Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608912/Gau-5154.inp" -scrdir="/scratch/webmo-5066/608912/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5155. 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 3-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; ------------------------------ 4-(2-chloropropan-2-yl)aniline ------------------------------ 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 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 14 B16 13 A15 12 D14 0 N 13 B17 14 A16 15 D15 0 H 18 B18 13 A17 14 D16 0 H 18 B19 13 A18 14 D17 0 H 12 B20 13 A19 14 D18 0 H 11 B21 12 A20 13 D19 0 Cl 1 B22 2 A21 3 D20 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 1.52 B18 1.07 B19 1.07 B20 1.09 B21 1.09 B22 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 120. A20 120. A21 109.47122 D1 120. D2 -120. D3 -180. D4 -180. D5 -60. D6 60. D7 60. D8 127.65076 D9 -180. D10 0. D11 0. D12 0. D13 -180. D14 180. D15 180. D16 180. D17 0. D18 -180. D19 180. D20 -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 0.090241 -2.109788 -1.461226 12 6 0 0.761756 -3.272888 -1.936059 13 6 0 2.068994 -3.583604 -1.463000 14 6 0 2.704717 -2.731220 -0.515108 15 6 0 2.033201 -1.568121 -0.040274 16 1 0 2.519643 -0.915893 0.685035 17 1 0 3.704990 -2.968974 -0.153132 18 7 0 2.785529 -4.824678 -1.969667 19 1 0 2.308012 -5.464938 -2.681667 20 1 0 3.767449 -5.058070 -1.614333 21 1 0 0.275314 -3.925115 -2.661368 22 1 0 -0.910033 -1.872034 -1.823201 23 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 3.669701 4.080468 4.547942 3.629475 12 C 3.878194 4.834775 5.052072 5.804958 4.695349 13 C 4.389000 5.112823 5.025812 6.165724 5.025812 14 C 3.878194 4.358729 4.015088 5.414887 4.426970 15 C 2.567982 3.014992 2.692159 4.038223 3.274882 16 H 2.767081 2.813970 2.132867 3.734622 3.269081 17 H 4.750285 5.040680 4.495769 6.076104 5.133197 18 N 5.909000 6.584410 6.431776 7.651355 6.431776 19 H 6.510285 7.281136 7.247557 8.328867 7.065073 20 H 6.510285 7.051777 6.742735 8.129123 6.933707 21 H 4.750285 5.756198 6.067047 6.681647 5.538166 22 H 2.767081 3.955224 4.598503 4.655402 3.874076 23 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 2.779925 2.617189 2.726604 3.865884 1.424500 12 C 4.199563 3.965210 4.038264 5.287609 2.467306 13 C 5.112823 5.025812 5.025812 6.165724 2.849000 14 C 4.973655 5.091314 5.033566 5.921125 2.467306 15 C 3.850831 4.128954 4.057533 4.695313 1.424500 16 H 4.248330 4.674275 4.562540 4.906861 2.184034 17 H 5.961404 6.124677 6.039834 6.859221 3.454536 18 N 6.584410 6.431776 6.431776 7.651356 4.369000 19 H 6.978851 6.720528 6.753123 8.065944 4.990781 20 H 7.351064 7.268154 7.237878 8.390067 4.990781 21 H 4.796242 4.416936 4.532263 5.874906 3.454536 22 H 2.348173 1.961250 2.208752 3.397482 2.184034 23 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 N 3.859238 2.550459 1.520000 2.550459 3.859238 19 H 4.202978 2.784228 2.254263 3.510637 4.715683 20 H 4.715683 3.510637 2.254263 2.784228 4.202978 21 H 2.184034 1.090000 2.184034 3.454536 3.939000 22 H 1.090000 2.184034 3.454536 3.939000 3.454536 23 Cl 3.727138 4.899881 5.245063 4.571133 3.282983 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 N 4.732519 2.754786 0.000000 19 H 5.663328 3.817705 1.070000 0.000000 20 H 4.899157 2.550163 1.070000 1.853294 0.000000 21 H 5.029000 4.355242 2.754786 2.550163 3.817705 22 H 4.355242 5.029000 4.732519 4.899157 5.663328 23 Cl 3.163778 5.279044 6.704260 7.362862 7.202291 21 22 23 21 H 0.000000 22 H 2.514500 0.000000 23 Cl 5.776187 3.937705 0.000000 Stoichiometry C9H12ClN Framework group C1[X(C9H12ClN)] Deg. of freedom 63 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 1.680708 0.160749 0.244660 2 6 0 2.139247 -0.499566 1.558177 3 1 0 1.821963 -1.542289 1.570735 4 1 0 3.225721 -0.449490 1.630050 5 1 0 1.694607 0.025717 2.403442 6 6 0 2.128980 1.633955 0.226917 7 1 0 1.804430 2.101320 -0.702780 8 1 0 1.684341 2.159238 1.072183 9 1 0 3.215455 1.684030 0.298791 10 6 0 0.145689 0.090000 0.143113 11 6 0 -0.606566 1.272666 -0.111077 12 6 0 -2.026458 1.207224 -0.205008 13 6 0 -2.694096 -0.040885 -0.044748 14 6 0 -1.941842 -1.223552 0.209443 15 6 0 -0.521949 -1.158109 0.303374 16 1 0 0.053662 -2.063063 0.497876 17 1 0 -2.452705 -2.178581 0.332071 18 7 0 -4.209180 -0.110715 -0.144975 19 1 0 -4.774229 0.777634 -0.335908 20 1 0 -4.710670 -1.048221 -0.024597 21 1 0 -2.602069 2.112178 -0.399510 22 1 0 -0.095702 2.227696 -0.233706 23 17 0 2.398658 -0.687415 -1.120172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406459 0.5244839 0.4895817 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 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 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 193 symmetry adapted cartesian basis functions of A symmetry. There are 193 symmetry adapted basis functions of A symmetry. 193 basis functions, 380 primitive gaussians, 193 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 677.4298290403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 193 RedAO= T EigKep= 5.00D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -865.110758252 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52106 -14.34606 -10.25044 -10.24276 -10.19514 Alpha occ. eigenvalues -- -10.19449 -10.19330 -10.19275 -10.19186 -10.18150 Alpha occ. eigenvalues -- -10.18103 -9.43864 -7.20224 -7.19284 -7.19273 Alpha occ. eigenvalues -- -0.87976 -0.86577 -0.81375 -0.75639 -0.73768 Alpha occ. eigenvalues -- -0.71029 -0.69627 -0.60612 -0.60357 -0.54862 Alpha occ. eigenvalues -- -0.50780 -0.49215 -0.46846 -0.45170 -0.44466 Alpha occ. eigenvalues -- -0.44034 -0.42188 -0.41071 -0.39199 -0.38186 Alpha occ. eigenvalues -- -0.37555 -0.36537 -0.35785 -0.34395 -0.33510 Alpha occ. eigenvalues -- -0.29181 -0.28258 -0.27581 -0.24374 -0.19601 Alpha virt. eigenvalues -- -0.00566 0.00298 0.05736 0.06439 0.09039 Alpha virt. eigenvalues -- 0.11235 0.11474 0.13841 0.14201 0.15080 Alpha virt. eigenvalues -- 0.15474 0.16564 0.18081 0.19541 0.19743 Alpha virt. eigenvalues -- 0.20503 0.22047 0.22667 0.24162 0.25288 Alpha virt. eigenvalues -- 0.31488 0.31919 0.32927 0.34388 0.38626 Alpha virt. eigenvalues -- 0.44797 0.45921 0.46993 0.48786 0.51193 Alpha virt. eigenvalues -- 0.51998 0.53600 0.53756 0.55318 0.55591 Alpha virt. eigenvalues -- 0.57994 0.58678 0.59252 0.60375 0.60940 Alpha virt. eigenvalues -- 0.61472 0.62042 0.64403 0.65991 0.66894 Alpha virt. eigenvalues -- 0.69482 0.69840 0.72930 0.75591 0.76577 Alpha virt. eigenvalues -- 0.77376 0.79618 0.81302 0.82846 0.84809 Alpha virt. eigenvalues -- 0.85706 0.86515 0.87092 0.88640 0.89783 Alpha virt. eigenvalues -- 0.90426 0.90552 0.92220 0.92637 0.93638 Alpha virt. eigenvalues -- 0.95318 0.97827 0.99043 1.00051 1.01503 Alpha virt. eigenvalues -- 1.02429 1.03036 1.07319 1.11087 1.14578 Alpha virt. eigenvalues -- 1.15239 1.18314 1.20570 1.22401 1.24834 Alpha virt. eigenvalues -- 1.28724 1.35990 1.38034 1.41323 1.41457 Alpha virt. eigenvalues -- 1.45087 1.46135 1.48826 1.51166 1.53323 Alpha virt. eigenvalues -- 1.54280 1.65135 1.68805 1.72428 1.75219 Alpha virt. eigenvalues -- 1.77254 1.79298 1.81071 1.82881 1.85713 Alpha virt. eigenvalues -- 1.89211 1.90828 1.94274 1.95779 1.97060 Alpha virt. eigenvalues -- 1.99444 2.01259 2.05911 2.08245 2.08934 Alpha virt. eigenvalues -- 2.11493 2.13200 2.17843 2.22604 2.24512 Alpha virt. eigenvalues -- 2.25604 2.27855 2.28688 2.29011 2.31429 Alpha virt. eigenvalues -- 2.34789 2.35929 2.39120 2.42720 2.49408 Alpha virt. eigenvalues -- 2.53148 2.58827 2.60912 2.62355 2.68751 Alpha virt. eigenvalues -- 2.74771 2.80134 2.80632 2.84080 2.90917 Alpha virt. eigenvalues -- 3.07382 3.33381 3.74829 4.07075 4.11217 Alpha virt. eigenvalues -- 4.14532 4.17865 4.29934 4.31505 4.32792 Alpha virt. eigenvalues -- 4.39462 4.56475 4.71055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.52106 -14.34606 -10.25044 -10.24276 -10.19514 1 1 C 1S -0.00002 -0.00000 0.99343 0.00003 -0.00023 2 2S 0.00003 -0.00001 0.05059 -0.00008 0.00001 3 2PX 0.00003 -0.00000 0.00029 -0.00004 -0.00003 4 2PY -0.00003 -0.00000 -0.00029 -0.00001 -0.00000 5 2PZ -0.00004 -0.00000 -0.00049 -0.00000 -0.00000 6 3S 0.00026 0.00013 -0.02799 0.00148 0.00049 7 3PX 0.00001 -0.00004 0.00215 -0.00056 -0.00045 8 3PY 0.00002 0.00004 -0.00123 0.00012 0.00041 9 3PZ -0.00001 0.00000 -0.00043 -0.00001 -0.00023 10 4XX -0.00004 0.00000 -0.00848 0.00001 0.00003 11 4YY -0.00004 0.00000 -0.00835 -0.00000 0.00005 12 4ZZ -0.00007 -0.00000 -0.00828 -0.00002 -0.00002 13 4XY 0.00001 -0.00000 0.00003 0.00000 -0.00000 14 4XZ 0.00002 0.00000 -0.00003 0.00000 0.00002 15 4YZ -0.00003 -0.00000 0.00002 -0.00000 0.00000 16 2 C 1S -0.00000 0.00000 0.00137 -0.00000 -0.00019 17 2S 0.00002 0.00000 -0.00024 -0.00000 -0.00014 18 2PX 0.00000 -0.00000 -0.00007 -0.00000 0.00011 19 2PY -0.00000 -0.00000 0.00008 -0.00001 0.00002 20 2PZ 0.00002 0.00000 -0.00008 0.00001 -0.00001 21 3S -0.00003 -0.00000 0.00592 -0.00007 0.00072 22 3PX 0.00002 0.00001 -0.00083 0.00003 -0.00064 23 3PY -0.00001 -0.00000 0.00108 -0.00003 -0.00011 24 3PZ 0.00006 -0.00000 -0.00194 0.00001 -0.00016 25 4XX -0.00002 0.00000 -0.00012 0.00001 -0.00006 26 4YY -0.00001 -0.00000 -0.00010 -0.00001 -0.00003 27 4ZZ -0.00003 0.00000 -0.00032 -0.00000 -0.00003 28 4XY -0.00000 0.00000 -0.00001 0.00000 -0.00000 29 4XZ -0.00000 -0.00000 -0.00005 -0.00000 0.00002 30 4YZ 0.00000 0.00000 0.00011 0.00000 0.00000 31 3 H 1S 0.00001 0.00000 -0.00018 0.00000 -0.00008 32 2S -0.00002 -0.00000 -0.00032 -0.00001 -0.00032 33 4 H 1S 0.00001 -0.00000 -0.00018 -0.00000 0.00003 34 2S -0.00005 -0.00000 -0.00032 0.00002 0.00032 35 5 H 1S -0.00000 0.00000 -0.00018 0.00001 -0.00010 36 2S -0.00001 0.00000 -0.00026 0.00001 -0.00007 37 6 C 1S -0.00001 0.00000 0.00135 0.00001 -0.00003 38 2S 0.00000 0.00001 -0.00035 0.00002 -0.00007 39 2PX 0.00000 -0.00000 0.00001 -0.00001 0.00001 40 2PY 0.00002 0.00000 -0.00012 0.00002 0.00001 41 2PZ 0.00001 -0.00000 0.00003 -0.00000 -0.00001 42 3S 0.00003 -0.00006 0.00677 -0.00023 0.00009 43 3PX -0.00001 0.00003 -0.00133 0.00012 -0.00023 44 3PY 0.00007 0.00002 -0.00271 0.00007 -0.00000 45 3PZ 0.00001 0.00000 -0.00002 0.00001 0.00007 46 4XX -0.00002 0.00000 -0.00018 0.00001 0.00002 47 4YY -0.00003 0.00000 -0.00035 -0.00000 -0.00002 48 4ZZ -0.00002 0.00000 -0.00008 -0.00000 -0.00002 49 4XY 0.00000 -0.00000 -0.00003 -0.00001 0.00002 50 4XZ -0.00000 -0.00000 -0.00002 0.00000 -0.00000 51 4YZ -0.00001 0.00000 -0.00001 -0.00000 -0.00001 52 7 H 1S 0.00001 0.00000 -0.00029 0.00002 -0.00001 53 2S -0.00006 0.00000 -0.00019 0.00001 -0.00002 54 8 H 1S -0.00000 0.00000 -0.00028 0.00002 -0.00003 55 2S -0.00003 0.00001 -0.00014 0.00002 -0.00008 56 9 H 1S 0.00001 -0.00000 -0.00016 -0.00000 0.00000 57 2S -0.00004 -0.00001 -0.00010 -0.00001 0.00013 58 10 C 1S -0.00000 -0.00000 0.00170 -0.00012 0.12942 59 2S 0.00002 -0.00002 -0.00023 -0.00028 0.00591 60 2PX -0.00003 0.00001 -0.00023 0.00008 0.00029 61 2PY 0.00001 0.00000 -0.00009 0.00001 0.00027 62 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 63 3S -0.00002 0.00031 0.00636 0.00423 0.00572 64 3PX 0.00002 -0.00028 0.00640 -0.00339 -0.00391 65 3PY -0.00023 -0.00004 0.00240 -0.00027 -0.00220 66 3PZ 0.00005 -0.00002 0.00020 -0.00022 0.00006 67 4XX -0.00003 -0.00000 -0.00026 -0.00003 -0.00140 68 4YY -0.00002 -0.00000 -0.00010 0.00003 -0.00154 69 4ZZ -0.00001 -0.00000 -0.00017 -0.00009 -0.00138 70 4XY 0.00002 -0.00000 -0.00005 -0.00000 -0.00008 71 4XZ 0.00001 -0.00000 0.00002 0.00001 0.00001 72 4YZ 0.00001 -0.00000 -0.00000 -0.00003 0.00003 73 11 C 1S 0.00000 0.00000 -0.00003 0.00007 0.04032 74 2S -0.00001 0.00003 -0.00009 0.00018 0.00201 75 2PX 0.00001 0.00001 -0.00000 0.00005 -0.00004 76 2PY -0.00001 0.00000 0.00004 0.00001 0.00009 77 2PZ -0.00000 -0.00000 0.00000 0.00000 -0.00002 78 3S 0.00016 -0.00060 0.00038 -0.00487 -0.00288 79 3PX 0.00001 