Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609248/Gau-6387.inp" -scrdir="/scratch/webmo-5066/609248/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6388. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------- C9H10O2NCl ---------- 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 12 A16 11 D15 0 O 18 B18 13 A17 12 D16 0 O 18 B19 13 A18 12 D17 0 H 12 B20 11 A19 10 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 1.258 B19 1.48 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 0. 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 1.267330 2.195079 0.412349 12 6 0 1.938845 3.358179 -0.062484 13 6 0 2.068994 3.583603 -1.463000 14 6 0 1.527628 2.645929 -2.388683 15 6 0 0.856112 1.482829 -1.913849 16 1 0 0.441869 0.765339 -2.622164 17 1 0 1.627215 2.818419 -3.460331 18 7 0 2.785529 4.824678 -1.969667 19 8 0 2.900466 5.023755 -3.206486 20 8 0 3.347988 5.798886 -1.007918 21 1 0 2.353089 4.075669 0.645831 22 1 0 1.167742 2.022589 1.483997 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 2.740870 3.462461 11 C 2.567982 2.774184 2.664366 2.664366 3.861757 12 C 3.878194 4.195765 3.996506 3.996506 5.284593 13 C 4.389000 5.112823 5.025812 5.025812 6.165724 14 C 3.878194 4.976860 5.066785 5.066785 5.923818 15 C 2.567982 3.854969 4.098670 4.098670 4.698708 16 H 2.767081 4.254950 4.626989 4.626989 4.912593 17 H 4.750285 5.966123 6.088665 6.088665 6.863323 18 N 5.909000 6.584410 6.431776 6.431776 7.651356 19 O 6.628150 7.495328 7.406467 7.406467 8.528772 20 O 6.771411 7.164355 6.891036 6.891036 8.254088 21 H 4.750285 4.790370 4.466447 4.466447 5.870113 22 H 2.767081 2.336156 2.070346 2.070346 3.389188 23 Cl 1.760000 2.697431 2.881730 3.663345 2.881730 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 3.462461 2.740870 0.000000 11 C 3.615192 4.034316 4.504074 3.531624 1.424500 12 C 4.793533 5.014869 5.770654 4.620127 2.467306 13 C 5.112823 5.025812 6.165724 5.025812 2.849000 14 C 4.404045 4.061459 5.451431 4.505418 2.467306 15 C 3.080141 2.760841 4.087094 3.380174 1.424500 16 H 2.935876 2.282590 3.827315 3.453084 2.184034 17 H 5.109735 4.568702 6.133512 5.252296 3.454536 18 N 6.584410 6.431776 7.651355 6.431776 4.369000 19 O 7.171785 6.837509 8.245878 7.078864 5.115362 20 O 7.543929 7.551210 8.585619 7.284865 5.267322 21 H 5.694987 6.012317 6.628986 5.425346 3.454536 22 H 3.865599 4.526051 4.579501 3.711006 2.184034 23 Cl 2.697431 2.881730 2.881730 3.663345 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 O 4.874885 3.685594 2.409382 2.864881 4.288175 20 O 4.397013 2.972639 2.598153 3.893759 5.065422 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 3.792338 4.949656 5.245063 4.517188 3.207447 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 N 4.732519 2.754786 0.000000 19 O 4.951792 2.559123 1.258000 0.000000 20 O 6.032240 4.225940 1.480000 2.373774 0.000000 21 H 5.029000 4.355242 2.754786 4.004851 2.587312 22 H 4.355242 5.029000 4.732519 5.831806 5.022304 23 Cl 3.023919 5.196432 6.704260 7.272787 7.673194 21 22 23 21 H 0.000000 22 H 2.514500 0.000000 23 Cl 5.850619 4.046101 0.000000 Stoichiometry C9H10ClNO2 Framework group C1[X(C9H10ClNO2)] 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 2.346597 0.188597 0.216377 2 6 0 2.793678 1.652626 0.048034 3 1 0 2.454133 2.027478 -0.917520 4 1 0 2.362215 2.258216 0.845028 5 1 0 3.881128 1.708412 0.097442 6 6 0 2.826322 -0.341010 1.580555 7 1 0 2.509882 -1.377237 1.699706 8 1 0 3.913772 -0.285223 1.629963 9 1 0 2.394858 0.264580 2.377549 10 6 0 0.810201 0.109780 0.146571 11 6 0 0.044345 1.294941 -0.048521 12 6 0 -1.376822 1.222035 -0.113091 13 6 0 -2.032133 -0.036032 0.017429 14 6 0 -1.266278 -1.221192 0.212521 15 6 0 0.154889 -1.148286 0.277091 16 1 0 0.740907 -2.055148 0.426371 17 1 0 -1.767710 -2.183841 0.312392 18 7 0 -3.548577 -0.113826 -0.051470 19 8 0 -4.127294 -1.224845 0.063794 20 8 0 -4.344271 1.117510 -0.254163 21 1 0 -1.962839 2.128897 -0.262372 22 1 0 0.545777 2.257589 -0.148392 23 17 0 3.043273 -0.789236 -1.070513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7333329 0.3202426 0.2977550 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 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+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 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 848.7497098505 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= 219 RedAO= T EigKep= 4.96D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1014.23009502 A.U. after 18 cycles NFock= 18 Conv=0.35D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54881 -19.21255 -19.17117 -14.56381 -10.28089 Alpha occ. eigenvalues -- -10.28065 -10.24493 -10.24169 -10.23977 -10.23375 Alpha occ. eigenvalues -- -10.23244 -10.20625 -10.20565 -9.46625 -7.23001 Alpha occ. eigenvalues -- -7.22035 -7.22026 -1.15958 -0.94842 -0.91095 Alpha occ. eigenvalues -- -0.87744 -0.80946 -0.77946 -0.77079 -0.72210 Alpha occ. eigenvalues -- -0.71033 -0.63949 -0.62537 -0.58025 -0.54955 Alpha occ. eigenvalues -- -0.50827 -0.50582 -0.48676 -0.48606 -0.47752 Alpha occ. eigenvalues -- -0.47072 -0.45655 -0.44291 -0.43397 -0.41438 Alpha occ. eigenvalues -- -0.40253 -0.39332 -0.38333 -0.37538 -0.36894 Alpha occ. eigenvalues -- -0.31538 -0.30951 -0.30807 -0.28931 -0.28419 Alpha occ. eigenvalues -- -0.27353 -0.27066 Alpha virt. eigenvalues -- -0.12079 -0.04352 -0.02943 0.03282 0.03470 Alpha virt. eigenvalues -- 0.07574 0.09755 0.10515 0.11605 0.12285 Alpha virt. eigenvalues -- 0.13431 0.14083 0.15244 0.15980 0.17245 Alpha virt. eigenvalues -- 0.17654 0.18062 0.19703 0.20944 0.21483 Alpha virt. eigenvalues -- 0.23343 0.26432 0.29264 0.31889 0.32586 Alpha virt. eigenvalues -- 0.36525 0.42333 0.43203 0.44965 0.46524 Alpha virt. eigenvalues -- 0.47372 0.48631 0.49301 0.50209 0.51395 Alpha virt. eigenvalues -- 0.52914 0.53758 0.54736 0.55931 0.56364 Alpha virt. eigenvalues -- 0.57359 0.58132 0.59460 0.60538 0.63216 Alpha virt. eigenvalues -- 0.66213 0.67049 0.68480 0.69833 0.72107 Alpha virt. eigenvalues -- 0.73753 0.74619 0.77379 0.77942 0.78373 Alpha virt. eigenvalues -- 0.81175 0.82451 0.84292 0.84378 0.85108 Alpha virt. eigenvalues -- 0.86996 0.88338 0.88580 0.89579 0.89952 Alpha virt. eigenvalues -- 0.90349 0.92897 0.93609 0.93821 0.95164 Alpha virt. eigenvalues -- 0.95964 0.96724 0.97186 0.98334 0.99865 Alpha virt. eigenvalues -- 1.02770 1.05270 1.06581 1.10507 1.10876 Alpha virt. eigenvalues -- 1.12959 1.14766 1.16659 1.18321 1.22417 Alpha virt. eigenvalues -- 1.24742 1.28500 1.30334 1.34383 1.37129 Alpha virt. eigenvalues -- 1.38780 1.40123 1.41548 1.43104 1.43988 Alpha virt. eigenvalues -- 1.46052 1.47191 1.51327 1.55481 1.61950 Alpha virt. eigenvalues -- 1.65607 1.68863 1.71385 1.72198 1.75303 Alpha virt. eigenvalues -- 1.76314 1.77807 1.79522 1.82342 1.82950 Alpha virt. eigenvalues -- 1.85696 1.87081 1.88180 1.88846 1.92456 Alpha virt. eigenvalues -- 1.93202 1.94349 1.97098 1.97717 2.01679 Alpha virt. eigenvalues -- 2.05873 2.06428 2.08002 2.09086 2.11842 Alpha virt. eigenvalues -- 2.12974 2.20009 2.22029 2.22554 2.23140 Alpha virt. eigenvalues -- 2.24725 2.26109 2.28558 2.32892 2.36588 Alpha virt. eigenvalues -- 2.37419 2.38174 2.45518 2.48719 2.50508 Alpha virt. eigenvalues -- 2.55567 2.58565 2.58891 2.60667 2.66994 Alpha virt. eigenvalues -- 2.71814 2.78087 2.79194 2.82629 2.87630 Alpha virt. eigenvalues -- 2.90128 2.96168 3.09618 3.29964 3.54992 Alpha virt. eigenvalues -- 3.77245 3.86143 4.03520 4.07086 4.11277 Alpha virt. eigenvalues -- 4.14924 4.27418 4.28526 4.29517 4.36591 Alpha virt. eigenvalues -- 4.53822 4.67280 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.54881 -19.21255 -19.17117 -14.56381 -10.28089 1 1 C 1S -0.00002 0.00000 -0.00000 -0.00000 -0.00130 2 2S 0.00003 0.00001 -0.00002 -0.00001 -0.00016 3 2PX 0.00003 -0.00001 -0.00001 -0.00001 -0.00004 4 2PY -0.00003 -0.00001 0.00000 -0.00000 -0.00001 5 2PZ -0.00004 0.00000 -0.00000 -0.00000 -0.00000 6 3S 0.00032 0.00002 0.00025 0.00019 0.00161 7 3PX -0.00000 0.00004 -0.00010 -0.00006 -0.00061 8 3PY 0.00005 -0.00002 0.00014 0.00003 0.00017 9 3PZ 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 10 4XX -0.00003 0.00000 0.00000 0.00000 0.00002 11 4YY -0.00004 0.00001 -0.00000 0.00000 0.00001 12 4ZZ -0.00006 0.00001 -0.00001 0.00000 -0.00001 13 4XY 0.00001 0.00001 -0.00001 0.00000 0.00000 14 4XZ 0.00002 -0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00003 0.00000 -0.00000 -0.00000 -0.00000 16 2 C 1S -0.00001 0.00000 0.00001 0.00000 0.00001 17 2S 0.00001 