2.175250 68 V 0.477829 2.272600 69 V 0.504380 2.173809 70 V 0.516588 2.387366 71 V 0.528255 1.953898 72 V 0.538812 2.024910 73 V 0.544542 2.051948 74 V 0.551711 2.110646 75 V 0.576508 2.256360 76 V 0.580759 2.279859 77 V 0.587696 2.399913 78 V 0.595816 1.747430 79 V 0.604594 2.139114 80 V 0.612658 2.202129 81 V 0.616415 2.077671 82 V 0.638820 2.278946 83 V 0.662215 2.247725 84 V 0.685582 2.663301 85 V 0.694258 2.477617 86 V 0.723498 2.283696 87 V 0.749088 2.270264 88 V 0.767135 2.239393 89 V 0.780698 2.275106 90 V 0.814897 2.811831 91 V 0.836495 2.721720 92 V 0.837482 2.701940 93 V 0.859288 2.641755 94 V 0.872657 2.519588 95 V 0.879582 2.514039 96 V 0.895814 2.491400 97 V 0.903137 2.534803 98 V 0.908987 2.572594 99 V 0.913844 2.532408 100 V 0.917783 2.451863 101 V 0.921031 2.552937 102 V 0.941237 2.553703 103 V 0.955211 2.527417 104 V 0.966549 2.564537 105 V 0.989292 2.552004 106 V 0.997794 2.585471 107 V 1.005863 2.564069 108 V 1.065994 2.485050 109 V 1.073683 2.442065 110 V 1.099423 2.214875 111 V 1.137900 2.550966 112 V 1.150435 2.296910 113 V 1.169885 2.488286 114 V 1.210537 2.596223 115 V 1.240700 2.693180 116 V 1.271617 2.516697 117 V 1.319482 2.544527 118 V 1.399755 2.625387 119 V 1.423562 2.541808 120 V 1.439051 2.596673 121 V 1.448927 2.658880 122 V 1.464884 2.618483 123 V 1.487333 2.650665 124 V 1.508750 2.676557 125 V 1.526962 2.656400 126 V 1.624594 2.812285 127 V 1.715148 3.017721 128 V 1.767330 3.113608 129 V 1.790370 3.102762 130 V 1.806773 3.131693 131 V 1.821683 3.269323 132 V 1.849683 3.233220 133 V 1.884934 3.224374 134 V 1.891720 3.258560 135 V 1.905112 3.291333 136 V 1.956648 3.515850 137 V 1.967182 3.477179 138 V 1.996647 3.380760 139 V 2.020220 3.555872 140 V 2.054392 3.383710 141 V 2.094007 3.418065 142 V 2.098273 3.482703 143 V 2.115087 3.508274 144 V 2.129630 3.340140 145 V 2.182496 3.413234 146 V 2.222068 3.566467 147 V 2.249321 3.619501 148 V 2.271694 3.548166 149 V 2.276090 3.616595 150 V 2.280124 3.593471 151 V 2.291004 3.583959 152 V 2.355759 3.727028 153 V 2.387810 3.795425 154 V 2.477795 3.851016 155 V 2.513039 4.118726 156 V 2.566945 4.004047 157 V 2.581652 4.192483 158 V 2.602323 3.898523 159 V 2.658153 4.211613 160 V 2.689624 4.364374 161 V 2.713576 4.444424 162 V 2.741226 4.455486 163 V 2.775137 4.485927 164 V 2.878872 4.411536 165 V 3.038538 4.851078 166 V 3.327680 5.130652 167 V 4.056053 10.170515 168 V 4.106580 10.149061 169 V 4.129246 10.444089 170 V 4.168619 10.487430 171 V 4.291943 10.322787 172 V 4.309642 12.513597 173 V 4.321452 10.962505 174 V 4.377025 11.012602 175 V 4.550685 10.651343 176 V 4.693191 10.490244 Total kinetic energy from orbitals= 8.046320016508D+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-methyl-ethyl)benzene Storage needed: 94448 in NPA, 124892 in NBO ( 104855185 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99888 -10.12679 2 C 1 S Val( 2S) 0.95934 -0.27100 3 C 1 S Ryd( 3S) 0.00089 1.51568 4 C 1 S Ryd( 4S) 0.00003 4.32679 5 C 1 px Val( 2p) 1.04212 -0.12740 6 C 1 px Ryd( 3p) 0.00513 0.72179 7 C 1 py Val( 2p) 1.02704 -0.14154 8 C 1 py Ryd( 3p) 0.00733 0.87132 9 C 1 pz Val( 2p) 1.00531 -0.14792 10 C 1 pz Ryd( 3p) 0.00509 0.79421 11 C 1 dxy Ryd( 3d) 0.00100 2.08153 12 C 1 dxz Ryd( 3d) 0.00134 1.98178 13 C 1 dyz Ryd( 3d) 0.00163 2.02840 14 C 1 dx2y2 Ryd( 3d) 0.00117 2.26384 15 C 1 dz2 Ryd( 3d) 0.00114 2.22067 16 C 2 S Cor( 1S) 1.99934 -10.04871 17 C 2 S Val( 2S) 1.09579 -0.26389 18 C 2 S Ryd( 3S) 0.00073 1.36315 19 C 2 S Ryd( 4S) 0.00002 4.21016 20 C 2 px Val( 2p) 1.25080 -0.09562 21 C 2 px Ryd( 3p) 0.00317 0.83577 22 C 2 py Val( 2p) 1.07788 -0.08912 23 C 2 py Ryd( 3p) 0.00193 0.55711 24 C 2 pz Val( 2p) 1.24968 -0.09407 25 C 2 pz Ryd( 3p) 0.00255 0.68974 26 C 2 dxy Ryd( 3d) 0.00043 1.97229 27 C 2 dxz Ryd( 3d) 0.00049 1.96767 28 C 2 dyz Ryd( 3d) 0.00072 2.04564 29 C 2 dx2y2 Ryd( 3d) 0.00086 2.20682 30 C 2 dz2 Ryd( 3d) 0.00082 2.15034 31 H 3 S Val( 1S) 0.75445 0.08642 32 H 3 S Ryd( 2S) 0.00124 0.69775 33 H 4 S Val( 1S) 0.75168 0.09410 34 H 4 S Ryd( 2S) 0.00109 0.64822 35 H 5 S Val( 1S) 0.76173 0.07521 36 H 5 S Ryd( 2S) 0.00101 0.70286 37 C 6 S Cor( 1S) 1.99932 -10.04954 38 C 6 S Val( 2S) 1.09834 -0.26164 39 C 6 S Ryd( 3S) 0.00073 1.29563 40 C 6 S Ryd( 4S) 0.00002 4.21261 41 C 6 px Val( 2p) 1.23736 -0.09001 42 C 6 px Ryd( 3p) 0.00228 0.70571 43 C 6 py Val( 2p) 1.23831 -0.09004 44 C 6 py Ryd( 3p) 0.00264 0.69172 45 C 6 pz Val( 2p) 1.08488 -0.08686 46 C 6 pz Ryd( 3p) 0.00181 0.56175 47 C 6 dxy Ryd( 3d) 0.00040 1.95674 48 C 6 dxz Ryd( 3d) 0.00046 1.97708 49 C 6 dyz Ryd( 3d) 0.00066 2.06504 50 C 6 dx2y2 Ryd( 3d) 0.00108 2.19473 51 C 6 dz2 Ryd( 3d) 0.00071 2.16770 52 H 7 S Val( 1S) 0.75941 0.08926 53 H 7 S Ryd( 2S) 0.00093 0.69446 54 H 8 S Val( 1S) 0.75858 0.08408 55 H 8 S Ryd( 2S) 0.00089 0.65540 56 H 9 S Val( 1S) 0.75877 0.08907 57 H 9 S Ryd( 2S) 0.00125 0.65518 58 C 10 S Cor( 1S) 1.99899 -10.05621 59 C 10 S Val( 2S) 0.88537 -0.15497 60 C 10 S Ryd( 3S) 0.00155 1.05752 61 C 10 S Ryd( 4S) 0.00004 4.28654 62 C 10 px Val( 2p) 1.04887 -0.05837 63 C 10 px Ryd( 3p) 0.00528 1.16677 64 C 10 py Val( 2p) 1.09298 -0.05970 65 C 10 py Ryd( 3p) 0.00484 0.98495 66 C 10 pz Val( 2p) 1.01000 -0.10076 67 C 10 pz Ryd( 3p) 0.00318 0.74208 68 C 10 dxy Ryd( 3d) 0.00073 2.43474 69 C 10 dxz Ryd( 3d) 0.00046 1.96900 70 C 10 dyz Ryd( 3d) 0.00055 1.98319 71 C 10 dx2y2 Ryd( 3d) 0.00072 2.36448 72 C 10 dz2 Ryd( 3d) 0.00042 2.25061 73 C 11 S Cor( 1S) 1.99906 -10.05221 74 C 11 S Val( 2S) 0.96099 -0.17605 75 C 11 S Ryd( 3S) 0.00060 1.10946 76 C 11 S Ryd( 4S) 0.00004 4.13136 77 C 11 px Val( 2p) 1.08859 -0.04884 78 C 11 px Ryd( 3p) 0.00352 0.94050 79 C 11 py Val( 2p) 1.16504 -0.05581 80 C 11 py Ryd( 3p) 0.00454 1.01538 81 C 11 pz Val( 2p) 1.00862 -0.10460 82 C 11 pz Ryd( 3p) 0.00061 0.65090 83 C 11 dxy Ryd( 3d) 0.00081 2.34982 84 C 11 dxz Ryd( 3d) 0.00047 1.93103 85 C 11 dyz Ryd( 3d) 0.00033 1.90119 86 C 11 dx2y2 Ryd( 3d) 0.00069 2.39229 87 C 11 dz2 Ryd( 3d) 0.00044 2.23521 88 C 12 S Cor( 1S) 1.99915 -10.05874 89 C 12 S Val( 2S) 0.97536 -0.18629 90 C 12 S Ryd( 3S) 0.00056 1.20041 91 C 12 S Ryd( 4S) 0.00003 4.02555 92 C 12 px Val( 2p) 1.09217 -0.04205 93 C 12 px Ryd( 3p) 0.00445 0.81834 94 C 12 py Val( 2p) 1.14311 -0.05337 95 C 12 py Ryd( 3p) 0.00477 0.96450 96 C 12 pz Val( 2p) 1.00150 -0.10232 97 C 12 pz Ryd( 3p) 0.00077 0.64411 98 C 12 dxy Ryd( 3d) 0.00085 2.32302 99 C 12 dxz Ryd( 3d) 0.00045 1.91224 100 C 12 dyz Ryd( 3d) 0.00039 1.88601 101 C 12 dx2y2 Ryd( 3d) 0.00064 2.34585 102 C 12 dz2 Ryd( 3d) 0.00041 2.21382 103 C 13 S Cor( 1S) 1.99915 -10.05851 104 C 13 S Val( 2S) 0.97936 -0.18906 105 C 13 S Ryd( 3S) 0.00046 1.15675 106 C 13 S Ryd( 4S) 0.00003 4.05220 107 C 13 px Val( 2p) 1.18998 -0.05578 108 C 13 px Ryd( 3p) 0.00485 1.10377 109 C 13 py Val( 2p) 1.05314 -0.04200 110 C 13 py Ryd( 3p) 0.00395 0.69321 111 C 13 pz Val( 2p) 1.00219 -0.10166 112 C 13 pz Ryd( 3p) 0.00078 0.63040 113 C 13 dxy Ryd( 3d) 0.00060 2.34066 114 C 13 dxz Ryd( 3d) 0.00029 1.82178 115 C 13 dyz Ryd( 3d) 0.00048 1.98328 116 C 13 dx2y2 Ryd( 3d) 0.00091 2.31338 117 C 13 dz2 Ryd( 3d) 0.00045 2.20718 118 C 14 S Cor( 1S) 1.99915 -10.05921 119 C 14 S Val( 2S) 0.97709 -0.18756 120 C 14 S Ryd( 3S) 0.00052 1.17866 121 C 14 S Ryd( 4S) 0.00003 4.03797 122 C 14 px Val( 2p) 1.07715 -0.04147 123 C 14 px Ryd( 3p) 0.00437 0.77136 124 C 14 py Val( 2p) 1.16250 -0.05520 125 C 14 py Ryd( 3p) 0.00485 1.02355 126 C 14 pz Val( 2p) 0.99736 -0.10172 127 C 14 pz Ryd( 3p) 0.00073 0.63438 128 C 14 dxy Ryd( 3d) 0.00080 2.32485 129 C 14 dxz Ryd( 3d) 0.00048 1.93321 130 C 14 dyz Ryd( 3d) 0.00034 1.87211 131 C 14 dx2y2 Ryd( 3d) 0.00071 2.33317 132 C 14 dz2 Ryd( 3d) 0.00044 2.20990 133 C 15 S Cor( 1S) 1.99906 -10.05280 134 C 15 S Val( 2S) 0.96317 -0.17613 135 C 15 S Ryd( 3S) 0.00063 1.11436 136 C 15 S Ryd( 4S) 0.00004 4.12901 137 C 15 px Val( 2p) 1.10188 -0.04892 138 C 15 px Ryd( 3p) 0.00411 0.89500 139 C 15 py Val( 2p) 1.14270 -0.05038 140 C 15 py Ryd( 3p) 0.00453 0.95856 141 C 15 pz Val( 2p) 0.99990 -0.10296 142 C 15 pz Ryd( 3p) 0.00069 0.66447 143 C 15 dxy Ryd( 3d) 0.00085 2.33299 144 C 15 dxz Ryd( 3d) 0.00046 1.90892 145 C 15 dyz Ryd( 3d) 0.00040 1.91793 146 C 15 dx2y2 Ryd( 3d) 0.00061 2.39422 147 C 15 dz2 Ryd( 3d) 0.00041 2.23603 148 H 16 S Val( 1S) 0.75685 0.09247 149 H 16 S Ryd( 2S) 0.00111 0.61214 150 H 17 S Val( 1S) 0.75975 0.09301 151 H 17 S Ryd( 2S) 0.00079 0.56416 152 H 18 S Val( 1S) 0.76086 0.09278 153 H 18 S Ryd( 2S) 0.00076 0.56467 154 H 19 S Val( 1S) 0.76054 0.09182 155 H 19 S Ryd( 2S) 0.00079 0.56337 156 H 20 S Val( 1S) 0.75948 0.08653 157 H 20 S Ryd( 2S) 0.00095 0.65782 158 Cl 21 S