0.00026 -0.00233 0.00154 0.00129 80 3PY -0.00010 0.00022 -0.00041 0.00274 0.00147 81 3PZ 0.00003 -0.00002 -0.00018 -0.00034 -0.00013 82 4XX 0.00002 0.00000 -0.00005 0.00006 -0.00037 83 4YY 0.00001 0.00000 0.00006 0.00002 -0.00039 84 4ZZ 0.00000 0.00000 -0.00007 0.00005 -0.00039 85 4XY -0.00001 -0.00001 0.00009 0.00001 0.00001 86 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 87 4YZ -0.00000 0.00000 -0.00001 0.00001 -0.00000 88 12 C 1S 0.00000 -0.00000 -0.00001 0.00412 0.00175 89 2S 0.00001 0.00001 -0.00005 -0.00050 -0.00010 90 2PX -0.00000 -0.00002 -0.00006 0.00010 -0.00003 91 2PY -0.00000 0.00001 0.00004 0.00030 0.00004 92 2PZ 0.00000 -0.00000 -0.00002 -0.00004 -0.00001 93 3S -0.00008 0.00065 -0.00112 0.00934 0.00250 94 3PX -0.00001 0.00046 -0.00082 0.00131 0.00119 95 3PY 0.00005 -0.00040 -0.00046 -0.00488 -0.00118 96 3PZ -0.00002 0.00010 0.00006 0.00091 0.00028 97 4XX -0.00001 -0.00003 -0.00002 -0.00035 -0.00003 98 4YY -0.00000 -0.00001 -0.00000 -0.00034 -0.00003 99 4ZZ 0.00000 -0.00001 -0.00004 -0.00029 -0.00009 100 4XY -0.00000 -0.00002 0.00000 -0.00014 0.00000 101 4XZ -0.00000 0.00000 0.00000 0.00002 0.00000 102 4YZ 0.00000 0.00000 -0.00001 -0.00000 -0.00001 103 13 C 1S -0.00000 0.00001 -0.00005 0.99297 -0.00043 104 2S -0.00000 0.00005 -0.00003 0.04857 0.00004 105 2PX -0.00000 -0.00022 -0.00006 -0.00019 -0.00005 106 2PY 0.00000 -0.00001 0.00002 -0.00002 0.00004 107 2PZ -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 108 3S 0.00000 -0.00081 -0.00007 -0.01900 -0.00297 109 3PX 0.00001 -0.00071 0.00047 -0.00603 -0.00154 110 3PY 0.00006 -0.00003 -0.00057 -0.00023 0.00045 111 3PZ -0.00000 -0.00005 0.00010 -0.00041 -0.00019 112 4XX -0.00000 0.00029 -0.00004 -0.00888 0.00000 113 4YY 0.00000 0.00002 0.00001 -0.00888 0.00001 114 4ZZ 0.00000 0.00001 -0.00003 -0.00911 0.00001 115 4XY 0.00000 0.00001 -0.00001 0.00000 0.00001 116 4XZ -0.00000 0.00002 -0.00000 0.00002 -0.00000 117 4YZ -0.00000 -0.00000 -0.00001 -0.00005 0.00000 118 14 C 1S -0.00000 -0.00000 -0.00003 0.00419 0.09236 119 2S 0.00000 0.00001 -0.00012 -0.00049 0.00399 120 2PX -0.00000 -0.00002 -0.00006 0.00012 -0.00033 121 2PY -0.00000 -0.00001 -0.00004 -0.00029 -0.00005 122 2PZ 0.00000 -0.00000 -0.00000 0.00006 -0.00002 123 3S -0.00005 0.00064 -0.00006 0.00929 0.00656 124 3PX -0.00007 0.00041 0.00062 0.00087 0.00258 125 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0.002053 -0.000035 0.000073 -0.038621 0.352911 -0.040080 23 Cl -0.000664 0.005753 0.000331 -0.076813 0.001909 -0.000172 13 14 15 16 17 18 1 C 0.000356 0.005247 -0.061182 -0.007976 -0.000155 0.000001 2 C -0.000006 0.000339 -0.006541 0.000085 0.000003 -0.000000 3 H -0.000006 0.000093 0.004489 0.004491 0.000007 -0.000000 4 H 0.000000 -0.000001 0.000210 -0.000139 -0.000000 0.000000 5 H -0.000005 -0.000065 -0.000369 -0.000017 -0.000000 -0.000000 6 C -0.000015 -0.000142 0.005461 0.000158 0.000002 -0.000000 7 H -0.000010 -0.000001 -0.000175 0.000004 0.000000 0.000000 8 H -0.000005 -0.000007 -0.000204 -0.000010 0.000000 0.000000 9 H 0.000000 0.000002 -0.000097 -0.000004 -0.000000 -0.000000 10 C -0.025838 -0.025942 0.524886 -0.042546 0.003121 0.000272 11 C -0.019027 -0.039963 -0.039065 0.004599 0.000519 0.003803 12 C 0.530758 -0.044343 -0.041087 0.000463 0.004936 -0.052340 13 C 4.477442 0.527021 -0.019529 0.003001 -0.039446 0.279519 14 C 0.527021 5.000979 0.506772 -0.037014 0.347586 -0.052834 15 C -0.019529 0.506772 4.970242 0.355382 -0.036881 0.003746 16 H 0.003001 -0.037014 0.355382 0.579942 -0.004351 -0.000069 17 H -0.039446 0.347586 -0.036881 -0.004351 0.601757 -0.006719 18 N 0.279519 -0.052834 0.003746 -0.000069 -0.006719 7.054858 19 H -0.018333 0.002798 -0.000081 0.000002 -0.000013 0.310493 20 H -0.018374 -0.002578 -0.000083 -0.000001 0.004632 0.310513 21 H -0.040052 0.004900 0.000510 0.000013 -0.000152 -0.006723 22 H 0.003092 0.000427 0.005161 -0.000153 0.000013 -0.000070 23 Cl 0.000012 -0.000168 -0.004211 0.002706 0.000007 -0.000000 19 20 21 22 23 1 C -0.000000 -0.000000 -0.000161 -0.016476 0.255341 2 C 0.000000 0.000000 0.000002 0.000273 -0.080215 3 H 0.000000 0.000000 0.000000 -0.000006 -0.000479 4 H -0.000000 -0.000000 -0.000000 -0.000007 0.000920 5 H 0.000000 0.000000 0.000000 -0.000056 0.005627 6 C 0.000000 0.000000 0.000014 0.008507 -0.075083 7 H 0.000000 -0.000000 0.000008 0.002053 -0.000664 8 H 0.000000 -0.000000 -0.000002 -0.000035 0.005753 9 H -0.000000 0.000000 -0.000000 0.000073 0.000331 10 C -0.000000 -0.000002 0.003519 -0.038621 -0.076813 11 C -0.000091 -0.000078 -0.036196 0.352911 0.001909 12 C -0.002623 0.002801 0.346681 -0.040080 -0.000172 13 C -0.018333 -0.018374 -0.040052 0.003092 0.000012 14 C 0.002798 -0.002578 0.004900 0.000427 -0.000168 15 C -0.000081 -0.000083 0.000510 0.005161 -0.004211 16 H 0.000002 -0.000001 0.000013 -0.000153 0.002706 17 H -0.000013 0.004632 -0.000152 0.000013 0.000007 18 N 0.310493 0.310513 -0.006723 -0.000070 -0.000000 19 H 0.401223 -0.024733 0.004629 -0.000001 0.000000 20 H -0.024733 0.401157 -0.000012 0.000002 0.000000 21 H 0.004629 -0.000012 0.604323 -0.004652 0.000005 22 H -0.000001 0.000002 -0.004652 0.592954 0.000237 23 Cl 0.000000 0.000000 0.000005 0.000237 17.021810 Mulliken charges: 1 1 C -0.156558 2 C -0.421237 3 H 0.159482 4 H 0.155699 5 H 0.158053 6 C -0.443478 7 H 0.168043 8 H 0.158350 9 H 0.158112 10 C 0.159844 11 C -0.173639 12 C -0.198197 13 C 0.359446 14 C -0.193109 15 C -0.167355 16 H 0.141432 17 H 0.125133 18 N -0.844451 19 H 0.326730 20 H 0.326756 21 H 0.123343 22 H 0.134453 23 Cl -0.056854 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156558 2 C 0.051997 6 C 0.041026 10 C 0.159844 11 C -0.039186 12 C -0.074853 13 C 0.359446 14 C -0.067975 15 C -0.025922 18 N -0.190965 23 Cl -0.056854 Electronic spatial extent (au): = 2389.7727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3858 Y= 0.8171 Z= 1.4381 Tot= 2.9031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.0446 YY= -66.6737 ZZ= -77.3505 XY= 2.5425 XZ= 4.4220 YZ= -2.2535 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6450 YY= 2.0159 ZZ= -8.6609 XY= 2.5425 XZ= 4.4220 YZ= -2.2535 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -80.9381 YYY= -3.6279 ZZZ= -3.3357 XYY= -14.1443 XXY= 1.8416 XXZ= 0.7913 XZZ= 9.5548 YZZ= -0.1444 YYZ= -1.3305 XYZ= 3.5173 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.4053 YYYY= -508.7718 ZZZZ= -318.9107 XXXY= 15.8489 XXXZ= 38.0624 YYYX= -0.4926 YYYZ= -6.0247 ZZZX= -12.1271 ZZZY= 8.7106 XXYY= -411.0723 XXZZ= -470.4769 YYZZ= -143.2259 XXYZ= -15.4008 YYXZ= -1.3328 ZZXY= -4.4759 N-N= 6.774298290403D+02 E-N=-3.386190161354D+03 KE= 8.590585325741D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.521060 136.906858 2 O -14.346056 21.962792 3 O -10.250437 15.893367 4 O -10.242756 15.887888 5 O -10.195142 15.880645 6 O -10.194486 15.880208 7 O -10.193297 15.886058 8 O -10.192753 15.883341 9 O -10.191860 15.883167 10 O -10.181500 15.881743 11 O -10.181030 15.881590 12 O -9.438642 21.545720 13 O -7.202236 20.529009 14 O -7.192841 20.550136 15 O -7.192729 20.551451 16 O -0.879764 1.861666 17 O -0.865774 1.798192 18 O -0.813753 1.787586 19 O -0.756395 2.089160 20 O -0.737676 1.558491 21 O -0.710291 1.639200 22 O -0.696270 1.355619 23 O -0.606116 1.560265 24 O -0.603575 1.447323 25 O -0.548618 1.510734 26 O -0.507804 1.179647 27 O -0.492150 1.274199 28 O -0.468462 1.440410 29 O -0.451699 1.223154 30 O -0.444664 1.223129 31 O -0.440343 1.279701 32 O -0.421880 1.196018 33 O -0.410714 1.237536 34 O -0.391987 1.222452 35 O -0.381857 1.391797 36 O -0.375546 1.352564 37 O -0.365374 1.242203 38 O -0.357853 1.223551 39 O -0.343946 1.574162 40 O -0.335101 1.469133 41 O -0.291811 1.698539 42 O -0.282578 2.218711 43 O -0.275809 1.821833 44 O -0.243743 1.125136 45 O -0.196008 1.523182 46 V -0.005660 1.346151 47 V 0.002983 1.652484 48 V 0.057363 1.314917 49 V 0.064388 1.859723 50 V 0.090395 1.103673 51 V 0.112352 1.065824 52 V 0.114738 1.024338 53 V 0.138411 1.092677 54 V 0.142007 1.112834 55 V 0.150796 1.393013 56 V 0.154737 1.270306 57 V 0.165641 1.312874 58 V 0.180810 1.151796 59 V 0.195405 1.036747 60 V 0.197432 1.369005 61 V 0.205033 1.436266 62 V 0.220467 1.702659 63 V 0.226672 1.640190 64 V 0.241624 1.928175 65 V 0.252876 1.432295 66 V 0.314878 1.687771 67 V 0.319188 1.719013 68 V 0.329269 1.658735 69 V 0.343881 1.858547 70 V 0.386257 2.084357 71 V 0.447972 2.592819 72 V 0.459206 2.468480 73 V 0.469932 2.427540 74 V 0.487859 1.950219 75 V 0.511933 2.299708 76 V 0.519979 2.167270 77 V 0.536005 2.173568 78 V 0.537559 1.937161 79 V 0.553179 1.977038 80 V 0.555907 2.109710 81 V 0.579941 2.287314 82 V 0.586783 2.155893 83 V 0.592517 2.368974 84 V 0.603752 2.038266 85 V 0.609395 2.142891 86 V 0.614716 2.260138 87 V 0.620423 1.988889 88 V 0.644026 2.343621 89 V 0.659905 2.138762 90 V 0.668942 2.360161 91 V 0.694817 2.587190 92 V 0.698395 2.570787 93 V 0.729303 2.264066 94 V 0.755913 2.553304 95 V 0.765773 2.333467 96 V 0.773757 2.211144 97 V 0.796184 2.346582 98 V 0.813017 2.726742 99 V 0.828465 2.993637 100 V 0.848095 2.788628 101 V 0.857056 2.774957 102 V 0.865151 2.627760 103 V 0.870923 2.610243 104 V 0.886398 2.526369 105 V 0.897828 2.477392 106 V 0.904264 2.523071 107 V 0.905524 2.603227 108 V 0.922196 2.584476 109 V 0.926371 2.546088 110 V 0.936380 2.324832 111 V 0.953179 2.510482 112 V 0.978269 2.595116 113 V 0.990433 2.646203 114 V 1.000511 2.549402 115 V 1.015026 2.651713 116 V 1.024294 2.501568 117 V 1.030357 2.309003 118 V 1.073192 2.461531 119 V 1.110869 2.675798 120 V 1.145779 2.628605 121 V 1.152395 2.295068 122 V 1.183141 2.487880 123 V 1.205703 2.548742 124 V 1.224005 2.395652 125 V 1.248337 2.630292 126 V 1.287242 2.531583 127 V 1.359902 2.507756 128 V 1.380339 2.652782 129 V 1.413230 2.556152 130 V 1.414569 2.624967 131 V 1.450871 2.586546 132 V 1.461352 2.622705 133 V 1.488259 2.662456 134 V 1.511662 2.675608 135 V 1.533227 2.669549 136 V 1.542803 2.751474 137 V 1.651352 2.882352 138 V 1.688050 2.813616 139 V 1.724275 3.036681 140 V 1.752194 3.233864 141 V 1.772542 3.103468 142 V 1.792975 3.200657 143 V 1.810707 3.049023 144 V 1.828808 3.291076 145 V 1.857132 3.307308 146 V 1.892112 3.201502 147 V 1.908278 3.203038 148 V 1.942742 3.117849 149 V 1.957789 3.486670 150 V 1.970605 3.489008 151 V 1.994445 3.433096 152 V 2.012586 3.543026 153 V 2.059109 3.402033 154 V 2.082448 3.438691 155 V 2.089337 3.366251 156 V 2.114933 3.426218 157 V 2.132002 3.330167 158 V 2.178432 3.539816 159 V 2.226044 3.564141 160 V 2.245121 3.588609 161 V 2.256040 3.592354 162 V 2.278548 3.561906 163 V 2.286876 3.546344 164 V 2.290106 3.624486 165 V 2.314295 3.749913 166 V 2.347889 3.667593 167 V 2.359291 3.654221 168 V 2.391201 3.776921 169 V 2.427202 3.875947 170 V 2.494082 3.835588 171 V 2.531476 4.152604 172 V 2.588266 4.165718 173 V 2.609119 3.981313 174 V 2.623551 4.090739 175 V 2.687505 4.317629 176 V 2.747707 4.474844 177 V 2.801341 4.444521 178 V 2.806321 4.448038 179 V 2.840800 4.547059 180 V 2.909172 4.428206 181 V 3.073821 4.875102 182 V 3.333811 5.149016 183 V 3.748287 9.823715 184 V 4.070749 10.178678 185 V 4.112175 10.146266 186 V 4.145316 10.563138 187 V 4.178646 10.370859 188 V 4.299339 10.451445 189 V 4.315050 12.643999 190 V 4.327920 10.768388 191 V 4.394625 10.947017 192 V 4.564746 10.643853 193 V 4.710552 10.492641 Total kinetic energy from orbitals= 8.590585325741D+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: 4-(2-chloropropan-2-yl)aniline Storage needed: 113550 in NPA, 150123 in NBO ( 104854725 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99889 -10.12017 2 C 1 S Val( 2S) 0.95849 -0.26333 3 C 1 S Ryd( 3S) 0.00089 1.53056 4 C 1 S Ryd( 4S) 0.00003 4.33009 5 C 1 px Val( 2p) 1.04860 -0.11904 6 C 1 px Ryd( 3p) 0.00513 0.72479 7 C 1 py Val( 2p) 1.04412 -0.12963 8 C 1 py Ryd( 3p) 0.00734 0.86299 9 C 1 pz Val( 2p) 0.98075 -0.14734 10 C 1 pz Ryd( 