0.00002 0.00003 0.00002 0.00003 18 2PX 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 19 2PY 0.00002 -0.00000 0.00001 0.00000 0.00002 20 2PZ 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 21 3S -0.00000 -0.00007 -0.00018 -0.00009 -0.00029 22 3PX 0.00000 0.00004 0.00015 0.00007 0.00016 23 3PY 0.00008 0.00003 0.00005 0.00003 0.00009 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 25 4XX -0.00002 0.00000 0.00001 0.00001 0.00001 26 4YY -0.00003 0.00000 0.00001 0.00000 -0.00000 27 4ZZ -0.00002 0.00001 0.00001 0.00000 -0.00000 28 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 29 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00001 0.00001 0.00002 0.00001 0.00002 32 2S -0.00006 0.00001 0.00000 0.00001 0.00002 33 4 H 1S -0.00000 0.00000 0.00002 0.00001 0.00002 34 2S -0.00003 0.00001 0.00000 0.00001 0.00001 35 5 H 1S 0.00001 0.00000 -0.00001 -0.00000 -0.00000 36 2S -0.00005 -0.00001 -0.00005 -0.00002 -0.00002 37 6 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 38 2S 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 39 2PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 40 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 41 2PZ 0.00002 -0.00000 0.00000 0.00000 0.00001 42 3S -0.00005 0.00004 0.00001 0.00001 -0.00005 43 3PX 0.00003 -0.00001 0.00001 -0.00000 0.00003 44 3PY -0.00001 -0.00000 -0.00001 -0.00000 -0.00004 45 3PZ 0.00007 0.00001 -0.00002 -0.00000 0.00000 46 4XX -0.00001 0.00000 -0.00000 0.00000 0.00001 47 4YY -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 48 4ZZ -0.00003 -0.00000 0.00000 -0.00000 -0.00000 49 4XY -0.00000 -0.00000 0.00000 -0.00000 0.00001 50 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.00001 0.00000 -0.00000 0.00000 0.00000 53 2S -0.00002 -0.00004 0.00001 -0.00001 -0.00002 54 8 H 1S 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 55 2S -0.00005 0.00000 0.00000 0.00000 0.00002 56 9 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00001 57 2S -0.00000 -0.00001 0.00001 -0.00000 0.00001 58 10 C 1S -0.00000 0.00000 0.00000 -0.00000 -0.00015 59 2S 0.00002 0.00000 0.00003 -0.00001 -0.00027 60 2PX -0.00003 0.00000 0.00001 0.00001 0.00009 61 2PY 0.00001 -0.00000 0.00000 0.00000 0.00001 62 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 63 3S -0.00005 -0.00023 -0.00053 0.00021 0.00402 64 3PX -0.00002 -0.00005 -0.00005 -0.00033 -0.00345 65 3PY -0.00028 0.00055 -0.00043 0.00006 -0.00033 66 3PZ 0.00005 -0.00008 0.00005 -0.00003 -0.00014 67 4XX -0.00003 0.00001 -0.00000 -0.00000 -0.00003 68 4YY -0.00001 -0.00001 -0.00000 -0.00000 0.00003 69 4ZZ -0.00001 0.00001 0.00001 -0.00000 -0.00009 70 4XY 0.00002 -0.00002 0.00001 -0.00001 -0.00000 71 4XZ 0.00001 0.00000 -0.00000 0.00000 0.00000 72 4YZ 0.00001 0.00000 0.00000 -0.00000 -0.00002 73 11 C 1S -0.00000 0.00001 0.00001 0.00001 0.00007 74 2S -0.00002 0.00005 0.00004 0.00005 0.00018 75 2PX 0.00001 -0.00001 -0.00001 0.00001 0.00005 76 2PY -0.00001 -0.00001 0.00001 0.00000 0.00001 77 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 78 3S 0.00018 -0.00030 -0.00038 -0.00086 -0.00492 79 3PX 0.00007 -0.00010 0.00073 0.00038 0.00160 80 3PY -0.00011 0.00029 -0.00050 0.00028 0.00264 81 3PZ 0.00002 -0.00004 0.00010 -0.00002 -0.00026 82 4XX 0.00001 -0.00001 -0.00003 -0.00001 0.00006 83 4YY 0.00001 0.00000 0.00002 0.00001 0.00002 84 4ZZ 0.00000 0.00002 0.00002 0.00001 0.00005 85 4XY -0.00001 0.00000 -0.00000 -0.00001 0.00001 86 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 87 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00001 88 12 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00518 89 2S 0.00001 0.00000 0.00000 -0.00001 -0.00045 90 2PX -0.00000 -0.00004 -0.00004 -0.00004 0.00009 91 2PY -0.00000 -0.00003 -0.00004 -0.00000 0.00028 92 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.00003 93 3S -0.00006 0.00073 -0.00029 0.00102 0.00926 94 3PX 0.00002 -0.00044 0.00080 0.00055 0.00153 95 3PY 0.00007 -0.00019 0.00122 -0.00043 -0.00474 96 3PZ -0.00001 0.00000 -0.00012 0.00008 0.00070 97 4XX -0.00000 0.00004 0.00007 -0.00001 -0.00035 98 4YY -0.00000 0.00001 -0.00006 -0.00003 -0.00032 99 4ZZ 0.00000 0.00002 0.00001 -0.00000 -0.00030 100 4XY -0.00000 0.00002 -0.00002 -0.00001 -0.00013 101 4XZ -0.00000 -0.00000 0.00001 0.00000 0.00001 102 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00000 103 13 C 1S 0.00000 -0.00001 -0.00001 0.00001 0.99288 104 2S 0.00000 0.00000 -0.00002 0.00002 0.04896 105 2PX -0.00000 -0.00001 -0.00002 -0.00022 -0.00050 106 2PY -0.00000 0.00003 0.00001 0.00001 -0.00006 107 2PZ -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 108 3S -0.00001 0.00085 0.00099 -0.00055 -0.01787 109 3PX 0.00000 0.00134 0.00082 -0.00053 -0.00639 110 3PY 0.00009 -0.00220 0.00109 -0.00050 -0.00030 111 3PZ -0.00001 0.00036 -0.00010 0.00004 -0.00029 112 4XX -0.00000 -0.00012 -0.00007 0.00029 -0.00893 113 4YY 0.00000 -0.00000 0.00001 0.00003 -0.00906 114 4ZZ 0.00000 -0.00002 -0.00001 0.00000 -0.00928 115 4XY 0.00000 -0.00006 -0.00001 0.00002 0.00002 116 4XZ -0.00000 0.00000 -0.00000 0.00002 0.00002 117 4YZ -0.00000 -0.00001 -0.00000 -0.00000 -0.00003 118 14 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0.486322 5.025733 0.480220 -0.035889 0.347508 -0.038735 15 C -0.022338 0.480220 4.998056 0.362951 -0.032624 0.002668 16 H 0.002913 -0.035889 0.362951 0.543121 -0.003686 -0.000051 17 H -0.030987 0.347508 -0.032624 -0.003686 0.522721 -0.009106 18 N 0.164896 -0.038735 0.002668 -0.000051 -0.009106 6.222273 19 O -0.066107 0.002430 0.000619 0.000001 0.013342 0.246940 20 O -0.051733 0.002315 -0.000004 0.000000 0.000070 0.225223 21 H -0.031995 0.004676 0.000252 0.000010 -0.000115 -0.006309 22 H 0.002939 0.000244 0.004944 -0.000132 0.000011 -0.000050 23 Cl 0.000002 -0.000124 -0.005607 0.003873 0.000006 -0.000000 19 20 21 22 23 1 C -0.000000 -0.000000 -0.000123 -0.015696 0.265320 2 C 0.000000 0.000000 0.000016 0.009182 -0.074915 3 H -0.000000 0.000000 0.000004 0.001685 -0.000437 4 H -0.000000 0.000000 0.000000 0.000246 0.005645 5 H 0.000000 0.000000 -0.000000 0.000080 -0.000166 6 C -0.000000 -0.000000 0.000001 0.000354 -0.077373 7 H 0.000000 0.000000 0.000000 -0.000008 -0.000623 8 H 0.000000 0.000000 -0.000000 -0.000009 0.000186 9 H 0.000000 -0.000000 0.000000 -0.000087 0.005522 10 C -0.000008 -0.000003 0.003333 -0.037926 -0.074732 11 C -0.000014 0.000664 -0.030635 0.359276 0.003273 12 C 0.004497 0.005949 0.344708 -0.037130 -0.000181 13 C -0.066107 -0.051733 -0.031995 0.002939 0.000002 14 C 0.002430 0.002315 0.004676 0.000244 -0.000124 15 C 0.000619 -0.000004 0.000252 0.004944 -0.005607 16 H 0.000001 0.000000 0.000010 -0.000132 0.003873 17 H 0.013342 0.000070 -0.000115 0.000011 0.000006 18 N 0.246940 0.225223 -0.006309 -0.000050 -0.000000 19 O 8.170367 -0.062952 0.000141 0.000000 -0.000000 20 O -0.062952 8.238221 0.015208 -0.000002 -0.000000 21 H 0.000141 0.015208 0.511575 -0.004073 0.000003 22 H 0.000000 -0.000002 -0.004073 0.556283 0.000189 23 Cl -0.000000 -0.000000 0.000003 0.000189 16.982356 Mulliken charges: 1 1 C -0.165412 2 C -0.448666 3 H 0.174437 4 H 0.163454 5 H 0.169960 6 C -0.423404 7 H 0.165234 8 H 0.169710 9 H 0.164355 10 C 0.182961 11 C -0.177201 12 C -0.153424 13 C 0.287033 14 C -0.157857 15 C -0.164321 16 H 0.166865 17 H 0.184748 18 N 0.222954 19 O -0.309254 20 O -0.372956 21 H 0.193322 22 H 0.159683 23 Cl -0.032220 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165412 2 C 0.059185 6 C 0.075894 10 C 0.182961 11 C -0.017518 12 C 0.039898 13 C 0.287033 14 C 0.026891 15 C 0.002544 18 N 0.222954 19 O -0.309254 20 O -0.372956 23 Cl -0.032220 Electronic spatial extent (au): = 3558.8213 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3108 Y= 0.5719 Z= 1.7834 Tot= 5.6314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.4315 YY= -77.5995 ZZ= -83.2627 XY= 5.3164 XZ= 3.2961 YZ= -1.1278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6669 YY= 12.1650 ZZ= 6.5019 XY= 5.3164 XZ= 3.2961 YZ= -1.1278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 115.0582 YYY= -2.5375 ZZZ= -3.9876 XYY= 2.8670 XXY= -2.0663 XXZ= 15.7060 XZZ= -6.5472 YZZ= -1.6168 YYZ= -0.6177 XYZ= -2.2641 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4145.8338 YYYY= -588.3733 ZZZZ= -309.5360 XXXY= 64.5488 XXXZ= 4.8910 YYYX= -6.2901 YYYZ= -4.9896 ZZZX= -8.3951 ZZZY= 6.7368 XXYY= -726.8943 XXZZ= -630.0970 YYZZ= -155.1478 XXYZ= 7.0586 YYXZ= -3.9119 ZZXY= -1.6021 N-N= 8.487497098505D+02 E-N=-4.079094808924D+03 KE= 1.006753868273D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.548805 