Cor( 1S) 2.00000 -100.07419 159 Cl 21 S Cor( 2S) 1.99977 -10.55373 160 Cl 21 S Val( 3S) 1.82860 -0.99488 161 Cl 21 S Ryd( 4S) 0.00300 0.57641 162 Cl 21 S Ryd( 5S) 0.00001 4.28154 163 Cl 21 px Cor( 2p) 1.99997 -7.19505 164 Cl 21 px Val( 3p) 1.82521 -0.29364 165 Cl 21 px Ryd( 4p) 0.00216 0.52261 166 Cl 21 py Cor( 2p) 1.99996 -7.19609 167 Cl 21 py Val( 3p) 1.72856 -0.28737 168 Cl 21 py Ryd( 4p) 0.00258 0.51910 169 Cl 21 pz Cor( 2p) 1.99995 -7.19702 170 Cl 21 pz Val( 3p) 1.63884 -0.28099 171 Cl 21 pz Ryd( 4p) 0.00277 0.50054 172 Cl 21 dxy Ryd( 3d) 0.00138 1.01293 173 Cl 21 dxz Ryd( 3d) 0.00182 1.03281 174 Cl 21 dyz Ryd( 3d) 0.00273 1.06657 175 Cl 21 dx2y2 Ryd( 3d) 0.00108 0.96955 176 Cl 21 dz2 Ryd( 3d) 0.00149 1.04881 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.05745 1.99888 4.03381 0.02476 6.05745 C 2 -0.68521 1.99934 4.67415 0.01172 6.68521 H 3 0.24432 0.00000 0.75445 0.00124 0.75568 H 4 0.24723 0.00000 0.75168 0.00109 0.75277 H 5 0.23725 0.00000 0.76173 0.00101 0.76275 C 6 -0.66901 1.99932 4.65889 0.01079 6.66901 H 7 0.23965 0.00000 0.75941 0.00093 0.76035 H 8 0.24054 0.00000 0.75858 0.00089 0.75946 H 9 0.23997 0.00000 0.75877 0.00125 0.76003 C 10 -0.05398 1.99899 4.03723 0.01776 6.05398 C 11 -0.23436 1.99906 4.22324 0.01205 6.23436 C 12 -0.22461 1.99915 4.21214 0.01333 6.22461 C 13 -0.23663 1.99915 4.22466 0.01282 6.23663 C 14 -0.22653 1.99915 4.21411 0.01327 6.22653 C 15 -0.21944 1.99906 4.20765 0.01272 6.21944 H 16 0.24203 0.00000 0.75685 0.00111 0.75797 H 17 0.23946 0.00000 0.75975 0.00079 0.76054 H 18 0.23838 0.00000 0.76086 0.00076 0.76162 H 19 0.23866 0.00000 0.76054 0.00079 0.76134 H 20 0.23957 0.00000 0.75948 0.00095 0.76043 Cl 21 -0.03986 9.99965 7.02121 0.01901 17.03986 ======================================================================= * Total * 0.00000 27.99176 53.84920 0.15905 82.00000 Natural Population -------------------------------------------------------- Core 27.99176 ( 99.9706% of 28) Valence 53.84920 ( 99.7207% of 54) Natural Minimal Basis 81.84095 ( 99.8060% of 82) Natural Rydberg Basis 0.15905 ( 0.1940% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.07)3p( 0.02)3d( 0.01) C 2 [core]2S( 1.10)2p( 3.58)3p( 0.01) H 3 1S( 0.75) H 4 1S( 0.75) H 5 1S( 0.76) C 6 [core]2S( 1.10)2p( 3.56)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) C 10 [core]2S( 0.89)2p( 3.15)3p( 0.01) C 11 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 12 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 13 [core]2S( 0.98)2p( 3.25)3p( 0.01) C 14 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 15 [core]2S( 0.96)2p( 3.24)3p( 0.01) H 16 1S( 0.76) H 17 1S( 0.76) H 18 1S( 0.76) H 19 1S( 0.76) H 20 1S( 0.76) Cl 21 [core]3S( 1.83)3p( 5.19)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 78.56644 3.43356 14 21 0 6 3 3 0.45 2(2) 1.90 78.56644 3.43356 14 21 0 6 3 3 0.45 3(1) 1.80 78.56644 3.43356 14 21 0 6 3 3 0.45 4(2) 1.80 78.56644 3.43356 14 21 0 6 3 3 0.45 5(1) 1.70 78.56644 3.43356 14 21 0 6 3 3 0.45 6(2) 1.70 78.56644 3.43356 14 21 0 6 3 3 0.45 7(1) 1.60 80.55247 1.44753 14 24 0 3 0 3 0.43 8(2) 1.60 80.51497 1.48503 14 24 0 3 0 3 0.45 9(3) 1.60 79.88897 2.11103 14 23 0 4 1 3 0.44 10(4) 1.60 80.55247 1.44753 14 24 0 3 0 3 0.43 11(1) 1.50 80.55247 1.44753 14 24 0 3 0 3 0.43 12(2) 1.50 80.51497 1.48503 14 24 0 3 0 3 0.45 13(3) 1.50 79.88897 2.11103 14 23 0 4 1 3 0.44 14(4) 1.50 80.55247 1.44753 14 24 0 3 0 3 0.43 15(1) 1.60 80.55247 1.44753 14 24 0 3 0 3 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 10 -------------------------------------------------------- Core 27.99177 ( 99.971% of 28) Valence Lewis 52.56070 ( 97.335% of 54) ================== ============================ Total Lewis 80.55247 ( 98.235% of 82) ----------------------------------------------------- Valence non-Lewis 1.33523 ( 1.628% of 82) Rydberg non-Lewis 0.11230 ( 0.137% of 82) ================== ============================ Total non-Lewis 1.44753 ( 1.765% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98320) BD ( 1) C 1 - C 2 ( 52.01%) 0.7212* C 1 s( 27.41%)p 2.65( 72.55%)d 0.00( 0.04%) 0.0001 0.5235 -0.0052 0.0012 -0.2518 -0.0118 0.7978 -0.0033 -0.1595 -0.0080 -0.0096 0.0032 -0.0071 -0.0136 -0.0087 ( 47.99%) 0.6927* C 2 s( 26.91%)p 2.72( 73.05%)d 0.00( 0.04%) 0.0004 0.5186 -0.0076 0.0028 0.2271 -0.0124 -0.8150 -0.0105 0.1203 -0.0047 -0.0091 0.0012 -0.0046 -0.0146 -0.0101 2. (1.97810) BD ( 1) C 1 - C 6 ( 52.27%) 0.7230* C 1 s( 27.30%)p 2.66( 72.66%)d 0.00( 0.04%) 0.0001 0.5224 -0.0048 0.0014 -0.2665 -0.0124 -0.2748 -0.0037 0.7615 0.0046 0.0045 -0.0092 -0.0108 -0.0007 0.0135 ( 47.73%) 0.6908* C 6 s( 26.97%)p 2.71( 72.99%)d 0.00( 0.04%) 0.0005 0.5193 -0.0065 0.0030 0.2394 -0.0070 0.2392 -0.0054 -0.7844 -0.0066 0.0026 -0.0093 -0.0089 0.0001 0.0159 3. (1.97352) BD ( 1) C 1 - C 10 ( 50.80%) 0.7128* C 1 s( 27.33%)p 2.66( 72.61%)d 0.00( 0.05%) 0.0002 0.5228 -0.0040 0.0002 0.8406 0.0013 -0.0975 -0.0034 -0.0994 -0.0086 -0.0049 -0.0058 0.0018 0.0192 -0.0108 ( 49.20%) 0.7014* C 10 s( 30.86%)p 2.24( 69.10%)d 0.00( 0.04%) 0.0000 0.5555 0.0045 -0.0011 -0.8267 0.0205 0.0641 -0.0013 0.0548 -0.0087 -0.0024 -0.0020 -0.0003 0.0157 -0.0113 4. (1.98001) BD ( 1) C 1 -Cl 21 ( 45.11%) 0.6716* C 1 s( 17.98%)p 4.55( 81.83%)d 0.01( 0.20%) 0.0000 -0.4236 -0.0181 0.0032 0.3971 0.0028 0.5265 -0.0082 0.6191 -0.0006 -0.0190 -0.0224 -0.0312 0.0056 -0.0090 ( 54.89%) 0.7409*Cl 21 s( 18.80%)p 4.30( 80.76%)d 0.02( 0.44%) -0.0000 -0.0003 -0.4310 0.0476 -0.0004 -0.0001 -0.3974 0.0221 -0.0001 -0.5207 0.0302 -0.0001 -0.6132 0.0350 -0.0289 -0.0346 -0.0457 0.0081 -0.0138 5. (1.98873) BD ( 1) C 2 - H 3 ( 62.27%) 0.7891* C 2 s( 24.25%)p 3.12( 75.68%)d 0.00( 0.06%) -0.0000 0.4925 0.0027 -0.0007 0.2449 -0.0209 0.2646 0.0148 -0.7913 0.0015 0.0042 -0.0124 -0.0105 0.0006 0.0187 ( 37.73%) 0.6143* H 3 s(100.00%) 1.0000 0.0011 6. (1.98932) BD ( 1) C 2 - H 4 ( 62.42%) 0.7901* C 2 s( 24.42%)p 3.09( 75.51%)d 0.00( 0.06%) 0.0000 -0.4942 0.0031 0.0007 0.8619 -0.0073 -0.0840 -0.0192 -0.0688 0.0073 0.0027 0.0040 -0.0007 -0.0211 0.0118 ( 37.58%) 0.6130* H 4 s(100.00%) -1.0000 -0.0010 7. (1.98198) BD ( 1) C 2 - H 5 ( 61.85%) 0.7864* C 2 s( 24.33%)p 3.11( 75.61%)d 0.00( 0.07%) -0.0002 0.4932 0.0042 -0.0007 0.3798 -0.0179 0.5073 0.0193 0.5948 -0.0021 0.0114 0.0144 0.0168 -0.0018 0.0059 ( 38.15%) 0.6177* H 5 s(100.00%) 1.0000 0.0012 8. (1.98860) BD ( 1) C 6 - H 7 ( 62.00%) 0.7874* C 6 s( 24.37%)p 3.10( 75.57%)d 0.00( 0.06%) 0.0000 -0.4936 -0.0000 0.0007 -0.2283 0.0109 0.8261 -0.0029 -0.1443 -0.0169 0.0119 -0.0019 0.0050 0.0178 0.0118 ( 38.00%) 0.6164* H 7 s(100.00%) -1.0000 -0.0006 9. (1.98204) BD ( 1) C 6 - H 8 ( 61.98%) 0.7873* C 6 s( 24.46%)p 3.09( 75.48%)d 0.00( 0.06%) -0.0002 0.4945 0.0020 -0.0007 0.3790 -0.0080 0.5046 -0.0102 0.5967 0.0158 0.0120 0.0132 0.0174 -0.0035 0.0037 ( 38.02%) 0.6166* H 8 s(100.00%) 1.0000 0.0008 10. (1.98845) BD ( 1) C 6 - H 9 ( 62.06%) 0.7878* C 6 s( 24.14%)p 3.14( 75.80%)d 0.00( 0.06%) 0.0001 -0.4913 -0.0008 0.0008 0.8637 -0.0037 -0.0694 0.0089 -0.0824 -0.0166 0.0042 0.0025 -0.0005 -0.0211 0.0125 ( 37.94%) 0.6159* H 9 s(100.00%) -1.0000 -0.0014 11. (1.97637) BD ( 1) C 10 - C 11 ( 50.95%) 0.7138* C 10 s( 34.65%)p 1.88( 65.31%)d 0.00( 0.04%) -0.0003 0.5886 -0.0044 0.0008 0.4356 0.0014 0.6598 0.0096 -0.1672 -0.0013 0.0142 -0.0040 -0.0054 -0.0057 -0.0097 ( 49.05%) 0.7004* C 11 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) -0.0000 0.5869 -0.0040 0.0022 -0.4613 -0.0154 -0.6460 0.0014 0.1575 0.0010 0.0143 -0.0041 -0.0062 -0.0062 -0.0104 12. (1.66480) BD ( 2) C 10 - C 11 ( 50.06%) 0.7075* C 10 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 0.0072 0.0049 -0.0001 0.0843 0.0014 0.1860 0.0001 0.9787 -0.0013 0.0034 0.0146 0.0089 -0.0004 -0.0049 ( 49.94%) 0.7067* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0015 0.0011 0.0001 0.0872 -0.0002 0.1780 -0.0004 0.9800 -0.0050 -0.0021 -0.0021 -0.0171 0.0032 0.0065 13. (1.97821) BD ( 1) C 10 - C 15 ( 51.09%) 0.7148* C 10 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.04%) -0.0002 0.5868 -0.0039 0.0005 0.3449 -0.0007 -0.7248 -0.0104 0.1037 0.0003 -0.0125 0.0018 -0.0043 -0.0097 -0.0104 ( 48.91%) 0.6993* C 15 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) -0.0000 0.5892 -0.0042 0.0021 -0.3676 -0.0173 0.7127 -0.0012 -0.0947 0.0004 -0.0126 0.0011 -0.0043 -0.0108 -0.0113 14. (1.98142) BD ( 1) C 11 - C 12 ( 50.43%) 0.7101* C 11 s( 34.97%)p 1.86( 65.00%)d 0.00( 0.04%) -0.0001 0.5912 -0.0105 0.0001 0.8014 0.0156 -0.0508 0.0296 -0.0630 -0.0070 -0.0043 -0.0023 -0.0002 0.0156 -0.0107 ( 49.57%) 0.7041* C 12 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) -0.0000 