3p) 0.00505 0.81436 11 C 1 dxy Ryd( 3d) 0.00088 2.10058 12 C 1 dxz Ryd( 3d) 0.00145 1.98211 13 C 1 dyz Ryd( 3d) 0.00156 2.06141 14 C 1 dx2y2 Ryd( 3d) 0.00112 2.27848 15 C 1 dz2 Ryd( 3d) 0.00128 2.19227 16 C 2 S Cor( 1S) 1.99933 -10.04400 17 C 2 S Val( 2S) 1.09718 -0.25599 18 C 2 S Ryd( 3S) 0.00071 1.29986 19 C 2 S Ryd( 4S) 0.00002 4.21689 20 C 2 px Val( 2p) 1.23597 -0.08499 21 C 2 px Ryd( 3p) 0.00232 0.71973 22 C 2 py Val( 2p) 1.21810 -0.08396 23 C 2 py Ryd( 3p) 0.00252 0.68742 24 C 2 pz Val( 2p) 1.10734 -0.08283 25 C 2 pz Ryd( 3p) 0.00191 0.57542 26 C 2 dxy Ryd( 3d) 0.00037 1.95968 27 C 2 dxz Ryd( 3d) 0.00047 1.98229 28 C 2 dyz Ryd( 3d) 0.00064 2.08243 29 C 2 dx2y2 Ryd( 3d) 0.00110 2.20729 30 C 2 dz2 Ryd( 3d) 0.00074 2.16064 31 H 3 S Val( 1S) 0.76240 0.09222 32 H 3 S Ryd( 2S) 0.00091 0.71121 33 H 4 S Val( 1S) 0.76017 0.09330 34 H 4 S Ryd( 2S) 0.00131 0.65923 35 H 5 S Val( 1S) 0.75897 0.08883 36 H 5 S Ryd( 2S) 0.00091 0.65988 37 C 6 S Cor( 1S) 1.99934 -10.04392 38 C 6 S Val( 2S) 1.09530 -0.25872 39 C 6 S Ryd( 3S) 0.00073 1.36423 40 C 6 S Ryd( 4S) 0.00002 4.21364 41 C 6 px Val( 2p) 1.24729 -0.09030 42 C 6 px Ryd( 3p) 0.00311 0.83460 43 C 6 py Val( 2p) 1.07925 -0.08442 44 C 6 py Ryd( 3p) 0.00188 0.56525 45 C 6 pz Val( 2p) 1.25049 -0.08903 46 C 6 pz Ryd( 3p) 0.00253 0.68987 47 C 6 dxy Ryd( 3d) 0.00039 1.97342 48 C 6 dxz Ryd( 3d) 0.00049 1.97214 49 C 6 dyz Ryd( 3d) 0.00080 2.07063 50 C 6 dx2y2 Ryd( 3d) 0.00089 2.21243 51 C 6 dz2 Ryd( 3d) 0.00077 2.13848 52 H 7 S Val( 1S) 0.75829 0.08841 53 H 7 S Ryd( 2S) 0.00124 0.71610 54 H 8 S Val( 1S) 0.76049 0.08182 55 H 8 S Ryd( 2S) 0.00104 0.69236 56 H 9 S Val( 1S) 0.75325 0.09763 57 H 9 S Ryd( 2S) 0.00113 0.65264 58 C 10 S Cor( 1S) 1.99899 -10.04371 59 C 10 S Val( 2S) 0.87950 -0.14357 60 C 10 S Ryd( 3S) 0.00149 1.05340 61 C 10 S Ryd( 4S) 0.00004 4.29283 62 C 10 px Val( 2p) 1.04718 -0.04912 63 C 10 px Ryd( 3p) 0.00501 1.18391 64 C 10 py Val( 2p) 1.09105 -0.05032 65 C 10 py Ryd( 3p) 0.00479 0.99387 66 C 10 pz Val( 2p) 1.05321 -0.09324 67 C 10 pz Ryd( 3p) 0.00330 0.74657 68 C 10 dxy Ryd( 3d) 0.00073 2.45824 69 C 10 dxz Ryd( 3d) 0.00043 1.97380 70 C 10 dyz Ryd( 3d) 0.00053 1.98595 71 C 10 dx2y2 Ryd( 3d) 0.00070 2.37942 72 C 10 dz2 Ryd( 3d) 0.00041 2.27239 73 C 11 S Cor( 1S) 1.99907 -10.04893 74 C 11 S Val( 2S) 0.95821 -0.16862 75 C 11 S Ryd( 3S) 0.00059 1.13913 76 C 11 S Ryd( 4S) 0.00004 4.12423 77 C 11 px Val( 2p) 1.08457 -0.04162 78 C 11 px Ryd( 3p) 0.00356 0.95031 79 C 11 py Val( 2p) 1.16354 -0.04964 80 C 11 py Ryd( 3p) 0.00461 1.01831 81 C 11 pz Val( 2p) 0.99773 -0.09902 82 C 11 pz Ryd( 3p) 0.00056 0.65589 83 C 11 dxy Ryd( 3d) 0.00081 2.35479 84 C 11 dxz Ryd( 3d) 0.00057 1.92588 85 C 11 dyz Ryd( 3d) 0.00034 1.90022 86 C 11 dx2y2 Ryd( 3d) 0.00067 2.40802 87 C 11 dz2 Ryd( 3d) 0.00046 2.25608 88 C 12 S Cor( 1S) 1.99904 -10.04912 89 C 12 S Val( 2S) 0.96263 -0.17531 90 C 12 S Ryd( 3S) 0.00059 1.21171 91 C 12 S Ryd( 4S) 0.00003 4.05783 92 C 12 px Val( 2p) 1.09467 -0.04204 93 C 12 px Ryd( 3p) 0.00363 0.84690 94 C 12 py Val( 2p) 1.14309 -0.05283 95 C 12 py Ryd( 3p) 0.00426 0.98980 96 C 12 pz Val( 2p) 1.06091 -0.10129 97 C 12 pz Ryd( 3p) 0.00077 0.64880 98 C 12 dxy Ryd( 3d) 0.00085 2.34457 99 C 12 dxz Ryd( 3d) 0.00044 1.91356 100 C 12 dyz Ryd( 3d) 0.00039 1.89214 101 C 12 dx2y2 Ryd( 3d) 0.00057 2.37506 102 C 12 dz2 Ryd( 3d) 0.00043 2.26954 103 C 13 S Cor( 1S) 1.99889 -10.11017 104 C 13 S Val( 2S) 0.87927 -0.16712 105 C 13 S Ryd( 3S) 0.00055 0.99577 106 C 13 S Ryd( 4S) 0.00006 4.19457 107 C 13 px Val( 2p) 0.86730 -0.03615 108 C 13 px Ryd( 3p) 0.00498 1.06379 109 C 13 py Val( 2p) 1.08002 -0.04864 110 C 13 py Ryd( 3p) 0.00630 0.97102 111 C 13 pz Val( 2p) 0.97930 -0.09956 112 C 13 pz Ryd( 3p) 0.00056 0.68469 113 C 13 dxy Ryd( 3d) 0.00082 2.41383 114 C 13 dxz Ryd( 3d) 0.00147 1.89854 115 C 13 dyz Ryd( 3d) 0.00057 1.95931 116 C 13 dx2y2 Ryd( 3d) 0.00117 2.34226 117 C 13 dz2 Ryd( 3d) 0.00049 2.23540 118 C 14 S Cor( 1S) 1.99904 -10.05035 119 C 14 S Val( 2S) 0.96435 -0.17720 120 C 14 S Ryd( 3S) 0.00056 1.19150 121 C 14 S Ryd( 4S) 0.00003 4.06802 122 C 14 px Val( 2p) 1.08692 -0.04277 123 C 14 px Ryd( 3p) 0.00361 0.82084 124 C 14 py Val( 2p) 1.15457 -0.05437 125 C 14 py Ryd( 3p) 0.00427 1.02427 126 C 14 pz Val( 2p) 1.05524 -0.10133 127 C 14 pz Ryd( 3p) 0.00073 0.64079 128 C 14 dxy Ryd( 3d) 0.00085 2.33831 129 C 14 dxz Ryd( 3d) 0.00046 1.92663 130 C 14 dyz Ryd( 3d) 0.00037 1.88464 131 C 14 dx2y2 Ryd( 3d) 0.00058 2.37094 132 C 14 dz2 Ryd( 3d) 0.00045 2.26278 133 C 15 S Cor( 1S) 1.99907 -10.05018 134 C 15 S Val( 2S) 0.95972 -0.16918 135 C 15 S Ryd( 3S) 0.00062 1.13819 136 C 15 S Ryd( 4S) 0.00004 4.12683 137 C 15 px Val( 2p) 1.08996 -0.04147 138 C 15 px Ryd( 3p) 0.00392 0.88996 139 C 15 py Val( 2p) 1.14976 -0.04642 140 C 15 py Ryd( 3p) 0.00467 0.98846 141 C 15 pz Val( 2p) 0.99101 -0.09821 142 C 15 pz Ryd( 3p) 0.00065 0.66589 143 C 15 dxy Ryd( 3d) 0.00082 2.34116 144 C 15 dxz Ryd( 3d) 0.00055 1.91126 145 C 15 dyz Ryd( 3d) 0.00040 1.90847 146 C 15 dx2y2 Ryd( 3d) 0.00063 2.40681 147 C 15 dz2 Ryd( 3d) 0.00042 2.25627 148 H 16 S Val( 1S) 0.75842 0.09487 149 H 16 S Ryd( 2S) 0.00100 0.62422 150 H 17 S Val( 1S) 0.76282 0.08715 151 H 17 S Ryd( 2S) 0.00091 0.57318 152 N 18 S Cor( 1S) 1.99962 -14.22185 153 N 18 S Val( 2S) 1.37232 -0.56815 154 N 18 S Ryd( 3S) 0.00007 1.42929 155 N 18 S Ryd( 4S) 0.00001 3.50821 156 N 18 px Val( 2p) 1.27266 -0.19312 157 N 18 px Ryd( 3p) 0.00165 0.81311 158 N 18 py Val( 2p) 1.41290 -0.21287 159 N 18 py Ryd( 3p) 0.00122 1.24177 160 N 18 pz Val( 2p) 1.84350 -0.22896 161 N 18 pz Ryd( 3p) 0.00165 0.75276 162 N 18 dxy Ryd( 3d) 0.00078 2.23591 163 N 18 dxz Ryd( 3d) 0.00021 1.86778 164 N 18 dyz Ryd( 3d) 0.00010 1.73270 165 N 18 dx2y2 Ryd( 3d) 0.00046 2.27239 166 N 18 dz2 Ryd( 3d) 0.00076 2.10598 167 H 19 S Val( 1S) 0.57906 0.09214 168 H 19 S Ryd( 2S) 0.00086 0.59974 169 H 20 S Val( 1S) 0.57903 0.09223 170 H 20 S Ryd( 2S) 0.00086 0.59973 171 H 21 S Val( 1S) 0.76364 0.08663 172 H 21 S Ryd( 2S) 0.00092 0.57308 173 H 22 S Val( 1S) 0.75907 0.09097 174 H 22 S Ryd( 2S) 0.00091 0.66029 175 Cl 23 S Cor( 1S) 2.00000 -100.06544 176 Cl 23 S Cor( 2S) 1.99977 -10.54906 177 Cl 23 S Val( 3S) 1.82878 -0.98894 178 Cl 23 S Ryd( 4S) 0.00300 0.58027 179 Cl 23 S Ryd( 5S) 0.00001 4.28644 180 Cl 23 px Cor( 2p) 1.99997 -7.18829 181 Cl 23 px Val( 3p) 1.84624 -0.28874 182 Cl 23 px Ryd( 4p) 0.00217 0.52429 183 Cl 23 py Cor( 2p) 1.99997 -7.18881 184 Cl 23 py Val( 3p) 1.80350 -0.28647 185 Cl 23 py Ryd( 4p) 0.00239 0.52482 186 Cl 23 pz Cor( 2p) 1.99993 -7.19144 187 Cl 23 pz Val( 3p) 1.54868 -0.26892 188 Cl 23 pz Ryd( 4p) 0.00301 0.50215 189 Cl 23 dxy Ryd( 3d) 0.00093 0.98936 190 Cl 23 dxz Ryd( 3d) 0.00205 1.05317 191 Cl 23 dyz Ryd( 3d) 0.00262 1.07295 192 Cl 23 dx2y2 Ryd( 3d) 0.00084 0.96211 193 Cl 23 dz2 Ryd( 3d) 0.00204 1.08066 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.05558 1.99889 4.03196 0.02474 6.05558 C 2 -0.66871 1.99933 4.65859 0.01080 6.66871 H 3 0.23668 0.00000 0.76240 0.00091 0.76332 H 4 0.23851 0.00000 0.76017 0.00131 0.76149 H 5 0.24012 0.00000 0.75897 0.00091 0.75988 C 6 -0.68326 1.99934 4.67233 0.01159 6.68326 H 7 0.24048 0.00000 0.75829 0.00124 0.75952 H 8 0.23847 0.00000 0.76049 0.00104 0.76153 H 9 0.24562 0.00000 0.75325 0.00113 0.75438 C 10 -0.08736 1.99899 4.07094 0.01743 6.08736 C 11 -0.21532 1.99907 4.20404 0.01221 6.21532 C 12 -0.27233 1.99904 4.26131 0.01197 6.27233 C 13 0.17825 1.99889 3.80590 0.01697 5.82175 C 14 -0.27203 1.99904 4.26108 0.01191 6.27203 C 15 -0.20225 1.99907 4.19045 0.01272 6.20225 H 16 0.24059 0.00000 0.75842 0.00100 0.75941 H 17 0.23627 0.00000 0.76282 0.00091 0.76373 N 18 -0.90792 1.99962 5.90138 0.00691 7.90792 H 19 0.42008 0.00000 0.57906 0.00086 0.57992 H 20 0.42010 0.00000 0.57903 0.00086 0.57990 H 21 0.23544 0.00000 0.76364 0.00092 0.76456 H 22 0.24002 0.00000 0.75907 0.00091 0.75998 Cl 23 -0.04588 9.99964 7.02720 0.01904 17.04588 ======================================================================= * Total * -0.00000 29.99091 59.84079 0.16829 90.00000 Natural Population -------------------------------------------------------- Core 29.99091 ( 99.9697% of 30) Valence 59.84079 ( 99.7347% of 60) Natural Minimal Basis 89.83171 ( 99.8130% of 90) Natural Rydberg Basis 0.16829 ( 0.1870% of 90) -------------------------------------------------------- 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( 3.56)3p( 0.01) H 3 1S( 0.76) H 4 1S( 0.76) H 5 1S( 0.76) C 6 [core]2S( 1.10)2p( 3.58)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.75) C 10 [core]2S( 0.88)2p( 3.19)3p( 0.01) C 11 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 12 [core]2S( 0.96)2p( 3.30)3p( 0.01) C 13 [core]2S( 0.88)2p( 2.93)3p( 0.01) C 14 [core]2S( 0.96)2p( 3.30)3p( 0.01) C 15 [core]2S( 0.96)2p( 3.23)3p( 0.01) H 16 1S( 0.76) H 17 1S( 0.76) N 18 [core]2S( 1.37)2p( 4.53) H 19 1S( 0.58) H 20 1S( 0.58) H 21 1S( 0.76) H 22 1S( 0.76) Cl 23 [core]3S( 1.83)3p( 5.20)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 86.68650 3.31350 15 24 0 6 3 3 0.46 2(2) 1.90 86.68650 3.31350 15 24 0 6 3 3 0.46 3(1) 1.80 86.55238 3.44762 15 23 0 7 3 3 0.46 4(2) 1.80 86.55238 3.44762 15 23 0 7 3 3 0.46 5(1) 1.70 87.20357 2.79643 15 24 0 6 2 3 0.44 6(2) 1.70 87.20357 2.79643 15 24 0 6 2 3 0.44 7(1) 1.60 88.41005 1.58995 15 26 0 4 0 3 0.44 8(2) 1.60 87.84535 2.15465 15 25 0 5 1 3 0.40 9(3) 1.60 88.41005 1.58995 15 26 0 4 0 3 0.44 10(4) 1.60 88.37598 1.62402 15 26 0 4 0 3 0.46 11(5) 1.60 87.84535 2.15465 15 25 0 5 1 3 0.40 12(6) 1.60 88.41005 1.58995 15 26 0 4 0 3 0.44 13(7) 1.60 88.37598 1.62402 15 26 0 4 0 3 0.46 14(8) 1.60 87.84535 2.15465 15 25 0 5 1 3 0.40 15(9) 1.60 88.41005 1.58995 15 26 0 4 0 3 0.44 16(1) 1.50 88.41005 1.58995 15 26 0 4 0 3 0.44 17(2) 1.50 88.37598 1.62402 15 26 0 4 0 3 0.46 18(3) 1.50 87.84535 2.15465 15 25 0 5 1 3 0.40 19(4) 1.50 88.41005 1.58995 15 26 0 4 0 3 0.44 20(5) 1.50 88.37598 1.62402 15 26 0 4 0 3 0.46 21(6) 1.50 87.84535 2.15465 15 25 0 5 1 3 0.40 22(7) 1.50 88.41005 1.58995 15 26 0 4 0 3 0.44 23(8) 1.50 88.37598 1.62402 15 26 0 4 0 3 0.46 24(9) 1.50 87.84535 2.15465 15 25 0 5 1 3 0.40 25(1) 1.60 88.41005 1.58995 15 26 0 4 0 3 0.44 ----------------------------------------------------------------------------- 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 1 low occupancy (<1.9990e) core orbital found on C 13 -------------------------------------------------------- Core 29.99093 ( 99.970% of 30) Valence Lewis 58.41912 ( 97.365% of 60) ================== ============================ Total Lewis 88.41005 ( 98.233% of 90) ----------------------------------------------------- Valence non-Lewis 1.46962 ( 1.633% of 90) Rydberg non-Lewis 0.12033 ( 0.134% of 90) ================== ============================ Total non-Lewis 1.58995 ( 1.767% of 90) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97946) BD ( 1) C 1 - C 2 ( 52.13%) 0.7220* C 1 s( 27.31%)p 2.66( 72.65%)d 0.00( 0.04%) 0.0001 0.5225 -0.0048 0.0014 0.2754 0.0124 -0.3931 -0.0036 0.7043 0.0031 -0.0062 0.0089 -0.0138 -0.0026 0.0098 ( 47.87%) 0.6919* C 2 s( 26.99%)p 2.70( 72.97%)d 0.00( 0.04%) 0.0004 0.5195 -0.0063 0.0030 -0.2486 0.0074 0.3610 -0.0044 -0.7331 -0.0074 -0.0041 0.0091 -0.0126 -0.0015 0.0127 2. (1.98321) BD ( 1) C 1 - C 6 ( 51.92%) 0.7205* C 1 s( 27.36%)p 2.65( 72.60%)d 0.00( 0.04%) 0.0001 0.5230 -0.0052 0.0012 0.2710 0.0116 0.8065 -0.0018 -0.0440 -0.0070 0.0108 -0.0019 -0.0028 -0.0138 -0.0099 ( 48.08%) 0.6934* C 6 s( 26.96%)p 2.71( 73.00%)d 0.00( 0.04%) 0.0004 0.5192 -0.0074 0.0028 -0.2468 0.0118 -0.8178 -0.0094 0.0027 -0.0065 0.0098 0.0002 0.0003 -0.0144 -0.0106 3. (1.97301) BD ( 1) C 1 - C 10 ( 50.94%) 0.7137* C 1 s( 27.45%)p 2.64( 72.50%)d 0.00( 0.05%) 0.0002 0.5239 -0.0040 0.0002 -0.8442 -0.0014 -0.0610 -0.0024 -0.0924 -0.0086 0.0031 0.0056 0.0015 0.0194 -0.0105 ( 49.06%) 0.7004* C 10 s( 30.89%)p 2.24( 69.07%)d 0.00( 0.04%) 0.0000 