136.906882 2 O -19.212547 29.033273 3 O -19.171173 29.039605 4 O -14.563811 21.970648 5 O -10.280893 15.884763 6 O -10.280653 15.893158 7 O -10.244927 15.883686 8 O -10.241687 15.882458 9 O -10.239767 15.882424 10 O -10.233753 15.882875 11 O -10.232445 15.882732 12 O -10.206247 15.881607 13 O -10.205648 15.881672 14 O -9.466245 21.545806 15 O -7.230012 20.528832 16 O -7.220345 20.550290 17 O -7.220263 20.551170 18 O -1.159583 2.505644 19 O -0.948424 2.686602 20 O -0.910952 1.836025 21 O -0.877437 1.793306 22 O -0.809458 2.103029 23 O -0.779457 1.628977 24 O -0.770792 1.925763 25 O -0.722098 1.346464 26 O -0.710335 2.011180 27 O -0.639487 1.500262 28 O -0.625371 1.866621 29 O -0.580249 1.454454 30 O -0.549547 1.938573 31 O -0.508270 1.569589 32 O -0.505817 1.778151 33 O -0.486762 1.566727 34 O -0.486055 1.440703 35 O -0.477518 1.355814 36 O -0.470722 1.772795 37 O -0.456550 1.208288 38 O -0.442914 1.296383 39 O -0.433966 1.321540 40 O -0.414382 1.184530 41 O -0.402535 1.364006 42 O -0.393325 1.264624 43 O -0.383332 1.416774 44 O -0.375381 1.424714 45 O -0.368943 1.470040 46 O -0.315382 2.095427 47 O -0.309511 2.327792 48 O -0.308066 2.364879 49 O -0.289311 2.048086 50 O -0.284187 1.161245 51 O -0.273534 1.802672 52 O -0.270660 2.463376 53 V -0.120789 2.331379 54 V -0.043517 1.368658 55 V -0.029428 1.860905 56 V 0.032818 2.476588 57 V 0.034703 2.325395 58 V 0.075735 1.333011 59 V 0.097552 1.361964 60 V 0.105150 1.160482 61 V 0.116048 1.688293 62 V 0.122849 1.096715 63 V 0.134315 1.149743 64 V 0.140831 1.463439 65 V 0.152439 1.365145 66 V 0.159796 2.077370 67 V 0.172454 1.232754 68 V 0.176539 1.325162 69 V 0.180616 1.327859 70 V 0.197030 1.419923 71 V 0.209437 1.899542 72 V 0.214830 1.851129 73 V 0.233433 2.169620 74 V 0.264321 1.606520 75 V 0.292642 1.650515 76 V 0.318893 2.216488 77 V 0.325863 2.379698 78 V 0.365254 2.172558 79 V 0.423326 2.536544 80 V 0.432029 2.429966 81 V 0.449653 2.524461 82 V 0.465241 2.335046 83 V 0.473716 2.184175 84 V 0.486312 2.018418 85 V 0.493009 2.186928 86 V 0.502092 1.927695 87 V 0.513951 2.098892 88 V 0.529138 2.048647 89 V 0.537576 2.347507 90 V 0.547365 2.340162 91 V 0.559310 2.371798 92 V 0.563642 2.231382 93 V 0.573586 2.177903 94 V 0.581319 2.082209 95 V 0.594596 2.237668 96 V 0.605376 2.339694 97 V 0.632162 2.313906 98 V 0.662127 2.736159 99 V 0.670495 2.492687 100 V 0.684799 2.525476 101 V 0.698327 2.253968 102 V 0.721075 2.391328 103 V 0.737527 2.361330 104 V 0.746188 2.238644 105 V 0.773787 2.570140 106 V 0.779420 2.637787 107 V 0.783729 2.587951 108 V 0.811752 2.641473 109 V 0.824513 2.652784 110 V 0.842918 2.570038 111 V 0.843778 2.572961 112 V 0.851078 2.535128 113 V 0.869965 2.435089 114 V 0.883380 2.590702 115 V 0.885800 2.473768 116 V 0.895788 2.595142 117 V 0.899522 2.443812 118 V 0.903493 2.446030 119 V 0.928971 2.594703 120 V 0.936093 2.624772 121 V 0.938208 3.399174 122 V 0.951639 2.576158 123 V 0.959638 2.571157 124 V 0.967239 2.588667 125 V 0.971859 2.726413 126 V 0.983338 2.699987 127 V 0.998648 3.151236 128 V 1.027699 2.616274 129 V 1.052695 2.591668 130 V 1.065814 2.548626 131 V 1.105067 2.580588 132 V 1.108756 2.635136 133 V 1.129593 2.533824 134 V 1.147660 2.825207 135 V 1.166593 2.523560 136 V 1.183212 2.545838 137 V 1.224172 2.670204 138 V 1.247421 2.617844 139 V 1.285002 2.461082 140 V 1.303344 2.796348 141 V 1.343827 2.671771 142 V 1.371294 2.598523 143 V 1.387798 2.590686 144 V 1.401226 2.676631 145 V 1.415479 2.614873 146 V 1.431040 2.663766 147 V 1.439879 2.687111 148 V 1.460520 2.712910 149 V 1.471912 2.681228 150 V 1.513267 2.704219 151 V 1.554813 2.906197 152 V 1.619505 2.894169 153 V 1.656068 3.247352 154 V 1.688633 3.071650 155 V 1.713854 2.822275 156 V 1.721984 3.100979 157 V 1.753035 3.194080 158 V 1.763135 3.153579 159 V 1.778068 3.082999 160 V 1.795215 3.268898 161 V 1.823421 2.899981 162 V 1.829495 3.224082 163 V 1.856959 3.113007 164 V 1.870811 3.212972 165 V 1.881805 3.098130 166 V 1.888457 3.116184 167 V 1.924559 3.363666 168 V 1.932019 3.478654 169 V 1.943492 3.404613 170 V 1.970978 3.413829 171 V 1.977173 3.528662 172 V 2.016787 3.358677 173 V 2.058731 3.393922 174 V 2.064277 3.476518 175 V 2.080023 3.419852 176 V 2.090862 3.381479 177 V 2.118421 3.558016 178 V 2.129736 3.355580 179 V 2.200092 3.563877 180 V 2.220292 3.520955 181 V 2.225541 3.579562 182 V 2.231399 3.561772 183 V 2.247251 3.582095 184 V 2.261095 3.700436 185 V 2.285585 3.831989 186 V 2.328921 3.866844 187 V 2.365875 3.822923 188 V 2.374191 3.766997 189 V 2.381739 3.790969 190 V 2.455183 3.836779 191 V 2.487192 4.107239 192 V 2.505081 3.821343 193 V 2.555665 4.271465 194 V 2.585651 3.985766 195 V 2.588914 4.028601 196 V 2.606674 4.054943 197 V 2.669943 4.356172 198 V 2.718141 4.487579 199 V 2.780872 4.554039 200 V 2.791943 4.488200 201 V 2.826292 4.484804 202 V 2.876300 4.602493 203 V 2.901278 4.998638 204 V 2.961676 4.678431 205 V 3.096180 4.908024 206 V 3.299641 5.148560 207 V 3.549925 9.491072 208 V 3.772453 10.045665 209 V 3.861430 9.935168 210 V 4.035205 10.167689 211 V 4.070861 10.143944 212 V 4.112772 10.461216 213 V 4.149242 10.436662 214 V 4.274182 10.440968 215 V 4.285257 10.432720 216 V 4.295167 13.082573 217 V 4.365912 10.884363 218 V 4.538216 10.643327 219 V 4.672795 10.485570 Total kinetic energy from orbitals= 1.006753868273D+03 ******************************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: C9H10O2NCl Storage needed: 145712 in NPA, 193049 in NBO ( 104854725 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99888 -10.15074 2 C 1 S Val( 2S) 0.96037 -0.29562 3 C 1 S Ryd( 3S) 0.00091 1.49458 4 C 1 S Ryd( 4S) 0.00003 4.30210 5 C 1 px Val( 2p) 1.03988 -0.14970 6 C 1 px Ryd( 3p) 0.00522 0.69685 7 C 1 py Val( 2p) 1.03889 -0.16452 8 C 1 py Ryd( 3p) 0.00756 0.84649 9 C 1 pz Val( 2p) 1.00042 -0.17562 10 C 1 pz Ryd( 3p) 0.00507 0.77632 11 C 1 dxy Ryd( 3d) 0.00089 2.07130 12 C 1 dxz Ryd( 3d) 0.00126 1.95163 13 C 1 dyz Ryd( 3d) 0.00171 2.01642 14 C 1 dx2y2 Ryd( 3d) 0.00120 2.24337 15 C 1 dz2 Ryd( 3d) 0.00123 2.18277 16 C 2 S Cor( 1S) 1.99934 -10.06827 17 C 2 S Val( 2S) 1.09676 -0.28384 18 C 2 S Ryd( 3S) 0.00075 1.34314 19 C 2 S Ryd( 4S) 0.00002 4.19324 20 C 2 px Val( 2p) 1.25403 -0.11596 21 C 2 px Ryd( 3p) 0.00331 0.81727 22 C 2 py Val( 2p) 1.07385 -0.10812 23 C 2 py Ryd( 3p) 0.00202 0.54202 24 C 2 pz Val( 2p) 1.25158 -0.11345 25 C 2 pz Ryd( 3p) 0.00262 0.66944 26 C 2 dxy Ryd( 3d) 0.00040 1.95159 27 C 2 dxz Ryd( 3d) 0.00049 1.94315 28 C 2 dyz Ryd( 3d) 0.00077 2.04260 29 C 2 dx2y2 Ryd( 3d) 0.00086 2.18669 30 C 2 dz2 Ryd( 3d) 0.00079 2.12184 31 H 3 S Val( 1S) 0.75288 0.06852 32 H 3 S Ryd( 2S) 0.00118 0.68020 33 H 4 S Val( 1S) 0.76011 0.05731 34 H 4 S Ryd( 2S) 0.00096 0.68537 35 H 5 S Val( 1S) 0.74562 0.07957 36 H 5 S Ryd( 2S) 0.00101 0.63116 37 C 6 S Cor( 1S) 1.99932 -10.06960 38 C 6 S Val( 2S) 1.09913 -0.28194 39 C 6 S Ryd( 3S) 0.00073 1.27471 40 C 6 S Ryd( 4S) 0.00002 4.19449 41 C 6 px Val( 2p) 1.23925 -0.11074 42 C 6 px Ryd( 3p) 0.00231 0.68397 43 C 6 py Val( 2p) 1.23144 -0.10943 44 C 6 py Ryd( 3p) 0.00268 0.67038 45 C 6 pz Val( 2p) 1.09033 -0.10646 46 C 6 pz Ryd( 3p) 0.00196 0.54882 47 C 6 dxy Ryd( 3d) 0.00040 1.93416 48 C 6 dxz Ryd( 3d) 0.00045 1.95280 49 C 6 dyz Ryd( 3d) 0.00068 2.05945 50 C 6 dx2y2 Ryd( 3d) 0.00108 2.17702 51 C 6 dz2 Ryd( 3d) 0.00070 2.14032 52 H 7 S Val( 1S) 0.75843 0.07056 53 H 7 S Ryd( 2S) 0.00091 0.67659 54 H 8 S Val( 1S) 0.75201 0.07438 55 H 8 S Ryd( 2S) 0.00112 0.63758 56 H 9 S Val( 1S) 0.75597 0.06674 57 H 9 S Ryd( 2S) 0.00085 0.63769 58 C 10 S Cor( 1S) 1.99899 -10.09437 59 C 10 S Val( 2S) 0.89239 -0.19302 60 C 10 S Ryd( 3S) 0.00158 1.03166 61 C 10 S Ryd( 4S) 0.00004 4.25017 62 C 10 px Val( 2p) 1.05757 -0.09298 63 C 10 px Ryd( 3p) 0.00513 1.14339 64 C 10 py Val( 2p) 1.09059 -0.09251 65 C 10 py Ryd( 3p) 0.00482 0.95669 66 C 10 pz Val( 2p) 0.95761 -0.13482 67 C 10 pz Ryd( 3p) 0.00304 0.70389 68 C 10 dxy Ryd( 3d) 0.00077 2.42133 69 C 10 dxz Ryd( 3d) 0.00050 1.91598 70 C 10 dyz Ryd( 3d) 0.00056 1.91919 71 C 10 dx2y2 Ryd( 3d) 0.00073 2.34122 72 C 10 dz2 Ryd( 3d) 0.00041 2.24138 73 C 11 S Cor( 1S) 1.99906 -10.08812 74 C 11 S Val( 2S) 0.96476 -0.21160 75 C 11 S Ryd( 3S) 0.00063 1.08502 76 C 11 S Ryd( 4S) 0.00004 4.10501 77 C 11 px Val( 2p) 1.08195 -0.08122 78 C 11 px Ryd( 3p) 0.00365 0.92417 79 C 11 py Val( 2p) 1.17082 -0.08984 80 C 11 py Ryd( 3p) 0.00471 0.99144 81 C 11 pz Val( 2p) 1.00393 -0.13940 82 C 11 pz Ryd( 3p) 0.00050 0.61715 83 C 11 dxy Ryd( 3d) 0.00081 2.32681 84 C 11 