0.5907 -0.0080 0.0006 -0.7990 -0.0127 0.0837 0.0316 0.0639 -0.0048 -0.0015 -0.0034 -0.0004 0.0167 -0.0112 15. (1.98204) BD ( 1) C 11 - H 20 ( 62.07%) 0.7878* C 11 s( 30.53%)p 2.27( 69.41%)d 0.00( 0.06%) -0.0003 0.5524 0.0113 -0.0017 -0.3688 0.0193 0.7398 -0.0040 -0.1024 -0.0016 -0.0160 0.0019 -0.0045 -0.0120 -0.0122 ( 37.93%) 0.6159* H 20 s(100.00%) 1.0000 0.0010 16. (1.98340) BD ( 1) C 12 - C 13 ( 50.04%) 0.7074* C 12 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) -0.0000 0.5901 -0.0071 0.0005 0.3690 0.0349 -0.7104 -0.0009 0.0958 -0.0032 -0.0120 0.0015 -0.0045 -0.0110 -0.0106 ( 49.96%) 0.7068* C 13 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0071 0.0006 -0.3381 0.0207 0.7247 0.0269 -0.1008 -0.0070 -0.0139 0.0015 -0.0038 -0.0088 -0.0108 17. (1.66703) BD ( 2) C 12 - C 13 ( 49.79%) 0.7056* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0019 0.0004 0.0001 0.0958 -0.0014 0.1802 -0.0027 0.9787 -0.0141 -0.0018 -0.0005 -0.0173 0.0031 0.0060 ( 50.21%) 0.7086* C 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0002 0.0004 0.0001 0.0936 -0.0012 0.1800 -0.0027 0.9789 -0.0144 -0.0018 -0.0150 0.0103 -0.0034 -0.0007 18. (1.98471) BD ( 1) C 12 - H 19 ( 62.00%) 0.7874* C 12 s( 30.23%)p 2.31( 69.72%)d 0.00( 0.06%) -0.0003 0.5497 0.0119 -0.0009 0.4631 -0.0066 0.6739 -0.0107 -0.1684 0.0024 0.0183 -0.0046 -0.0068 -0.0071 -0.0110 ( 38.00%) 0.6164* H 19 s(100.00%) 1.0000 0.0012 19. (1.98345) BD ( 1) C 13 - C 14 ( 49.97%) 0.7069* C 13 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) -0.0000 0.5904 -0.0072 0.0006 -0.4334 0.0166 -0.6599 -0.0302 0.1629 0.0039 0.0154 -0.0043 -0.0058 -0.0043 -0.0101 ( 50.03%) 0.7073* C 14 s( 34.85%)p 1.87( 65.11%)d 0.00( 0.04%) -0.0000 0.5903 -0.0073 0.0005 0.4613 0.0348 0.6411 -0.0048 -0.1616 -0.0025 0.0143 -0.0037 -0.0061 -0.0070 -0.0101 20. (1.98468) BD ( 1) C 13 - H 18 ( 61.99%) 0.7873* C 13 s( 30.23%)p 2.31( 69.72%)d 0.00( 0.06%) -0.0003 0.5497 0.0115 -0.0010 0.8293 -0.0124 -0.0698 0.0011 -0.0663 0.0009 -0.0034 -0.0033 0.0000 0.0200 -0.0123 ( 38.01%) 0.6165* H 18 s(100.00%) 1.0000 0.0012 21. (1.98185) BD ( 1) C 14 - C 15 ( 49.68%) 0.7048* C 14 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) -0.0000 0.5904 -0.0074 0.0007 -0.8016 -0.0167 0.0511 -0.0297 0.0679 0.0067 -0.0043 -0.0027 -0.0003 0.0161 -0.0112 ( 50.32%) 0.7094* C 15 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) -0.0000 0.5910 -0.0107 0.0001 0.7990 0.0112 -0.0841 -0.0326 -0.0590 0.0052 -0.0009 -0.0030 -0.0004 0.0162 -0.0106 22. (1.66729) BD ( 2) C 14 - C 15 ( 50.05%) 0.7074* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0009 0.0008 0.0002 0.0937 -0.0011 0.1801 -0.0025 0.9789 -0.0130 -0.0019 -0.0156 0.0101 -0.0034 -0.0005 ( 49.95%) 0.7068* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 -0.0024 0.0025 0.0005 0.0930 0.0008 0.1801 -0.0014 0.9790 -0.0075 0.0037 0.0162 0.0072 0.0004 -0.0047 23. (1.98481) BD ( 1) C 14 - H 17 ( 62.04%) 0.7877* C 14 s( 30.25%)p 2.30( 69.70%)d 0.00( 0.06%) 0.0003 -0.5499 -0.0117 0.0009 -0.3659 0.0055 0.7433 -0.0115 -0.1023 0.0019 0.0160 -0.0021 0.0047 0.0122 0.0119 ( 37.96%) 0.6161* H 17 s(100.00%) -1.0000 -0.0013 24. (1.98288) BD ( 1) C 15 - H 16 ( 62.19%) 0.7886* C 15 s( 30.29%)p 2.30( 69.65%)d 0.00( 0.06%) 0.0004 -0.5502 -0.0117 0.0017 0.4651 -0.0145 0.6719 -0.0027 -0.1691 0.0044 -0.0180 0.0050 0.0071 0.0065 0.0111 ( 37.81%) 0.6149* H 16 s(100.00%) -1.0000 -0.0019 25. (1.99888) CR ( 1) C 1 s(100.00%) 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 26. (1.99934) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99932) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0005 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 28. (1.99899) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0002 -0.0000 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 29. (1.99906) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 30. (1.99915) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 31. (1.99915) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 32. (1.99916) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 33. (1.99907) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0002 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 34. (2.00000) CR ( 1)Cl 21 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 35. (1.99977) CR ( 2)Cl 21 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 36. (1.99997) CR ( 3)Cl 21 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 37. (1.99996) CR ( 4)Cl 21 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 38. (1.99995) CR ( 5)Cl 21 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 39. (1.99245) LP ( 1)Cl 21 s( 81.16%)p 0.23( 18.82%)d 0.00( 0.01%) 0.0000 -0.0003 0.9008 0.0121 -0.0002 -0.0001 -0.1478 0.0063 -0.0001 -0.2480 0.0079 -0.0001 -0.3236 0.0091 -0.0044 -0.0052 -0.0077 0.0014 -0.0027 40. (1.96730) LP ( 2)Cl 21 s( 0.10%)p99.99( 99.88%)d 0.15( 0.02%) 0.0000 -0.0000 0.0319 0.0011 -0.0001 0.0000 -0.3100 -0.0039 0.0000 -0.6286 -0.0095 -0.0000 0.7123 0.0109 -0.0063 0.0013 -0.0005 0.0029 0.0101 41. (1.96408) LP ( 3)Cl 21 s( 0.12%)p99.99( 99.86%)d 0.15( 0.02%) -0.0000 -0.0000 0.0344 0.0014 0.0002 0.0000 -0.8497 -0.0125 -0.0000 0.5186 0.0089 -0.0000 0.0863 0.0009 -0.0033 -0.0081 0.0062 -0.0078 0.0010 42. (0.00775) RY*( 1) C 1 s( 0.83%)p99.99( 95.23%)d 4.77( 3.95%) -0.0000 0.0010 0.0905 0.0089 0.0047 0.0672 0.0066 0.9538 0.0122 -0.1942 0.1254 -0.0410 0.0748 -0.0851 -0.0959 43. (0.00545) RY*( 2) C 1 s( 1.08%)p82.92( 89.61%)d 8.61( 9.31%) -0.0000 -0.0049 0.1021 0.0190 0.0142 -0.6912 0.0035 0.1731 -0.0064 0.6230 -0.1278 -0.1461 0.1133 -0.1225 0.1661 44. (0.00524) RY*( 3) C 1 s( 3.89%)p23.87( 92.84%)d 0.84( 3.27%) -0.0000 0.0122 0.1957 0.0213 0.0023 0.6539 0.0150 0.0896 0.0061 0.7018 0.0553 0.1219 0.0250 0.0930 0.0742 45. (0.00097) RY*( 4) C 1 s( 7.14%)p 0.50( 3.54%)d12.52( 89.33%) -0.0000 -0.0082 0.2655 -0.0281 0.0212 -0.1170 0.0221 -0.0704 0.0328 -0.1213 0.1999 0.7044 0.5536 -0.1022 0.2008 46. (0.00064) RY*( 5) C 1 s( 0.02%)p99.99( 4.34%)d99.99( 95.64%) -0.0000 -0.0007 -0.0080 0.0122 -0.0005 -0.1293 0.0038 0.1522 -0.0129 -0.0577 0.0175 0.3317 -0.5590 0.4719 0.5575 47. (0.00053) RY*( 6) C 1 s( 5.41%)p 0.27( 1.45%)d17.21( 93.14%) -0.0000 0.0010 0.2280 0.0461 0.0095 -0.0872 -0.0171 -0.0192 -0.0004 0.0785 -0.0242 0.4191 -0.5794 -0.5024 -0.4087 48. (0.00049) RY*( 7) C 1 s( 1.20%)p 3.30( 3.95%)d79.07( 94.85%) 0.0000 -0.0022 0.1008 0.0428 -0.0196 -0.1765 -0.0013 0.0367 0.0082 0.0811 -0.1518 0.2033 0.0937 0.6815 -0.6410 49. (0.00037) RY*( 8) C 1 s( 3.77%)p 1.20( 4.51%)d24.36( 91.72%) 0.0000 0.0029 0.1920 0.0280 -0.0048 0.1414 -0.0114 0.0693 0.0019 -0.1420 -0.9349 0.0730 0.0926 -0.0823 0.1499 50. (0.00020) RY*( 9) C 1 s( 77.14%)p 0.06( 4.84%)d 0.23( 18.02%) -0.0000 -0.0009 0.8744 0.0833 0.0009 -0.0256 0.0095 -0.1319 0.0021 -0.1738 0.1604 -0.3643 -0.0757 0.1062 0.0688 51. (0.00001) RY*(10) C 1 s( 99.51%)p 0.00( 0.04%)d 0.00( 0.45%) 52. (0.00265) RY*( 1) C 2 s( 1.15%)p80.61( 92.83%)d 5.22( 6.02%) 0.0000 -0.0015 0.1072 0.0045 0.0091 0.1400 0.0037 -0.0623 -0.0089 -0.9511 -0.0691 0.0052 0.2046 0.0392 -0.1094 53. (0.00238) RY*( 2) C 2 s( 0.05%)p99.99( 93.87%)d99.99( 6.09%) -0.0000 0.0146 0.0155 0.0019 0.0263 0.9085 -0.0032 0.3011 -0.0046 0.1478 -0.1673 0.0042 0.0245 0.1676 -0.0645 54. (0.00100) RY*( 3) C 2 s( 56.09%)p 0.73( 40.79%)d 0.06( 3.12%) -0.0000 -0.0156 0.7488 0.0020 -0.0009 -0.2317 -0.0182 0.5949 0.0040 -0.0004 -0.1248 -0.0226 -0.1163 -0.0024 -0.0396 55. (0.00020) RY*( 4) C 2 s( 13.47%)p 2.84( 38.28%)d 3.58( 48.26%) 0.0000 0.0174 0.3663 0.0143 0.0028 0.1305 0.0227 -0.6041 0.0130 0.0097 -0.3526 -0.1656 -0.5708 0.0509 -0.0490 56. (0.00011) RY*( 5) C 2 s( 31.94%)p 0.69( 22.09%)d 1.44( 45.97%) -0.0000 0.0133 0.4939 0.2744 -0.0107 0.1566 -0.0008 -0.3925 -0.0121 0.2053 0.2377 0.0584 0.5937 -0.2165 0.0200 57. (0.00004) RY*( 6) C 2 s( 0.65%)p13.03( 8.42%)d99.99( 90.94%) 58. (0.00003) RY*( 7) C 2 s( 2.17%)p 0.44( 0.94%)d44.70( 96.89%) 59. (0.00003) RY*( 8) C 2 s( 2.33%)p 0.14( 0.33%)d41.83( 97.34%) 60. (0.00001) RY*( 9) C 2 s( 0.51%)p 0.89( 0.45%)d99.99( 99.04%) 61. (0.00000) RY*(10) C 2 s( 91.74%)p 0.02( 2.13%)d 0.07( 6.13%) 62. (0.00124) RY*( 1) H 3 s(100.00%) -0.0011 1.0000 63. (0.00109) RY*( 1) H 4 s(100.00%) -0.0010 1.0000 64. (0.00101) RY*( 1) H 5 s(100.00%) -0.0012 1.0000 65. (0.00280) RY*( 1) C 6 s( 0.61%)p99.99( 95.97%)d 5.65( 3.43%) 0.0000 -0.0062 0.0773 0.0071 -0.0044 -0.4063 -0.0123 -0.8233 0.0026 -0.3414 -0.0048 0.0310 0.1368 0.0462 0.1115 66. (0.00229) RY*( 2) C 6 s( 0.78%)p99.99( 90.78%)d10.80( 8.44%) -0.0000 -0.0002 0.0884 -0.0013 