0.5558 0.0042 -0.0010 0.8291 -0.0196 0.0337 0.0000 0.0422 -0.0080 0.0012 0.0013 -0.0004 0.0155 -0.0113 4. (1.98009) BD ( 1) C 1 -Cl 23 ( 44.96%) 0.6705* C 1 s( 17.90%)p 4.57( 81.90%)d 0.01( 0.20%) -0.0000 -0.4227 -0.0184 0.0031 -0.3701 -0.0024 0.4362 -0.0060 0.7012 -0.0008 0.0148 0.0240 -0.0292 0.0024 -0.0179 ( 55.04%) 0.7419*Cl 23 s( 18.89%)p 4.27( 80.67%)d 0.02( 0.43%) -0.0000 -0.0003 -0.4320 0.0476 -0.0004 0.0001 0.3679 -0.0207 -0.0001 -0.4322 0.0248 -0.0002 -0.6943 0.0397 0.0220 0.0359 -0.0428 0.0039 -0.0269 5. (1.98828) BD ( 1) C 2 - H 3 ( 61.86%) 0.7865* C 2 s( 24.38%)p 3.10( 75.56%)d 0.00( 0.06%) 0.0000 -0.4938 0.0001 0.0006 0.2488 -0.0122 0.8322 0.0005 -0.0241 -0.0169 -0.0129 0.0002 -0.0006 0.0175 0.0123 ( 38.14%) 0.6176* H 3 s(100.00%) -1.0000 -0.0006 6. (1.98892) BD ( 1) C 2 - H 4 ( 62.01%) 0.7875* C 2 s( 24.13%)p 3.14( 75.81%)d 0.00( 0.06%) -0.0001 0.4912 0.0007 -0.0008 0.8670 -0.0037 0.0343 -0.0110 0.0706 0.0149 0.0026 0.0021 0.0004 0.0214 -0.0125 ( 37.99%) 0.6164* H 4 s(100.00%) 1.0000 0.0015 7. (1.98229) BD ( 1) C 2 - H 5 ( 61.97%) 0.7872* C 2 s( 24.44%)p 3.09( 75.50%)d 0.00( 0.06%) 0.0002 -0.4944 -0.0021 0.0007 0.3517 -0.0082 -0.4182 0.0122 -0.6752 -0.0139 0.0093 0.0140 -0.0167 0.0017 -0.0089 ( 38.03%) 0.6167* H 5 s(100.00%) -1.0000 -0.0009 8. (1.98816) BD ( 1) C 6 - H 7 ( 62.07%) 0.7879* C 6 s( 24.29%)p 3.11( 75.65%)d 0.00( 0.06%) -0.0000 0.4928 0.0025 -0.0006 -0.2546 0.0215 0.3872 0.0139 -0.7356 0.0031 -0.0064 0.0119 -0.0151 -0.0014 0.0149 ( 37.93%) 0.6159* H 7 s(100.00%) 1.0000 0.0011 9. (1.98247) BD ( 1) C 6 - H 8 ( 61.91%) 0.7868* C 6 s( 24.28%)p 3.12( 75.66%)d 0.00( 0.07%) -0.0002 0.4927 0.0040 -0.0007 -0.3522 0.0170 0.4211 0.0187 0.6742 0.0001 -0.0087 -0.0149 0.0155 -0.0004 0.0107 ( 38.09%) 0.6171* H 8 s(100.00%) 1.0000 0.0012 10. (1.98942) BD ( 1) C 6 - H 9 ( 62.35%) 0.7896* C 6 s( 24.39%)p 3.10( 75.55%)d 0.00( 0.06%) -0.0000 0.4938 -0.0028 -0.0007 0.8654 -0.0068 0.0520 0.0199 0.0586 -0.0039 0.0012 0.0033 0.0004 0.0214 -0.0118 ( 37.65%) 0.6136* H 9 s(100.00%) 1.0000 0.0011 11. (1.97642) BD ( 1) C 10 - C 11 ( 50.77%) 0.7126* C 10 s( 34.62%)p 1.89( 65.34%)d 0.00( 0.04%) -0.0003 0.5884 -0.0041 0.0008 -0.4143 -0.0012 0.6776 0.0103 -0.1500 -0.0016 -0.0140 0.0035 -0.0051 -0.0064 -0.0100 ( 49.23%) 0.7016* C 11 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0000 0.5881 -0.0034 0.0022 0.4396 0.0155 -0.6642 0.0012 0.1384 0.0002 -0.0137 0.0033 -0.0056 -0.0073 -0.0108 12. (1.67404) BD ( 2) C 10 - C 11 ( 52.21%) 0.7225* C 10 s( 0.01%)p99.99( 99.96%)d 2.32( 0.03%) -0.0001 0.0094 0.0060 -0.0000 -0.0634 -0.0017 0.1708 -0.0002 0.9831 -0.0019 -0.0027 -0.0137 0.0088 -0.0005 -0.0039 ( 47.79%) 0.6913* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0026 0.0016 0.0002 -0.0674 0.0001 0.1627 -0.0001 0.9842 -0.0034 0.0019 0.0030 -0.0179 0.0031 0.0062 13. (1.97784) BD ( 1) C 10 - C 15 ( 50.88%) 0.7133* C 10 s( 34.43%)p 1.90( 65.53%)d 0.00( 0.04%) -0.0002 0.5868 -0.0037 0.0004 -0.3692 -0.0001 -0.7141 -0.0110 0.0947 0.0003 0.0133 -0.0018 -0.0037 -0.0087 -0.0106 ( 49.12%) 0.7009* C 15 s( 34.85%)p 1.87( 65.11%)d 0.00( 0.04%) -0.0000 0.5903 -0.0034 0.0022 0.3921 0.0169 0.6996 -0.0022 -0.0876 -0.0002 0.0130 -0.0012 -0.0039 -0.0098 -0.0115 14. (1.97696) BD ( 1) C 11 - C 12 ( 50.02%) 0.7072* C 11 s( 34.78%)p 1.87( 65.19%)d 0.00( 0.04%) 0.0000 0.5896 -0.0105 0.0001 -0.8046 -0.0138 -0.0217 0.0311 -0.0530 -0.0060 0.0034 0.0018 -0.0004 0.0159 -0.0111 ( 49.98%) 0.7070* C 12 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) -0.0002 0.5958 -0.0092 0.0004 0.7988 0.0128 0.0503 0.0312 0.0532 -0.0046 -0.0010 0.0030 -0.0007 0.0158 -0.0110 15. (1.98137) BD ( 1) C 11 - H 22 ( 62.06%) 0.7878* C 11 s( 30.58%)p 2.27( 69.36%)d 0.00( 0.06%) -0.0003 0.5529 0.0107 -0.0017 0.3918 -0.0189 0.7285 -0.0036 -0.0951 -0.0018 0.0167 -0.0020 -0.0041 -0.0111 -0.0123 ( 37.94%) 0.6159* H 22 s(100.00%) 1.0000 0.0009 16. (1.97995) BD ( 1) C 12 - C 13 ( 49.30%) 0.7021* C 12 s( 34.39%)p 1.91( 65.56%)d 0.00( 0.05%) 0.0000 0.5864 -0.0056 0.0013 -0.3990 -0.0278 -0.6985 0.0020 0.0882 -0.0024 0.0145 -0.0016 -0.0042 -0.0096 -0.0119 ( 50.70%) 0.7121* C 13 s( 37.13%)p 1.69( 62.82%)d 0.00( 0.04%) -0.0002 0.6094 0.0041 0.0010 0.3326 -0.0206 0.7129 0.0065 -0.0947 -0.0027 0.0137 -0.0017 -0.0037 -0.0104 -0.0102 17. (1.64240) BD ( 2) C 12 - C 13 ( 53.21%) 0.7295* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0016 0.0006 0.0001 -0.0747 0.0007 0.1654 -0.0018 0.9832 -0.0103 0.0015 0.0007 -0.0177 0.0029 0.0056 ( 46.79%) 0.6840* C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0005 0.0005 -0.0000 -0.0732 0.0008 0.1651 -0.0022 0.9832 -0.0126 0.0023 0.0187 0.0116 -0.0034 -0.0009 18. (1.98223) BD ( 1) C 12 - H 21 ( 61.81%) 0.7862* C 12 s( 30.05%)p 2.33( 69.89%)d 0.00( 0.05%) -0.0003 0.5481 0.0121 -0.0012 -0.4424 0.0111 0.6934 -0.0043 -0.1494 0.0014 -0.0175 0.0039 -0.0060 -0.0074 -0.0114 ( 38.19%) 0.6180* H 21 s(100.00%) 1.0000 0.0014 19. (1.97999) BD ( 1) C 13 - C 14 ( 50.69%) 0.7120* C 13 s( 37.10%)p 1.69( 62.86%)d 0.00( 0.04%) -0.0002 0.6091 0.0040 0.0010 0.3812 -0.0199 -0.6800 -0.0085 0.1429 -0.0002 -0.0148 0.0033 -0.0056 -0.0082 -0.0097 ( 49.31%) 0.7022* C 14 s( 34.42%)p 1.90( 65.53%)d 0.00( 0.05%) 0.0000 0.5866 -0.0058 0.0013 -0.4458 -0.0276 0.6598 -0.0045 -0.1433 -0.0013 -0.0155 0.0036 -0.0058 -0.0072 -0.0114 20. (1.99297) BD ( 1) C 13 - N 18 ( 39.86%) 0.6314* C 13 s( 25.63%)p 2.90( 74.27%)d 0.00( 0.10%) -0.0001 0.5061 -0.0133 -0.0032 -0.8588 -0.0173 -0.0398 -0.0007 -0.0569 -0.0012 0.0026 0.0037 -0.0002 0.0272 -0.0168 ( 60.14%) 0.7755* N 18 s( 37.06%)p 1.70( 62.90%)d 0.00( 0.04%) 0.0001 0.6087 0.0044 0.0012 0.7905 0.0052 0.0364 0.0002 0.0524 0.0003 0.0014 0.0026 -0.0016 0.0142 -0.0137 21. (1.97733) BD ( 1) C 14 - C 15 ( 50.07%) 0.7076* C 14 s( 35.47%)p 1.82( 64.49%)d 0.00( 0.04%) -0.0002 0.5955 -0.0088 0.0004 0.8000 0.0148 0.0236 -0.0304 0.0559 0.0058 0.0041 0.0020 -0.0004 0.0153 -0.0110 ( 49.93%) 0.7066* C 15 s( 34.77%)p 1.87( 65.19%)d 0.00( 0.04%) 0.0000 0.5896 -0.0106 0.0002 -0.8033 -0.0116 -0.0533 -0.0328 -0.0494 0.0051 -0.0006 0.0026 -0.0005 0.0163 -0.0110 22. (1.70534) BD ( 2) C 14 - C 15 ( 52.54%) 0.7249* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0008 0.0008 0.0001 -0.0729 0.0006 0.1650 -0.0019 0.9834 -0.0098 0.0017 0.0149 0.0106 -0.0030 -0.0010 ( 47.46%) 0.6889* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0011 0.0024 0.0005 -0.0722 -0.0008 0.1646 -0.0010 0.9835 -0.0072 -0.0036 -0.0179 0.0066 0.0003 -0.0039 23. (1.98232) BD ( 1) C 14 - H 17 ( 61.85%) 0.7865* C 14 s( 30.06%)p 2.33( 69.89%)d 0.00( 0.05%) 0.0003 -0.5481 -0.0119 0.0013 0.3929 -0.0111 0.7318 -0.0053 -0.0941 0.0003 -0.0166 0.0020 0.0041 0.0100 0.0121 ( 38.15%) 0.6177* H 17 s(100.00%) -1.0000 -0.0014 24. (1.98207) BD ( 1) C 15 - H 16 ( 62.09%) 0.7880* C 15 s( 30.32%)p 2.30( 69.62%)d 0.00( 0.06%) 0.0004 -0.5505 -0.0110 0.0017 -0.4408 0.0146 0.6925 -0.0031 -0.1488 0.0044 0.0176 -0.0042 0.0066 0.0081 0.0115 ( 37.91%) 0.6157* H 16 s(100.00%) -1.0000 -0.0016 25. (1.99413) BD ( 1) N 18 - H 19 ( 71.12%) 0.8433* N 18 s( 31.42%)p 2.18( 68.53%)d 0.00( 0.05%) -0.0001 0.5605 -0.0022 -0.0004 -0.4529 -0.0231 0.6767 -0.0003 -0.1472 -0.0017 -0.0153 0.0038 -0.0063 -0.0070 -0.0130 ( 28.88%) 0.5374* H 19 s(100.00%) 1.0000 0.0029 26. (1.99415) BD ( 1) N 18 - H 20 ( 71.12%) 0.8433* N 18 s( 31.41%)p 2.18( 68.54%)d 0.00( 0.05%) -0.0001 0.5605 -0.0022 -0.0004 -0.4045 -0.0230 -0.7162 -0.0018 0.0903 -0.0014 0.0145 -0.0014 -0.0046 -0.0094 -0.0136 ( 28.88%) 0.5374* H 20 s(100.00%) 1.0000 0.0029 27. (1.99889) CR ( 1) C 1 s(100.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 28. (1.99933) CR ( 1) C 2 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 29. (1.99934) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 0.0004 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 30. (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 31. (1.99907) 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 32. (1.99904) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 33. (1.99889) CR ( 1) C 13 s(100.00%) 1.0000 0.0003 -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 34. (1.99904) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 35. (1.99907) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 36. (1.99962) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 37. (2.00000) CR ( 1)Cl 23 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 38. (1.99977) CR ( 2)Cl 23 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 -0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 39. (1.99997) CR ( 3)Cl 23 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 40. (1.99997) CR ( 4)Cl 23 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 41. (1.99993) CR ( 5)Cl 23 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 42. (1.85969) LP ( 1) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) -0.0000 0.0001 0.0001 0.0000 -0.0728 0.0014 0.1652 -0.0031 0.9834 -0.0187 0.0003 0.0019 0.0001 -0.0002 0.0003 43. (1.99250) LP ( 1)Cl 23 s( 81.06%)p 0.23( 18.92%)d 0.00( 0.01%) 0.0000 -0.0003 0.9003 0.0122 -0.0002 0.0001 0.1308 -0.0059 -0.0001 -0.2053 0.0065 -0.0002 -0.3603 0.0103 0.0034 0.0053 -0.0072 0.0006 -0.0048 44. (1.96715) LP ( 2)Cl 23 s( 0.08%)p99.99( 99.90%)d 0.18( 0.01%) 0.0000 -0.0000 0.0290 0.0012 -0.0000 -0.0000 0.3089 0.0039 0.0000 -0.7346 -0.0111 -0.0000 0.6031 0.0093 0.0060 0.0000 -0.0035 0.0030 0.0096 45. (1.96498) LP ( 3)Cl 23 s( 0.15%)p99.99( 99.84%)d 0.11( 0.02%) -0.0000 -0.0000 0.0383 0.0020 0.0002 -0.0000 0.8662 0.0126 -0.0000 0.4786 0.0082 -0.0000 0.1374 0.0020 0.0027 0.0087 0.0064 -0.0062 0.0021 46. (0.00775) RY*( 1) C 1 s( 0.48%)p99.99( 95.54%)d 8.24( 3.98%) -0.0000 0.0006 0.0691 0.0070 -0.0030 -0.0429 0.0026 0.9608 0.0106 -0.1741 -0.1227 0.0325 0.1018 -0.0770 -0.0860 47. (0.00545) RY*( 2) C 1 s( 0.75%)p99.99( 88.88%)d13.76( 10.37%) -0.0000 -0.0060 0.0847 0.0179 -0.0133 0.7670 0.0016 0.1293 -0.0067 0.5325 0.1188 0.2052 0.0826 -0.1169 0.1642 48. (0.00528) RY*( 3) C 1 s( 4.86%)p19.10( 92.83%)d 0.48( 2.31%) -0.0000 0.0113 0.2188 0.0246 -0.0038 -0.5610 0.0132 0.1085 0.0093 0.7755 -0.0352 -0.1011 0.0230 0.0592 0.0874 49. (0.00104) RY*( 4) C 1 s( 7.00%)p 0.54( 3.76%)d12.75( 89.24%) -0.0000 -0.0084 0.2635 -0.0217 -0.0203 0.1375 0.0186 -0.0546 0.0366 -0.1168 -0.1471 -0.7032 0.5029 -0.0402 0.3490 50. (0.00063) RY*( 5) C 1 s( 0.01%)p99.99( 3.76%)d99.99( 96.23%) -0.0000 -0.0005 0.0059 0.0105 0.0003 0.1098 0.0079 0.1531 -0.0122 -0.0433 -0.0206 -0.2650 -0.7071 0.3953 0.4852 51. (0.00053) RY*( 6) C 1 s( 5.36%)p 0.54( 2.87%)d17.11( 91.77%) -0.0000 0.0003 0.2260 0.0507 -0.0065 0.1432 -0.0154 -0.0110 -0.0032 0.0883 0.0462 -0.4818 -0.4283 -0.4094 -0.5765 52. (0.00048) RY*( 7) C 1 s( 1.36%)p 2.42( 3.30%)d69.92( 95.34%) 0.0000 -0.0022 0.1078 0.0448 0.0209 0.1668 0.0004 0.0284 0.0072 0.0624 0.1002 -0.1250 0.1818 0.8044 -0.4976 53. (0.00036) RY*( 8) C 1 s( 2.12%)p 1.75( 3.71%)d44.39( 94.17%) 0.0000 0.0023 0.1446 0.0169 0.0031 -0.1238 -0.0127 0.0876 0.0023 -0.1181 0.9578 -0.0533 0.0565 -0.0522 0.1243 54. (0.00019) RY*( 9) C 1 s( 78.47%)p 0.07( 5.64%)d 0.20( 15.88%) -0.0000 -0.0004 0.8830 0.0705 -0.0013 -0.0106 0.0081 -0.1152 0.0037 -0.2073 -0.1313 0.3615 -0.0862 0.0252 0.0535 55. (0.00001) RY*(10) C 1 s( 99.55%)p 0.00( 0.06%)d 0.00( 0.39%) 56. (0.00280) RY*( 1) C 2 s( 0.60%)p99.99( 96.18%)d 5.37( 3.22%) 0.0000 -0.0066 0.0768 0.0068 0.0056 0.4335 -0.0114 -0.7402 0.0013 -0.4752 0.0123 -0.0324 0.0885 0.0498 0.1439 57. (0.00228) RY*( 2) C 2 s( 1.42%)p63.55( 90.21%)d 5.89( 8.37%) -0.0000 0.0000 0.1191 -0.0004 -0.0170 -0.7859 -0.0090 -0.5157 -0.0054 0.1345 -0.0552 0.1642 0.0923 0.2124 0.0074 58. (0.00099) RY*( 3) C 2 s( 59.47%)p 0.64( 38.21%)d 0.04( 2.32%) -0.0000 -0.0134 0.7710 0.0015 -0.0009 0.2703 0.0088 -0.1323 -0.0109 0.5398 0.0236 0.0449 -0.1253 -0.0689 -0.0147 59. (0.00017) RY*( 4) C 2 s( 10.36%)p 2.95( 30.59%)d 5.70( 59.05%) 0.0000 