dxz Ryd( 3d) 0.00043 1.87587 85 C 11 dyz Ryd( 3d) 0.00035 1.84048 86 C 11 dx2y2 Ryd( 3d) 0.00070 2.38035 87 C 11 dz2 Ryd( 3d) 0.00044 2.23619 88 C 12 S Cor( 1S) 1.99906 -10.09696 89 C 12 S Val( 2S) 0.97962 -0.22168 90 C 12 S Ryd( 3S) 0.00073 1.15940 91 C 12 S Ryd( 4S) 0.00003 4.04343 92 C 12 px Val( 2p) 1.09520 -0.07831 93 C 12 px Ryd( 3p) 0.00477 0.83652 94 C 12 py Val( 2p) 1.15813 -0.09197 95 C 12 py Ryd( 3p) 0.00489 0.95708 96 C 12 pz Val( 2p) 0.93864 -0.13660 97 C 12 pz Ryd( 3p) 0.00056 0.60925 98 C 12 dxy Ryd( 3d) 0.00086 2.32150 99 C 12 dxz Ryd( 3d) 0.00049 1.86155 100 C 12 dyz Ryd( 3d) 0.00040 1.83538 101 C 12 dx2y2 Ryd( 3d) 0.00058 2.35791 102 C 12 dz2 Ryd( 3d) 0.00044 2.24614 103 C 13 S Cor( 1S) 1.99875 -10.15067 104 C 13 S Val( 2S) 0.89840 -0.22126 105 C 13 S Ryd( 3S) 0.00087 0.95133 106 C 13 S Ryd( 4S) 0.00005 4.13851 107 C 13 px Val( 2p) 0.84127 -0.09263 108 C 13 px Ryd( 3p) 0.00536 0.95487 109 C 13 py Val( 2p) 1.09435 -0.09970 110 C 13 py Ryd( 3p) 0.00679 1.01484 111 C 13 pz Val( 2p) 1.07411 -0.15708 112 C 13 pz Ryd( 3p) 0.00079 0.64829 113 C 13 dxy Ryd( 3d) 0.00067 2.41342 114 C 13 dxz Ryd( 3d) 0.00044 1.85307 115 C 13 dyz Ryd( 3d) 0.00063 1.89270 116 C 13 dx2y2 Ryd( 3d) 0.00147 2.32361 117 C 13 dz2 Ryd( 3d) 0.00050 2.24769 118 C 14 S Cor( 1S) 1.99905 -10.09943 119 C 14 S Val( 2S) 0.97868 -0.22425 120 C 14 S Ryd( 3S) 0.00066 1.13623 121 C 14 S Ryd( 4S) 0.00004 4.05132 122 C 14 px Val( 2p) 1.08454 -0.08221 123 C 14 px Ryd( 3p) 0.00463 0.79990 124 C 14 py Val( 2p) 1.17081 -0.09588 125 C 14 py Ryd( 3p) 0.00473 0.99095 126 C 14 pz Val( 2p) 0.95477 -0.13957 127 C 14 pz Ryd( 3p) 0.00062 0.60351 128 C 14 dxy Ryd( 3d) 0.00087 2.32075 129 C 14 dxz Ryd( 3d) 0.00051 1.87340 130 C 14 dyz Ryd( 3d) 0.00038 1.82412 131 C 14 dx2y2 Ryd( 3d) 0.00057 2.34942 132 C 14 dz2 Ryd( 3d) 0.00045 2.23759 133 C 15 S Cor( 1S) 1.99906 -10.08996 134 C 15 S Val( 2S) 0.96595 -0.21225 135 C 15 S Ryd( 3S) 0.00068 1.09215 136 C 15 S Ryd( 4S) 0.00004 4.09667 137 C 15 px Val( 2p) 1.08928 -0.08143 138 C 15 px Ryd( 3p) 0.00423 0.86020 139 C 15 py Val( 2p) 1.15608 -0.08670 140 C 15 py Ryd( 3p) 0.00477 0.95444 141 C 15 pz Val( 2p) 0.99266 -0.13822 142 C 15 pz Ryd( 3p) 0.00057 0.62373 143 C 15 dxy Ryd( 3d) 0.00083 2.30664 144 C 15 dxz Ryd( 3d) 0.00044 1.86182 145 C 15 dyz Ryd( 3d) 0.00037 1.85151 146 C 15 dx2y2 Ryd( 3d) 0.00065 2.37384 147 C 15 dz2 Ryd( 3d) 0.00043 2.23760 148 H 16 S Val( 1S) 0.74276 0.06984 149 H 16 S Ryd( 2S) 0.00103 0.58491 150 H 17 S Val( 1S) 0.72739 0.07905 151 H 17 S Ryd( 2S) 0.00141 0.56213 152 N 18 S Cor( 1S) 1.99950 -14.44310 153 N 18 S Val( 2S) 1.22627 -0.60650 154 N 18 S Ryd( 3S) 0.00361 1.31889 155 N 18 S Ryd( 4S) 0.00017 3.69243 156 N 18 px Val( 2p) 1.16234 -0.27850 157 N 18 px Ryd( 3p) 0.00877 0.92880 158 N 18 py Val( 2p) 1.00174 -0.26095 159 N 18 py Ryd( 3p) 0.01305 1.10796 160 N 18 pz Val( 2p) 1.16626 -0.30436 161 N 18 pz Ryd( 3p) 0.00142 0.74458 162 N 18 dxy Ryd( 3d) 0.00310 2.37554 163 N 18 dxz Ryd( 3d) 0.00097 1.83197 164 N 18 dyz Ryd( 3d) 0.00372 1.92856 165 N 18 dx2y2 Ryd( 3d) 0.00400 2.33695 166 N 18 dz2 Ryd( 3d) 0.00068 2.23622 167 O 19 S Cor( 1S) 1.99984 -19.00374 168 O 19 S Val( 2S) 1.76119 -0.92982 169 O 19 S Ryd( 3S) 0.00235 1.41121 170 O 19 S Ryd( 4S) 0.00009 3.26132 171 O 19 px Val( 2p) 1.74764 -0.30096 172 O 19 px Ryd( 3p) 0.00205 1.05691 173 O 19 py Val( 2p) 1.38723 -0.28574 174 O 19 py Ryd( 3p) 0.00105 1.05718 175 O 19 pz Val( 2p) 1.39018 -0.28863 176 O 19 pz Ryd( 3p) 0.00153 0.94632 177 O 19 dxy Ryd( 3d) 0.00144 2.50007 178 O 19 dxz Ryd( 3d) 0.00086 1.84606 179 O 19 dyz Ryd( 3d) 0.00206 2.01108 180 O 19 dx2y2 Ryd( 3d) 0.00187 2.33733 181 O 19 dz2 Ryd( 3d) 0.00043 2.05664 182 O 20 S Cor( 1S) 1.99994 -19.01331 183 O 20 S Val( 2S) 1.88519 -0.92442 184 O 20 S Ryd( 3S) 0.00238 1.34841 185 O 20 S Ryd( 4S) 0.00004 3.39920 186 O 20 px Val( 2p) 1.66925 -0.24910 187 O 20 px Ryd( 3p) 0.00079 1.06456 188 O 20 py Val( 2p) 1.33052 -0.22963 189 O 20 py Ryd( 3p) 0.00076 1.04129 190 O 20 pz Val( 2p) 1.51825 -0.24871 191 O 20 pz Ryd( 3p) 0.00062 0.97419 192 O 20 dxy Ryd( 3d) 0.00125 2.41207 193 O 20 dxz Ryd( 3d) 0.00049 1.88757 194 O 20 dyz Ryd( 3d) 0.00078 1.95340 195 O 20 dx2y2 Ryd( 3d) 0.00083 2.21288 196 O 20 dz2 Ryd( 3d) 0.00039 2.01881 197 H 21 S Val( 1S) 0.72034 0.08795 198 H 21 S Ryd( 2S) 0.00163 0.57057 199 H 22 S Val( 1S) 0.74533 0.06507 200 H 22 S Ryd( 2S) 0.00083 0.63219 201 Cl 23 S Cor( 1S) 2.00000 -100.09562 202 Cl 23 S Cor( 2S) 1.99977 -10.57431 203 Cl 23 S Val( 3S) 1.82956 -1.01581 204 Cl 23 S Ryd( 4S) 0.00300 0.55705 205 Cl 23 S Ryd( 5S) 0.00001 4.26119 206 Cl 23 px Cor( 2p) 1.99997 -7.21605 207 Cl 23 px Val( 3p) 1.84389 -0.31534 208 Cl 23 px Ryd( 4p) 0.00208 0.50525 209 Cl 23 py Cor( 2p) 1.99996 -7.21706 210 Cl 23 py Val( 3p) 1.74584 -0.30839 211 Cl 23 py Ryd( 4p) 0.00255 0.50194 212 Cl 23 pz Cor( 2p) 1.99994 -7.21871 213 Cl 23 pz Val( 3p) 1.58799 -0.29737 214 Cl 23 pz Ryd( 4p) 0.00288 0.48089 215 Cl 23 dxy Ryd( 3d) 0.00115 0.97693 216 Cl 23 dxz Ryd( 3d) 0.00184 1.01143 217 Cl 23 dyz Ryd( 3d) 0.00287 1.05383 218 Cl 23 dx2y2 Ryd( 3d) 0.00097 0.94322 219 Cl 23 dz2 Ryd( 3d) 0.00173 1.04512 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 -0.06350 1.99888 4.03955 0.02507 6.06350 C 2 -0.68760 1.99934 4.67621 0.01204 6.68760 H 3 0.24595 0.00000 0.75288 0.00118 0.75405 H 4 0.23893 0.00000 0.76011 0.00096 0.76107 H 5 0.25337 0.00000 0.74562 0.00101 0.74663 C 6 -0.67046 1.99932 4.66015 0.01100 6.67046 H 7 0.24065 0.00000 0.75843 0.00091 0.75935 H 8 0.24687 0.00000 0.75201 0.00112 0.75313 H 9 0.24318 0.00000 0.75597 0.00085 0.75682 C 10 -0.01474 1.99899 3.99816 0.01758 6.01474 C 11 -0.23277 1.99906 4.22146 0.01225 6.23277 C 12 -0.18441 1.99906 4.17160 0.01376 6.18441 C 13 0.07554 1.99875 3.90813 0.01758 5.92446 C 14 -0.20132 1.99905 4.18881 0.01346 6.20132 C 15 -0.21604 1.99906 4.20397 0.01301 6.21604 H 16 0.25620 0.00000 0.74276 0.00103 0.74380 H 17 0.27120 0.00000 0.72739 0.00141 0.72880 N 18 0.40440 1.99950 4.55661 0.03949 6.59560 O 19 -0.29981 1.99984 6.28624 0.01373 8.29981 O 20 -0.41149 1.99994 6.40321 0.00834 8.41149 H 21 0.27803 0.00000 0.72034 0.00163 0.72197 H 22 0.25384 0.00000 0.74533 0.00083 0.74616 Cl 23 -0.02601 9.99965 7.00729 0.01908 17.02601 ======================================================================= * Total * -0.00000 33.99044 69.78224 0.22731 104.00000 Natural Population -------------------------------------------------------- Core 33.99044 ( 99.9719% of 34) Valence 69.78224 ( 99.6889% of 70) Natural Minimal Basis 103.77269 ( 99.7814% of 104) Natural Rydberg Basis 0.22731 ( 0.2186% of 104) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.08)3p( 0.02)3d( 0.01) C 2 [core]2S( 1.10)2p( 3.58)3p( 0.01) H 3 1S( 0.75) H 4 1S( 0.76) H 5 1S( 0.75) C 6 [core]2S( 1.10)2p( 3.56)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.75) H 9 1S( 0.76) C 10 [core]2S( 0.89)2p( 3.11)3p( 0.01) C 11 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 12 [core]2S( 0.98)2p( 3.19)3p( 0.01) C 13 [core]2S( 0.90)2p( 3.01)3p( 0.01) C 14 [core]2S( 0.98)2p( 3.21)3p( 0.01) C 15 [core]2S( 0.97)2p( 3.24)3p( 0.01) H 16 1S( 0.74) H 17 1S( 0.73) N 18 [core]2S( 1.23)2p( 3.33)3p( 0.02)3d( 0.01) O 19 [core]2S( 1.76)2p( 4.53)3d( 0.01) O 20 [core]2S( 1.89)2p( 4.52) H 21 1S( 0.72) H 22 1S( 0.75) Cl 23 [core]3S( 1.83)3p( 5.18)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 99.40635 4.59365 17 25 0 10 6 5 0.46 2(2) 1.90 99.40635 4.59365 17 25 0 10 6 5 0.46 3(1) 1.80 99.87378 4.12622 17 24 0 11 4 4 0.46 4(2) 1.80 99.87378 4.12622 17 24 0 11 4 4 0.46 5(1) 1.70 99.87378 4.12622 17 24 0 11 4 4 0.46 6(2) 1.70 99.87378 4.12622 17 24 0 11 4 4 0.46 7(1) 1.60 101.68944 2.31056 17 27 0 8 1 4 0.46 8(2) 1.60 101.72604 2.27396 17 27 0 8 1 4 0.44 9(3) 1.60 101.18135 2.81865 17 26 0 9 2 4 0.40 10(4) 1.60 100.82958 3.17042 17 26 0 9 2 4 0.59 11(5) 1.60 101.18135 2.81865 17 26 0 9 2 4 0.40 12(6) 1.60 100.82958 3.17042 17 26 0 9 2 4 0.59 13(7) 1.60 101.18135 2.81865 17 26 0 9 2 4 0.40 14(8) 1.60 100.82958 3.17042 17 26 0 9 2 4 0.59 15(9) 1.60 101.18135 2.81865 17 26 0 9 2 4 0.40 16(1) 1.50 101.72604 2.27396 17 27 0 8 0 4 0.44 17(2) 1.50 101.18135 2.81865 17 26 0 9 1 4 0.40 18(3) 1.50 101.18135 2.81865 17 26 0 9 1 4 0.40 19(4) 1.50 101.72604 2.27396 17 27 0 8 0 4 0.44 20(5) 1.50 101.68944 2.31056 17 27 0 8 0 4 0.46 21(6) 1.50 101.18135 2.81865 17 26 0 9 1 4 0.40 22(7) 1.50 101.18135 2.81865 17 26 0 9 1 4 0.40 23(8) 1.50 101.72604 2.27396 17 27 0 8 0 4 0.44 24(9) 1.50 101.68944 2.31056 17 27 0 8 0 4 