0.0166 0.8088 -0.0095 -0.4573 -0.0041 0.2102 0.0248 -0.1763 0.1189 0.1948 -0.0240 67. (0.00100) RY*( 3) C 6 s( 61.94%)p 0.58( 35.94%)d 0.03( 2.11%) -0.0000 -0.0128 0.7869 0.0033 0.0016 -0.2393 0.0065 -0.0566 -0.0123 0.5466 -0.0283 -0.0466 -0.1250 -0.0453 0.0224 68. (0.00017) RY*( 4) C 6 s( 11.11%)p 3.05( 33.88%)d 4.95( 55.01%) 0.0000 0.0157 0.3325 0.0181 0.0085 0.0965 0.0066 0.0990 0.0223 -0.5649 -0.1176 -0.4844 -0.4898 0.1409 -0.2046 69. (0.00014) RY*( 5) C 6 s( 16.11%)p 1.68( 27.09%)d 3.53( 56.80%) -0.0000 0.0135 0.3798 0.1288 -0.0163 0.3248 -0.0028 0.1008 0.0015 -0.3937 -0.0950 0.4635 0.0775 -0.4237 0.3983 70. (0.00008) RY*( 6) C 6 s( 12.28%)p 1.01( 12.46%)d 6.13( 75.26%) 71. (0.00002) RY*( 7) C 6 s( 2.02%)p 0.54( 1.10%)d47.87( 96.88%) 72. (0.00000) RY*( 8) C 6 s( 94.24%)p 0.02( 1.76%)d 0.04( 4.01%) 73. (0.00001) RY*( 9) C 6 s( 0.94%)p 1.15( 1.08%)d99.99( 97.98%) 74. (0.00000) RY*(10) C 6 s( 0.03%)p 3.21( 0.10%)d99.99( 99.86%) 75. (0.00093) RY*( 1) H 7 s(100.00%) -0.0006 1.0000 76. (0.00089) RY*( 1) H 8 s(100.00%) -0.0008 1.0000 77. (0.00125) RY*( 1) H 9 s(100.00%) -0.0014 1.0000 78. (0.00539) RY*( 1) C 10 s( 1.34%)p69.58( 93.32%)d 3.98( 5.34%) 0.0000 0.0122 0.1149 -0.0075 -0.0196 -0.9340 0.0050 -0.2046 0.0018 0.1361 0.0870 -0.0054 -0.0371 -0.2076 0.0358 79. (0.00488) RY*( 2) C 10 s( 0.06%)p99.99( 95.46%)d73.73( 4.48%) -0.0000 0.0025 0.0224 -0.0099 -0.0052 -0.2219 -0.0090 0.9342 0.0012 -0.1804 -0.1636 0.0870 -0.0018 -0.1011 -0.0173 80. (0.00315) RY*( 3) C 10 s( 1.38%)p68.92( 95.09%)d 2.56( 3.53%) -0.0000 -0.0045 0.1168 0.0113 0.0059 -0.0789 0.0017 -0.2231 -0.0056 -0.9459 -0.0073 0.1799 0.0240 -0.0020 -0.0485 81. (0.00138) RY*( 4) C 10 s( 96.43%)p 0.03( 2.64%)d 0.01( 0.93%) 0.0000 0.0005 0.9820 0.0096 0.0078 0.1314 -0.0010 0.0235 -0.0039 0.0919 -0.0341 -0.0664 -0.0569 -0.0167 -0.0150 82. (0.00069) RY*( 5) C 10 s( 0.27%)p 2.18( 0.58%)d99.99( 99.15%) -0.0000 0.0004 0.0509 0.0089 -0.0012 0.0216 -0.0029 0.0043 -0.0123 0.0720 0.1434 0.1615 0.9062 -0.1840 -0.2995 83. (0.00021) RY*( 6) C 10 s( 0.76%)p 2.85( 2.17%)d99.99( 97.06%) -0.0000 0.0042 0.0405 0.0773 -0.0038 0.0656 -0.0159 0.1210 -0.0049 0.0500 0.7924 0.5218 -0.1518 0.0210 0.2168 84. (0.00013) RY*( 7) C 10 s( 0.13%)p41.51( 5.54%)d99.99( 94.33%) 0.0000 0.0000 0.0024 0.0365 -0.0034 0.0501 0.0140 -0.1385 -0.0112 0.1826 -0.5187 0.7848 -0.1323 -0.1933 -0.0593 85. (0.00008) RY*( 8) C 10 s( 0.52%)p 9.87( 5.09%)d99.99( 94.40%) 86. (0.00006) RY*( 9) C 10 s( 37.61%)p 0.00( 0.17%)d 1.65( 62.21%) 87. (0.00002) RY*(10) C 10 s( 61.54%)p 0.00( 0.04%)d 0.62( 38.42%) 88. (0.00442) RY*( 1) C 11 s( 0.07%)p99.99( 92.64%)d99.99( 7.29%) -0.0000 -0.0096 0.0245 0.0035 -0.0199 -0.3649 0.0183 0.8827 -0.0020 -0.1152 0.2121 -0.0524 0.0127 0.1567 0.0219 89. (0.00253) RY*( 2) C 11 s( 1.37%)p69.94( 95.96%)d 1.94( 2.67%) -0.0000 -0.0157 0.1136 0.0238 -0.0164 0.9008 -0.0199 0.3561 0.0046 -0.1437 0.0782 -0.0003 -0.0301 -0.1391 0.0181 90. (0.00063) RY*( 3) C 11 s( 0.01%)p99.99( 8.55%)d99.99( 91.44%) 0.0000 0.0003 0.0110 -0.0035 -0.0006 0.0254 -0.0019 0.0476 -0.0093 0.2872 -0.2060 -0.7905 -0.4110 0.0096 0.2793 91. (0.00042) RY*( 4) C 11 s( 0.89%)p92.54( 82.23%)d19.00( 16.88%) 0.0000 0.0006 0.0942 0.0045 0.0016 0.0697 -0.0007 0.1534 0.0033 0.8910 0.0308 0.3846 -0.1306 0.0416 -0.0347 92. (0.00028) RY*( 5) C 11 s( 97.19%)p 0.02( 2.35%)d 0.00( 0.47%) 0.0000 0.0046 0.9821 0.0854 0.0144 -0.1159 -0.0095 -0.0728 -0.0007 -0.0666 -0.0090 -0.0226 0.0186 -0.0598 0.0124 93. (0.00008) RY*( 6) C 11 s( 3.84%)p 0.58( 2.24%)d24.44( 93.91%) 94. (0.00004) RY*( 7) C 11 s( 53.67%)p 0.00( 0.26%)d 0.86( 46.07%) 95. (0.00003) RY*( 8) C 11 s( 0.55%)p13.02( 7.20%)d99.99( 92.25%) 96. (0.00001) RY*( 9) C 11 s( 0.81%)p10.36( 8.35%)d99.99( 90.85%) 97. (0.00001) RY*(10) C 11 s( 41.65%)p 0.01( 0.34%)d 1.39( 58.01%) 98. (0.00485) RY*( 1) C 12 s( 0.48%)p99.99( 92.63%)d14.27( 6.89%) 0.0000 -0.0138 0.0671 0.0117 0.0172 0.5138 0.0234 0.7902 -0.0059 -0.1922 -0.2397 0.0375 0.0468 0.0875 0.0134 99. (0.00273) RY*( 2) C 12 s( 0.26%)p99.99( 98.20%)d 6.00( 1.54%) -0.0000 -0.0010 0.0506 0.0031 -0.0314 0.8302 0.0210 -0.5393 -0.0007 0.0238 0.0396 -0.0188 0.0192 0.1145 0.0035 100. (0.00060) RY*( 3) C 12 s( 0.01%)p 1.00( 3.80%)d25.28( 96.19%) -0.0000 0.0000 0.0092 0.0040 0.0012 0.0143 0.0019 0.0339 0.0116 0.1912 -0.0994 -0.8106 0.5139 -0.1726 -0.0326 101. (0.00037) RY*( 4) C 12 s( 0.13%)p99.99( 85.17%)d99.99( 14.70%) -0.0000 0.0002 0.0357 0.0029 0.0002 0.0810 0.0005 0.1671 0.0061 0.9040 -0.0341 -0.0180 -0.3572 0.0612 0.1190 102. (0.00026) RY*( 5) C 12 s( 94.90%)p 0.00( 0.31%)d 0.05( 4.79%) -0.0000 0.0025 0.9715 0.0717 -0.0130 -0.0424 -0.0146 -0.0089 0.0033 -0.0285 0.1037 0.0138 -0.0265 -0.1899 0.0147 103. (0.00009) RY*( 6) C 12 s( 1.82%)p 0.95( 1.73%)d53.11( 96.46%) 104. (0.00004) RY*( 7) C 12 s( 53.76%)p 0.00( 0.23%)d 0.86( 46.01%) 105. (0.00000) RY*( 8) C 12 s( 1.24%)p 8.22( 10.17%)d71.58( 88.59%) 106. (0.00001) RY*( 9) C 12 s( 5.99%)p 1.22( 7.29%)d14.49( 86.72%) 107. (0.00001) RY*(10) C 12 s( 41.46%)p 0.01( 0.60%)d 1.40( 57.94%) 108. (0.00457) RY*( 1) C 13 s( 0.43%)p99.99( 92.23%)d17.19( 7.34%) -0.0000 -0.0133 0.0629 0.0114 0.0289 0.9536 -0.0026 -0.0790 -0.0025 -0.0769 0.0414 0.0220 -0.0433 -0.2616 0.0298 109. (0.00251) RY*( 2) C 13 s( 0.00%)p 1.00( 98.32%)d 0.02( 1.68%) 0.0000 -0.0000 0.0015 0.0005 0.0027 -0.0659 0.0373 -0.9712 -0.0071 0.1850 -0.1253 0.0247 0.0086 -0.0204 -0.0037 110. (0.00058) RY*( 3) C 13 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 0.0000 0.0000 0.0042 0.0009 -0.0009 0.0063 -0.0017 0.0138 -0.0086 0.0697 0.0982 0.0243 0.9260 -0.1720 -0.3125 111. (0.00039) RY*( 4) C 13 s( 0.01%)p 1.00( 88.87%)d 0.13( 11.12%) 0.0000 0.0002 0.0084 -0.0025 0.0007 0.0896 0.0017 0.1696 0.0092 0.9229 -0.0637 -0.3174 -0.0374 -0.0170 0.0688 112. (0.00020) RY*( 5) C 13 s( 94.97%)p 0.00( 0.05%)d 0.05( 4.99%) 0.0000 0.0028 0.9673 0.1185 -0.0193 -0.0065 0.0016 -0.0007 0.0011 -0.0080 -0.0227 -0.0020 0.0557 0.2079 0.0549 113. (0.00009) RY*( 6) C 13 s( 0.01%)p 1.00( 1.73%)d56.85( 98.27%) 114. (0.00004) RY*( 7) C 13 s( 56.59%)p 0.00( 0.10%)d 0.77( 43.31%) 115. (0.00001) RY*( 8) C 13 s( 5.60%)p 1.37( 7.65%)d15.49( 86.75%) 116. (0.00000) RY*( 9) C 13 s( 0.50%)p20.79( 10.47%)d99.99( 89.03%) 117. (0.00001) RY*(10) C 13 s( 41.94%)p 0.00( 0.19%)d 1.38( 57.87%) 118. (0.00475) RY*( 1) C 14 s( 0.33%)p99.99( 92.66%)d21.15( 7.01%) -0.0000 -0.0140 0.0549 0.0103 0.0143 0.4044 -0.0263 -0.8636 0.0034 0.1277 0.2031 -0.0487 0.0177 0.1597 0.0256 119. (0.00276) RY*( 2) C 14 s( 0.19%)p99.99( 98.25%)d 7.99( 1.56%) -0.0000 -0.0008 0.0440 0.0036 -0.0339 0.8933 -0.0160 0.4010 0.0062 -0.1494 -0.0707 0.0041 0.0257 0.0995 -0.0032 120. (0.00062) RY*( 3) C 14 s( 0.07%)p34.11( 2.56%)d99.99( 97.37%) 0.0000 0.0002 0.0273 0.0017 -0.0010 0.0131 -0.0009 0.0292 -0.0082 0.1564 -0.2007 -0.8663 -0.3343 -0.0237 0.2658 121. (0.00036) RY*( 4) C 14 s( 0.16%)p99.99( 86.39%)d85.60( 13.46%) 0.0000 0.0005 0.0393 -0.0052 0.0000 0.0764 0.0020 0.1725 0.0085 0.9101 0.0510 -0.0015 0.3334 -0.0848 -0.1167 122. (0.00024) RY*( 5) C 14 s( 95.81%)p 0.00( 0.32%)d 0.04( 3.87%) 0.0000 0.0021 0.9748 0.0885 -0.0087 -0.0365 0.0169 -0.0147 -0.0032 -0.0353 -0.0908 0.0623 -0.0228 -0.1608 0.0147 123. (0.00009) RY*( 6) C 14 s( 0.40%)p 4.18( 1.68%)d99.99( 97.92%) 124. (0.00004) RY*( 7) C 14 s( 53.08%)p 0.01( 0.32%)d 0.88( 46.60%) 125. (0.00000) RY*( 8) C 14 s( 1.32%)p 8.08( 10.66%)d66.68( 88.02%) 126. (0.00001) RY*( 9) C 14 s( 6.39%)p 1.11( 7.06%)d13.55( 86.55%) 127. (0.00001) RY*(10) C 14 s( 42.29%)p 0.01( 0.24%)d 1.36( 57.47%) 128. (0.00480) RY*( 1) C 15 s( 0.01%)p99.99( 93.49%)d99.99( 6.49%) -0.0000 0.0094 0.0056 0.0029 0.0176 0.6377 0.0196 0.7109 -0.0059 -0.1490 0.2309 -0.0321 -0.0419 -0.0935 -0.0093 129. (0.00286) RY*( 2) C 15 s( 1.65%)p58.50( 96.27%)d 1.27( 2.09%) -0.0000 -0.0144 0.1248 0.0257 -0.0205 0.7412 0.0155 -0.6347 -0.0021 0.0993 -0.0756 0.0210 0.0073 -0.1209 0.0089 130. (0.00061) RY*( 3) C 15 s( 0.24%)p85.70( 20.27%)d99.99( 79.49%) 0.0000 0.0016 0.0485 0.0038 0.0012 0.0010 0.0010 0.0976 0.0105 0.4394 -0.0751 -0.6848 0.5463 -0.1379 -0.0529 131. (0.00045) RY*( 4) C 15 s( 1.52%)p47.96( 72.74%)d16.97( 25.74%) -0.0000 -0.0023 0.1223 0.0141 0.0039 -0.0415 0.0032 -0.1474 0.0003 -0.8390 -0.0670 -0.4929 0.0471 -0.0788 0.0390 132. (0.00029) RY*( 5) C 15 s( 96.01%)p 0.02( 2.19%)d 0.02( 1.80%) -0.0000 0.0035 0.9771 0.0729 0.0149 -0.1052 0.0077 0.0756 -0.0065 0.0691 0.0826 0.0973 -0.0261 -0.0014 -0.0326 133. (0.00008) RY*( 6) C 15 s( 2.49%)p 0.78( 1.95%)d38.30( 95.56%) 134. (0.00004) RY*( 7) C 15 s( 52.49%)p 0.02( 1.31%)d 0.88( 46.20%) 135. (0.00002) RY*( 8) C 15 s( 3.92%)p 