0.0149 0.3213 0.0119 -0.0087 -0.0852 0.0035 0.1736 0.0229 -0.5176 0.0098 0.4822 -0.4563 0.0950 -0.3751 60. (0.00014) RY*( 5) C 2 s( 15.43%)p 1.72( 26.51%)d 3.76( 58.06%) -0.0000 0.0136 0.3751 0.1159 0.0165 -0.3271 -0.0018 0.1486 0.0023 -0.3685 0.2215 -0.3892 -0.0304 -0.4673 0.4009 61. (0.00009) RY*( 6) C 2 s( 15.77%)p 0.91( 14.37%)d 4.43( 69.86%) 62. (0.00002) RY*( 7) C 2 s( 3.92%)p 0.34( 1.32%)d24.16( 94.76%) 63. (0.00000) RY*( 8) C 2 s( 0.11%)p 1.94( 0.22%)d99.99( 99.67%) 64. (0.00001) RY*( 9) C 2 s( 0.37%)p 1.30( 0.48%)d99.99( 99.15%) 65. (0.00000) RY*(10) C 2 s( 92.62%)p 0.02( 2.06%)d 0.06( 5.31%) 66. (0.00091) RY*( 1) H 3 s(100.00%) -0.0006 1.0000 67. (0.00132) RY*( 1) H 4 s(100.00%) -0.0015 1.0000 68. (0.00091) RY*( 1) H 5 s(100.00%) -0.0009 1.0000 69. (0.00262) RY*( 1) C 6 s( 1.12%)p84.69( 94.51%)d 3.92( 4.38%) 0.0000 -0.0062 0.1054 0.0042 0.0001 0.1377 0.0053 -0.0098 -0.0063 -0.9623 0.0193 0.0033 0.2050 0.0149 -0.0334 70. (0.00239) RY*( 2) C 6 s( 0.43%)p99.99( 91.58%)d18.43( 7.99%) -0.0000 0.0126 0.0646 0.0022 -0.0273 -0.8971 -0.0005 0.3171 -0.0075 -0.0984 0.1745 0.0192 0.0796 0.1917 -0.0772 71. (0.00100) RY*( 3) C 6 s( 55.70%)p 0.74( 41.34%)d 0.05( 2.96%) -0.0000 -0.0157 0.7462 0.0013 0.0008 0.2622 -0.0182 0.5792 0.0018 0.0942 0.1079 0.0348 -0.1102 -0.0154 -0.0658 72. (0.00019) RY*( 4) C 6 s( 13.05%)p 2.85( 37.24%)d 3.81( 49.71%) 0.0000 0.0170 0.3607 0.0105 -0.0021 -0.1435 0.0202 -0.5870 0.0162 -0.0813 0.3144 0.1945 -0.5633 -0.0196 -0.2068 73. (0.00011) RY*( 5) C 6 s( 32.58%)p 0.70( 22.95%)d 1.37( 44.47%) -0.0000 0.0134 0.5028 0.2697 0.0103 -0.1673 0.0008 -0.4236 -0.0122 0.1478 -0.2236 -0.0643 0.5831 -0.1402 0.1759 74. (0.00005) RY*( 6) C 6 s( 0.14%)p64.03( 8.70%)d99.99( 91.17%) 75. (0.00003) RY*( 7) C 6 s( 1.60%)p 0.35( 0.56%)d61.17( 97.84%) 76. (0.00003) RY*( 8) C 6 s( 3.48%)p 0.17( 0.59%)d27.53( 95.93%) 77. (0.00001) RY*( 9) C 6 s( 0.37%)p 1.45( 0.53%)d99.99( 99.10%) 78. (0.00000) RY*(10) C 6 s( 91.62%)p 0.02( 2.15%)d 0.07( 6.23%) 79. (0.00124) RY*( 1) H 7 s(100.00%) -0.0011 1.0000 80. (0.00104) RY*( 1) H 8 s(100.00%) -0.0012 1.0000 81. (0.00113) RY*( 1) H 9 s(100.00%) -0.0011 1.0000 82. (0.00512) RY*( 1) C 10 s( 1.08%)p86.25( 93.51%)d 4.99( 5.41%) 0.0000 0.0116 0.1032 -0.0075 0.0182 0.9003 0.0053 -0.3345 0.0014 0.1104 -0.0934 0.0083 -0.0355 -0.2069 0.0351 83. (0.00478) RY*( 2) C 10 s( 0.19%)p99.99( 94.93%)d25.74( 4.88%) -0.0000 0.0034 0.0423 -0.0095 0.0060 0.3427 -0.0094 0.8938 0.0014 -0.1810 0.1727 -0.0789 0.0040 -0.1121 -0.0122 84. (0.00326) RY*( 3) C 10 s( 0.82%)p99.99( 97.06%)d 2.59( 2.12%) 0.0000 -0.0046 0.0892 0.0151 -0.0059 0.0305 0.0017 -0.2227 -0.0053 -0.9591 0.0045 -0.1403 0.0304 0.0071 -0.0237 85. (0.00134) RY*( 4) C 10 s( 97.13%)p 0.02( 2.15%)d 0.01( 0.72%) 0.0000 0.0004 0.9855 0.0084 -0.0070 -0.1244 -0.0008 0.0125 -0.0053 0.0761 0.0226 0.0532 -0.0467 -0.0344 -0.0226 86. (0.00064) RY*( 5) C 10 s( 0.13%)p 3.43( 0.45%)d99.99( 99.41%) 0.0000 0.0004 0.0353 0.0086 0.0009 -0.0166 -0.0016 -0.0097 -0.0118 0.0634 -0.0886 -0.1638 0.9247 -0.1767 -0.2707 87. (0.00022) RY*( 6) C 10 s( 0.96%)p 1.72( 1.66%)d99.99( 97.38%) 0.0000 0.0045 0.0373 0.0906 0.0025 -0.0524 -0.0113 0.0824 -0.0082 0.0827 -0.5771 -0.7592 -0.1380 -0.0121 0.2127 88. (0.00014) RY*( 7) C 10 s( 0.02%)p99.99( 4.90%)d99.99( 95.08%) 0.0000 -0.0009 -0.0040 0.0143 0.0012 -0.0140 0.0187 -0.1775 -0.0087 0.1298 0.7617 -0.5912 -0.0841 -0.0753 -0.0922 89. (0.00007) RY*( 8) C 10 s( 2.82%)p 1.68( 4.75%)d32.73( 92.42%) 90. (0.00006) RY*( 9) C 10 s( 34.33%)p 0.02( 0.66%)d 1.89( 65.00%) 91. (0.00002) RY*(10) C 10 s( 62.55%)p 0.00( 0.03%)d 0.60( 37.42%) 92. (0.00435) RY*( 1) C 11 s( 0.06%)p99.99( 92.99%)d99.99( 6.96%) -0.0000 -0.0113 0.0204 0.0039 0.0223 0.3406 0.0166 0.8937 -0.0017 -0.1203 -0.2180 0.0489 0.0095 0.1383 0.0200 93. (0.00270) RY*( 2) C 11 s( 0.86%)p99.99( 96.63%)d 2.91( 2.51%) 0.0000 -0.0148 0.0879 0.0258 0.0148 -0.9124 -0.0211 0.3409 0.0041 -0.1305 -0.0436 -0.0133 -0.0284 -0.1484 0.0125 94. (0.00081) RY*( 3) C 11 s( 0.02%)p99.99( 7.00%)d99.99( 92.98%) 0.0000 0.0003 0.0125 -0.0014 0.0009 -0.0272 -0.0023 0.0423 -0.0108 0.2595 0.1855 0.8109 -0.4230 0.0174 0.2422 95. (0.00039) RY*( 4) C 11 s( 0.14%)p99.99( 85.53%)d99.99( 14.33%) 0.0000 0.0005 0.0370 -0.0021 0.0000 -0.0618 -0.0004 0.1574 0.0021 0.9093 -0.0215 -0.3560 -0.1233 0.0236 -0.0193 96. (0.00031) RY*( 5) C 11 s( 98.22%)p 0.01( 1.25%)d 0.01( 0.53%) -0.0000 0.0037 0.9885 0.0703 -0.0148 0.0928 -0.0081 -0.0546 -0.0014 -0.0258 -0.0182 -0.0015 -0.0159 -0.0684 -0.0069 97. (0.00007) RY*( 6) C 11 s( 5.42%)p 0.33( 1.81%)d17.13( 92.78%) 98. (0.00004) RY*( 7) C 11 s( 52.03%)p 0.01( 0.40%)d 0.91( 47.57%) 99. (0.00004) RY*( 8) C 11 s( 0.36%)p18.64( 6.66%)d99.99( 92.99%) 100. (0.00002) RY*( 9) C 11 s( 1.54%)p 4.95( 7.60%)d59.09( 90.86%) 101. (0.00001) RY*(10) C 11 s( 41.43%)p 0.01( 0.24%)d 1.41( 58.33%) 102. (0.00419) RY*( 1) C 12 s( 0.20%)p99.99( 92.85%)d34.37( 6.95%) -0.0000 -0.0147 0.0390 0.0168 -0.0154 -0.4859 0.0213 0.8149 -0.0047 -0.1664 0.2439 -0.0369 0.0399 0.0812 0.0202 103. (0.00243) RY*( 2) C 12 s( 0.22%)p99.99( 97.78%)d 8.96( 1.99%) 0.0000 0.0067 0.0467 0.0007 0.0250 -0.8497 0.0203 -0.5039 -0.0015 0.0287 -0.0406 0.0174 0.0169 0.1329 -0.0059 104. (0.00056) RY*( 3) C 12 s( 0.03%)p99.99( 10.77%)d99.99( 89.20%) 0.0000 0.0002 0.0180 -0.0016 -0.0006 -0.0202 0.0015 0.0517 0.0109 0.3232 0.1051 0.8167 0.4401 -0.1410 -0.0211 105. (0.00049) RY*( 4) C 12 s( 0.34%)p99.99( 83.37%)d47.99( 16.29%) 0.0000 0.0004 0.0582 0.0033 0.0007 -0.0567 -0.0004 0.1498 0.0029 0.8989 -0.0035 -0.1641 -0.3543 0.0595 0.0832 106. (0.00030) RY*( 5) C 12 s( 96.25%)p 0.00( 0.48%)d 0.03( 3.27%) 0.0000 0.0018 0.9769 0.0902 0.0125 0.0309 -0.0142 0.0046 0.0025 -0.0584 -0.1053 -0.0042 -0.0091 -0.1464 0.0104 107. (0.00007) RY*( 6) C 12 s( 3.37%)p 0.63( 2.13%)d28.07( 94.51%) 108. (0.00004) RY*( 7) C 12 s( 64.22%)p 0.01( 0.32%)d 0.55( 35.46%) 109. (0.00002) RY*( 8) C 12 s( 0.67%)p 7.88( 5.29%)d99.99( 94.04%) 110. (0.00001) RY*( 9) C 12 s( 6.64%)p 1.02( 6.78%)d13.03( 86.58%) 111. (0.00001) RY*(10) C 12 s( 28.11%)p 0.01( 0.37%)d 2.54( 71.52%) 112. (0.00661) RY*( 1) C 13 s( 0.00%)p 1.00( 96.42%)d 0.04( 3.58%) -0.0000 0.0000 0.0007 0.0000 -0.0003 0.0348 0.0065 -0.9673 -0.0012 0.1649 0.1855 -0.0319 0.0112 -0.0150 -0.0039 113. (0.00449) RY*( 2) C 13 s( 4.36%)p19.76( 86.12%)d 2.18( 9.52%) -0.0000 -0.0292 0.2064 -0.0109 -0.0122 -0.9249 -0.0007 -0.0436 -0.0011 -0.0610 -0.0251 -0.0218 -0.0381 -0.3005 0.0487 114. (0.00148) RY*( 3) C 13 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 -0.0000 0.0012 -0.0001 -0.0015 0.0016 0.0033 -0.0067 0.0198 -0.0385 -0.1502 -0.9646 -0.1729 0.0967 -0.0757 115. (0.00068) RY*( 4) C 13 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) -0.0000 0.0000 0.0029 0.0011 0.0006 0.0003 -0.0015 0.0014 -0.0084 0.0070 -0.0976 -0.1427 0.9267 -0.1478 -0.2990 116. (0.00023) RY*( 5) C 13 s( 92.46%)p 0.06( 5.50%)d 0.02( 2.04%) 0.0000 0.0126 0.9520 -0.1342 -0.0155 0.2325 -0.0008 0.0125 -0.0014 0.0238 -0.0085 -0.0180 0.0285 -0.0442 0.1314 117. (0.00017) RY*( 6) C 13 s( 0.01%)p99.99( 99.55%)d42.56( 0.44%) -0.0000 0.0008 0.0021 0.0099 -0.0007 0.0899 -0.0020 -0.1665 -0.0136 -0.9796 -0.0124 0.0344 0.0073 -0.0528 0.0132 118. (0.00014) RY*( 7) C 13 s( 0.00%)p 1.00( 3.65%)d26.42( 96.35%) 0.0000 -0.0003 0.0059 -0.0005 0.0015 -0.0121 -0.0219 0.1833 0.0036 -0.0471 0.9640 -0.1641 0.0602 -0.0555 -0.0227 119. (0.00013) RY*( 8) C 13 s( 1.97%)p 4.26( 8.40%)d45.43( 89.63%) 0.0000 -0.0149 0.1392 0.0117 0.0277 -0.2786 0.0016 -0.0266 0.0010 -0.0696 0.0531 0.0819 0.1056 0.9176 -0.1834 120. (0.00006) RY*( 9) C 13 s( 74.39%)p 0.00( 0.01%)d 0.34( 25.59%) 121. (0.00001) RY*(10) C 13 s( 26.94%)p 0.01( 0.24%)d 2.70( 72.81%) 122. (0.00411) RY*( 1) C 14 s( 0.11%)p99.99( 92.83%)d63.90( 7.06%) 0.0000 -0.0149 0.0252 0.0157 -0.0145 -0.4283 -0.0230 -0.8539 0.0026 0.1224 -0.2291 0.0445 0.0119 0.1229 0.0300 123. (0.00246) RY*( 2) C 14 s( 0.17%)p99.99( 97.78%)d12.00( 2.05%) 0.0000 0.0067 0.0407 0.0016 0.0262 -0.8820 -0.0183 0.4277 0.0051 -0.1260 0.0595 -0.0013 0.0247 0.1273 -0.0123 124. (0.00058) RY*( 3) C 14 s( 0.13%)p99.99( 14.87%)d99.99( 85.00%) -0.0000 0.0004 0.0363 -0.0029 0.0009 -0.0245 -0.0002 0.0663 -0.0053 0.3791 0.1668 0.8254 -0.3111 -0.0180 0.2093 125. (0.00045) RY*( 4) C 14 s( 0.25%)p99.99( 78.89%)d83.92( 20.86%) 0.0000 0.0005 0.0497 -0.0033 0.0003 -0.0510 0.0021 0.1518 0.0082 0.8736 -0.0778 -0.2343 0.3516 -0.0627 -0.1417 126. (0.00029) RY*( 5) C 14 s( 96.42%)p 0.00( 0.47%)d 0.03( 3.11%) -0.0000 0.0014 0.9762 0.1058 0.0100 0.0222 0.0153 -0.0376 -0.0028 -0.0500 0.1065 -0.0521 -0.0216 -0.1279 0.0144 127. (0.00007) RY*( 6) C 14 s( 3.22%)p 0.64( 2.07%)d29.44( 94.71%) 128. (0.00004) RY*( 7) C 14 s( 62.34%)p 0.01( 0.40%)d 0.60( 37.26%) 129. (0.00002) RY*( 8) C 14 s( 1.10%)p 5.34( 5.88%)d84.46( 93.02%) 130. (0.00001) RY*( 9) C 14 s( 7.62%)p 0.89( 6.77%)d11.24( 85.61%) 131. (0.00001) RY*(10) C 14 s( 28.70%)p 0.01( 0.15%)d 2.48( 71.15%) 132. (0.00461) RY*( 1) C 15 s( 0.01%)p99.99( 93.41%)d99.99( 6.58%) -0.0000 0.0111 0.0023 0.0023 -0.0196 -0.5478 0.0189 0.7852 -0.0052 -0.1294 -0.2263 0.0282 -0.0392 -0.1102 -0.0102 133. (0.00296) RY*( 2) C 15 s( 1.19%)p81.46( 96.98%)d 1.53( 1.82%) 0.0000 -0.0140 0.1044 0.0285 0.0195 -0.8104 0.0164 -0.5525 -0.0021 0.0849 0.0543 -0.0114 0.0024 -0.1230 0.0064 134. (0.00079) RY*( 3) C 15 s( 0.33%)p41.59( 13.86%)d99.99( 85.81%) -0.0000 0.0015 0.0574 0.0063 -0.0012 0.0102 0.0015 0.0731 0.0130 0.3646 0.0888 0.7629 0.5026 -0.1182 -0.0407 135. (0.00043) RY*( 4) C 15 s( 1.87%)p43.10( 80.70%)d 9.31( 17.43%) 0.0000 -0.0025 0.1364 0.0110 -0.0043 0.0236 0.0032 -0.1361 -0.0001 -0.8876 0.0547 0.4101 0.0052 -0.0510 0.0223 136. (0.00032) RY*( 5) C 15 s( 96.02%)p 0.02( 2.10%)d 0.02( 1.88%) -0.0000 0.0030 0.9781 0.0595 -0.0143 0.0947 0.0066 0.0646 -0.0062 0.0871 -0.0415 -0.1168 -0.0117 -0.0224 -0.0528 137. (0.00008) RY*( 6) C 15 s( 4.04%)p 0.40( 1.60%)d23.35( 94.36%) 138. (0.00003) RY*( 7) C 15 s( 95.94%)p 0.00( 0.23%)d 0.04( 3.83%) 139. (0.00003) RY*( 8) C 15 s( 0.15%)p30.81( 4.57%)d99.99( 95.28%) 140. (0.00003) RY*( 9) C 15 s( 0.19%)p34.19( 6.39%)d99.99( 93.43%) 141. (0.00002) RY*(10) C 15 s( 0.31%)p 0.90( 0.28%)d99.99( 99.41%) 142. (0.00100) RY*( 1) H 16 s(100.00%) -0.0016 1.0000 143. (0.00091) RY*( 1) H 17 s(100.00%) -0.0014 1.0000 144. (0.00137) RY*( 1) N 18 s( 0.00%)p 1.00( 87.33%)d 0.15( 12.67%) 0.0000 -0.0001 0.0024 -0.0007 -0.0002 -0.0349 0.0066 0.9196 -0.0012 -0.1623 0.3486 -0.0624 0.0203 -0.0272 -0.0075 145. (0.00116) RY*( 2) N 18 s( 0.00%)p 1.00( 85.51%)d 0.17( 14.49%) -0.0000 -0.0002 0.0031 -0.0013 0.0013 0.0635 -0.0028 -0.1579 -0.0165 -0.9088 -0.0637 -0.3707 -0.0226 0.0318 -0.0429 146. (0.00011) RY*( 3) N 18 s( 9.01%)p 9.96( 89.70%)d 0.14( 1.29%) -0.0000 -0.0234 0.2957 -0.0456 0.0196 -0.9441 0.0009 -0.0461 0.0014 -0.0563 0.0066 0.0138 -0.0076 0.0854 -0.0730 147. (0.00004) RY*( 4) N 18 s( 65.11%)p 0.06( 4.09%)d 0.47( 30.80%) 148. (0.00003) RY*( 5) N 18 s( 23.79%)p 0.08( 1.83%)d 3.13( 74.38%) 149. (0.00001) RY*( 6) N 18 s( 0.07%)p99.99( 12.69%)d99.99( 87.24%) 150. (0.00000) RY*( 7) N 18 s( 0.18%)p80.66( 14.36%)d99.99( 85.46%) 151. (0.00001) RY*( 8) N 18 s( 3.59%)p 0.17( 0.62%)d26.70( 95.79%) 152. (0.00001) RY*( 9) N 18 s( 76.89%)p 0.01( 0.66%)d 0.29( 22.45%) 153. (0.00001) RY*(10) N 18 s( 21.48%)p 0.15( 3.23%)d 3.51( 75.29%) 154. (0.00086) RY*( 1) H 19 s(100.00%) -0.0029 1.0000 155. (0.00087) RY*( 1) H 20 s(100.00%) -0.0029 1.0000 156. (0.00092) RY*( 1) H 21 s(100.00%) -0.0014 1.0000 157. (0.00091) RY*( 1) H 22 s(100.00%) -0.0009 1.0000 158. (0.00282) RY*( 1)Cl 23 s( 0.05%)p99.99( 55.05%)d99.99( 44.90%) 0.0000 -0.0000 0.0004 0.0222 -0.0013 0.0000 -0.0019 0.3055 -0.0000 0.0034 -0.4790 -0.0000 0.0002 0.4772 -0.2563 -0.0587 0.1651 -0.0779 -0.5887 159. (0.00274) RY*( 2)Cl 23 s( 0.07%)p99.99( 52.18%)d99.99( 47.75%) -0.0000 -0.0000 0.0002 0.0265 -0.0020 0.0000 -0.0024 0.5877 -0.0000 -0.0011 0.4181 -0.0000 0.0011 0.0405 -0.1234 -0.3644 -0.2921 0.4906 -0.0582 160. (0.00126) RY*( 3)Cl 23 s( 26.35%)p 2.32( 61.08%)d 0.48( 12.58%) 0.0000 -0.0000 0.0192 0.5096 0.0584 0.0000 -0.0375 -0.2906 -0.0000 0.0420 0.3936 -0.0000 0.0671 0.6031 0.1561 0.1949 -0.2251 -0.0277 -0.1095 161. (0.00010) RY*( 4)Cl 23 s( 28.97%)p 0.46( 13.47%)d 1.99( 57.56%) -0.0000 0.0000 -0.0029 0.5379 0.0181 -0.0000 0.0074 -0.2494 0.0000 0.0008 -0.1980 0.0000 -0.0025 -0.1823 -0.0911 -0.1435 0.4456 0.5901 0.0050 162. (0.00008) RY*( 5)Cl 23 s( 1.07%)p14.90( 15.89%)d77.92( 83.05%) 163. (0.00004) RY*( 6)Cl 23 s( 5.34%)p 0.66( 3.54%)d17.07( 91.12%) 164. (0.00004) RY*( 7)Cl 23 s( 12.50%)p 1.09( 13.66%)d 5.91( 73.84%) 165. (0.00001) RY*( 8)Cl 23 s( 0.81%)p53.14( 43.21%)d68.83( 55.97%) 166. (0.00000) RY*( 9)Cl 23 s( 98.72%)p 0.01( 0.65%)d 0.01( 0.63%) 167. (0.00001) RY*(10)Cl 23 s( 25.94%)p 1.62( 41.94%)d 1.24( 32.12%) 168. (0.02910) BD*( 1) C 1 - C 2 ( 47.87%) 0.6919* C 1 s( 27.31%)p 2.66( 72.65%)d 0.00( 0.04%) -0.0001 -0.5225 0.0048 -0.0014 -0.2754 -0.0124 0.3931 0.0036 -0.7043 -0.0031 0.0062 -0.0089 0.0138 0.0026 -0.0098 ( 52.13%) -0.7220* C 2 s( 26.99%)p 2.70( 72.97%)d 0.00( 0.04%) -0.0004 -0.5195 0.0063 -0.0030 0.2486 -0.0074 -0.3610 0.0044 0.7331 0.0074 0.0041 -0.0091 0.0126 0.0015 -0.0127 169. (0.02631) BD*( 1) C 1 - C 6 ( 48.08%) 0.6934* C 1 s( 27.36%)p 2.65( 72.60%)d 0.00( 0.04%) -0.0001 -0.5230 0.0052 -0.0012 -0.2710 -0.0116 -0.8065 0.0018 0.0440 0.0070 -0.0108 0.0019 0.0028 0.0138 0.0099 ( 51.92%) -0.7205* C 6 s( 26.96%)p 2.71( 73.00%)d 0.00( 0.04%) -0.0004 -0.5192 0.0074 -0.0028 0.2468 -0.0118 0.8178 0.0094 -0.0027 0.0065 -0.0098 -0.0002 -0.0003 0.0144 0.0106 170. (0.04362) BD*( 1) C 1 - C 10 ( 49.06%) 0.7004* C 1 s( 27.45%)p 2.64( 72.50%)d 0.00( 0.05%) -0.0002 -0.5239 0.0040 -0.0002 0.8442 0.0014 0.0610 0.0024 0.0924 0.0086 -0.0031 -0.0056 -0.0015 -0.0194 0.0105 ( 50.94%) -0.7137* C 10 s( 30.89%)p 2.24( 69.07%)d 0.00( 0.04%) -0.0000 -0.5558 -0.0042 0.0010 -0.8291 0.0196 -0.0337 -0.0000 -0.0422 0.0080 -0.0012 -0.0013 0.0004 -0.0155 0.0113 171. (0.05486) BD*( 1) C 1 -Cl 23 ( 55.04%) 0.7419* C 1 s( 17.90%)p 4.57( 81.90%)d 0.01( 0.20%) -0.0000 -0.4227 -0.0184 0.0031 -0.3701 -0.0024 0.4362 -0.0060 0.7012 -0.0008 0.0148 0.0240 -0.0292 0.0024 -0.0179 ( 44.96%) -0.6705*Cl 23 s( 18.89%)p 4.27( 80.67%)d 0.02( 0.43%) -0.0000 -0.0003 -0.4320 0.0476 -0.0004 0.0001 0.3679 -0.0207 -0.0001 -0.4322 0.0248 -0.0002 -0.6943 0.0397 0.0220 0.0359 -0.0428 0.0039 -0.0269 172. (0.00654) BD*( 1) C 2 - H 3 ( 38.14%) 0.6176* C 2 s( 24.38%)p 3.10( 75.56%)d 0.00( 0.06%) -0.0000 0.4938 -0.0001 -0.0006 -0.2488 0.0122 -0.8322 -0.0005 0.0241 0.0169 0.0129 -0.0002 0.0006 -0.0175 -0.0123 ( 61.86%) -0.7865* H 3 s(100.00%) 1.0000 0.0006 173. (0.00740) BD*( 1) C 2 - H 4 ( 37.99%) 0.6164* C 2 s( 24.13%)p 3.14( 75.81%)d 0.00( 0.06%) 0.0001 -0.4912 -0.0007 0.0008 -0.8670 0.0037 -0.0343 0.0110 -0.0706 -0.0149 -0.0026 -0.0021 -0.0004 -0.0214 0.0125 ( 62.01%) -0.7875* H 4 s(100.00%) -1.0000 -0.0015 174. (0.00825) BD*( 1) C 2 - H 5 ( 38.03%) 0.6167* C 2 s( 24.44%)p 3.09( 75.50%)d 0.00( 0.06%) -0.0002 0.4944 0.0021 -0.0007 -0.3517 0.0082 0.4182 -0.0122 0.6752 0.0139 -0.0093 -0.0140 0.0167 -0.0017 0.0089 ( 61.97%) -0.7872* H 5 s(100.00%) 1.0000 0.0009 175. (0.00679) BD*( 1) C 6 - H 7 ( 37.93%) 0.6159* C 6 s( 24.29%)p 3.11( 75.65%)d 0.00( 0.06%) 0.0000 -0.4928 -0.0025 0.0006 0.2546 -0.0215 -0.3872 -0.0139 0.7356 -0.0031 0.0064 -0.0119 0.0151 0.0014 -0.0149 ( 62.07%) -0.7879* H 7 s(100.00%) -1.0000 -0.0011 176. (0.00876) BD*( 1) C 6 - H 8 ( 38.09%) 0.6171* C 6 s( 24.28%)p 3.12( 75.66%)d 0.00( 0.07%) 0.0002 -0.4927 -0.0040 0.0007 0.3522 -0.0170 -0.4211 -0.0187 -0.6742 -0.0001 0.0087 0.0149 -0.0155 0.0004 -0.0107 ( 61.91%) -0.7868* H 8 s(100.00%) -1.0000 -0.0012 177. (0.00668) BD*( 1) C 6 - H 9 ( 37.65%) 0.6136* C 6 s( 24.39%)p 3.10( 75.55%)d 0.00( 0.06%) 0.0000 -0.4938 0.0028 0.0007 -0.8654 0.0068 -0.0520 -0.0199 -0.0586 0.0039 -0.0012 -0.0033 -0.0004 -0.0214 0.0118 ( 62.35%) -0.7896* H 9 s(100.00%) -1.0000 -0.0011 178. (0.02066) BD*( 1) C 10 - C 11 ( 49.23%) 0.7016* C 10 s( 34.62%)p 1.89( 65.34%)d 0.00( 0.04%) 0.0003 -0.5884 0.0041 -0.0008 0.4143 0.0012 -0.6776 -0.0103 0.1500 0.0016 0.0140 -0.0035 0.0051 0.0064 0.0100 ( 50.77%) -0.7126* C 11 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) 0.0000 -0.5881 0.0034 -0.0022 -0.4396 -0.0155 0.6642 -0.0012 -0.1384 -0.0002 0.0137 -0.0033 0.0056 0.0073 0.0108 179. (0.37380) BD*( 2) C 10 - C 11 ( 47.79%) 0.6913* C 10 s( 0.01%)p99.99( 99.96%)d 2.32( 0.03%) 0.0001 -0.0094 -0.0060 0.0000 0.0634 0.0017 -0.1708 0.0002 -0.9831 0.0019 0.0027 0.0137 -0.0088 0.0005 0.0039 ( 52.21%) -0.7225* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0026 -0.0016 -0.0002 0.0674 -0.0001 -0.1627 0.0001 -0.9842 0.0034 -0.0019 -0.0030 0.0179 -0.0031 -0.0062 180. (0.02034) BD*( 1) C 10 - C 15 ( 49.12%) 0.7009* C 10 s( 34.43%)p 1.90( 65.53%)d 0.00( 0.04%) 0.0002 -0.5868 0.0037 -0.0004 0.3692 0.0001 0.7141 0.0110 -0.0947 -0.0003 -0.0133 0.0018 0.0037 0.0087 0.0106 ( 50.88%) -0.7133* C 15 s( 34.85%)p 1.87( 65.11%)d 0.00( 0.04%) 0.0000 -0.5903 0.0034 -0.0022 -0.3921 -0.0169 -0.6996 0.0022 0.0876 0.0002 -0.0130 0.0012 0.0039 0.0098 0.0115 181. (0.01152) BD*( 1) C 11 - C 12 ( 49.98%) 0.7070* C 11 s( 34.78%)p 1.87( 65.19%)d 0.00( 0.04%) -0.0000 -0.5896 0.0105 -0.0001 0.8046 0.0138 0.0217 -0.0311 0.0530 0.0060 -0.0034 -0.0018 0.0004 -0.0159 0.0111 ( 50.02%) -0.7072* C 12 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) 0.0002 -0.5958 0.0092 -0.0004 -0.7988 -0.0128 -0.0503 -0.0312 -0.0532 0.0046 0.0010 -0.0030 0.0007 -0.0158 0.0110 182. (0.01197) BD*( 1) C 11 - H 22 ( 37.94%) 0.6159* C 11 s( 30.58%)p 2.27( 69.36%)d 0.00( 0.06%) 0.0003 -0.5529 -0.0107 0.0017 -0.3918 0.0189 -0.7285 0.0036 0.0951 0.0018 -0.0167 0.0020 0.0041 0.0111 0.0123 ( 62.06%) -0.7878* H 22 s(100.00%) -1.0000 -0.0009 183. (0.01742) BD*( 1) C 12 - C 13 ( 50.70%) 0.7121* C 12 s( 34.39%)p 1.91( 65.56%)d 0.00( 0.05%) 0.0000 0.5864 -0.0056 0.0013 -0.3990 -0.0278 -0.6985 0.0020 0.0882 -0.0024 0.0145 -0.0016 -0.0042 -0.0096 -0.0119 ( 49.30%) -0.7021* C 13 s( 37.13%)p 1.69( 62.82%)d 0.00( 0.04%) -0.0002 0.6094 0.0041 0.0010 0.3326 -0.0206 0.7129 0.0065 -0.0947 -0.0027 0.0137 -0.0017 -0.0037 -0.0104 -0.0102 184. (0.39159) BD*( 2) C 12 - C 13 ( 46.79%) 0.6840* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0016 -0.0006 -0.0001 0.0747 -0.0007 -0.1654 0.0018 -0.9832 0.0103 -0.0015 -0.0007 0.0177 -0.0029 -0.0056 ( 53.21%) -0.7295* C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0005 -0.0005 0.0000 0.0732 -0.0008 -0.1651 0.0022 -0.9832 0.0126 -0.0023 -0.0187 -0.0116 0.0034 0.0009 185. (0.01064) BD*( 1) C 12 - H 21 ( 38.19%) 0.6180* C 12 s( 30.05%)p 2.33( 69.89%)d 0.00( 0.05%) 0.0003 -0.5481 -0.0121 0.0012 0.4424 -0.0111 -0.6934 0.0043 0.1494 -0.0014 0.0175 -0.0039 0.0060 0.0074 0.0114 ( 61.81%) -0.7862* H 21 s(100.00%) -1.0000 -0.0014 186. (0.01743) BD*( 1) C 13 - C 14 ( 49.31%) 0.7022* C 13 s( 37.10%)p 1.69( 62.86%)d 0.00( 0.04%) 0.0002 -0.6091 -0.0040 -0.0010 -0.3812 0.0199 0.6800 0.0085 -0.1429 0.0002 0.0148 -0.0033 0.0056 0.0082 0.0097 ( 50.69%) -0.7120* C 14 s( 34.42%)p 1.90( 65.53%)d 0.00( 0.05%) -0.0000 -0.5866 0.0058 -0.0013 0.4458 0.0276 -0.6598 0.0045 0.1433 0.0013 0.0155 -0.0036 0.0058 0.0072 0.0114 187. (0.02138) BD*( 1) C 13 - N 18 ( 60.14%) 0.7755* C 13 s( 25.63%)p 2.90( 74.27%)d 0.00( 0.10%) -0.0001 0.5061 -0.0133 -0.0032 -0.8588 -0.0173 -0.0398 -0.0007 -0.0569 -0.0012 0.0026 0.0037 -0.0002 0.0272 -0.0168 ( 39.86%) -0.6314* N 18 s( 37.06%)p 1.70( 62.90%)d 0.00( 0.04%) 0.0001 0.6087 0.0044 0.0012 0.7905 0.0052 0.0364 0.0002 0.0524 0.0003 0.0014 0.0026 -0.0016 0.0142 -0.0137 188. (0.01105) BD*( 1) C 14 - C 15 ( 49.93%) 0.7066* C 14 s( 35.47%)p 1.82( 64.49%)d 0.00( 0.04%) 0.0002 -0.5955 0.0088 -0.0004 -0.8000 -0.0148 -0.0236 0.0304 -0.0559 -0.0058 -0.0041 -0.0020 0.0004 -0.0153 0.0110 ( 50.07%) -0.7076* C 15 s( 34.77%)p 1.87( 65.19%)d 0.00( 0.04%) -0.0000 -0.5896 0.0106 -0.0002 0.8033 0.0116 0.0533 0.0328 0.0494 -0.0051 0.0006 -0.0026 0.0005 -0.0163 0.0110 189. (0.33298) BD*( 2) C 14 - C 15 ( 47.46%) 0.6889* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0008 -0.0008 -0.0001 0.0729 -0.0006 -0.1650 0.0019 -0.9834 0.0098 -0.0017 -0.0149 -0.0106 0.0030 0.0010 ( 52.54%) -0.7249* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0011 -0.0024 -0.0005 0.0722 0.0008 -0.1646 0.0010 -0.9835 0.0072 0.0036 0.0179 -0.0066 -0.0003 0.0039 190. (0.01063) BD*( 1) C 14 - H 17 ( 38.15%) 0.6177* C 14 s( 30.06%)p 2.33( 69.89%)d 0.00( 0.05%) -0.0003 0.5481 0.0119 -0.0013 -0.3929 0.0111 -0.7318 0.0053 0.0941 -0.0003 0.0166 -0.0020 -0.0041 -0.0100 -0.0121 ( 61.85%) -0.7865* H 17 s(100.00%) 1.0000 0.0014 191. (0.01124) BD*( 1) C 15 - H 16 ( 37.91%) 0.6157* C 15 s( 30.32%)p 2.30( 69.62%)d 0.00( 0.06%) -0.0004 0.5505 0.0110 -0.0017 0.4408 -0.0146 -0.6925 0.0031 0.1488 -0.0044 -0.0176 0.0042 -0.0066 -0.0081 -0.0115 ( 62.09%) -0.7880* H 16 s(100.00%) 1.0000 0.0016 192. (0.00431) BD*( 1) N 18 - H 19 ( 28.88%) 0.5374* N 18 s( 31.42%)p 2.18( 68.53%)d 0.00( 0.05%) 0.0001 -0.5605 0.0022 0.0004 0.4529 0.0231 -0.6767 0.0003 0.1472 0.0017 0.0153 -0.0038 0.0063 0.0070 0.0130 ( 71.12%) -0.8433* H 19 s(100.00%) -1.0000 -0.0029 193. (0.00433) BD*( 1) N 18 - H 20 ( 28.88%) 0.5374* N 18 s( 31.41%)p 2.18( 68.54%)d 0.00( 0.05%) 0.0001 -0.5605 0.0022 0.0004 0.4045 0.0230 0.7162 0.0018 -0.0903 0.0014 -0.0145 0.0014 0.0046 0.0094 0.0136 ( 71.12%) -0.8433* H 20 s(100.00%) -1.0000 -0.0029 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 31.5 304.8 34.7 306.0 3.3 149.8 124.1 1.4 2. BD ( 1) C 1 - C 6 90.7 73.1 93.4 70.7 3.7 90.3 254.1 1.4 3. BD ( 1) C 1 - C 10 93.8 182.6 96.8 184.3 3.4 87.6 2.4 1.4 5. BD ( 1) C 2 - H 3 89.3 253.1 87.3 254.1 2.3 -- -- -- 6. BD ( 1) C 2 - H 4 86.2 2.6 84.3 1.5 2.2 -- -- -- 7. BD ( 1) C 2 - H 5 39.2 130.2 37.7 130.2 1.5 -- -- -- 8. BD ( 1) C 6 - H 7 148.5 124.8 147.7 120.2 2.6 -- -- -- 9. BD ( 1) C 6 - H 8 39.2 130.2 39.4 127.3 1.9 -- -- -- 10. BD ( 1) C 6 - H 9 86.2 2.6 86.4 4.8 2.1 -- -- -- 11. BD ( 1) C 10 - C 11 100.3 122.5 100.7 121.1 1.4 80.2 304.5 2.0 12. BD ( 2) C 10 - C 11 100.3 122.5 10.5 110.9 89.9 10.2 112.5 89.7 13. BD ( 1) C 10 - C 15 83.5 241.9 83.3 243.0 1.2 96.2 59.6 2.3 14. BD ( 1) C 11 - C 12 93.8 182.6 94.1 179.3 3.3 86.6 5.7 3.1 16. BD ( 1) C 12 - C 13 83.5 241.9 84.0 238.5 3.4 97.1 66.6 4.7 17. BD ( 2) C 12 - C 13 83.5 241.9 169.5 294.3 90.0 10.4 114.0 90.0 19. BD ( 1) C 13 - C 14 79.7 302.5 79.6 297.7 4.7 100.1 125.8 3.3 21. BD ( 1) C 14 - C 15 86.2 2.6 85.7 359.5 3.2 93.1 186.0 3.5 22. BD ( 2) C 14 - C 15 86.2 2.6 169.6 293.9 90.0 10.4 114.0 90.0 25. BD ( 1) N 18 - H 19 100.3 122.5 100.2 125.1 2.6 -- -- -- 26. BD ( 1) N 18 - H 20 83.5 241.9 83.9 239.2 2.6 -- -- -- 42. LP ( 1) N 18 -- -- 10.4 113.8 -- -- -- -- 44. LP ( 2)Cl 23 -- -- 52.9 292.8 -- -- -- -- 45. LP ( 3)Cl 23 -- -- 82.1 29.0 -- -- -- -- 179. BD*( 2) C 10 - C 11 100.3 122.5 10.5 110.9 89.9 10.2 112.5 89.7 184. BD*( 2) C 12 - C 13 83.5 241.9 169.5 294.3 90.0 10.4 114.0 90.0 189. BD*( 2) C 14 - C 15 86.2 2.6 169.6 293.9 90.0 10.4 114.