0.46 25(1) 1.50 101.72604 2.27396 17 27 0 8 0 4 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 33.99045 ( 99.972% of 34) Valence Lewis 67.73559 ( 96.765% of 70) ================== ============================ Total Lewis 101.72604 ( 97.814% of 104) ----------------------------------------------------- Valence non-Lewis 2.11418 ( 2.033% of 104) Rydberg non-Lewis 0.15977 ( 0.154% of 104) ================== ============================ Total non-Lewis 2.27396 ( 2.186% of 104) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98310) BD ( 1) C 1 - C 2 ( 52.28%) 0.7230* C 1 s( 27.56%)p 2.63( 72.40%)d 0.00( 0.04%) 0.0000 0.5249 -0.0047 0.0012 0.2674 0.0119 0.7976 -0.0036 -0.1270 -0.0084 0.0098 -0.0028 -0.0058 -0.0136 -0.0090 ( 47.72%) 0.6908* C 2 s( 26.74%)p 2.74( 73.22%)d 0.00( 0.04%) 0.0004 0.5170 -0.0081 0.0028 -0.2483 0.0118 -0.8142 -0.0117 0.0858 -0.0056 0.0102 -0.0010 -0.0032 -0.0143 -0.0106 2. (1.97667) BD ( 1) C 1 - C 6 ( 52.57%) 0.7250* C 1 s( 27.40%)p 2.65( 72.56%)d 0.00( 0.04%) 0.0001 0.5235 -0.0043 0.0014 0.2836 0.0130 -0.3226 -0.0040 0.7355 0.0033 -0.0051 0.0086 -0.0121 -0.0013 0.0120 ( 47.43%) 0.6887* C 6 s( 26.79%)p 2.73( 73.17%)d 0.00( 0.04%) 0.0005 0.5175 -0.0071 0.0030 -0.2626 0.0066 0.2877 -0.0047 -0.7615 -0.0083 -0.0037 0.0103 -0.0105 -0.0000 0.0144 3. (1.97386) BD ( 1) C 1 - C 10 ( 50.24%) 0.7088* C 1 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.06%) 0.0002 0.5190 -0.0052 0.0001 -0.8486 -0.0030 -0.0684 -0.0029 -0.0719 -0.0089 0.0037 0.0047 0.0014 0.0203 -0.0113 ( 49.76%) 0.7054* C 10 s( 31.18%)p 2.21( 68.78%)d 0.00( 0.04%) 0.0000 0.5584 0.0052 -0.0011 0.8277 -0.0223 0.0377 -0.0001 0.0264 -0.0080 0.0014 0.0007 -0.0002 0.0156 -0.0113 4. (1.97881) BD ( 1) C 1 -Cl 23 ( 45.53%) 0.6747* C 1 s( 18.12%)p 4.51( 81.69%)d 0.01( 0.19%) -0.0000 0.4253 0.0182 -0.0032 0.3560 0.0041 -0.5038 0.0084 -0.6604 0.0014 -0.0159 -0.0208 0.0320 -0.0060 0.0135 ( 54.47%) 0.7381*Cl 23 s( 18.49%)p 4.38( 81.07%)d 0.02( 0.45%) 0.0000 0.0003 0.4273 -0.0479 0.0004 -0.0001 -0.3625 0.0204 0.0001 0.4978 -0.0291 0.0001 0.6548 -0.0376 -0.0254 -0.0340 0.0469 -0.0081 0.0202 5. (1.98849) BD ( 1) C 2 - H 3 ( 62.33%) 0.7895* C 2 s( 24.25%)p 3.12( 75.69%)d 0.00( 0.06%) -0.0000 0.4924 0.0030 -0.0007 -0.2666 0.0224 0.3130 0.0147 -0.7663 0.0013 -0.0054 0.0132 -0.0122 0.0003 0.0168 ( 37.67%) 0.6137* H 3 s(100.00%) 1.0000 0.0011 6. (1.98164) BD ( 1) C 2 - H 4 ( 61.92%) 0.7869* C 2 s( 24.32%)p 3.11( 75.61%)d 0.00( 0.07%) -0.0002 0.4931 0.0044 -0.0007 -0.3431 0.0195 0.4844 0.0195 0.6348 -0.0016 -0.0099 -0.0142 0.0169 -0.0018 0.0084 ( 38.08%) 0.6171* H 4 s(100.00%) 1.0000 0.0011 7. (1.98879) BD ( 1) C 2 - H 5 ( 62.71%) 0.7919* C 2 s( 24.61%)p 3.06( 75.33%)d 0.00( 0.06%) -0.0000 0.4961 -0.0032 -0.0007 0.8650 -0.0076 0.0549 0.0203 0.0402 -0.0061 0.0011 0.0026 0.0005 0.0211 -0.0119 ( 37.29%) 0.6107* H 5 s(100.00%) 1.0000 0.0010 8. (1.98841) BD ( 1) C 6 - H 7 ( 62.04%) 0.7877* C 6 s( 24.35%)p 3.10( 75.59%)d 0.00( 0.06%) 0.0000 -0.4934 -0.0002 0.0007 0.2481 -0.0126 0.8259 -0.0014 -0.1085 -0.0173 -0.0131 0.0014 0.0031 0.0173 0.0121 ( 37.96%) 0.6161* H 7 s(100.00%) -1.0000 -0.0006 9. (1.98738) BD ( 1) C 6 - H 8 ( 62.37%) 0.7897* C 6 s( 24.33%)p 3.11( 75.61%)d 0.00( 0.06%) -0.0001 0.4932 0.0008 -0.0008 0.8668 -0.0041 0.0411 -0.0099 0.0514 0.0167 0.0030 0.0008 0.0003 0.0212 -0.0124 ( 37.63%) 0.6134* H 8 s(100.00%) 1.0000 0.0012 10. (1.98180) BD ( 1) C 6 - H 9 ( 62.11%) 0.7881* C 6 s( 24.47%)p 3.08( 75.46%)d 0.00( 0.06%) -0.0002 0.4947 0.0022 -0.0007 -0.3422 0.0093 0.4822 -0.0115 0.6360 0.0155 -0.0107 -0.0129 0.0178 -0.0035 0.0059 ( 37.89%) 0.6156* H 9 s(100.00%) 1.0000 0.0008 11. (1.97744) BD ( 1) C 10 - C 11 ( 50.99%) 0.7140* C 10 s( 34.51%)p 1.90( 65.45%)d 0.00( 0.04%) -0.0003 0.5875 -0.0048 0.0008 -0.4236 0.0002 0.6798 0.0102 -0.1131 -0.0008 -0.0149 0.0028 -0.0037 -0.0064 -0.0103 ( 49.01%) 0.7001* C 11 s( 34.22%)p 1.92( 65.74%)d 0.00( 0.04%) -0.0000 0.5849 -0.0050 0.0019 0.4468 0.0168 -0.6678 0.0009 0.1077 0.0005 -0.0143 0.0027 -0.0045 -0.0077 -0.0111 12. (1.62853) BD ( 2) C 10 - C 11 ( 48.19%) 0.6942* C 10 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0061 0.0047 -0.0001 -0.0419 -0.0014 0.1334 0.0003 0.9900 0.0006 -0.0025 -0.0163 0.0102 -0.0006 -0.0034 ( 51.81%) 0.7198* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0003 0.0011 0.0001 -0.0466 -0.0001 0.1288 0.0001 0.9904 -0.0028 0.0009 -0.0005 -0.0185 0.0027 0.0047 13. (1.97914) BD ( 1) C 10 - C 15 ( 51.07%) 0.7146* C 10 s( 34.25%)p 1.92( 65.71%)d 0.00( 0.04%) -0.0002 0.5853 -0.0045 0.0005 -0.3645 0.0017 -0.7197 -0.0107 0.0780 -0.0001 0.0137 -0.0017 -0.0032 -0.0091 -0.0107 ( 48.93%) 0.6995* C 15 s( 34.55%)p 1.89( 65.40%)d 0.00( 0.04%) -0.0000 0.5878 -0.0049 0.0019 0.3844 0.0184 0.7077 -0.0018 -0.0719 -0.0002 0.0130 -0.0009 -0.0032 -0.0108 -0.0117 14. (1.97644) BD ( 1) C 11 - C 12 ( 50.03%) 0.7073* C 11 s( 34.52%)p 1.90( 65.44%)d 0.00( 0.04%) 0.0000 0.5875 -0.0100 0.0004 -0.8069 -0.0134 -0.0311 0.0321 -0.0341 -0.0049 0.0044 0.0011 -0.0003 0.0165 -0.0114 ( 49.97%) 0.7069* C 12 s( 35.29%)p 1.83( 64.67%)d 0.00( 0.04%) -0.0002 0.5940 -0.0102 0.0001 0.8012 0.0112 0.0445 0.0329 0.0391 -0.0039 -0.0018 0.0023 -0.0005 0.0162 -0.0111 15. (1.98104) BD ( 1) C 11 - H 22 ( 62.75%) 0.7922* C 11 s( 31.20%)p 2.20( 68.74%)d 0.00( 0.05%) -0.0004 0.5585 0.0112 -0.0017 0.3818 -0.0203 0.7316 -0.0038 -0.0773 -0.0010 0.0161 -0.0014 -0.0032 -0.0111 -0.0122 ( 37.25%) 0.6103* H 22 s(100.00%) 1.0000 0.0010 16. (1.98018) BD ( 1) C 12 - C 13 ( 48.83%) 0.6988* C 12 s( 33.75%)p 1.96( 66.21%)d 0.00( 0.05%) 0.0000 0.5808 -0.0081 0.0012 -0.3947 -0.0269 -0.7073 0.0042 0.0723 -0.0020 0.0148 -0.0014 -0.0034 -0.0106 -0.0120 ( 51.17%) 0.7153* C 13 s( 37.81%)p 1.64( 62.15%)d 0.00( 0.04%) -0.0002 0.6149 0.0006 0.0013 0.3175 -0.0177 0.7172 0.0073 -0.0770 -0.0020 0.0120 -0.0012 -0.0030 -0.0106 -0.0097 17. (1.63227) BD ( 2) C 12 - C 13 ( 44.40%) 0.6663* C 12 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0017 0.0005 0.0001 -0.0543 -0.0000 0.1301 -0.0000 0.9898 0.0002 0.0012 0.0002 -0.0214 0.0028 0.0051 ( 55.60%) 0.7457* C 13 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0001 0.0005 0.0000 -0.0521 0.0004 0.1295 -0.0012 0.9901 -0.0091 0.0004 0.0066 0.0095 -0.0016 -0.0015 18. (1.98046) BD ( 1) C 12 - H 21 ( 64.01%) 0.8000* C 12 s( 30.93%)p 2.23( 69.02%)d 0.00( 0.05%) -0.0002 0.5560 0.0135 -0.0010 -0.4446 0.0078 0.6923 -0.0115 -0.1144 0.0018 -0.0172 0.0029 -0.0044 -0.0069 -0.0114 ( 35.99%) 0.5999* H 21 s(100.00%) 1.0000 0.0031 19. (1.97854) BD ( 1) C 13 - C 14 ( 51.07%) 0.7147* C 13 s( 37.98%)p 1.63( 61.98%)d 0.00( 0.04%) -0.0003 0.6163 0.0010 0.0012 0.3754 -0.0147 -0.6832 -0.0087 0.1092 0.0002 -0.0134 0.0022 -0.0042 -0.0086 -0.0098 ( 48.93%) 0.6995* C 14 s( 33.76%)p 1.96( 66.19%)d 0.00( 0.05%) 0.0000 0.5810 -0.0078 0.0012 -0.4578 -0.0260 0.6628 -0.0064 -0.1107 -0.0005 -0.0164 0.0029 -0.0045 -0.0071 -0.0119 20. (1.98885) BD ( 1) C 13 - N 18 ( 37.22%) 0.6101* C 13 s( 24.11%)p 3.14( 75.75%)d 0.01( 0.14%) -0.0001 0.4909 -0.0112 -0.0040 -0.8684 -0.0098 -0.0408 0.0048 -0.0403 -0.0012 0.0027 0.0029 0.0003 0.0326 -0.0179 ( 62.78%) 0.7923* N 18 s( 39.20%)p 1.55( 60.75%)d 0.00( 0.05%) 0.0001 0.6254 0.0284 -0.0020 0.7763 -0.0289 0.0544 0.0041 0.0333 -0.0021 -0.0003 0.0019 0.0012 0.0217 -0.0074 21. (1.97616) BD ( 1) C 14 - C 15 ( 50.20%) 0.7085* C 14 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) -0.0002 0.5957 -0.0094 0.0003 0.8004 0.0137 0.0373 -0.0316 0.0377 0.0045 0.0051 0.0013 -0.0003 0.0152 -0.0111 ( 49.80%) 0.7057* C 15 s( 34.46%)p 1.90( 65.50%)d 0.00( 0.04%) 0.0000 0.5870 -0.0107 0.0003 -0.8061 -0.0108 -0.0529 -0.0338 -0.0337 0.0041 -0.0011 0.0019 -0.0004 0.0170 -0.0112 22. (1.65750) BD ( 2) C 14 - C 15 ( 48.65%) 0.6975* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0007 0.0009 0.0001 -0.0522 0.0001 0.1299 -0.0009 0.9899 -0.0065 0.0017 0.0173 0.0116 -0.0025 -0.0009 ( 51.35%) 0.7166* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0021 0.0025 0.0005 -0.0515 -0.0013 0.1303 -0.0008 0.9899 -0.0057 -0.0026 -0.0168 0.0095 -0.0002 -0.0033 23. (1.98117) BD ( 1) C 14 - H 17 ( 63.65%) 0.7978* C 14 s( 30.71%)p 2.25( 69.24%)d 0.00( 0.05%) 0.0002 -0.5540 -0.0130 0.0012 0.3813 -0.0090 0.7355 -0.0101 -0.0768 0.0011 -0.0161 0.0016 0.0033 0.0100 0.0119 ( 36.35%) 0.6029* H 17 s(100.00%) -1.0000 -0.0027 24. (1.98164) BD ( 1) C 15 - H 16 ( 62.87%) 0.7929* C 15 s( 30.93%)p 2.23( 69.02%)d 0.00( 0.05%) 0.0004 -0.5560 -0.0118 0.0016 -0.4454 0.0152 0.6916 -0.0039 -0.1153 0.0038 0.0174 -0.0033 0.0050 0.0077 