1.61( 6.30%)d22.92( 89.78%) 136. (0.00003) RY*( 9) C 15 s( 0.65%)p 7.24( 4.72%)d99.99( 94.63%) 137. (0.00001) RY*(10) C 15 s( 41.08%)p 0.02( 0.88%)d 1.41( 58.04%) 138. (0.00112) RY*( 1) H 16 s(100.00%) -0.0019 1.0000 139. (0.00079) RY*( 1) H 17 s(100.00%) -0.0013 1.0000 140. (0.00076) RY*( 1) H 18 s(100.00%) -0.0012 1.0000 141. (0.00079) RY*( 1) H 19 s(100.00%) -0.0012 1.0000 142. (0.00095) RY*( 1) H 20 s(100.00%) -0.0010 1.0000 143. (0.00283) RY*( 1)Cl 21 s( 0.03%)p99.99( 55.31%)d99.99( 44.66%) -0.0000 -0.0000 0.0003 0.0183 -0.0008 -0.0000 0.0017 -0.2356 0.0000 0.0036 -0.4381 -0.0000 -0.0003 0.5529 0.2477 -0.0417 0.0143 -0.1398 -0.6031 144. (0.00268) RY*( 2)Cl 21 s( 0.25%)p99.99( 52.27%)d99.99( 47.48%) -0.0000 -0.0000 0.0011 0.0499 0.0001 -0.0000 0.0042 -0.5924 0.0000 0.0016 0.4069 -0.0000 0.0037 0.0786 0.1650 0.3128 -0.2438 0.5337 -0.0739 145. (0.00117) RY*( 3)Cl 21 s( 29.01%)p 2.02( 58.46%)d 0.43( 12.54%) -0.0000 0.0000 0.0192 0.5353 0.0561 -0.0000 0.0398 0.3488 0.0000 0.0509 0.4408 -0.0000 0.0596 0.5107 -0.2014 -0.1837 -0.2214 -0.0124 -0.0441 146. (0.00011) RY*( 4)Cl 21 s( 26.69%)p 0.42( 11.09%)d 2.33( 62.22%) 0.0000 0.0000 -0.0053 0.5156 0.0322 0.0000 -0.0110 0.2276 -0.0000 -0.0044 -0.2053 0.0000 -0.0077 -0.1296 0.2200 0.1434 0.5663 0.4785 -0.0602 147. (0.00008) RY*( 5)Cl 21 s( 1.34%)p13.54( 18.14%)d60.11( 80.52%) 148. (0.00005) RY*( 6)Cl 21 s( 0.04%)p60.73( 2.51%)d99.99( 97.45%) 149. (0.00004) RY*( 7)Cl 21 s( 18.36%)p 0.95( 17.42%)d 3.50( 64.22%) 150. (0.00000) RY*( 8)Cl 21 s( 98.69%)p 0.01( 0.52%)d 0.01( 0.79%) 151. (0.00001) RY*( 9)Cl 21 s( 6.69%)p 6.39( 42.74%)d 7.55( 50.57%) 152. (0.00000) RY*(10)Cl 21 s( 18.72%)p 2.26( 42.21%)d 2.09( 39.07%) 153. (0.02624) BD*( 1) C 1 - C 2 ( 47.99%) 0.6927* C 1 s( 27.41%)p 2.65( 72.55%)d 0.00( 0.04%) -0.0001 -0.5235 0.0052 -0.0012 0.2518 0.0118 -0.7978 0.0033 0.1595 0.0080 0.0096 -0.0032 0.0071 0.0136 0.0087 ( 52.01%) -0.7212* C 2 s( 26.91%)p 2.72( 73.05%)d 0.00( 0.04%) -0.0004 -0.5186 0.0076 -0.0028 -0.2271 0.0124 0.8150 0.0105 -0.1203 0.0047 0.0091 -0.0012 0.0046 0.0146 0.0101 154. (0.02908) BD*( 1) C 1 - C 6 ( 47.73%) 0.6908* C 1 s( 27.30%)p 2.66( 72.66%)d 0.00( 0.04%) -0.0001 -0.5224 0.0048 -0.0014 0.2665 0.0124 0.2748 0.0037 -0.7615 -0.0046 -0.0045 0.0092 0.0108 0.0007 -0.0135 ( 52.27%) -0.7230* C 6 s( 26.97%)p 2.71( 72.99%)d 0.00( 0.04%) -0.0005 -0.5193 0.0065 -0.0030 -0.2394 0.0070 -0.2392 0.0054 0.7844 0.0066 -0.0026 0.0093 0.0089 -0.0001 -0.0159 155. (0.04423) BD*( 1) C 1 - C 10 ( 49.20%) 0.7014* C 1 s( 27.33%)p 2.66( 72.61%)d 0.00( 0.05%) -0.0002 -0.5228 0.0040 -0.0002 -0.8406 -0.0013 0.0975 0.0034 0.0994 0.0086 0.0049 0.0058 -0.0018 -0.0192 0.0108 ( 50.80%) -0.7128* C 10 s( 30.86%)p 2.24( 69.10%)d 0.00( 0.04%) -0.0000 -0.5555 -0.0045 0.0011 0.8267 -0.0205 -0.0641 0.0013 -0.0548 0.0087 0.0024 0.0020 0.0003 -0.0157 0.0113 156. (0.04999) BD*( 1) C 1 -Cl 21 ( 54.89%) 0.7409* C 1 s( 17.98%)p 4.55( 81.83%)d 0.01( 0.20%) 0.0000 -0.4236 -0.0181 0.0032 0.3971 0.0028 0.5265 -0.0082 0.6191 -0.0006 -0.0190 -0.0224 -0.0312 0.0056 -0.0090 ( 45.11%) -0.6716*Cl 21 s( 18.80%)p 4.30( 80.76%)d 0.02( 0.44%) -0.0000 -0.0003 -0.4310 0.0476 -0.0004 -0.0001 -0.3974 0.0221 -0.0001 -0.5207 0.0302 -0.0001 -0.6132 0.0350 -0.0289 -0.0346 -0.0457 0.0081 -0.0138 157. (0.00643) BD*( 1) C 2 - H 3 ( 37.73%) 0.6143* C 2 s( 24.25%)p 3.12( 75.68%)d 0.00( 0.06%) 0.0000 -0.4925 -0.0027 0.0007 -0.2449 0.0209 -0.2646 -0.0148 0.7913 -0.0015 -0.0042 0.0124 0.0105 -0.0006 -0.0187 ( 62.27%) -0.7891* H 3 s(100.00%) -1.0000 -0.0011 158. (0.00655) BD*( 1) C 2 - H 4 ( 37.58%) 0.6130* C 2 s( 24.42%)p 3.09( 75.51%)d 0.00( 0.06%) -0.0000 0.4942 -0.0031 -0.0007 -0.8619 0.0073 0.0840 0.0192 0.0688 -0.0073 -0.0027 -0.0040 0.0007 0.0211 -0.0118 ( 62.42%) -0.7901* H 4 s(100.00%) 1.0000 0.0010 159. (0.00892) BD*( 1) C 2 - H 5 ( 38.15%) 0.6177* C 2 s( 24.33%)p 3.11( 75.61%)d 0.00( 0.07%) 0.0002 -0.4932 -0.0042 0.0007 -0.3798 0.0179 -0.5073 -0.0193 -0.5948 0.0021 -0.0114 -0.0144 -0.0168 0.0018 -0.0059 ( 61.85%) -0.7864* H 5 s(100.00%) -1.0000 -0.0012 160. (0.00617) BD*( 1) C 6 - H 7 ( 38.00%) 0.6164* C 6 s( 24.37%)p 3.10( 75.57%)d 0.00( 0.06%) -0.0000 0.4936 0.0000 -0.0007 0.2283 -0.0109 -0.8261 0.0029 0.1443 0.0169 -0.0119 0.0019 -0.0050 -0.0178 -0.0118 ( 62.00%) -0.7874* H 7 s(100.00%) 1.0000 0.0006 161. (0.00820) BD*( 1) C 6 - H 8 ( 38.02%) 0.6166* C 6 s( 24.46%)p 3.09( 75.48%)d 0.00( 0.06%) 0.0002 -0.4945 -0.0020 0.0007 -0.3790 0.0080 -0.5046 0.0102 -0.5967 -0.0158 -0.0120 -0.0132 -0.0174 0.0035 -0.0037 ( 61.98%) -0.7873* H 8 s(100.00%) -1.0000 -0.0008 162. (0.00717) BD*( 1) C 6 - H 9 ( 37.94%) 0.6159* C 6 s( 24.14%)p 3.14( 75.80%)d 0.00( 0.06%) -0.0001 0.4913 0.0008 -0.0008 -0.8637 0.0037 0.0694 -0.0089 0.0824 0.0166 -0.0042 -0.0025 0.0005 0.0211 -0.0125 ( 62.06%) -0.7878* H 9 s(100.00%) 1.0000 0.0014 163. (0.02112) BD*( 1) C 10 - C 11 ( 49.05%) 0.7004* C 10 s( 34.65%)p 1.88( 65.31%)d 0.00( 0.04%) 0.0003 -0.5886 0.0044 -0.0008 -0.4356 -0.0014 -0.6598 -0.0096 0.1672 0.0013 -0.0142 0.0040 0.0054 0.0057 0.0097 ( 50.95%) -0.7138* C 11 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 -0.5869 0.0040 -0.0022 0.4613 0.0154 0.6460 -0.0014 -0.1575 -0.0010 -0.0143 0.0041 0.0062 0.0062 0.0104 164. (0.34866) BD*( 2) C 10 - C 11 ( 49.94%) 0.7067* C 10 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 -0.0072 -0.0049 0.0001 -0.0843 -0.0014 -0.1860 -0.0001 -0.9787 0.0013 -0.0034 -0.0146 -0.0089 0.0004 0.0049 ( 50.06%) -0.7075* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0015 -0.0011 -0.0001 -0.0872 0.0002 -0.1780 0.0004 -0.9800 0.0050 0.0021 0.0021 0.0171 -0.0032 -0.0065 165. (0.02060) BD*( 1) C 10 - C 15 ( 48.91%) 0.6993* C 10 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.04%) 0.0002 -0.5868 0.0039 -0.0005 -0.3449 0.0007 0.7248 0.0104 -0.1037 -0.0003 0.0125 -0.0018 0.0043 0.0097 0.0104 ( 51.09%) -0.7148* C 15 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) 0.0000 -0.5892 0.0042 -0.0021 0.3676 0.0173 -0.7127 0.0012 0.0947 -0.0004 0.0126 -0.0011 0.0043 0.0108 0.0113 166. (0.01332) BD*( 1) C 11 - C 12 ( 49.57%) 0.7041* C 11 s( 34.97%)p 1.86( 65.00%)d 0.00( 0.04%) 0.0001 -0.5912 0.0105 -0.0001 -0.8014 -0.0156 0.0508 -0.0296 0.0630 0.0070 0.0043 0.0023 0.0002 -0.0156 0.0107 ( 50.43%) -0.7101* C 12 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) 0.0000 -0.5907 0.0080 -0.0006 0.7990 0.0127 -0.0837 -0.0316 -0.0639 0.0048 0.0015 0.0034 0.0004 -0.0167 0.0112 167. (0.01226) BD*( 1) C 11 - H 20 ( 37.93%) 0.6159* C 11 s( 30.53%)p 2.27( 69.41%)d 0.00( 0.06%) 0.0003 -0.5524 -0.0113 0.0017 0.3688 -0.0193 -0.7398 0.0040 0.1024 0.0016 0.0160 -0.0019 0.0045 0.0120 0.0122 ( 62.07%) -0.7878* H 20 s(100.00%) -1.0000 -0.0010 168. (0.01356) BD*( 1) C 12 - C 13 ( 49.96%) 0.7068* C 12 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) 0.0000 -0.5901 0.0071 -0.0005 -0.3690 -0.0349 0.7104 0.0009 -0.0958 0.0032 0.0120 -0.0015 0.0045 0.0110 0.0106 ( 50.04%) -0.7074* C 13 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0000 -0.5905 0.0071 -0.0006 0.3381 -0.0207 -0.7247 -0.0269 0.1008 0.0070 0.0139 -0.0015 0.0038 0.0088 0.0108 169. (0.32611) BD*( 2) C 12 - C 13 ( 50.21%) 0.7086* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0019 0.0004 0.0001 0.0958 -0.0014 0.1802 -0.0027 0.9787 -0.0141 -0.0018 -0.0005 -0.0173 0.0031 0.0060 ( 49.79%) -0.7056* C 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0002 0.0004 0.0001 0.0936 -0.0012 0.1800 -0.0027 0.9789 -0.0144 -0.0018 -0.0150 0.0103 -0.0034 -0.0007 170. (0.01029) BD*( 1) C 12 - H 19 ( 38.00%) 0.6164* C 12 s( 30.23%)p 2.31( 69.72%)d 0.00( 0.06%) 0.0003 -0.5497 -0.0119 0.0009 -0.4631 0.0066 -0.6739 0.0107 0.1684 -0.0024 -0.0183 0.0046 0.0068 0.0071 0.0110 ( 62.00%) -0.7874* H 19 s(100.00%) -1.0000 -0.0012 171. (0.01357) BD*( 1) C 13 - C 14 ( 50.03%) 0.7073* C 13 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) -0.0000 0.5904 -0.0072 0.0006 -0.4334 0.0166 -0.6599 -0.0302 0.1629 0.0039 0.0154 -0.0043 -0.0058 -0.0043 -0.0101 ( 49.97%) -0.7069* C 14 s( 34.85%)p 1.87( 65.11%)d 0.00( 0.04%) -0.0000 0.5903 -0.0073 0.0005 0.4613 0.0348 0.6411 -0.0048 -0.1616 -0.0025 0.0143 -0.0037 -0.0061 -0.0070 -0.0101 172. (0.01043) BD*( 1) C 13 - H 18 ( 38.01%) 0.6165* C 13 s( 30.23%)p 2.31( 69.72%)d 0.00( 0.06%) 0.0003 -0.5497 -0.0115 0.0010 -0.8293 0.0124 0.0698 -0.0011 0.0663 -0.0009 0.0034 0.0033 -0.0000 -0.0200 0.0123 ( 61.99%) -0.7873* H 18 s(100.00%) -1.0000 -0.0012 173. (0.01286) BD*( 1) C 14 - C 15 ( 50.32%) 0.7094* C 14 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) -0.0000 0.5904 -0.0074 0.0007 -0.8016 -0.0167 