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 69. RY*( 1) C 6 0.86 1.39 0.031 1. BD ( 1) C 1 - C 2 / 84. RY*( 3) C 10 0.90 1.37 0.031 1. BD ( 1) C 1 - C 2 /158. RY*( 1)Cl 23 0.81 1.30 0.029 1. BD ( 1) C 1 - C 2 /169. BD*( 1) C 1 - C 6 0.98 0.96 0.027 1. BD ( 1) C 1 - C 2 /170. BD*( 1) C 1 - C 10 1.36 0.99 0.033 1. BD ( 1) C 1 - C 2 /172. BD*( 1) C 2 - H 3 0.58 1.07 0.022 1. BD ( 1) C 1 - C 2 /173. BD*( 1) C 2 - H 4 0.58 1.07 0.022 1. BD ( 1) C 1 - C 2 /175. BD*( 1) C 6 - H 7 1.66 1.06 0.038 1. BD ( 1) C 1 - C 2 /178. BD*( 1) C 10 - C 11 1.66 1.16 0.039 1. BD ( 1) C 1 - C 2 /179. BD*( 2) C 10 - C 11 1.29 0.64 0.028 2. BD ( 1) C 1 - C 6 / 56. RY*( 1) C 2 0.55 1.37 0.025 2. BD ( 1) C 1 - C 6 / 57. RY*( 2) C 2 0.58 1.48 0.026 2. BD ( 1) C 1 - C 6 / 83. RY*( 2) C 10 1.05 1.74 0.038 2. BD ( 1) C 1 - C 6 /159. RY*( 2)Cl 23 0.60 1.30 0.025 2. BD ( 1) C 1 - C 6 /168. BD*( 1) C 1 - C 2 0.95 0.96 0.027 2. BD ( 1) C 1 - C 6 /170. BD*( 1) C 1 - C 10 1.32 0.99 0.032 2. BD ( 1) C 1 - C 6 /172. BD*( 1) C 2 - H 3 1.54 1.07 0.036 2. BD ( 1) C 1 - C 6 /175. BD*( 1) C 6 - H 7 0.55 1.06 0.022 2. BD ( 1) C 1 - C 6 /177. BD*( 1) C 6 - H 9 0.66 1.07 0.024 2. BD ( 1) C 1 - C 6 /180. BD*( 1) C 10 - C 15 2.81 1.16 0.051 3. BD ( 1) C 1 - C 10 / 57. RY*( 2) C 2 0.61 1.49 0.027 3. BD ( 1) C 1 - C 10 / 70. RY*( 2) C 6 0.78 1.57 0.032 3. BD ( 1) C 1 - C 10 / 92. RY*( 1) C 11 1.11 1.86 0.041 3. BD ( 1) C 1 - C 10 /132. RY*( 1) C 15 1.26 1.87 0.044 3. BD ( 1) C 1 - C 10 /159. RY*( 2)Cl 23 0.57 1.31 0.025 3. BD ( 1) C 1 - C 10 /168. BD*( 1) C 1 - C 2 0.94 0.97 0.027 3. BD ( 1) C 1 - C 10 /169. BD*( 1) C 1 - C 6 0.84 0.97 0.025 3. BD ( 1) C 1 - C 10 /173. BD*( 1) C 2 - H 4 1.50 1.07 0.036 3. BD ( 1) C 1 - C 10 /177. BD*( 1) C 6 - H 9 1.35 1.08 0.034 3. BD ( 1) C 1 - C 10 /178. BD*( 1) C 10 - C 11 1.78 1.16 0.041 3. BD ( 1) C 1 - C 10 /180. BD*( 1) C 10 - C 15 1.78 1.16 0.041 3. BD ( 1) C 1 - C 10 /181. BD*( 1) C 11 - C 12 1.70 1.17 0.040 3. BD ( 1) C 1 - C 10 /188. BD*( 1) C 14 - C 15 1.77 1.16 0.041 4. BD ( 1) C 1 -Cl 23 / 48. RY*( 3) C 1 0.54 1.60 0.026 4. BD ( 1) C 1 -Cl 23 / 56. RY*( 1) C 2 0.88 1.46 0.032 4. BD ( 1) C 1 -Cl 23 / 69. RY*( 1) C 6 0.59 1.48 0.026 4. BD ( 1) C 1 -Cl 23 / 84. RY*( 3) C 10 0.84 1.46 0.031 4. BD ( 1) C 1 -Cl 23 /174. BD*( 1) C 2 - H 5 1.67 1.15 0.039 4. BD ( 1) C 1 -Cl 23 /176. BD*( 1) C 6 - H 8 1.70 1.15 0.039 4. BD ( 1) C 1 -Cl 23 /178. BD*( 1) C 10 - C 11 0.72 1.25 0.027 4. BD ( 1) C 1 -Cl 23 /179. BD*( 2) C 10 - C 11 1.59 0.73 0.034 5. BD ( 1) C 2 - H 3 / 47. RY*( 2) C 1 0.58 1.34 0.025 5. BD ( 1) C 2 - H 3 /169. BD*( 1) C 1 - C 6 2.86 0.86 0.044 6. BD ( 1) C 2 - H 4 / 48. RY*( 3) C 1 0.54 1.40 0.025 6. BD ( 1) C 2 - H 4 /170. BD*( 1) C 1 - C 10 2.84 0.89 0.045 7. BD ( 1) C 2 - H 5 / 46. RY*( 1) C 1 0.69 1.38 0.028 7. BD ( 1) C 2 - H 5 /171. BD*( 1) C 1 -Cl 23 4.73 0.65 0.050 8. BD ( 1) C 6 - H 7 /168. BD*( 1) C 1 - C 2 2.84 0.86 0.044 8. BD ( 1) C 6 - H 7 /182. BD*( 1) C 11 - H 22 0.75 0.97 0.024 9. BD ( 1) C 6 - H 8 /171. BD*( 1) C 1 -Cl 23 4.73 0.66 0.050 10. BD ( 1) C 6 - H 9 / 46. RY*( 1) C 1 0.60 1.38 0.026 10. BD ( 1) C 6 - H 9 /170. BD*( 1) C 1 - C 10 2.86 0.89 0.045 11. BD ( 1) C 10 - C 11 / 46. RY*( 1) C 1 0.71 1.54 0.030 11. BD ( 1) C 10 - C 11 /102. RY*( 1) C 12 0.83 1.94 0.036 11. BD ( 1) C 10 - C 11 /103. RY*( 2) C 12 1.25 1.41 0.038 11. BD ( 1) C 10 - C 11 /168. BD*( 1) C 1 - C 2 0.64 1.02 0.023 11. BD ( 1) C 10 - C 11 /170. BD*( 1) C 1 - C 10 1.94 1.06 0.041 11. BD ( 1) C 10 - C 11 /171. BD*( 1) C 1 -Cl 23 0.71 0.82 0.022 11. BD ( 1) C 10 - C 11 /180. BD*( 1) C 10 - C 15 3.22 1.22 0.056 11. BD ( 1) C 10 - C 11 /181. BD*( 1) C 11 - C 12 2.32 1.22 0.048 11. BD ( 1) C 10 - C 11 /182. BD*( 1) C 11 - H 22 1.14 1.14 0.032 11. BD ( 1) C 10 - C 11 /185. BD*( 1) C 12 - H 21 1.97 1.13 0.042 11. BD ( 1) C 10 - C 11 /191. BD*( 1) C 15 - H 16 1.86 1.14 0.041 12. BD ( 2) C 10 - C 11 /104. RY*( 3) C 12 0.63 2.03 0.035 12. BD ( 2) C 10 - C 11 /134. RY*( 3) C 15 0.75 1.99 0.038 12. BD ( 2) C 10 - C 11 /168. BD*( 1) C 1 - C 2 2.06 0.59 0.034 12. BD ( 2) C 10 - C 11 /171. BD*( 1) C 1 -Cl 23 5.30 0.39 0.044 12. BD ( 2) C 10 - C 11 /184. BD*( 2) C 12 - C 13 16.76 0.26 0.060 12. BD ( 2) C 10 - C 11 /189. BD*( 2) C 14 - C 15 21.00 0.27 0.067 13. BD ( 1) C 10 - C 15 / 46. RY*( 1) C 1 1.04 1.54 0.036 13. BD ( 1) C 10 - C 15 / 93. RY*( 2) C 11 0.70 1.57 0.030 13. BD ( 1) C 10 - C 15 /122. RY*( 1) C 14 0.83 1.94 0.036 13. BD ( 1) C 10 - C 15 /123. RY*( 2) C 14 1.29 1.41 0.038 13. BD ( 1) C 10 - C 15 /169. BD*( 1) C 1 - C 6 0.94 1.02 0.028 13. BD ( 1) C 10 - C 15 /170. BD*( 1) C 1 - C 10 1.81 1.06 0.039 13. BD ( 1) C 10 - C 15 /178. BD*( 1) C 10 - C 11 3.23 1.22 0.056 13. BD ( 1) C 10 - C 15 /182. BD*( 1) C 11 - H 22 1.93 1.14 0.042 13. BD ( 1) C 10 - C 15 /188. BD*( 1) C 14 - C 15 2.15 1.22 0.046 13. BD ( 1) C 10 - C 15 /190. BD*( 1) C 14 - H 17 2.00 1.13 0.043 13. BD ( 1) C 10 - C 15 /191. BD*( 1) C 15 - H 16 1.00 1.14 0.030 14. BD ( 1) C 11 - C 12 / 83. RY*( 2) C 10 2.04 1.80 0.054 14. BD ( 1) C 11 - C 12 /112. RY*( 1) C 13 1.93 1.72 0.052 14. BD ( 1) C 11 - C 12 /113. RY*( 2) C 13 0.61 1.92 0.031 14. BD ( 1) C 11 - C 12 /170. BD*( 1) C 1 - C 10 3.41 1.05 0.054 14. BD ( 1) C 11 - C 12 /178. BD*( 1) C 10 - C 11 2.67 1.22 0.051 14. BD ( 1) C 11 - C 12 /182. BD*( 1) C 11 - H 22 1.04 1.14 0.031 14. BD ( 1) C 11 - C 12 /183. BD*( 1) C 12 - C 13 2.30 1.21 0.047 14. BD ( 1) C 11 - C 12 /185. BD*( 1) C 12 - H 21 1.06 1.13 0.031 14. BD ( 1) C 11 - C 12 /187. BD*( 1) C 13 - N 18 3.99 0.98 0.056 15. BD ( 1) C 11 - H 22 / 82. RY*( 1) C 10 1.42 1.76 0.045 15. BD ( 1) C 11 - H 22 /102. RY*( 1) C 12 1.13 1.79 0.040 15. BD ( 1) C 11 - H 22 /177. BD*( 1) C 6 - H 9 0.56 0.98 0.021 15. BD ( 1) C 11 - H 22 /178. BD*( 1) C 10 - C 11 1.09 1.07 0.030 15. BD ( 1) C 11 - H 22 /180. BD*( 1) C 10 - C 15 3.74 1.07 0.057 15. BD ( 1) C 11 - H 22 /181. BD*( 1) C 11 - C 12 0.67 1.07 0.024 15. BD ( 1) C 11 - H 22 /183. BD*( 1) C 12 - C 13 3.22 1.06 0.052 16. BD ( 1) C 12 - C 13 / 92. RY*( 1) C 11 0.99 1.93 0.039 16. BD ( 1) C 12 - C 13 / 93. RY*( 2) C 11 1.02 1.59 0.036 16. BD ( 1) C 12 - C 13 /123. RY*( 2) C 14 0.79 1.43 0.030 16. BD ( 1) C 12 - C 13 /144. RY*( 1) N 18 0.59 2.15 0.032 16. BD ( 1) C 12 - C 13 /181. BD*( 1) C 11 - C 12 1.99 1.24 0.044 16. BD ( 1) C 12 - C 13 /182. BD*( 1) C 11 - H 22 1.92 1.15 0.042 16. BD ( 1) C 12 - C 13 /185. BD*( 1) C 12 - H 21 1.04 1.15 0.031 16. BD ( 1) C 12 - C 13 /186. BD*( 1) C 13 - C 14 2.71 1.22 0.051 16. BD ( 1) C 12 - C 13 /190. BD*( 1) C 14 - H 17 1.89 1.15 0.042 16. BD ( 1) C 12 - C 13 /193. BD*( 1) N 18 - H 20 1.06 1.06 0.030 17. BD ( 2) C 12 - C 13 / 95. RY*( 4) C 11 1.51 1.04 0.039 17. BD ( 2) C 12 - C 13 /125. RY*( 4) C 14 1.44 1.12 0.040 17. BD ( 2) C 12 - C 13 /145. RY*( 2) N 18 0.82 1.10 0.030 17. BD ( 2) C 12 - C 13 /179. BD*( 2) C 10 - C 11 21.33 0.27 0.069 17. BD ( 2) C 12 - C 13 /189. BD*( 2) C 14 - C 15 16.86 0.27 0.061 18. BD ( 1) C 12 - H 21 / 92. RY*( 1) C 11 1.01 1.76 0.038 18. BD ( 1) C 12 - H 21 /113. RY*( 2) C 13 1.46 1.77 0.046 18. BD ( 1) C 12 - H 21 /178. BD*( 1) C 10 - C 11 3.26 1.07 0.053 18. BD ( 1) C 12 - H 21 /181. BD*( 1) C 11 - C 12 0.71 1.07 0.025 18. BD ( 1) C 12 - H 21 /183. BD*( 1) C 12 - C 13 0.68 1.06 0.024 18. BD ( 1) C 12 - H 21 /186. BD*( 1) C 13 - C 14 3.71 1.06 0.056 19. BD ( 1) C 13 - C 14 /103. RY*( 2) C 12 0.78 1.43 0.030 19. BD ( 1) C 13 - C 14 /132. RY*( 1) C 15 0.70 1.94 0.033 19. BD ( 1) C 13 - C 14 /133. RY*( 2) C 15 1.40 1.47 0.041 19. BD ( 1) C 13 - C 14 /144. RY*( 1) N 18 0.59 2.15 0.032 19. BD ( 1) C 13 - C 14 /183. BD*( 1) C 12 - C 13 2.71 1.23 0.051 19. BD ( 1) C 13 - C 14 /185. BD*( 1) C 12 - H 21 1.89 1.15 0.042 19. BD ( 1) C 13 - C 14 /188. BD*( 1) C 14 - C 15 1.98 1.23 0.044 19. BD ( 1) C 13 - C 14 /190. BD*( 1) C 14 - H 17 1.03 1.15 0.031 19. BD ( 1) C 13 - C 14 /191. BD*( 1) C 15 - H 16 1.90 1.16 0.042 19. BD ( 1) C 13 - C 14 /192. BD*( 1) N 18 - H 19 1.06 1.06 0.030 20. BD ( 1) C 13 - N 18 /181. BD*( 1) C 11 - C 12 1.55 1.25 0.039 20. BD ( 1) C 13 - N 18 /188. BD*( 1) C 14 - C 15 1.55 1.25 0.039 21. BD ( 1) C 14 - C 15 / 82. RY*( 1) C 10 1.81 1.90 0.053 21. BD ( 1) C 14 - C 15 /112. RY*( 1) C 13 1.93 1.72 0.052 21. BD ( 1) C 14 - C 15 /113. RY*( 2) C 13 0.61 1.92 0.031 21. BD ( 1) C 14 - C 15 /170. BD*( 1) C 1 - C 10 3.27 1.05 0.053 21. BD ( 1) C 14 - C 15 /180. BD*( 1) C 10 - C 15 2.55 1.22 0.050 21. BD ( 1) C 14 - C 15 /186. BD*( 1) C 13 - C 14 2.27 1.21 0.047 21. BD ( 1) C 14 - C 15 /187. BD*( 1) C 13 - N 18 3.99 0.98 0.056 21. BD ( 1) C 14 - C 15 /190. BD*( 1) C 14 - H 17 1.04 1.13 0.031 21. BD ( 1) C 14 - C 15 /191. BD*( 1) C 15 - H 16 0.97 1.14 0.030 22. BD ( 2) C 14 - C 15 /117. RY*( 6) C 13 0.52 0.92 0.021 22. BD ( 2) C 14 - C 15 /179. BD*( 2) C 10 - C 11 17.19 0.27 0.062 22. BD ( 2) C 14 - C 15 /184. BD*( 2) C 12 - C 13 21.19 0.27 0.069 23. BD ( 1) C 14 - H 17 /113. RY*( 2) C 13 1.46 1.77 0.046 23. BD ( 1) C 14 - H 17 /132. RY*( 1) C 15 1.00 1.78 0.038 23. BD ( 1) C 14 - H 17 /180. BD*( 1) C 10 - C 15 3.19 1.07 0.052 23. BD ( 1) C 14 - H 17 /183. BD*( 1) C 12 - C 13 3.72 1.06 0.056 23. BD ( 1) C 14 - H 17 /186. BD*( 1) C 13 - C 14 0.67 1.06 0.024 23. BD ( 1) C 14 - H 17 /188. BD*( 1) C 14 - C 15 0.69 1.07 0.024 24. BD ( 1) C 15 - H 16 / 82. RY*( 1) C 10 1.19 1.75 0.041 24. BD ( 1) C 15 - H 16 /122. RY*( 1) C 14 1.06 1.79 0.039 24. BD ( 1) C 15 - H 16 /178. BD*( 1) C 10 - C 11 3.92 1.07 0.058 24. BD ( 1) C 15 - H 16 /180. BD*( 1) C 10 - C 15 0.95 1.07 0.028 24. BD ( 1) C 15 - H 16 /186. BD*( 1) C 13 - C 14 3.26 1.06 0.052 24. BD ( 1) C 15 - H 16 /188. BD*( 1) C 14 - C 15 0.64 1.07 0.023 25. BD ( 1) N 18 - H 19 /112. RY*( 1) C 13 1.72 1.68 0.048 25. BD ( 1) N 18 - H 19 /186. BD*( 1) C 13 - C 14 2.36 1.17 0.047 26. BD ( 1) N 18 - H 20 /112. RY*( 1) C 13 1.73 1.68 0.048 26. BD ( 1) N 18 - H 20 /183. BD*( 1) C 12 - C 13 2.36 1.17 0.047 27. CR ( 1) C 1 / 58. RY*( 3) C 2 0.78 11.19 0.084 27. CR ( 1) C 1 / 71. RY*( 3) C 6 0.85 11.25 0.087 27. CR ( 1) C 1 / 82. RY*( 1) C 10 0.92 11.36 0.091 27. CR ( 1) C 1 /171. BD*( 1) C 1 -Cl 23 1.65 10.27 0.118 27. CR ( 1) C 1 /178. BD*( 1) C 10 - C 11 0.52 10.67 0.067 27. CR ( 1) C 1 /180. BD*( 1) C 10 - C 15 0.52 10.67 0.067 28. CR ( 1) C 2 / 46. RY*( 1) C 1 0.84 10.92 0.086 28. CR ( 1) C 2 / 47. RY*( 2) C 1 0.91 10.88 0.089 29. CR ( 1) C 6 / 46. RY*( 1) C 1 1.67 10.92 0.121 30. CR ( 1) C 10 / 47. RY*( 2) C 1 1.58 10.88 0.117 30. CR ( 1) C 10 / 93. RY*( 2) C 11 1.20 10.95 0.102 30. CR ( 1) C 10 /133. RY*( 2) C 15 1.42 10.83 0.111 30. CR ( 1) C 10 /181. BD*( 1) C 11 - C 12 0.61 10.60 0.072 30. CR ( 1) C 10 /182. BD*( 1) C 11 - H 22 0.63 10.51 0.073 30. CR ( 1) C 10 /188. BD*( 1) C 14 - C 15 0.59 10.59 0.071 30. CR ( 1) C 10 /191. BD*( 1) C 15 - H 16 0.60 10.52 0.071 31. CR ( 1) C 11 / 82. RY*( 1) C 10 1.44 11.29 0.114 31. CR ( 1) C 11 / 83. RY*( 2) C 10 0.78 11.19 0.083 31. CR ( 1) C 11 /103. RY*( 2) C 12 1.44 10.79 0.111 31. CR ( 1) C 11 /157. RY*( 1) H 22 0.52 10.71 0.067 31. CR ( 1) C 11 /170. BD*( 1) C 1 - C 10 0.91 10.44 0.088 31. CR ( 1) C 11 /180. BD*( 1) C 10 - C 15 0.89 10.60 0.087 31. CR ( 1) C 11 /183. BD*( 1) C 12 - C 13 0.70 10.59 0.077 31. CR ( 1) C 11 /185. BD*( 1) C 12 - H 21 0.60 10.52 0.071 32. CR ( 1) C 12 / 93. RY*( 2) C 11 1.37 10.96 0.109 32. CR ( 1) C 12 / 96. RY*( 5) C 11 0.56 11.13 0.071 32. CR ( 1) C 12 /112. RY*( 1) C 13 2.03 11.10 0.134 32. CR ( 1) C 12 /113. RY*( 2) C 13 0.59 11.31 0.073 32. CR ( 1) C 12 /178. BD*( 1) C 10 - C 11 0.73 10.60 0.079 32. CR ( 1) C 12 /182. BD*( 1) C 11 - H 22 0.63 10.52 0.073 32. CR ( 1) C 12 /186. BD*( 1) C 13 - C 14 0.84 10.59 0.085 32. CR ( 1) C 12 /187. BD*( 1) C 13 - N 18 0.78 10.37 0.081 33. CR ( 1) C 13 /103. RY*( 2) C 12 1.22 10.85 0.103 33. CR ( 1) C 13 /123. RY*( 2) C 14 1.24 10.85 0.104 33. CR ( 1) C 13 /181. BD*( 1) C 11 - C 12 0.58 10.67 0.070 33. CR ( 1) C 13 /183. BD*( 1) C 12 - C 13 0.55 10.65 0.069 33. CR ( 1) C 13 /185. BD*( 1) C 12 - H 21 0.61 10.58 0.072 33. CR ( 1) C 13 /186. BD*( 1) C 13 - C 14 0.55 10.65 0.068 33. CR ( 1) C 13 /187. BD*( 1) C 13 - N 18 0.86 10.43 0.085 33. CR ( 1) C 13 /188. BD*( 1) C 14 - C 15 0.57 10.66 0.070 33. CR ( 1) C 13 /190. BD*( 1) C 14 - H 17 0.61 10.58 0.072 34. CR ( 1) C 14 /112. RY*( 1) C 13 2.04 11.10 0.134 34. CR ( 1) C 14 /113. RY*( 2) C 13 0.59 11.31 0.073 34. CR ( 1) C 14 /133. RY*( 2) C 15 1.19 10.84 0.101 34. CR ( 1) C 14 /136. RY*( 5) C 15 0.57 11.16 0.071 34. CR ( 1) C 14 /180. BD*( 1) C 10 - C 15 0.70 10.60 0.077 34. CR ( 1) C 14 /183. BD*( 1) C 12 - C 13 0.84 10.60 0.085 34. CR ( 1) C 14 /187. BD*( 1) C 13 - N 18 0.78 