0.0118 ( 37.13%) 0.6093* H 16 s(100.00%) -1.0000 -0.0020 25. (1.99470) BD ( 1) N 18 - O 19 ( 47.91%) 0.6922* N 18 s( 32.02%)p 2.12( 67.84%)d 0.00( 0.14%) -0.0001 -0.5641 0.0446 -0.0011 0.4074 0.0513 0.7089 0.0449 -0.0722 -0.0032 -0.0262 0.0031 0.0049 0.0203 0.0154 ( 52.09%) 0.7217* O 19 s( 23.91%)p 3.18( 75.94%)d 0.01( 0.15%) -0.0000 -0.4873 0.0407 -0.0022 -0.3938 0.0055 -0.7730 0.0184 0.0800 -0.0021 -0.0280 0.0031 0.0049 0.0190 0.0169 26. (1.98714) BD ( 2) N 18 - O 19 ( 42.23%) 0.6499* N 18 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) -0.0000 -0.0004 0.0001 -0.0000 -0.0512 0.0007 0.1298 -0.0014 0.9888 -0.0114 0.0006 -0.0150 -0.0478 0.0071 0.0097 ( 57.77%) 0.7601* O 19 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) -0.0000 -0.0004 0.0000 -0.0000 -0.0517 0.0007 0.1290 -0.0019 0.9890 -0.0141 0.0012 0.0257 0.0410 -0.0067 -0.0071 27. (1.99040) BD ( 1) N 18 - O 20 ( 55.29%) 0.7436* N 18 s( 28.67%)p 2.49( 71.26%)d 0.00( 0.08%) 0.0001 -0.5354 -0.0043 -0.0028 0.4754 0.0191 -0.6877 -0.0097 0.1147 0.0023 0.0232 -0.0034 0.0048 0.0097 0.0098 ( 44.71%) 0.6687* O 20 s( 10.04%)p 8.94( 89.79%)d 0.02( 0.17%) -0.0000 -0.3139 0.0434 -0.0028 -0.5243 -0.0057 0.7785 0.0153 -0.1295 -0.0023 0.0328 -0.0053 0.0077 0.0130 0.0182 28. (1.99888) CR ( 1) C 1 s(100.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 29. (1.99934) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 0.0004 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 30. (1.99932) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 -0.0001 -0.0000 0.0005 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 31. (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 32. (1.99906) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 33. (1.99906) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 34. (1.99875) CR ( 1) C 13 s(100.00%) 1.0000 0.0004 -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 35. (1.99905) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 36. (1.99906) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0003 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 37. (1.99950) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 38. (1.99983) CR ( 1) O 19 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 39. (1.99994) CR ( 1) O 20 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 40. (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 41. (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 42. (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 43. (1.99996) CR ( 4)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 1.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 44. (1.99994) 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 45. (1.98196) LP ( 1) O 19 s( 75.95%)p 0.32( 24.05%)d 0.00( 0.00%) -0.0003 0.8714 0.0111 -0.0008 -0.2744 0.0021 -0.4046 0.0022 0.0388 -0.0001 -0.0043 0.0001 0.0010 0.0006 0.0051 46. (1.86946) LP ( 2) O 19 s( 0.29%)p99.99( 99.61%)d 0.33( 0.10%) -0.0001 0.0535 0.0063 -0.0018 0.8750 0.0087 -0.4681 -0.0042 0.1068 0.0010 0.0151 -0.0004 0.0038 0.0266 -0.0024 47. (1.98834) LP ( 1) O 20 s( 90.10%)p 0.11( 9.90%)d 0.00( 0.00%) -0.0001 0.9492 0.0056 -0.0006 -0.1874 -0.0022 0.2492 0.0027 -0.0421 -0.0005 -0.0023 0.0002 -0.0002 -0.0016 0.0007 48. (1.94709) LP ( 2) O 20 s( 0.02%)p99.99( 99.94%)d 1.38( 0.03%) -0.0001 0.0155 0.0028 -0.0009 0.8283 -0.0040 0.5590 -0.0036 -0.0296 0.0002 -0.0048 0.0017 0.0019 0.0177 -0.0010 49. (1.52815) LP ( 3) O 20 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0003 -0.0000 0.0000 0.0520 -0.0001 -0.1295 0.0002 -0.9898 0.0014 -0.0034 -0.0170 0.0212 -0.0019 -0.0065 50. (1.99232) LP ( 1)Cl 23 s( 81.30%)p 0.23( 18.68%)d 0.00( 0.01%) 0.0000 -0.0003 0.9016 0.0120 -0.0002 0.0001 0.1112 -0.0064 -0.0001 -0.2350 0.0077 -0.0001 -0.3450 0.0099 0.0037 0.0049 -0.0079 0.0015 -0.0039 51. (1.96678) LP ( 2)Cl 23 s( 0.10%)p99.99( 99.88%)d 0.16( 0.02%) 0.0000 -0.0000 0.0321 0.0009 -0.0001 0.0000 0.2013 0.0023 0.0000 -0.7334 -0.0112 -0.0000 0.6482 0.0101 0.0061 -0.0019 -0.0027 0.0040 0.0102 52. (1.96093) LP ( 3)Cl 23 s( 0.30%)p99.99( 99.69%)d 0.07( 0.02%) -0.0000 -0.0001 0.0543 0.0004 0.0002 -0.0000 0.9022 0.0134 -0.0000 0.3947 0.0072 -0.0000 0.1639 0.0021 0.0043 0.0090 0.0060 -0.0073 0.0027 53. (0.00794) RY*( 1) C 1 s( 0.78%)p99.99( 95.27%)d 5.06( 3.95%) -0.0000 0.0007 0.0879 0.0087 -0.0043 -0.0232 0.0062 0.9642 0.0123 -0.1495 -0.1132 0.0405 0.0907 -0.0907 -0.0926 54. (0.00560) RY*( 2) C 1 s( 1.03%)p86.98( 89.64%)d 9.05( 9.33%) -0.0000 -0.0059 0.0998 0.0178 -0.0162 0.7545 0.0037 0.1013 -0.0051 0.5627 0.1320 0.1664 0.0917 -0.1122 0.1648 55. (0.00521) RY*( 3) C 1 s( 4.34%)p21.27( 92.30%)d 0.78( 3.36%) -0.0000 0.0121 0.2068 0.0221 -0.0022 -0.5820 0.0151 0.0975 0.0075 0.7579 -0.0505 -0.1229 0.0277 0.0805 0.0935 56. (0.00093) RY*( 4) C 1 s( 6.74%)p 0.56( 3.77%)d13.28( 89.49%) -0.0000 -0.0082 0.2575 -0.0319 -0.0200 0.0856 0.0212 -0.0770 0.0344 -0.1496 -0.1395 -0.6146 0.6204 -0.1346 0.3077 57. (0.00065) RY*( 5) C 1 s( 0.01%)p 1.00( 4.44%)d21.53( 95.55%) -0.0000 -0.0012 -0.0057 0.0078 -0.0022 0.1342 0.0052 0.1476 -0.0113 -0.0666 -0.0557 -0.3876 -0.6009 0.3738 0.5490 58. (0.00054) RY*( 6) C 1 s( 5.13%)p 0.19( 0.95%)d18.30( 93.92%) -0.0000 0.0009 0.2237 0.0359 -0.0139 0.0641 -0.0154 -0.0432 -0.0004 0.0557 0.0107 -0.4197 -0.4657 -0.6446 -0.3614 59. (0.00048) RY*( 7) C 1 s( 1.31%)p 3.64( 4.78%)d71.46( 93.91%) 0.0000 -0.0025 0.1069 0.0414 0.0176 0.2003 -0.0036 0.0292 0.0081 0.0801 0.1390 -0.3682 0.0679 0.6132 -0.6353 60. (0.00036) RY*( 8) C 1 s( 4.14%)p 1.07( 4.43%)d22.08( 91.43%) 0.0000 0.0030 0.2011 0.0309 0.0041 -0.1451 -0.0113 0.0763 0.0007 -0.1313 0.9425 -0.0122 0.0314 -0.0435 0.1519 61. (0.00021) RY*( 9) C 1 s( 76.96%)p 0.06( 4.73%)d 0.24( 18.30%) -0.0000 -0.0008 0.8734 0.0820 -0.0005 0.0214 0.0088 -0.1191 0.0023 -0.1806 -0.1898 0.3390 -0.1056 0.1433 0.0198 62. (0.00001) RY*(10) C 1 s( 99.54%)p 0.00( 0.04%)d 0.00( 0.42%) 63. (0.00271) RY*( 1) C 2 s( 1.09%)p85.51( 93.34%)d 5.10( 5.57%) 0.0000 -0.0019 0.1044 0.0042 -0.0085 -0.1483 0.0046 -0.0189 -0.0079 -0.9544 0.0667 -0.0057 0.2037 0.0469 -0.0865 64. (0.00240) RY*( 2) C 2 s( 0.05%)p99.99( 93.98%)d99.99( 5.98%) -0.0000 0.0151 0.0148 0.0019 -0.0278 -0.9019 -0.0016 0.3132 -0.0040 0.1655 0.1554 -0.0044 0.0206 0.1766 -0.0634 65. (0.00102) RY*( 3) C 2 s( 55.96%)p 0.73( 40.69%)d 0.06( 3.35%) -0.0000 -0.0158 0.7479 0.0034 0.0004 0.2440 -0.0196 0.5886 0.0031 0.0213 0.1268 0.0242 -0.1166 0.0030 -0.0571 66. (0.00020) RY*( 4) C 2 s( 14.98%)p 2.72( 40.72%)d 2.96( 44.29%) 0.0000 0.0183 0.3859 0.0243 -0.0010 -0.1560 0.0230 -0.6182 0.0135 -0.0078 0.3045 0.1597 -0.5571 0.0325 -0.1155 67. (0.00011) RY*( 5) C 2 s( 30.51%)p 0.65( 19.78%)d 1.63( 49.72%) -0.0000 0.0126 0.4771 0.2781 0.0096 -0.1456 -0.0009 -0.3731 -0.0134 0.1925 -0.2026 -0.0491 0.6458 -0.1799 0.0660 68. (0.00005) RY*( 6) C 2 s( 0.97%)p 8.14( 7.88%)d94.11( 91.15%) 69. (0.00003) RY*( 7) C 2 s( 2.41%)p 0.11( 0.27%)d40.33( 97.31%) 70. (0.00002) RY*( 8) C 2 s( 2.43%)p 0.39( 0.94%)d39.71( 96.63%) 71. (0.00001) RY*( 9) C 2 s( 0.39%)p 1.06( 0.41%)d99.99( 99.20%) 72. (0.00000) RY*(10) C 2 s( 91.30%)p 0.02( 2.13%)d 0.07( 6.57%) 73. (0.00118) RY*( 1) H 3 s(100.00%) -0.0011 1.0000 74. (0.00096) RY*( 1) H 4 s(100.00%) -0.0011 1.0000 75. (0.00101) RY*( 1) H 5 s(100.00%) -0.0010 1.0000 76. (0.00286) RY*( 1) C 6 s( 0.65%)p99.99( 95.94%)d 5.26( 3.41%) 0.0000 -0.0063 0.0800 0.0065 0.0042 0.3492 -0.0126 -0.8254 0.0016 -0.3950 0.0059 -0.0168 0.1233 0.0562 0.1243 77. (0.00229) RY*( 2) C 6 s( 0.50%)p99.99( 91.04%)d16.92( 8.46%) -0.0000 0.0006 0.0707 -0.0010 -0.0182 -0.8259 -0.0086 -0.4253 -0.0037 0.2170 -0.0420 0.1680 0.1046 0.2065 -0.0318 78. (0.00099) RY*( 3) C 6 s( 62.14%)p 0.57( 35.71%)d 0.03( 2.14%) -0.0000 -0.0131 0.7882 0.0050 -0.0025 0.2473 0.0075 -0.0970 -0.0130 0.5351 0.0191 0.0669 -0.1253 -0.0299 -0.0000 79. (0.00017) RY*( 4) C 6 s( 15.57%)p 2.84( 44.20%)d 2.58( 40.23%) 0.0000 0.0184 0.3919 0.0413 -0.0045 -0.1722 0.0040 0.1634 0.0237 -0.6205 0.0920 0.3805 -0.4541 0.0756 -0.1928 80. (0.00013) RY*( 5) C 6 s( 15.57%)p 1.20( 18.74%)d 4.22( 65.69%) -0.0000 0.0114 0.3622 0.1562 0.0153 -0.2989 -0.0059 0.1350 -0.0044 -0.2821 0.1138 -0.4799 0.2351 -0.3772 0.4648 81. (0.00008) RY*( 6) C 6 s( 8.29%)p 1.28( 10.63%)d 9.78( 81.07%) 82. (0.00002) RY*( 7) C 6 s( 2.00%)p 0.52( 1.03%)d48.61( 96.97%) 83. (0.00000) RY*( 8) C 6 s( 94.26%)p 0.02( 1.70%)d 0.04( 4.05%) 84. (0.00001) RY*( 9) C 6 s( 0.93%)p 1.16( 1.09%)d99.99( 97.98%) 85. (0.00000) RY*(10) C 6 s( 0.15%)p 0.52( 0.08%)d99.99( 99.76%) 