0.0511 -0.0297 0.0679 0.0067 -0.0043 -0.0027 -0.0003 0.0161 -0.0112 ( 49.68%) -0.7048* C 15 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) -0.0000 0.5910 -0.0107 0.0001 0.7990 0.0112 -0.0841 -0.0326 -0.0590 0.0052 -0.0009 -0.0030 -0.0004 0.0162 -0.0106 174. (0.31755) BD*( 2) C 14 - C 15 ( 49.95%) 0.7068* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0009 -0.0008 -0.0002 -0.0937 0.0011 -0.1801 0.0025 -0.9789 0.0130 0.0019 0.0156 -0.0101 0.0034 0.0005 ( 50.05%) -0.7074* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0024 -0.0025 -0.0005 -0.0930 -0.0008 -0.1801 0.0014 -0.9790 0.0075 -0.0037 -0.0162 -0.0072 -0.0004 0.0047 175. (0.01029) BD*( 1) C 14 - H 17 ( 37.96%) 0.6161* C 14 s( 30.25%)p 2.30( 69.70%)d 0.00( 0.06%) -0.0003 0.5499 0.0117 -0.0009 0.3659 -0.0055 -0.7433 0.0115 0.1023 -0.0019 -0.0160 0.0021 -0.0047 -0.0122 -0.0119 ( 62.04%) -0.7877* H 17 s(100.00%) 1.0000 0.0013 176. (0.01161) BD*( 1) C 15 - H 16 ( 37.81%) 0.6149* C 15 s( 30.29%)p 2.30( 69.65%)d 0.00( 0.06%) -0.0004 0.5502 0.0117 -0.0017 -0.4651 0.0145 -0.6719 0.0027 0.1691 -0.0044 0.0180 -0.0050 -0.0071 -0.0065 -0.0111 ( 62.19%) -0.7886* H 16 s(100.00%) 1.0000 0.0019 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 98.6 105.7 101.3 108.4 3.8 82.3 284.6 1.4 2. BD ( 1) C 1 - C 6 23.9 225.0 27.2 225.0 3.3 157.4 45.2 1.3 3. BD ( 1) C 1 - C 10 94.5 355.2 97.3 353.2 3.4 86.7 175.5 1.3 5. BD ( 1) C 2 - H 3 156.1 45.0 155.6 51.3 2.6 -- -- -- 6. BD ( 1) C 2 - H 4 85.5 175.2 85.9 173.1 2.1 -- -- -- 7. BD ( 1) C 2 - H 5 46.8 52.9 47.1 55.5 1.9 -- -- -- 8. BD ( 1) C 6 - H 7 81.4 285.7 79.3 284.8 2.3 -- -- -- 9. BD ( 1) C 6 - H 8 46.8 52.9 45.3 53.1 1.5 -- -- -- 10. BD ( 1) C 6 - H 9 85.5 175.2 83.4 176.0 2.2 -- -- -- 11. BD ( 1) C 10 - C 11 101.6 55.5 101.9 56.9 1.4 78.8 233.5 2.0 12. BD ( 2) C 10 - C 11 101.6 55.5 11.8 65.3 89.9 11.5 63.9 89.7 13. BD ( 1) C 10 - C 15 83.0 296.2 82.7 295.1 1.1 96.7 118.4 2.2 14. BD ( 1) C 11 - C 12 94.5 355.2 94.9 358.5 3.3 85.9 171.9 3.3 16. BD ( 1) C 12 - C 13 83.0 296.2 83.5 299.6 3.4 97.5 112.9 3.3 17. BD ( 2) C 12 - C 13 83.0 296.2 168.2 242.0 90.1 11.7 62.5 90.0 19. BD ( 1) C 13 - C 14 78.4 235.5 78.3 238.9 3.3 101.5 52.1 3.4 21. BD ( 1) C 14 - C 15 85.5 175.2 84.8 178.5 3.4 93.8 351.8 3.5 22. BD ( 2) C 14 - C 15 85.5 175.2 168.3 242.5 90.0 11.7 62.3 89.9 40. LP ( 2)Cl 21 -- -- 44.5 243.8 -- -- -- -- 41. LP ( 3)Cl 21 -- -- 85.1 148.5 -- -- -- -- 164. BD*( 2) C 10 - C 11 101.6 55.5 11.8 65.3 89.9 11.5 63.9 89.7 169. BD*( 2) C 12 - C 13 83.0 296.2 168.2 242.0 90.1 11.7 62.5 90.0 174. BD*( 2) C 14 - C 15 85.5 175.2 168.3 242.5 90.0 11.7 62.3 89.9 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 / 65. RY*( 1) C 6 0.63 1.37 0.026 1. BD ( 1) C 1 - C 2 / 66. RY*( 2) C 6 0.51 1.47 0.025 1. BD ( 1) C 1 - C 2 / 79. RY*( 2) C 10 1.16 1.72 0.040 1. BD ( 1) C 1 - C 2 /144. RY*( 2)Cl 21 0.55 1.30 0.024 1. BD ( 1) C 1 - C 2 /154. BD*( 1) C 1 - C 6 0.95 0.96 0.027 1. BD ( 1) C 1 - C 2 /155. BD*( 1) C 1 - C 10 1.28 0.99 0.032 1. BD ( 1) C 1 - C 2 /157. BD*( 1) C 2 - H 3 0.54 1.06 0.021 1. BD ( 1) C 1 - C 2 /158. BD*( 1) C 2 - H 4 0.65 1.07 0.024 1. BD ( 1) C 1 - C 2 /160. BD*( 1) C 6 - H 7 1.53 1.07 0.036 1. BD ( 1) C 1 - C 2 /165. BD*( 1) C 10 - C 15 2.82 1.16 0.051 2. BD ( 1) C 1 - C 6 / 52. RY*( 1) C 2 1.05 1.42 0.035 2. BD ( 1) C 1 - C 6 / 80. RY*( 3) C 10 1.14 1.38 0.036 2. BD ( 1) C 1 - C 6 /143. RY*( 1)Cl 21 0.81 1.30 0.029 2. BD ( 1) C 1 - C 6 /153. BD*( 1) C 1 - C 2 0.99 0.96 0.028 2. BD ( 1) C 1 - C 6 /155. BD*( 1) C 1 - C 10 1.34 0.99 0.033 2. BD ( 1) C 1 - C 6 /157. BD*( 1) C 2 - H 3 1.65 1.06 0.038 2. BD ( 1) C 1 - C 6 /160. BD*( 1) C 6 - H 7 0.56 1.07 0.022 2. BD ( 1) C 1 - C 6 /162. BD*( 1) C 6 - H 9 0.56 1.07 0.022 2. BD ( 1) C 1 - C 6 /163. BD*( 1) C 10 - C 11 1.38 1.15 0.036 2. BD ( 1) C 1 - C 6 /164. BD*( 2) C 10 - C 11 1.65 0.64 0.032 3. BD ( 1) C 1 - C 10 / 53. RY*( 2) C 2 0.76 1.54 0.031 3. BD ( 1) C 1 - C 10 / 66. RY*( 2) C 6 0.70 1.48 0.029 3. BD ( 1) C 1 - C 10 / 88. RY*( 1) C 11 1.15 1.87 0.042 3. BD ( 1) C 1 - C 10 /128. RY*( 1) C 15 1.36 1.87 0.045 3. BD ( 1) C 1 - C 10 /144. RY*( 2)Cl 21 0.60 1.31 0.025 3. BD ( 1) C 1 - C 10 /153. BD*( 1) C 1 - C 2 0.83 0.97 0.025 3. BD ( 1) C 1 - C 10 /154. BD*( 1) C 1 - C 6 0.96 0.97 0.027 3. BD ( 1) C 1 - C 10 /158. BD*( 1) C 2 - H 4 1.32 1.08 0.034 3. BD ( 1) C 1 - C 10 /162. BD*( 1) C 6 - H 9 1.51 1.08 0.036 3. BD ( 1) C 1 - C 10 /163. BD*( 1) C 10 - C 11 1.74 1.17 0.040 3. BD ( 1) C 1 - C 10 /165. BD*( 1) C 10 - C 15 1.75 1.17 0.040 3. BD ( 1) C 1 - C 10 /166. BD*( 1) C 11 - C 12 1.72 1.17 0.040 3. BD ( 1) C 1 - C 10 /173. BD*( 1) C 14 - C 15 1.80 1.17 0.041 4. BD ( 1) C 1 -Cl 21 / 65. RY*( 1) C 6 0.87 1.46 0.032 4. BD ( 1) C 1 -Cl 21 / 80. RY*( 3) C 10 0.69 1.47 0.029 4. BD ( 1) C 1 -Cl 21 /159. BD*( 1) C 2 - H 5 1.69 1.15 0.039 4. BD ( 1) C 1 -Cl 21 /161. BD*( 1) C 6 - H 8 1.66 1.15 0.039 4. BD ( 1) C 1 -Cl 21 /163. BD*( 1) C 10 - C 11 0.95 1.25 0.031 4. BD ( 1) C 1 -Cl 21 /164. BD*( 2) C 10 - C 11 1.49 0.73 0.032 5. BD ( 1) C 2 - H 3 /154. BD*( 1) C 1 - C 6 2.87 0.85 0.044 6. BD ( 1) C 2 - H 4 / 42. RY*( 1) C 1 0.62 1.39 0.026 6. BD ( 1) C 2 - H 4 /155. BD*( 1) C 1 - C 10 2.89 0.88 0.045 7. BD ( 1) C 2 - H 5 /156. BD*( 1) C 1 -Cl 21 4.74 0.66 0.050 8. BD ( 1) C 6 - H 7 / 43. RY*( 2) C 1 0.68 1.33 0.027 8. BD ( 1) C 6 - H 7 /153. BD*( 1) C 1 - C 2 2.88 0.86 0.044 9. BD ( 1) C 6 - H 8 / 42. RY*( 1) C 1 0.61 1.40 0.026 9. BD ( 1) C 6 - H 8 /156. BD*( 1) C 1 -Cl 21 4.74 0.65 0.050 10. BD ( 1) C 6 - H 9 / 44. RY*( 3) C 1 0.55 1.38 0.025 10. BD ( 1) C 6 - H 9 /155. BD*( 1) C 1 - C 10 2.86 0.88 0.045 11. BD ( 1) C 10 - C 11 / 42. RY*( 1) C 1 0.72 1.57 0.030 11. BD ( 1) C 10 - C 11 / 98. RY*( 1) C 12 0.78 1.93 0.035 11. BD ( 1) C 10 - C 11 / 99. RY*( 2) C 12 1.36 1.39 0.039 11. BD ( 1) C 10 - C 11 /154. BD*( 1) C 1 - C 6 0.55 1.03 0.021 11. BD ( 1) C 10 - C 11 /155. BD*( 1) C 1 - C 10 1.89 1.06 0.040 11. BD ( 1) C 10 - C 11 /156. BD*( 1) C 1 -Cl 21 0.88 0.82 0.024 11. BD ( 1) C 10 - C 11 /165. BD*( 1) C 10 - C 15 3.18 1.22 0.056 11. BD ( 1) C 10 - C 11 /166. BD*( 1) C 11 - C 12 2.29 1.22 0.047 11. BD ( 1) C 10 - C 11 /167. BD*( 1) C 11 - H 20 1.12 1.14 0.032 11. BD ( 1) C 10 - C 11 /170. BD*( 1) C 12 - H 19 1.84 1.15 0.041 11. BD ( 1) C 10 - C 11 /176. BD*( 1) C 15 - H 16 1.84 1.15 0.041 12. BD ( 2) C 10 - C 11 /100. RY*( 3) C 12 0.52 2.12 0.033 12. BD ( 2) C 10 - C 11 /101. RY*( 4) C 12 0.75 1.02 0.027 12. BD ( 2) C 10 - C 11 /130. RY*( 3) C 15 0.81 1.91 0.038 12. BD ( 2) C 10 - C 11 /154. BD*( 1) C 1 - C 6 2.27 0.59 0.035 12. BD ( 2) C 10 - C 11 /156. BD*( 1) C 1 -Cl 21 4.45 0.39 0.040 12. BD ( 2) C 10 - C 11 /169. BD*( 2) C 12 - C 13 19.55 0.27 0.065 12. BD ( 2) C 10 - C 11 /174. BD*( 2) C 14 - C 15 18.58 0.27 0.063 13. BD ( 1) C 10 - C 15 / 42. RY*( 1) C 1 1.06 1.57 0.037 13. BD ( 1) C 10 - C 15 / 89. RY*( 2) C 11 0.66 1.57 0.029 13. BD ( 1) C 10 - C 15 /118. RY*( 1) C 14 0.78 1.93 0.035 13. BD ( 1) C 10 - C 15 /119. RY*( 2) C 14 1.41 1.39 0.040 13. BD ( 1) C 10 - C 15 /153. BD*( 1) C 1 - C 2 0.94 1.03 0.028 13. BD ( 1) C 10 - C 15 /155. BD*( 1) C 1 - C 10 1.74 1.05 0.038 13. BD ( 1) C 10 - C 15 /163. BD*( 1) C 10 - C 11 3.20 1.22 0.056 13. BD ( 1) C 10 - C 15 /167. BD*( 1) C 11 - H 20 1.94 1.14 0.042 13. BD ( 1) C 10 - C 15 /173. BD*( 1) C 14 - C 15 2.10 1.22 0.045 13. BD ( 1) C 10 - C 15 /175. BD*( 1) C 14 - H 17 1.88 1.15 0.042 13. BD ( 1) C 10 - C 15 /176. BD*( 1) C 15 - H 16 0.96 1.15 0.030 14. BD ( 1) C 11 - C 12 / 79. RY*( 2) C 10 2.02 1.78 0.054 14. BD ( 1) C 11 - C 12 /108. RY*( 1) C 13 0.64 1.93 0.032 14. BD ( 1) C 11 - C 12 /109. RY*( 2) C 13 1.28 1.39 0.038 14. BD ( 1) C 11 - C 12 /155. BD*( 1) C 1 - C 10 3.45 1.05 0.054 14. BD ( 1) C 11 - C 12 /163. BD*( 1) C 10 - C 11 2.69 1.22 0.051 14. BD ( 1) C 11 - C 12 /167. BD*( 1) C 11 - H 20 1.10 1.14 0.032 14. BD ( 1) C 11 - C 12 /168. BD*( 1) C 12 - C 13 1.89 1.21 0.043 14. BD ( 1) C 11 - C 12 /170. BD*( 1) C 12 - H 19 0.89 1.14 0.029 14. BD ( 1) C 11 - C 12 /172. BD*( 1) C 13 - H 18 2.03 1.14 0.043 15. BD ( 1) C 11 - H 20 / 78. RY*( 1) C 10 1.52 1.76 0.046 15. BD ( 1) C 11 - H 20 / 98. RY*( 1) C 12 1.18 1.77 0.041 15. BD ( 1) C 11 - H 20 /158. BD*( 1) C 2 - H 4 0.60 0.98 0.022 15. BD ( 1) C 11 - H 20 /163. BD*( 1) C 10 - C 11 1.07 1.07 0.030 15. BD ( 1) C 11 - H 20 /165. BD*( 1) C 10 - C 15 3.73 1.07 0.056 15. BD ( 1) C 11 - H 20 /166. BD*( 1) C 11 - C 12 0.65 1.07 0.024 15. BD ( 1) C 11 - H 20 /168. BD*( 1) C 12 - C 13 3.03 1.07 0.051 16. BD ( 1) C 12 - C 13 / 88. RY*( 1) C 11 0.84 1.92 0.036 16. BD ( 1) C 12 - C 13 / 89. RY*( 2) C 11 1.04 1.57 0.036 