10.37 0.081 34. CR ( 1) C 14 /191. BD*( 1) C 15 - H 16 0.62 10.53 0.072 35. CR ( 1) C 15 / 83. RY*( 2) C 10 2.18 11.19 0.140 35. CR ( 1) C 15 /123. RY*( 2) C 14 1.43 10.79 0.111 35. CR ( 1) C 15 /170. BD*( 1) C 1 - C 10 0.85 10.44 0.085 35. CR ( 1) C 15 /178. BD*( 1) C 10 - C 11 0.90 10.60 0.087 35. CR ( 1) C 15 /186. BD*( 1) C 13 - C 14 0.70 10.59 0.077 35. CR ( 1) C 15 /190. BD*( 1) C 14 - H 17 0.60 10.52 0.071 36. CR ( 1) N 18 /113. RY*( 2) C 13 1.37 15.48 0.130 36. CR ( 1) N 18 /116. RY*( 5) C 13 0.67 15.17 0.090 38. CR ( 2)Cl 23 / 48. RY*( 3) C 1 2.34 11.45 0.146 42. LP ( 1) N 18 /114. RY*( 3) C 13 1.17 2.10 0.046 42. LP ( 1) N 18 /184. BD*( 2) C 12 - C 13 24.03 0.26 0.076 43. LP ( 1)Cl 23 / 46. RY*( 1) C 1 0.62 1.79 0.030 43. LP ( 1)Cl 23 / 48. RY*( 3) C 1 4.40 1.81 0.080 44. LP ( 2)Cl 23 / 46. RY*( 1) C 1 1.00 1.18 0.031 44. LP ( 2)Cl 23 /168. BD*( 1) C 1 - C 2 4.46 0.65 0.048 44. LP ( 2)Cl 23 /169. BD*( 1) C 1 - C 6 2.07 0.66 0.033 44. LP ( 2)Cl 23 /170. BD*( 1) C 1 - C 10 0.50 0.69 0.017 44. LP ( 2)Cl 23 /174. BD*( 1) C 2 - H 5 1.09 0.76 0.026 45. LP ( 3)Cl 23 / 47. RY*( 2) C 1 0.99 1.14 0.030 45. LP ( 3)Cl 23 /169. BD*( 1) C 1 - C 6 2.53 0.66 0.036 45. LP ( 3)Cl 23 /170. BD*( 1) C 1 - C 10 4.40 0.69 0.049 45. LP ( 3)Cl 23 /176. BD*( 1) C 6 - H 8 0.65 0.75 0.020 45. LP ( 3)Cl 23 /179. BD*( 2) C 10 - C 11 1.02 0.34 0.018 179. BD*( 2) C 10 - C 11 / 84. RY*( 3) C 10 0.71 0.72 0.047 179. BD*( 2) C 10 - C 11 / 94. RY*( 3) C 11 0.62 1.81 0.069 179. BD*( 2) C 10 - C 11 / 95. RY*( 4) C 11 1.34 0.76 0.066 179. BD*( 2) C 10 - C 11 /168. BD*( 1) C 1 - C 2 0.81 0.32 0.032 179. BD*( 2) C 10 - C 11 /171. BD*( 1) C 1 -Cl 23 4.41 0.12 0.044 184. BD*( 2) C 12 - C 13 /105. RY*( 4) C 12 2.62 0.79 0.092 184. BD*( 2) C 12 - C 13 /117. RY*( 6) C 13 0.96 0.65 0.050 184. BD*( 2) C 12 - C 13 /125. RY*( 4) C 14 0.66 0.85 0.048 189. BD*( 2) C 14 - C 15 /124. RY*( 3) C 14 0.72 1.70 0.077 189. BD*( 2) C 14 - C 15 /125. RY*( 4) C 14 0.68 0.85 0.053 189. BD*( 2) C 14 - C 15 /135. RY*( 4) C 15 2.04 0.83 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H12NCl) 1. BD ( 1) C 1 - C 2 1.97946 -0.60397 175(v),178(v),179(v),170(g) 169(g),84(v),69(v),158(v) 173(g),172(g) 2. BD ( 1) C 1 - C 6 1.98321 -0.60526 180(v),172(v),170(g),83(v) 168(g),177(g),159(v),57(v) 56(v),175(g) 3. BD ( 1) C 1 - C 10 1.97301 -0.61215 178(g),180(g),188(v),181(v) 173(v),177(v),132(v),92(v) 168(g),169(g),70(v),57(v) 159(v) 4. BD ( 1) C 1 -Cl 23 1.98009 -0.69554 179(v),176(v),174(v),56(v) 84(v),178(v),69(v),48(g) 5. BD ( 1) C 2 - H 3 1.98828 -0.49946 169(v),47(v) 6. BD ( 1) C 2 - H 4 1.98892 -0.49713 170(v),48(v) 7. BD ( 1) C 2 - H 5 1.98229 -0.49994 171(v),46(v) 8. BD ( 1) C 6 - H 7 1.98816 -0.50105 168(v),182(r) 9. BD ( 1) C 6 - H 8 1.98247 -0.50353 171(v) 10. BD ( 1) C 6 - H 9 1.98942 -0.49872 170(v),46(v) 11. BD ( 1) C 10 - C 11 1.97642 -0.66708 180(g),181(g),185(v),170(g) 191(v),103(v),182(g),102(v) 171(v),46(v),168(v) 12. BD ( 2) C 10 - C 11 1.67404 -0.23275 189(v),184(v),171(v),168(v) 134(v),104(v) 13. BD ( 1) C 10 - C 15 1.97784 -0.66707 178(g),188(g),190(v),182(v) 170(g),123(v),46(v),191(g) 169(v),122(v),93(v) 14. BD ( 1) C 11 - C 12 1.97696 -0.66492 187(v),170(v),178(g),183(g) 83(v),112(v),185(g),182(g) 113(v) 15. BD ( 1) C 11 - H 22 1.98137 -0.51872 180(v),183(v),82(v),102(v) 178(g),181(g),177(r) 16. BD ( 1) C 12 - C 13 1.97995 -0.68105 186(g),181(g),182(v),190(v) 193(v),185(g),93(v),92(v) 123(v),144(v) 17. BD ( 2) C 12 - C 13 1.64240 -0.23688 179(v),189(v),95(v),125(v) 145(v) 18. BD ( 1) C 12 - H 21 1.98223 -0.51654 186(v),178(v),113(v),92(v) 181(g),183(g) 19. BD ( 1) C 13 - C 14 1.97999 -0.68182 183(g),188(g),191(v),185(v) 133(v),192(v),190(g),103(v) 132(v),144(v) 20. BD ( 1) C 13 - N 18 1.99297 -0.69677 188(v),181(v) 21. BD ( 1) C 14 - C 15 1.97733 -0.66489 187(v),170(v),180(g),186(g) 112(v),82(v),190(g),191(g) 113(v) 22. BD ( 2) C 14 - C 15 1.70534 -0.23532 184(v),179(v),117(v) 23. BD ( 1) C 14 - H 17 1.98232 -0.51683 183(v),180(v),113(v),132(v) 188(g),186(g) 24. BD ( 1) C 15 - H 16 1.98207 -0.51668 178(v),186(v),82(v),122(v) 180(g),188(g) 25. BD ( 1) N 18 - H 19 1.99413 -0.62253 186(v),112(v) 26. BD ( 1) N 18 - H 20 1.99415 -0.62249 183(v),112(v) 27. CR ( 1) C 1 1.99889 -10.11992 171(g),82(v),71(v),58(v) 180(v),178(v) 28. CR ( 1) C 2 1.99933 -10.04389 47(v),46(v) 29. CR ( 1) C 6 1.99934 -10.04382 46(v) 30. CR ( 1) C 10 1.99899 -10.04406 47(v),133(v),93(v),182(v) 181(v),191(v),188(v) 31. CR ( 1) C 11 1.99907 -10.04926 82(v),103(v),170(v),180(v) 83(v),183(v),185(v),157(v) 32. CR ( 1) C 12 1.99904 -10.04954 112(v),93(v),186(v),187(v) 178(v),182(v),113(v),96(v) 33. CR ( 1) C 13 1.99889 -10.11056 123(v),103(v),187(g),185(v) 190(v),181(v),188(v),183(g) 186(g) 34. CR ( 1) C 14 1.99904 -10.05077 112(v),133(v),183(v),187(v) 180(v),191(v),113(v),136(v) 35. CR ( 1) C 15 1.99907 -10.05050 83(v),123(v),178(v),170(v) 186(v),190(v) 36. CR ( 1) N 18 1.99962 -14.22189 113(v),116(v) 37. CR ( 1)Cl 23 2.00000 -100.06543 38. CR ( 2)Cl 23 1.99977 -10.54957 48(v) 39. CR ( 3)Cl 23 1.99997 -7.18828 40. CR ( 4)Cl 23 1.99997 -7.18880 41. CR ( 5)Cl 23 1.99993 -7.19139 42. LP ( 1) N 18 1.85969 -0.23015 184(v),114(v) 43. LP ( 1)Cl 23 1.99250 -0.91196 48(v),46(v) 44. LP ( 2)Cl 23 1.96715 -0.29782 168(v),169(v),174(r),46(v) 45. LP ( 3)Cl 23 1.96498 -0.29782 170(v),169(v),179(r),47(v) 176(r) 46. RY*( 1) C 1 0.00775 0.87743 47. RY*( 2) C 1 0.00545 0.83757 48. RY*( 3) C 1 0.00528 0.90199 49. RY*( 4) C 1 0.00104 1.93991 50. RY*( 5) C 1 0.00063 2.06563 51. RY*( 6) C 1 0.00053 2.01437 52. RY*( 7) C 1 0.00048 2.26220 53. RY*( 8) C 1 0.00036 2.01998 54. RY*( 9) C 1 0.00019 1.67222 55. RY*( 10) C 1 0.00001 4.27241 56. RY*( 1) C 2 0.00280 0.76566 57. RY*( 2) C 2 0.00228 0.87415 58. RY*( 3) C 2 0.00099 1.07121 59. RY*( 4) C 2 0.00017 1.57696 60. RY*( 5) C 2 0.00014 1.61803 61. RY*( 6) C 2 0.00009 1.96213 62. RY*( 7) C 2 0.00002 2.23589 63. RY*( 8) C 2 0.00000 1.93540 64. RY*( 9) C 2 0.00001 1.94962 65. RY*( 10) C 2 0.00000 3.88734 66. RY*( 1) H 3 0.00091 0.71086 67. RY*( 1) H 4 0.00132 0.65836 68. RY*( 1) H 5 0.00091 0.65937 69. RY*( 1) C 6 0.00262 0.78129 70. RY*( 2) C 6 0.00239 0.96184 71. RY*( 3) C 6 0.00100 1.13505 72. RY*( 4) C 6 0.00019 1.43463 73. RY*( 5) C 6 0.00011 1.76497 74. RY*( 6) C 6 0.00005 1.93397 75. RY*( 7) C 6 0.00003 2.16211 76. RY*( 8) C 6 0.00003 2.07702 77. RY*( 9) C 6 0.00001 1.93679 78. RY*( 10) C 6 0.00000 3.83103 79. RY*( 1) H 7 0.00124 0.71543 80. RY*( 1) H 8 0.00104 0.69165 81. RY*( 1) H 9 0.00113 0.65201 82. RY*( 1) C 10 0.00512 1.23646 83. RY*( 2) C 10 0.00478 1.13841 84. RY*( 3) C 10 0.00326 0.76235 85. RY*( 4) C 10 0.00134 1.08014 86. RY*( 5) C 10 0.00064 1.93168 87. RY*( 6) C 10 0.00022 2.08147 88. RY*( 7) C 10 0.00014 2.25794 89. RY*( 8) C 10 0.00007 2.29808 90. RY*( 9) C 10 0.00006 3.06747 91. RY*( 10) C 10 0.00002 3.48073 92. RY*( 1) C 11 0.00435 1.24507 93. RY*( 2) C 11 0.00270 0.90551 94. RY*( 3) C 11 0.00081 1.84697 95. RY*( 4) C 11 0.00039 0.80228 96. RY*( 5) C 11 0.00031 1.08092 97. RY*( 6) C 11 0.00007 2.45229 98. RY*( 7) C 11 0.00004 3.29369 99. RY*( 8) C 11 0.00004 2.22651 100. RY*( 9) C 11 0.00002 1.82169 101. RY*( 10) C 11 0.00001 3.04293 102. RY*( 1) C 12 0.00419 1.27274 103. RY*( 2) C 12 0.00243 0.74366 104. RY*( 3) C 12 0.00056 1.79448 105. RY*( 4) C 12 0.00049 0.82078 106. RY*( 5) C 12 0.00030 1.14025 107. RY*( 6) C 12 0.00007 2.38096 108. RY*( 7) C 12 0.00004 3.58999 109. RY*( 8) C 12 0.00002 1.81377 110. RY*( 9) C 12 0.00001 2.18738 111. RY*( 10) C 12 0.00001 2.79069 112. RY*( 1) C 13 0.00661 1.05357 113. RY*( 2) C 13 0.00449 1.25660 114. RY*( 3) C 13 0.00148 1.87293 115. RY*( 4) C 13 0.00068 1.91024 116. RY*( 5) C 13 0.00023 0.94955 117. RY*( 6) C 13 0.00017 0.68317 118. RY*( 7) C 13 0.00014 2.35176 119. RY*( 8) C 13 0.00013 2.18614 120. RY*( 9) C 13 0.00006 3.77543 121. RY*( 10) C 13 0.00001 2.71086 122. RY*( 1) C 14 0.00411 1.27152 123. RY*( 2) C 14 0.00246 0.74409 124. RY*( 3) C 14 0.00058 1.73707 125. RY*( 4) C 14 0.00045 0.88208 126. RY*( 5) C 14 0.00029 1.11762 127. RY*( 6) C 14 0.00007 2.39477 128. RY*( 7) C 14 0.00004 3.56149 129. RY*( 8) C 14 0.00002 1.79659 130. RY*( 9) C 14 0.00001 2.19543 131. RY*( 10) C 14 0.00001 2.81286 132. RY*( 1) C 15 0.00461 1.26268 133. RY*( 2) C 15 0.00296 0.78734 134. RY*( 3) C 15 0.00079 1.75465 135. RY*( 4) C 15 0.00043 0.86345 136. RY*( 5) C 15 0.00032 1.10671 137. RY*( 6) C 15 0.00008 2.43297 138. RY*( 7) C 15 0.00003 4.11247 139. RY*( 8) C 15 0.00003 1.83826 140. RY*( 9) C 15 0.00003 2.22920 141. RY*( 10) C 15 0.00002 2.23109 142. RY*( 1) H 16 0.00100 0.62334 143. RY*( 1) H 17 0.00091 0.57244 144. RY*( 1) N 18 0.00137 1.47051 145. RY*( 2) N 18 0.00116 0.86738 146. RY*( 3) N 18 0.00011 0.92217 147. RY*( 4) N 18 0.00004 1.85710 148. RY*( 5) N 18 0.00003 2.48001 149. RY*( 6) N 18 0.00001 2.02299 150. RY*( 7) N 18 0.00000 1.73038 151. RY*( 8) N 18 0.00001 1.73880 152. RY*( 9) N 18 0.00001 2.91634 153. RY*( 10) N 18 0.00001 1.94776 154. RY*( 1) H 19 0.00086 0.59804 155. RY*( 1) H 20 0.00087 0.59802 156. RY*( 1) H 21 0.00092 0.57235 157. RY*( 1) H 22 0.00091 0.65978 158. RY*( 1)Cl 23 0.00282 0.69746 159. RY*( 2)Cl 23 0.00274 0.69883 160. RY*( 3)Cl 23 0.00126 0.57306 161. RY*( 4)Cl 23 0.00010 0.85417 162. RY*( 5)Cl 23 0.00008 1.15047 163. RY*( 6)Cl 23 0.00004 0.89442 164. RY*( 7)Cl 23 0.00004 0.83850 165. RY*( 8)Cl 23 0.00001 0.90104 166. RY*( 9)Cl 23 0.00000 4.25285 167. RY*( 10)Cl 23 0.00001 0.69677 168. BD*( 1) C 1 - C 2 0.02910 0.35569 169. BD*( 1) C 1 - C 6 0.02631 0.35792 170. BD*( 1) C 1 - C 10 0.04362 0.38916 171. BD*( 1) C 1 -Cl 23 0.05486 0.15489 172. BD*( 1) C 2 - H 3 0.00654 0.46350 173. BD*( 1) C 2 - H 4 0.00740 0.46231 174. BD*( 1) C 2 - H 5 0.00825 0.45745 175. BD*( 1) C 6 - H 7 0.00679 0.45534 176. BD*( 1) C 6 - H 8 0.00876 0.44971 177. BD*( 1) C 6 - H 9 0.00668 0.46575 178. BD*( 1) C 10 - C 11 0.02066 0.55252 179. BD*( 2) C 10 - C 11 0.37380 0.03784 189(v),184(v),171(v),95(g) 168(v),84(g),94(g) 180. BD*( 1) C 10 - C 15 0.02034 0.55266 181. BD*( 1) C 11 - C 12 0.01152 0.55479 182. BD*( 1) C 11 - H 22 0.01197 0.47078 183. BD*( 1) C 12 - C 13 0.01742 0.54425 184. BD*( 2) C 12 - C 13 0.39159 0.03200 189(v),179(v),105(g),117(g) 125(v) 185. BD*( 1) C 12 - H 21 0.01064 0.46604 186. BD*( 1) C 13 - C 14 0.01743 0.54387 187. BD*( 1) C 13 - N 18 0.02138 0.31547 188. BD*( 1) C 14 - C 15 0.01105 0.55069 189. BD*( 2) C 14 - C 15 0.33298 0.03272 184(v),179(v),135(g),124(g) 125(g) 190. BD*( 1) C 14 - H 17 0.01063 0.46639 191. BD*( 1) C 15 - H 16 0.01124 0.47435 192. BD*( 1) N 18 - H 19 0.00431 0.37955 193. BD*( 1) N 18 - H 20 0.00433 0.37962 ------------------------------- Total Lewis 88.41005 ( 98.2334%) Valence non-Lewis 1.46962 ( 1.6329%) Rydberg non-Lewis 0.12033 ( 0.1337%) ------------------------------- Total unit 1 90.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C9H12Cl1N1\AVANAARTSEN\03-Mar -2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\4-(2-chloropropan-2-yl)aniline\\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.,2,127.6507612,0\C,11,1 .4245,10,120.,1,-180.,0\C,12,1.4245,11,120.,10,0.00000148,0\C,13,1.424 5,12,120.,11,-0.00000191,0\C,14,1.4245,13,120.,12,0.00000191,0\H,15,1. 09,14,120.,13,-179.9999988,0\H,14,1.09,13,120.,12,180.,0\N,13,1.52,14, 120.,15,180.,0\H,18,1.07,13,120.,14,180.,0\H,18,1.07,13,120.,14,0.0000 0121,0\H,12,1.09,13,120.,14,-180.,0\H,11,1.09,12,120.,13,179.9999988,0 \Cl,1,1.76,2,109.47122063,3,-60.,0\\Version=ES64L-G16RevB.01\State=1-A \HF=-865.1107583\RMSD=5.800e-09\Dipole=-0.052562,-1.1390856,0.0652662\ Quadrupole=2.7259091,-1.1677064,-1.5582028,-4.4025627,0.9658051,5.0319 82\PG=C01 [X(C9H12Cl1N1)]\\@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 3 minutes 15.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 15.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:56:21 2019.