86. (0.00091) RY*( 1) H 7 s(100.00%) -0.0006 1.0000 87. (0.00112) RY*( 1) H 8 s(100.00%) -0.0012 1.0000 88. (0.00085) RY*( 1) H 9 s(100.00%) -0.0008 1.0000 89. (0.00516) RY*( 1) C 10 s( 1.19%)p78.70( 93.27%)d 4.68( 5.54%) -0.0000 0.0112 0.1080 -0.0073 0.0210 0.8971 0.0056 -0.3459 0.0012 0.0881 -0.0950 0.0183 -0.0278 -0.2104 0.0320 90. (0.00477) RY*( 2) C 10 s( 0.08%)p99.99( 95.38%)d59.56( 4.55%) -0.0000 0.0037 0.0248 -0.0117 0.0082 0.3464 -0.0091 0.9074 0.0008 -0.1016 0.1581 -0.0741 -0.0020 -0.1221 -0.0081 91. (0.00310) RY*( 3) C 10 s( 1.32%)p71.21( 94.33%)d 3.28( 4.35%) 0.0000 -0.0046 0.1144 0.0115 -0.0062 0.0328 0.0022 -0.1451 -0.0041 -0.9597 0.0278 -0.1994 0.0374 -0.0070 -0.0389 92. (0.00141) RY*( 4) C 10 s( 96.49%)p 0.03( 2.51%)d 0.01( 1.01%) 0.0000 0.0009 0.9822 0.0101 -0.0088 -0.1237 -0.0007 0.0274 -0.0034 0.0944 0.0275 0.0673 -0.0592 -0.0313 -0.0172 93. (0.00070) RY*( 5) C 10 s( 0.28%)p 2.57( 0.71%)d99.99( 99.01%) 0.0000 0.0005 0.0517 0.0096 0.0007 -0.0197 -0.0025 0.0001 -0.0133 0.0808 -0.0980 -0.1539 0.9458 -0.1489 -0.2002 94. (0.00023) RY*( 6) C 10 s( 0.71%)p 2.99( 2.11%)d99.99( 97.19%) -0.0000 0.0043 0.0365 0.0755 0.0026 -0.0565 -0.0171 0.1204 -0.0063 0.0555 -0.7910 -0.5192 -0.1293 -0.0336 0.2424 95. (0.00014) RY*( 7) C 10 s( 0.12%)p49.87( 6.05%)d99.99( 93.82%) 0.0000 0.0005 0.0018 0.0348 0.0036 -0.0554 0.0143 -0.1417 -0.0122 0.1924 0.5339 -0.7699 -0.1214 -0.2138 0.0018 96. (0.00007) RY*( 8) C 10 s( 0.47%)p11.93( 5.59%)d99.99( 93.95%) 97. (0.00006) RY*( 9) C 10 s( 36.34%)p 0.00( 0.12%)d 1.75( 63.54%) 98. (0.00002) RY*(10) C 10 s( 63.05%)p 0.00( 0.05%)d 0.59( 36.89%) 99. (0.00438) RY*( 1) C 11 s( 0.03%)p99.99( 92.84%)d99.99( 7.13%) 0.0000 -0.0109 0.0128 0.0024 0.0226 0.3658 0.0183 0.8869 -0.0017 -0.0842 -0.2187 0.0365 0.0095 0.1475 0.0187 100. (0.00262) RY*( 2) C 11 s( 0.89%)p99.99( 96.77%)d 2.62( 2.34%) 0.0000 -0.0149 0.0900 0.0247 0.0159 -0.9052 -0.0221 0.3736 0.0031 -0.0896 -0.0540 -0.0001 -0.0211 -0.1412 0.0094 101. (0.00058) RY*( 3) C 11 s( 0.12%)p99.99( 25.10%)d99.99( 74.78%) 0.0000 0.0004 0.0341 -0.0016 -0.0002 -0.0221 -0.0015 0.0576 -0.0077 0.4972 0.1372 0.6959 -0.4622 0.0281 0.1740 102. (0.00038) RY*( 4) C 11 s( 8.51%)p 7.09( 60.35%)d 3.66( 31.14%) 0.0000 0.0013 0.2906 0.0248 -0.0037 -0.0107 -0.0030 0.0853 0.0020 0.7721 -0.0449 -0.5525 -0.0056 0.0084 -0.0631 103. (0.00033) RY*( 5) C 11 s( 90.32%)p 0.08( 7.37%)d 0.03( 2.31%) -0.0000 0.0039 0.9462 0.0884 -0.0120 0.0949 -0.0094 -0.0712 -0.0006 -0.2437 0.0216 0.1441 0.0216 -0.0340 0.0164 104. (0.00009) RY*( 6) C 11 s( 4.74%)p 0.41( 1.96%)d19.66( 93.29%) 105. (0.00004) RY*( 7) C 11 s( 59.63%)p 0.00( 0.24%)d 0.67( 40.13%) 106. (0.00004) RY*( 8) C 11 s( 0.12%)p62.55( 7.24%)d99.99( 92.64%) 107. (0.00001) RY*( 9) C 11 s( 0.23%)p35.00( 8.08%)d99.99( 91.69%) 108. (0.00001) RY*(10) C 11 s( 35.47%)p 0.00( 0.17%)d 1.81( 64.36%) 109. (0.00476) RY*( 1) C 12 s( 0.32%)p99.99( 95.20%)d13.80( 4.48%) -0.0000 -0.0126 0.0512 0.0215 -0.0096 -0.7076 0.0277 0.6599 -0.0042 -0.1221 0.1957 -0.0231 0.0265 0.0683 0.0246 110. (0.00350) RY*( 2) C 12 s( 0.05%)p99.99( 98.17%)d37.51( 1.78%) 0.0000 0.0075 0.0196 0.0058 0.0318 -0.6951 0.0073 -0.7030 0.0008 0.0577 -0.1241 0.0195 -0.0025 0.0444 -0.0066 111. (0.00075) RY*( 3) C 12 s( 0.00%)p 1.00( 26.10%)d 2.83( 73.90%) -0.0000 -0.0002 -0.0008 0.0019 -0.0008 0.0266 0.0015 -0.0679 0.0116 -0.5055 0.0606 0.6666 0.5261 -0.1032 -0.0599 112. (0.00041) RY*( 4) C 12 s( 0.41%)p99.99( 66.06%)d82.34( 33.54%) 0.0000 0.0003 0.0636 0.0056 0.0007 -0.0370 -0.0010 0.1050 0.0009 0.8051 0.0683 0.5695 0.0548 -0.0453 0.0363 113. (0.00034) RY*( 5) C 12 s( 95.14%)p 0.00( 0.41%)d 0.05( 4.45%) 0.0000 0.0029 0.9732 0.0657 0.0145 0.0336 -0.0156 -0.0118 0.0024 -0.0490 -0.0591 -0.0404 -0.0306 -0.1957 -0.0112 114. (0.00008) RY*( 6) C 12 s( 2.69%)p 0.33( 0.88%)d35.81( 96.42%) 115. (0.00004) RY*( 7) C 12 s( 70.10%)p 0.00( 0.10%)d 0.43( 29.80%) 116. (0.00004) RY*( 8) C 12 s( 1.47%)p 3.79( 5.57%)d63.32( 92.96%) 117. (0.00001) RY*( 9) C 12 s( 0.95%)p 7.80( 7.38%)d97.01( 91.68%) 118. (0.00001) RY*(10) C 12 s( 28.91%)p 0.01( 0.29%)d 2.45( 70.80%) 119. (0.00716) RY*( 1) C 13 s( 0.01%)p 1.00( 98.18%)d 0.02( 1.82%) 0.0000 0.0065 -0.0063 0.0014 0.0091 0.3533 -0.0076 0.9200 0.0016 -0.1019 -0.0854 0.0175 0.0056 0.1018 -0.0124 120. (0.00509) RY*( 2) C 13 s( 3.30%)p26.91( 88.86%)d 2.38( 7.84%) -0.0000 -0.0197 0.1801 -0.0135 -0.0123 -0.8698 -0.0059 0.3512 -0.0000 -0.0918 -0.0536 -0.0095 -0.0323 -0.2713 0.0288 121. (0.00076) RY*( 3) C 13 s( 95.24%)p 0.04( 3.65%)d 0.01( 1.10%) 0.0000 0.0095 0.9759 -0.0029 -0.0101 0.1753 0.0027 -0.0665 -0.0013 0.0359 -0.1004 -0.0005 0.0217 0.0070 0.0208 122. (0.00076) RY*( 4) C 13 s( 0.01%)p 1.00( 16.63%)d 5.01( 83.36%) 0.0000 0.0001 0.0079 -0.0012 -0.0007 -0.0202 0.0019 0.0518 0.0137 0.4038 0.0134 -0.2352 -0.8549 0.1266 0.1764 123. (0.00068) RY*( 5) C 13 s( 0.08%)p99.99( 53.01%)d99.99( 46.92%) -0.0000 0.0002 0.0275 0.0014 -0.0002 0.0436 -0.0006 -0.0967 -0.0054 -0.7203 0.0849 0.4904 -0.4449 0.0318 0.1499 124. (0.00029) RY*( 6) C 13 s( 0.00%)p 1.00( 30.32%)d 2.30( 69.68%) -0.0000 0.0003 -0.0003 0.0061 -0.0010 0.0368 0.0000 -0.0714 0.0007 -0.5447 -0.1037 -0.8244 -0.0466 0.0217 -0.0609 125. (0.00027) RY*( 7) C 13 s( 2.28%)p 0.39( 0.90%)d42.39( 96.82%) 0.0000 -0.0002 0.1074 0.1063 0.0026 -0.0032 -0.0186 0.0923 0.0025 -0.0109 0.9748 -0.1234 0.0460 0.0034 -0.0250 126. (0.00019) RY*( 8) C 13 s( 0.35%)p23.55( 8.32%)d99.99( 91.32%) 0.0000 -0.0155 0.0486 -0.0306 0.0334 -0.2846 0.0025 -0.0016 0.0014 -0.0328 -0.0095 0.0481 0.0661 0.9223 -0.2362 127. (0.00005) RY*( 9) C 13 s( 68.02%)p 0.00( 0.18%)d 0.47( 31.80%) 128. (0.00001) RY*(10) C 13 s( 30.80%)p 0.00( 0.08%)d 2.24( 69.12%) 129. (0.00459) RY*( 1) C 14 s( 0.14%)p99.99( 94.76%)d36.15( 5.10%) 0.0000 -0.0123 0.0272 0.0228 -0.0068 -0.6675 -0.0291 -0.7048 0.0033 0.0663 -0.1890 0.0284 0.0110 0.1172 0.0241 130. (0.00342) RY*( 2) C 14 s( 0.01%)p 1.00( 98.23%)d 0.02( 1.76%) 0.0000 0.0094 0.0027 0.0007 0.0307 -0.7343 -0.0059 0.6538 0.0023 -0.1208 0.1273 -0.0138 0.0074 0.0303 -0.0166 131. (0.00072) RY*( 3) C 14 s( 0.02%)p99.99( 30.62%)d99.99( 69.36%) -0.0000 -0.0002 0.0145 0.0038 0.0005 0.0236 -0.0010 -0.0760 -0.0105 -0.5475 0.1225 0.6847 -0.4258 0.0199 0.1675 132. (0.00044) RY*( 4) C 14 s( 0.52%)p99.99( 62.48%)d70.94( 36.99%) -0.0000 0.0006 0.0722 -0.0012 0.0014 -0.0344 0.0004 0.1079 -0.0052 0.7823 0.0719 0.5991 -0.0195 -0.0453 0.0584 133. (0.00032) RY*( 5) C 14 s( 96.25%)p 0.00( 0.28%)d 0.04( 3.47%) -0.0000 0.0024 0.9771 0.0880 0.0117 0.0041 0.0161 -0.0095 -0.0018 -0.0481 0.0353 -0.0691 -0.0158 -0.1680 -0.0123 134. (0.00008) RY*( 6) C 14 s( 2.75%)p 0.33( 0.92%)d35.00( 96.33%) 135. (0.00003) RY*( 7) C 14 s( 67.79%)p 0.00( 0.18%)d 0.47( 32.03%) 136. (0.00004) RY*( 8) C 14 s( 1.74%)p 3.41( 5.93%)d53.15( 92.33%) 137. (0.00001) RY*( 9) C 14 s( 1.11%)p 5.96( 6.60%)d83.34( 92.29%) 138. (0.00001) RY*(10) C 14 s( 29.71%)p 0.00( 0.14%)d 2.36( 70.15%) 139. (0.00476) RY*( 1) C 15 s( 0.04%)p99.99( 93.56%)d99.99( 6.39%) -0.0000 0.0103 0.0170 0.0055 -0.0188 -0.6198 0.0213 0.7371 -0.0046 -0.0853 -0.2241 0.0200 -0.0280 -0.1111 -0.0137 140. (0.00304) RY*( 2) C 15 s( 1.02%)p95.21( 97.31%)d 1.63( 1.67%) 0.0000 -0.0142 0.0967 0.0258 0.0218 -0.7590 0.0156 -0.6224 -0.0023 0.0942 0.0729 -0.0143 0.0066 -0.1052 0.0064 141. (0.00056) RY*( 3) C 15 s( 0.34%)p99.99( 35.36%)d99.99( 64.30%) -0.0000 0.0019 0.0579 0.0029 -0.0004 0.0158 0.0000 0.0882 0.0086 0.5878 0.0548 0.6041 0.5171 -0.0716 -0.0503 142. (0.00041) RY*( 4) C 15 s( 5.02%)p11.23( 56.44%)d 7.67( 38.54%) -0.0000 -0.0018 0.2230 0.0228 -0.0052 0.0137 0.0045 -0.0883 0.0034 -0.7459 0.0502 0.6031 0.1166 -0.0740 -0.0061 143. (0.00034) RY*( 5) C 15 s( 93.16%)p 0.03( 2.77%)d 0.04( 4.07%) -0.0000 0.0031 0.9627 0.0697 -0.0131 0.0922 0.0085 0.0522 -0.0062 0.1273 -0.0686 -0.1794 -0.0493 0.0119 -0.0348 144. (0.00009) RY*( 6) C 15 s( 3.45%)p 0.48( 1.64%)d27.49( 94.90%) 145. (0.00003) RY*( 7) C 15 s( 95.60%)p 0.00( 0.24%)d 0.04( 4.16%) 146. (0.00002) RY*( 8) C 15 s( 0.06%)p99.99( 6.39%)d99.99( 93.55%) 147. (0.00003) RY*( 9) C 15 s( 1.14%)p 5.49( 6.24%)d81.55( 92.62%) 148. (0.00002) RY*(10) C 15 s( 0.22%)p 0.77( 0.17%)d99.99( 99.62%) 149. (0.00104) RY*( 1) H 16 s(100.00%) -0.0020 1.0000 150. (0.00142) RY*( 1) H 17 s(100.00%) -0.0027 1.0000 151. (0.01291) RY*( 1) N 18 s( 3.17%)p30.30( 95.95%)d 0.28( 0.88%) -0.0000 0.0346 0.1713 0.0338 -0.0268 0.2948 -0.0521 0.9263 0.0053 -0.1057 -0.0603 0.0114 0.0056 0.0706 0.0007 152. (0.00581) RY*( 2) N 18 s( 0.42%)p98.88( 41.80%)d99.99( 57.78%) 0.0000 