16. BD ( 1) C 12 - C 13 /118. RY*( 1) C 14 0.65 1.92 0.032 16. BD ( 1) C 12 - C 13 /119. RY*( 2) C 14 1.36 1.38 0.039 16. BD ( 1) C 12 - C 13 /166. BD*( 1) C 11 - C 12 1.95 1.22 0.044 16. BD ( 1) C 12 - C 13 /167. BD*( 1) C 11 - H 20 2.15 1.14 0.044 16. BD ( 1) C 12 - C 13 /170. BD*( 1) C 12 - H 19 0.90 1.14 0.029 16. BD ( 1) C 12 - C 13 /171. BD*( 1) C 13 - C 14 1.85 1.21 0.042 16. BD ( 1) C 12 - C 13 /172. BD*( 1) C 13 - H 18 0.90 1.14 0.029 16. BD ( 1) C 12 - C 13 /175. BD*( 1) C 14 - H 17 2.04 1.14 0.043 17. BD ( 2) C 12 - C 13 / 91. RY*( 4) C 11 1.42 1.07 0.038 17. BD ( 2) C 12 - C 13 /121. RY*( 4) C 14 1.35 1.00 0.036 17. BD ( 2) C 12 - C 13 /164. BD*( 2) C 10 - C 11 18.89 0.27 0.064 17. BD ( 2) C 12 - C 13 /174. BD*( 2) C 14 - C 15 19.38 0.27 0.065 18. BD ( 1) C 12 - H 19 / 88. RY*( 1) C 11 1.01 1.77 0.038 18. BD ( 1) C 12 - H 19 /108. RY*( 1) C 13 1.07 1.78 0.039 18. BD ( 1) C 12 - H 19 /163. BD*( 1) C 10 - C 11 3.42 1.06 0.054 18. BD ( 1) C 12 - H 19 /166. BD*( 1) C 11 - C 12 0.61 1.07 0.023 18. BD ( 1) C 12 - H 19 /168. BD*( 1) C 12 - C 13 0.56 1.06 0.022 18. BD ( 1) C 12 - H 19 /171. BD*( 1) C 13 - C 14 3.23 1.06 0.052 19. BD ( 1) C 13 - C 14 / 98. RY*( 1) C 12 0.65 1.92 0.032 19. BD ( 1) C 13 - C 14 / 99. RY*( 2) C 12 1.36 1.39 0.039 19. BD ( 1) C 13 - C 14 /128. RY*( 1) C 15 0.55 1.92 0.029 19. BD ( 1) C 13 - C 14 /129. RY*( 2) C 15 1.45 1.45 0.041 19. BD ( 1) C 13 - C 14 /168. BD*( 1) C 12 - C 13 1.85 1.21 0.042 19. BD ( 1) C 13 - C 14 /170. BD*( 1) C 12 - H 19 2.05 1.14 0.043 19. BD ( 1) C 13 - C 14 /172. BD*( 1) C 13 - H 18 0.90 1.14 0.029 19. BD ( 1) C 13 - C 14 /173. BD*( 1) C 14 - C 15 1.93 1.22 0.043 19. BD ( 1) C 13 - C 14 /175. BD*( 1) C 14 - H 17 0.90 1.14 0.029 19. BD ( 1) C 13 - C 14 /176. BD*( 1) C 15 - H 16 2.11 1.14 0.044 20. BD ( 1) C 13 - H 18 / 98. RY*( 1) C 12 1.08 1.77 0.039 20. BD ( 1) C 13 - H 18 /118. RY*( 1) C 14 1.08 1.77 0.039 20. BD ( 1) C 13 - H 18 /166. BD*( 1) C 11 - C 12 3.24 1.07 0.053 20. BD ( 1) C 13 - H 18 /168. BD*( 1) C 12 - C 13 0.56 1.06 0.022 20. BD ( 1) C 13 - H 18 /171. BD*( 1) C 13 - C 14 0.56 1.06 0.022 20. BD ( 1) C 13 - H 18 /173. BD*( 1) C 14 - C 15 3.24 1.06 0.052 21. BD ( 1) C 14 - C 15 / 78. RY*( 1) C 10 1.76 1.90 0.052 21. BD ( 1) C 14 - C 15 / 79. RY*( 2) C 10 0.63 1.78 0.030 21. BD ( 1) C 14 - C 15 /108. RY*( 1) C 13 0.64 1.93 0.031 21. BD ( 1) C 14 - C 15 /109. RY*( 2) C 13 1.30 1.38 0.038 21. BD ( 1) C 14 - C 15 /155. BD*( 1) C 1 - C 10 3.28 1.05 0.053 21. BD ( 1) C 14 - C 15 /165. BD*( 1) C 10 - C 15 2.54 1.22 0.050 21. BD ( 1) C 14 - C 15 /171. BD*( 1) C 13 - C 14 1.86 1.21 0.042 21. BD ( 1) C 14 - C 15 /172. BD*( 1) C 13 - H 18 2.02 1.14 0.043 21. BD ( 1) C 14 - C 15 /175. BD*( 1) C 14 - H 17 0.88 1.14 0.028 21. BD ( 1) C 14 - C 15 /176. BD*( 1) C 15 - H 16 1.02 1.14 0.030 22. BD ( 2) C 14 - C 15 /111. RY*( 4) C 13 1.23 0.97 0.034 22. BD ( 2) C 14 - C 15 /164. BD*( 2) C 10 - C 11 20.39 0.27 0.066 22. BD ( 2) C 14 - C 15 /169. BD*( 2) C 12 - C 13 19.38 0.27 0.064 23. BD ( 1) C 14 - H 17 /108. RY*( 1) C 13 1.06 1.78 0.039 23. BD ( 1) C 14 - H 17 /128. RY*( 1) C 15 0.97 1.77 0.037 23. BD ( 1) C 14 - H 17 /165. BD*( 1) C 10 - C 15 3.33 1.07 0.053 23. BD ( 1) C 14 - H 17 /168. BD*( 1) C 12 - C 13 3.24 1.06 0.052 23. BD ( 1) C 14 - H 17 /171. BD*( 1) C 13 - C 14 0.56 1.06 0.022 23. BD ( 1) C 14 - H 17 /173. BD*( 1) C 14 - C 15 0.58 1.06 0.022 24. BD ( 1) C 15 - H 16 / 78. RY*( 1) C 10 1.30 1.75 0.043 24. BD ( 1) C 15 - H 16 /118. RY*( 1) C 14 1.09 1.77 0.039 24. BD ( 1) C 15 - H 16 /163. BD*( 1) C 10 - C 11 3.95 1.06 0.058 24. BD ( 1) C 15 - H 16 /165. BD*( 1) C 10 - C 15 0.92 1.07 0.028 24. BD ( 1) C 15 - H 16 /171. BD*( 1) C 13 - C 14 3.08 1.06 0.051 24. BD ( 1) C 15 - H 16 /173. BD*( 1) C 14 - C 15 0.63 1.06 0.023 25. CR ( 1) C 1 / 54. RY*( 3) C 2 0.85 11.26 0.087 25. CR ( 1) C 1 / 67. RY*( 3) C 6 0.77 11.21 0.083 25. CR ( 1) C 1 / 78. RY*( 1) C 10 1.00 11.36 0.095 25. CR ( 1) C 1 /156. BD*( 1) C 1 -Cl 21 1.64 10.28 0.117 25. CR ( 1) C 1 /163. BD*( 1) C 10 - C 11 0.52 10.67 0.067 25. CR ( 1) C 1 /165. BD*( 1) C 10 - C 15 0.53 10.67 0.068 26. CR ( 1) C 2 / 42. RY*( 1) C 1 1.65 10.94 0.120 27. CR ( 1) C 6 / 42. RY*( 1) C 1 0.61 10.94 0.073 27. CR ( 1) C 6 / 43. RY*( 2) C 1 1.16 10.88 0.100 28. CR ( 1) C 10 / 43. RY*( 2) C 1 1.43 10.89 0.111 28. CR ( 1) C 10 / 89. RY*( 2) C 11 1.30 10.96 0.107 28. CR ( 1) C 10 /129. RY*( 2) C 15 1.52 10.84 0.114 28. CR ( 1) C 10 /166. BD*( 1) C 11 - C 12 0.60 10.61 0.072 28. CR ( 1) C 10 /167. BD*( 1) C 11 - H 20 0.63 10.52 0.073 28. CR ( 1) C 10 /173. BD*( 1) C 14 - C 15 0.58 10.60 0.070 28. CR ( 1) C 10 /176. BD*( 1) C 15 - H 16 0.59 10.53 0.070 29. CR ( 1) C 11 / 78. RY*( 1) C 10 1.26 11.29 0.106 29. CR ( 1) C 11 / 79. RY*( 2) C 10 1.03 11.16 0.096 29. CR ( 1) C 11 / 99. RY*( 2) C 12 1.60 10.77 0.117 29. CR ( 1) C 11 /142. RY*( 1) H 20 0.52 10.71 0.066 29. CR ( 1) C 11 /155. BD*( 1) C 1 - C 10 0.92 10.43 0.088 29. CR ( 1) C 11 /165. BD*( 1) C 10 - C 15 0.89 10.60 0.087 29. CR ( 1) C 11 /168. BD*( 1) C 12 - C 13 0.63 10.60 0.073 29. CR ( 1) C 11 /170. BD*( 1) C 12 - H 19 0.58 10.52 0.070 30. CR ( 1) C 12 / 89. RY*( 2) C 11 1.28 10.96 0.106 30. CR ( 1) C 12 / 92. RY*( 5) C 11 0.59 11.09 0.072 30. CR ( 1) C 12 /109. RY*( 2) C 13 1.52 10.77 0.114 30. CR ( 1) C 12 /163. BD*( 1) C 10 - C 11 0.73 10.60 0.079 30. CR ( 1) C 12 /167. BD*( 1) C 11 - H 20 0.65 10.52 0.074 30. CR ( 1) C 12 /171. BD*( 1) C 13 - C 14 0.64 10.60 0.074 30. CR ( 1) C 12 /172. BD*( 1) C 13 - H 18 0.60 10.53 0.071 31. CR ( 1) C 13 / 99. RY*( 2) C 12 1.42 10.77 0.111 31. CR ( 1) C 13 /119. RY*( 2) C 14 1.45 10.77 0.112 31. CR ( 1) C 13 /166. BD*( 1) C 11 - C 12 0.65 10.61 0.074 31. CR ( 1) C 13 /170. BD*( 1) C 12 - H 19 0.60 10.53 0.071 31. CR ( 1) C 13 /173. BD*( 1) C 14 - C 15 0.64 10.60 0.074 31. CR ( 1) C 13 /175. BD*( 1) C 14 - H 17 0.60 10.53 0.071 32. CR ( 1) C 14 /109. RY*( 2) C 13 1.52 10.77 0.114 32. CR ( 1) C 14 /129. RY*( 2) C 15 1.07 10.84 0.096 32. CR ( 1) C 14 /132. RY*( 5) C 15 0.60 11.13 0.073 32. CR ( 1) C 14 /165. BD*( 1) C 10 - C 15 0.71 10.61 0.078 32. CR ( 1) C 14 /168. BD*( 1) C 12 - C 13 0.64 10.60 0.074 32. CR ( 1) C 14 /172. BD*( 1) C 13 - H 18 0.60 10.53 0.071 32. CR ( 1) C 14 /176. BD*( 1) C 15 - H 16 0.63 10.53 0.073 33. CR ( 1) C 15 / 79. RY*( 2) C 10 2.14 11.16 0.138 33. CR ( 1) C 15 /119. RY*( 2) C 14 1.58 10.77 0.117 33. CR ( 1) C 15 /155. BD*( 1) C 1 - C 10 0.85 10.43 0.085 33. CR ( 1) C 15 /163. BD*( 1) C 10 - C 11 0.90 10.60 0.088 33. CR ( 1) C 15 /171. BD*( 1) C 13 - C 14 0.63 10.60 0.073 33. CR ( 1) C 15 /175. BD*( 1) C 14 - H 17 0.58 10.53 0.070 35. CR ( 2)Cl 21 / 42. RY*( 1) C 1 0.51 11.44 0.068 35. CR ( 2)Cl 21 / 44. RY*( 3) C 1 2.02 11.44 0.136 39. LP ( 1)Cl 21 / 42. RY*( 1) C 1 1.03 1.81 0.039 39. LP ( 1)Cl 21 / 44. RY*( 3) C 1 3.80 1.80 0.074 40. LP ( 2)Cl 21 / 42. RY*( 1) C 1 0.88 1.19 0.029 40. LP ( 2)Cl 21 /153. BD*( 1) C 1 - C 2 2.07 0.66 0.033 40. LP ( 2)Cl 21 /154. BD*( 1) C 1 - C 6 4.43 0.65 0.048 40. LP ( 2)Cl 21 /155. BD*( 1) C 1 - C 10 0.50 0.68 0.017 40. LP ( 2)Cl 21 /161. BD*( 1) C 6 - H 8 1.09 0.76 0.026 41. LP ( 3)Cl 21 / 43. RY*( 2) C 1 0.82 1.13 0.027 41. LP ( 3)Cl 21 /153. BD*( 1) C 1 - C 2 2.50 0.66 0.036 41. LP ( 3)Cl 21 /155. BD*( 1) C 1 - C 10 4.50 0.68 0.050 41. LP ( 3)Cl 21 /159. BD*( 1) C 2 - H 5 0.65 0.75 0.020 41. LP ( 3)Cl 21 /164. BD*( 2) C 10 - C 11 0.95 0.33 0.017 164. BD*( 2) C 10 - C 11 / 80. RY*( 3) C 10 0.57 0.74 0.044 164. BD*( 2) C 10 - C 11 / 90. RY*( 3) C 11 0.61 1.79 0.071 164. BD*( 2) C 10 - C 11 / 91. RY*( 4) C 11 1.11 0.80 0.064 164. BD*( 2) C 10 - C 11 /154. BD*( 1) C 1 - C 6 0.98 0.32 0.036 164. BD*( 2) C 10 - C 11 /156. BD*( 1) C 1 -Cl 21 3.60 0.12 0.041 169. BD*( 2) C 12 - C 13 /101. RY*( 4) C 12 2.12 0.75 0.088 169. BD*( 2) C 12 - C 13 /111. RY*( 4) C 13 1.67 0.70 0.076 174. BD*( 2) C 14 - C 15 /121. RY*( 4) C 14 1.40 0.73 0.072 174. BD*( 2) C 14 - C 15 /131. RY*( 4) C 15 1.80 0.93 0.092 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H11Cl) 1. BD ( 1) C 1 - C 2 1.98320 -0.61112 165(v),160(v),155(g),79(v) 154(g),158(g),65(v),144(v) 157(g),66(v) 2. BD ( 1) C 1 - C 6 1.97810 -0.61002 164(v),157(v),163(v),155(g) 80(v),52(v),153(g),143(v) 160(g),162(g) 3. BD ( 1) C 1 - C 10 1.97352 -0.62133 173(v),165(g),163(g),166(v) 162(v),128(v),158(v),88(v) 154(g),153(g),53(v),66(v) 144(v) 4. BD ( 1) C 1 -Cl 21 1.98001 -0.70172 164(v),159(v),161(v),163(v) 65(v),80(v) 5. BD ( 1) C 2 - H 3 1.98873 -0.50469 154(v) 6. BD ( 1) C 2 - H 4 1.98932 -0.50336 155(v),42(v) 7. BD ( 1) C 2 - H 5 1.98198 -0.50916 156(v) 8. BD ( 1) C 6 - H 7 1.98860 -0.50346 153(v),43(v) 9. BD ( 1) C 6 - H 8 1.98204 -0.50508 156(v),42(v) 10. BD ( 1) C 6 - H 9 1.98845 -0.50207 155(v),44(v) 11. BD ( 1) C 10 - C 11 1.97637 -0.67542 165(g),166(g),155(g),170(v) 176(v),99(v),167(g),156(v) 98(v),42(v),154(v) 12. BD ( 2) C 10 - C 11 1.66480 -0.24037 169(v),174(v),156(v),154(v) 130(v),101(v),100(v) 13. BD ( 1) C 10 - C 15 1.97821 -0.67494 163(g),173(g),167(v),175(v) 155(g),119(v),42(v),176(g) 153(v),118(v),89(v) 14. BD ( 1) C 11 - C 12 1.98142 -0.67128 155(v),163(g),79(v),172(v) 168(g),109(v),167(g),170(g) 108(v) 15. BD ( 1) C 11 - H 20 1.98204 -0.52285 165(v),168(v),78(v),98(v) 163(g),166(g),158(r) 16. BD ( 1) C 12 - C 13 1.98340 -0.67110 167(v),175(v),166(g),171(g) 119(v),89(v),170(g),172(g) 88(v),118(v) 17. BD ( 2) C 12 - C 13 1.66703 -0.23856 174(v),164(v),91(v),121(v) 18. BD ( 1) C 12 - H 19 1.98471 -0.52010 163(v),171(v),108(v),88(v) 166(g),168(g) 19. BD ( 1) C 13 - C 14 1.98345 -0.67153 176(v),170(v),173(g),168(g) 129(v),99(v),175(g),172(g) 98(v),128(v) 20. BD ( 1) C 13 - H 18 1.98468 -0.51944 173(v),166(v),118(v),98(v) 168(g),171(g) 21. BD ( 1) C 14 - C 15 1.98185 -0.67043 155(v),165(g),172(v),171(g) 78(v),109(v),176(g),175(g) 108(v),79(v) 22. BD ( 2) C 14 - C 15 1.66729 -0.23844 164(v),169(v),111(v) 23. BD ( 1) C 14 - H 17 1.98481 -0.51969 165(v),168(v),108(v),128(v) 173(g),171(g) 24. BD ( 1) C 15 - H 16 1.98288 -0.51948 163(v),171(v),78(v),118(v) 165(g),173(g) 25. CR ( 1) C 1 1.99888 -10.12655 156(g),78(v),54(v),67(v) 165(v),163(v) 26. CR ( 1) C 2 1.99934 -10.04861 42(v) 27. CR ( 1) C 6 1.99932 -10.04942 43(v),42(v) 28. CR ( 1) C 10 1.99899 -10.05656 129(v),43(v),89(v),167(v) 166(v),176(v),173(v) 29. CR ( 1) C 11 1.99906 -10.05260 99(v),78(v),79(v),155(v) 165(v),168(v),170(v),142(v) 30. CR ( 1) C 12 1.99915 -10.05906 109(v),89(v),163(v),167(v) 171(v),172(v),92(v) 31. CR ( 1) C 13 1.99915 -10.05886 119(v),99(v),166(v),173(v) 170(v),175(v) 32. CR ( 1) C 14 1.99916 -10.05954 109(v),129(v),165(v),168(v) 176(v),172(v),132(v) 33. CR ( 1) C 15 1.99907 -10.05320 79(v),119(v),163(v),155(v) 171(v),175(v) 34. CR ( 1)Cl 21 2.00000 -100.07418 35. CR ( 2)Cl 21 1.99977 -10.55423 44(v),42(v) 36. CR ( 3)Cl 21 1.99997 -7.19503 37. CR ( 4)Cl 21 1.99996 -7.19606 38. CR ( 5)Cl 21 1.99995 -7.19698 39. LP ( 1)Cl 21 1.99245 -0.91841 44(v),42(v) 40. LP ( 2)Cl 21 1.96730 -0.30392 154(v),153(v),161(r),42(v) 41. LP ( 3)Cl 21 1.96408 -0.30368 155(v),153(v),164(r),43(v) 159(r) 42. RY*( 1) C 1 0.00775 0.89052 43. RY*( 2) C 1 0.00545 0.83013 44. RY*( 3) C 1 0.00524 0.88173 45. RY*( 4) C 1 0.00097 1.93152 46. RY*( 5) C 1 0.00064 2.00096 47. RY*( 6) C 1 0.00053 2.08998 48. RY*( 7) C 1 0.00049 2.23657 49. RY*( 8) C 1 0.00037 1.97614 50. RY*( 9) C 1 0.00020 1.69070 51. RY*( 10) C 1 0.00001 4.26386 52. RY*( 1) C 2 0.00265 0.81435 53. RY*( 2) C 2 0.00238 0.92042 54. RY*( 3) C 2 0.00100 1.13765 55. RY*( 4) C 2 0.00020 1.40876 56. RY*( 5) C 2 0.00011 1.78949 57. RY*( 6) C 2 0.00004 1.93774 58. RY*( 7) C 2 0.00003 2.19861 59. RY*( 8) C 2 0.00003 2.01882 60. RY*( 9) C 2 0.00001 1.92742 61. RY*( 10) C 2 0.00000 3.82926 62. RY*( 1) H 3 0.00124 0.69707 63. RY*( 1) H 4 0.00109 0.64762 64. RY*( 1) H 5 0.00101 0.70216 65. RY*( 1) C 6 0.00280 0.76161 66. RY*( 2) C 6 0.00229 0.86183 67. RY*( 3) C 6 0.00100 1.08038 68. RY*( 4) C 6 0.00017 1.51268 69. RY*( 5) C 6 0.00014 1.61159 70. RY*( 6) C 6 0.00008 1.98743 71. RY*( 7) C 6 0.00002 2.22579 72. RY*( 8) C 6 0.00000 3.94209 73. RY*( 9) C 6 0.00001 1.89390 74. RY*( 10) C 6 0.00000 1.93597 75. RY*( 1) H 7 0.00093 0.69409 76. RY*( 1) H 8 0.00089 0.65490 77. RY*( 1) H 9 0.00125 0.65436 78. RY*( 1) C 10 0.00539 1.23397 79. RY*( 2) C 10 0.00488 1.10920 80. RY*( 3) C 10 0.00315 0.77311 81. RY*( 4) C 10 0.00138 1.08555 82. RY*( 5) C 10 0.00069 1.91712 83. RY*( 6) C 10 0.00021 2.18964 84. RY*( 7) C 10 0.00013 2.11837 85. RY*( 8) C 10 0.00008 2.24453 86. RY*( 9) C 10 0.00006 3.11406 87. RY*( 10) C 10 0.00002 3.44889 88. RY*( 1) C 11 0.00442 1.24911 89. RY*( 2) C 11 0.00253 0.89954 90. RY*( 3) C 11 0.00063 1.81999 91. RY*( 4) C 11 0.00042 0.83176 92. RY*( 5) C 11 0.00028 1.03568 93. RY*( 6) C 11 0.00008 2.42823 94. RY*( 7) C 11 0.00004 3.34092 95. RY*( 8) C 11 0.00003 2.24151 96. RY*( 9) C 11 0.00001 1.76389 97. RY*( 10) C 11 0.00001 3.03144 98. RY*( 1) C 12 0.00485 1.25108 99. RY*( 2) C 12 0.00273 0.71353 100. RY*( 3) C 12 0.00060 1.87714 101. RY*( 4) C 12 0.00037 0.77520 102. RY*( 5) C 12 0.00026 1.15287 103. RY*( 6) C 12 0.00009 2.30762 104. RY*( 7) C 12 0.00004 3.36702 105. RY*( 8) C 12 0.00000 1.76484 106. RY*( 9) C 12 0.00001 2.12767 107. RY*( 10) C 12 0.00001 2.98062 108. RY*( 1) C 13 0.00457 1.25664 109. RY*( 2) C 13 0.00251 0.71425 110. RY*( 3) C 13 0.00058 1.91933 111. RY*( 4) C 13 0.00039 0.72946 112. RY*( 5) C 13 0.00020 1.07513 113. RY*( 6) C 13 0.00009 2.32864 114. RY*( 7) C 13 0.00004 3.44011 115. RY*( 8) C 13 0.00001 2.10366 116. RY*( 9) C 13 0.00000 1.70927 117. RY*( 10) C 13 0.00001 3.00993 118. RY*( 1) C 14 0.00475 1.25130 119. RY*( 2) C 14 0.00276 0.71369 120. RY*( 3) C 14 0.00062 1.89257 121. RY*( 4) C 14 0.00036 0.76176 122. RY*( 5) C 14 0.00024 1.11206 123. RY*( 6) C 14 0.00009 2.32301 124. RY*( 7) C 14 0.00004 3.37195 125. RY*( 8) C 14 0.00000 1.73548 126. RY*( 9) C 14 0.00001 2.12574 127. RY*( 10) C 14 0.00001 3.01532 128. RY*( 1) C 15 0.00480 1.25061 129. RY*( 2) C 15 0.00286 0.78332 130. RY*( 3) C 15 0.00061 1.66550 131. RY*( 4) C 15 0.00045 0.95918 132. RY*( 5) C 15 0.00029 1.07370 133. RY*( 6) C 15 0.00008 2.40172 134. RY*( 7) C 15 0.00004 3.20211 135. RY*( 8) C 15 0.00002 1.88030 136. RY*( 9) C 15 0.00003 2.33784 137. RY*( 10) C 15 0.00001 2.98243 138. RY*( 1) H 16 0.00112 0.61114 139. RY*( 1) H 17 0.00079 0.56348 140. RY*( 1) H 18 0.00076 0.56402 141. RY*( 1) H 19 0.00079 0.56270 142. RY*( 1) H 20 0.00095 0.65729 143. RY*( 1)Cl 21 0.00283 0.69407 144. RY*( 2)Cl 21 0.00268 0.69160 145. RY*( 3)Cl 21 0.00117 0.56746 146. RY*( 4)Cl 21 0.00011 0.91064 147. RY*( 5)Cl 21 0.00008 1.08652 148. RY*( 6)Cl 21 0.00005 0.92003 149. RY*( 7)Cl 21 0.00004 0.79545 150. RY*( 8)Cl 21 0.00000 4.24720 151. RY*( 9)Cl 21 0.00001 0.85752 152. RY*( 10)Cl 21 0.00000 0.74171 153. BD*( 1) C 1 - C 2 0.02624 0.35239 154. BD*( 1) C 1 - C 6 0.02908 0.34969 155. BD*( 1) C 1 - C 10 0.04423 0.37992 156. BD*( 1) C 1 -Cl 21 0.04999 0.14867 157. BD*( 1) C 2 - H 3 0.00643 0.45191 158. BD*( 1) C 2 - H 4 0.00655 0.46190 159. BD*( 1) C 2 - H 5 0.00892 0.44349 160. BD*( 1) C 6 - H 7 0.00617 0.45927 161. BD*( 1) C 6 - H 8 0.00820 0.45275 162. BD*( 1) C 6 - H 9 0.00717 0.45777 163. BD*( 1) C 10 - C 11 0.02112 0.54488 164. BD*( 2) C 10 - C 11 0.34866 0.03124 174(v),169(v),156(v),91(g) 154(v),90(g),80(g) 165. BD*( 1) C 10 - C 15 0.02060 0.54561 166. BD*( 1) C 11 - C 12 0.01332 0.54898 167. BD*( 1) C 11 - H 20 0.01226 0.46579 168. BD*( 1) C 12 - C 13 0.01356 0.54289 169. BD*( 2) C 12 - C 13 0.32611 0.02851 174(v),164(v),101(g),111(g) 170. BD*( 1) C 12 - H 19 0.01029 0.47195 171. BD*( 1) C 13 - C 14 0.01357 0.54286 172. BD*( 1) C 13 - H 18 0.01043 0.47334 173. BD*( 1) C 14 - C 15 0.01286 0.54523 174. BD*( 2) C 14 - C 15 0.31755 0.02923 169(v),164(v),131(g),121(g) 175. BD*( 1) C 14 - H 17 0.01029 0.47298 176. BD*( 1) C 15 - H 16 0.01161 0.47066 ------------------------------- Total Lewis 80.55247 ( 98.2347%) Valence non-Lewis 1.33523 ( 1.6283%) Rydberg non-Lewis 0.11230 ( 0.1370%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C9H11Cl1\AVANAARTSEN\11-Mar-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\(1-chloro-1-methyl-ethyl)benzene\\0,1\C\C,1,1.54\H,2,1.09,1,109.47 122063\H,2,1.09,1,109.47122063,3,120.,0\H,2,1.09,1,109.47122063,3,-120 .,0\C,1,1.54,2,109.47122063,3,180.,0\H,6,1.09,1,109.47122063,2,-180.,0 \H,6,1.09,1,109.47122063,2,-60.,0\H,6,1.09,1,109.47122063,2,60.,0\C,1, 1.54,2,109.47122063,3,60.,0\C,10,1.4245,1,120.,2,0.,0\C,11,1.4245,10,1 20.,1,180.,0\C,12,1.4245,11,120.,10,0.,0\C,13,1.4245,12,120.,11,0.,0\C ,10,1.4245,11,120.,12,-0.00000085,0\H,15,1.09,10,120.,11,-180.,0\H,14, 1.09,15,120.,10,-180.,0\H,13,1.09,14,120.,15,-179.9999981,0\H,12,1.09, 11,120.,10,-179.9999988,0\H,11,1.09,10,120.,15,179.9999988,0\Cl,1,1.76 ,2,109.47122063,3,-60.,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-809.7 781558\RMSD=4.436e-09\Dipole=-0.3572717,-0.637928,0.2188903\Quadrupole =-0.8298207,-2.2963408,3.1261614,-3.0054448,-0.4750306,0.4587439\PG=C0 1 [X(C9H11Cl1)]\\@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 2 minutes 50.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 50.7 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 14:58:33 2019.