0.0331 -0.0307 0.0468 -0.0205 0.6062 0.0013 -0.2159 -0.0010 0.0584 0.3177 -0.0081 0.1157 0.6806 0.0166 153. (0.00538) RY*( 3) N 18 s( 0.00%)p 1.00( 9.74%)d 9.27( 90.26%) -0.0000 -0.0001 0.0006 -0.0001 -0.0022 0.0141 0.0056 -0.0387 0.0439 -0.3062 -0.0414 0.0762 0.9146 -0.1288 -0.2047 154. (0.00315) RY*( 4) N 18 s( 9.20%)p 4.54( 41.76%)d 5.33( 49.04%) -0.0000 0.0289 0.2813 0.1097 -0.0006 0.5889 -0.0315 -0.2561 0.0040 0.0646 -0.6130 0.0743 -0.0959 -0.3020 -0.0936 155. (0.00125) RY*( 5) N 18 s( 2.92%)p 3.39( 9.90%)d29.81( 87.18%) 0.0000 0.0136 0.1422 0.0940 0.0118 0.3113 0.0196 -0.0318 -0.0019 0.0235 0.6971 -0.1140 -0.0533 -0.6064 -0.0474 156. (0.00121) RY*( 6) N 18 s( 0.00%)p 1.00( 27.99%)d 2.57( 72.01%) 0.0000 0.0000 0.0034 0.0000 0.0012 0.0286 -0.0031 -0.0692 -0.0238 -0.5232 -0.0993 -0.8314 -0.1161 0.0551 -0.0500 157. (0.00021) RY*( 7) N 18 s( 76.34%)p 0.03( 2.60%)d 0.28( 21.06%) -0.0000 0.0042 0.7652 -0.4217 -0.0336 -0.1272 -0.0213 -0.0907 0.0009 0.0040 0.0618 -0.0395 0.1135 0.0875 0.4297 158. (0.00008) RY*( 8) N 18 s( 71.95%)p 0.11( 8.13%)d 0.28( 19.92%) 159. (0.00002) RY*( 9) N 18 s( 0.00%)p 1.00( 62.52%)d 0.60( 37.48%) 160. (0.00001) RY*(10) N 18 s( 36.11%)p 0.00( 0.02%)d 1.77( 63.87%) 161. (0.00251) RY*( 1) O 19 s( 1.14%)p82.76( 94.69%)d 3.64( 4.16%) 0.0000 -0.0027 0.0822 0.0684 -0.0032 0.8570 0.0012 -0.4494 -0.0004 0.1027 -0.0763 -0.0018 -0.0226 -0.1861 0.0255 162. (0.00200) RY*( 2) O 19 s( 0.00%)p 1.00( 92.35%)d 0.08( 7.65%) -0.0000 -0.0000 0.0010 0.0004 -0.0014 -0.0488 0.0036 0.1245 0.0268 0.9513 0.0012 -0.0943 -0.2523 0.0380 0.0496 163. (0.00071) RY*( 3) O 19 s( 70.57%)p 0.30( 21.31%)d 0.12( 8.12%) 0.0000 0.0076 0.7928 0.2777 0.0101 0.1410 0.0309 0.4354 -0.0035 -0.0507 0.2674 -0.0423 0.0097 -0.0846 0.0269 164. (0.00006) RY*( 4) O 19 s( 5.55%)p10.72( 59.44%)d 6.31( 35.02%) 165. (0.00003) RY*( 5) O 19 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 166. (0.00001) RY*( 6) O 19 s( 96.67%)p 0.02( 2.15%)d 0.01( 1.18%) 167. (0.00001) RY*( 7) O 19 s( 18.97%)p 0.98( 18.62%)d 3.29( 62.41%) 168. (0.00001) RY*( 8) O 19 s( 6.67%)p 0.60( 3.97%)d13.39( 89.35%) 169. (0.00000) RY*( 9) O 19 s( 0.22%)p33.27( 7.24%)d99.99( 92.54%) 170. (0.00000) RY*(10) O 19 s( 0.06%)p 8.35( 0.52%)d99.99( 99.42%) 171. (0.00163) RY*( 1) O 20 s( 72.10%)p 0.34( 24.55%)d 0.05( 3.35%) 0.0000 0.0053 0.8413 0.1149 0.0188 -0.2946 -0.0323 0.3910 0.0052 -0.0666 -0.1783 0.0243 -0.0169 -0.0202 -0.0202 172. (0.00096) RY*( 2) O 20 s( 0.38%)p99.99( 96.25%)d 8.81( 3.37%) -0.0000 -0.0021 -0.0162 0.0596 -0.0044 -0.8003 0.0034 -0.5665 -0.0007 0.0332 0.0470 -0.0160 -0.0187 -0.1754 0.0106 173. (0.00066) RY*( 3) O 20 s( 0.00%)p 1.00( 94.33%)d 0.06( 5.67%) 0.0000 0.0000 0.0000 -0.0000 0.0003 -0.0496 -0.0007 0.1265 -0.0050 0.9617 0.0224 0.0842 -0.2128 0.0245 0.0572 174. (0.00001) RY*( 4) O 20 s( 25.27%)p 2.94( 74.33%)d 0.02( 0.41%) 175. (0.00002) RY*( 5) O 20 s( 2.28%)p 0.60( 1.36%)d42.21( 96.36%) 176. (0.00000) RY*( 6) O 20 s( 99.50%)p 0.00( 0.46%)d 0.00( 0.04%) 177. (0.00001) RY*( 7) O 20 s( 0.04%)p 9.70( 0.37%)d99.99( 99.59%) 178. (0.00001) RY*( 8) O 20 s( 0.03%)p95.65( 3.05%)d99.99( 96.92%) 179. (0.00000) RY*( 9) O 20 s( 0.01%)p99.99( 5.15%)d99.99( 94.83%) 180. (0.00000) RY*(10) O 20 s( 0.22%)p 2.62( 0.59%)d99.99( 99.19%) 181. (0.00164) RY*( 1) H 21 s(100.00%) -0.0031 1.0000 182. (0.00083) RY*( 1) H 22 s(100.00%) -0.0010 1.0000 183. (0.00283) RY*( 1)Cl 23 s( 0.01%)p99.99( 55.60%)d99.99( 44.39%) -0.0000 -0.0000 0.0002 0.0109 -0.0012 -0.0000 -0.0009 0.1569 0.0000 0.0034 -0.5249 -0.0000 -0.0005 0.5058 -0.2103 0.0449 0.1175 -0.2137 -0.5815 184. (0.00261) RY*( 2)Cl 23 s( 0.44%)p99.99( 52.64%)d99.99( 46.93%) 0.0000 -0.0000 0.0017 0.0660 0.0018 0.0000 -0.0047 0.6228 -0.0000 0.0034 0.3327 -0.0000 0.0057 0.1666 -0.2091 -0.3427 -0.2428 0.4729 -0.1599 185. (0.00110) RY*( 3)Cl 23 s( 31.08%)p 1.84( 57.08%)d 0.38( 11.84%) -0.0000 -0.0000 0.0188 0.5544 0.0553 0.0000 -0.0352 -0.3444 -0.0000 0.0494 0.4031 -0.0000 0.0643 0.5309 0.1814 0.1904 -0.2091 -0.0103 -0.0738 186. (0.00010) RY*( 4)Cl 23 s( 20.29%)p 0.22( 4.43%)d 3.71( 75.28%) -0.0000 0.0000 -0.0094 0.4460 0.0624 -0.0000 0.0142 -0.1829 0.0000 -0.0121 -0.0985 0.0000 -0.0180 -0.0224 -0.3128 -0.2470 0.6806 0.3345 0.1368 187. (0.00008) RY*( 5)Cl 23 s( 3.63%)p 5.71( 20.74%)d20.83( 75.63%) 188. (0.00004) RY*( 6)Cl 23 s( 11.87%)p 1.60( 19.03%)d 5.82( 69.10%) 189. (0.00004) RY*( 7)Cl 23 s( 8.68%)p 0.63( 5.49%)d 9.89( 85.83%) 190. (0.00000) RY*( 8)Cl 23 s( 98.84%)p 0.01( 0.50%)d 0.01( 0.66%) 191. (0.00001) RY*( 9)Cl 23 s( 13.54%)p 3.13( 42.33%)d 3.26( 44.13%) 192. (0.00000) RY*(10)Cl 23 s( 11.42%)p 3.75( 42.85%)d 4.00( 45.72%) 193. (0.02623) BD*( 1) C 1 - C 2 ( 47.72%) 0.6908* C 1 s( 27.56%)p 2.63( 72.40%)d 0.00( 0.04%) -0.0000 -0.5249 0.0047 -0.0012 -0.2674 -0.0119 -0.7976 0.0036 0.1270 0.0084 -0.0098 0.0028 0.0058 0.0136 0.0090 ( 52.28%) -0.7230* C 2 s( 26.74%)p 2.74( 73.22%)d 0.00( 0.04%) -0.0004 -0.5170 0.0081 -0.0028 0.2483 -0.0118 0.8142 0.0117 -0.0858 0.0056 -0.0102 0.0010 0.0032 0.0143 0.0106 194. (0.02848) BD*( 1) C 1 - C 6 ( 47.43%) 0.6887* C 1 s( 27.40%)p 2.65( 72.56%)d 0.00( 0.04%) -0.0001 -0.5235 0.0043 -0.0014 -0.2836 -0.0130 0.3226 0.0040 -0.7355 -0.0033 0.0051 -0.0086 0.0121 0.0013 -0.0120 ( 52.57%) -0.7250* C 6 s( 26.79%)p 2.73( 73.17%)d 0.00( 0.04%) -0.0005 -0.5175 0.0071 -0.0030 0.2626 -0.0066 -0.2877 0.0047 0.7615 0.0083 0.0037 -0.0103 0.0105 0.0000 -0.0144 195. (0.04515) BD*( 1) C 1 - C 10 ( 49.76%) 0.7054* C 1 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.06%) -0.0002 -0.5190 0.0052 -0.0001 0.8486 0.0030 0.0684 0.0029 0.0719 0.0089 -0.0037 -0.0047 -0.0014 -0.0203 0.0113 ( 50.24%) -0.7088* C 10 s( 31.18%)p 2.21( 68.78%)d 0.00( 0.04%) -0.0000 -0.5584 -0.0052 0.0011 -0.8277 0.0223 -0.0377 0.0001 -0.0264 0.0080 -0.0014 -0.0007 0.0002 -0.0156 0.0113 196. (0.04750) BD*( 1) C 1 -Cl 23 ( 54.47%) 0.7381* C 1 s( 18.12%)p 4.51( 81.69%)d 0.01( 0.19%) -0.0000 0.4253 0.0182 -0.0032 0.3560 0.0041 -0.5038 0.0084 -0.6604 0.0014 -0.0159 -0.0208 0.0320 -0.0060 0.0135 ( 45.53%) -0.6747*Cl 23 s( 18.49%)p 4.38( 81.07%)d 0.02( 0.45%) 0.0000 0.0003 0.4273 -0.0479 0.0004 -0.0001 -0.3625 0.0204 0.0001 0.4978 -0.0291 0.0001 0.6548 -0.0376 -0.0254 -0.0340 0.0469 -0.0081 0.0202 197. (0.00624) BD*( 1) C 2 - H 3 ( 37.67%) 0.6137* C 2 s( 24.25%)p 3.12( 75.69%)d 0.00( 0.06%) 0.0000 -0.4924 -0.0030 0.0007 0.2666 -0.0224 -0.3130 -0.0147 0.7663 -0.0013 0.0054 -0.0132 0.0122 -0.0003 -0.0168 ( 62.33%) -0.7895* H 3 s(100.00%) -1.0000 -0.0011 198. (0.00876) BD*( 1) C 2 - H 4 ( 38.08%) 0.6171* C 2 s( 24.32%)p 3.11( 75.61%)d 0.00( 0.07%) 0.0002 -0.4931 -0.0044 0.0007 0.3431 -0.0195 -0.4844 -0.0195 -0.6348 0.0016 0.0099 0.0142 -0.0169 0.0018 -0.0084 ( 61.92%) -0.7869* H 4 s(100.00%) -1.0000 -0.0011 199. (0.00628) BD*( 1) C 2 - H 5 ( 37.29%) 0.6107* C 2 s( 24.61%)p 3.06( 75.33%)d 0.00( 0.06%) 0.0000 -0.4961 0.0032 0.0007 -0.8650 0.0076 -0.0549 -0.0203 -0.0402 0.0061 -0.0011 -0.0026 -0.0005 -0.0211 0.0119 ( 62.71%) -0.7919* H 5 s(100.00%) -1.0000 -0.0010 200. (0.00600) BD*( 1) C 6 - H 7 ( 37.96%) 0.6161* C 6 s( 24.35%)p 3.10( 75.59%)d 0.00( 0.06%) -0.0000 0.4934 0.0002 -0.0007 -0.2481 0.0126 -0.8259 0.0014 0.1085 0.0173 0.0131 -0.0014 -0.0031 -0.0173 -0.0121 ( 62.04%) -0.7877* H 7 s(100.00%) 1.0000 0.0006 201. (0.00666) BD*( 1) C 6 - H 8 ( 37.63%) 0.6134* C 6 s( 24.33%)p 3.11( 75.61%)d 0.00( 0.06%) 0.0001 -0.4932 -0.0008 0.0008 -0.8668 0.0041 -0.0411 0.0099 -0.0514 -0.0167 -0.0030 -0.0008 -0.0003 -0.0212 0.0124 ( 62.37%) -0.7897* H 8 s(100.00%) -1.0000 -0.0012 202. (0.00814) BD*( 1) C 6 - H 9 ( 37.89%) 0.6156* C 6 s( 24.47%)p 3.08( 75.46%)d 0.00( 0.06%) 0.0002 -0.4947 -0.0022 0.0007 0.3422 -0.0093 -0.4822 0.0115 -0.6360 -0.0155 0.0107 0.0129 -0.0178 0.0035 -0.0059 ( 62.11%) -0.7881* H 9 s(100.00%) -1.0000 -0.0008 203. (0.02121) BD*( 1) C 10 - C 11 ( 49.01%) 0.7001* C 10 s( 34.51%)p 1.90( 65.45%)d 0.00( 0.04%) 0.0003 -0.5875 0.0048 -0.0008 0.4236 -0.0002 -0.6798 -0.0102 0.1131 0.0008 0.0149 -0.0028 0.0037 0.0064 0.0103 ( 50.99%) -0.7140* C 11 s( 34.22%)p 1.92( 65.74%)d 0.00( 0.04%) 0.0000 -0.5849 0.0050 -0.0019 -0.4468 -0.0168 0.6678 -0.0009 -0.1077 -0.0005 0.0143 -0.0027 0.0045 0.0077 0.0111 204. (0.32997) BD*( 2) C 10 - C 11 ( 51.81%) 0.7198* C 10 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0061 0.0047 -0.0001 -0.0419 -0.0014 0.1334 0.0003 0.9900 0.0006 -0.0025 -0.0163 0.0102 -0.0006 -0.0034 ( 48.19%) -0.6942* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0003 0.0011 0.0001 -0.0466 -0.0001 0.1288 0.0001 0.9904 -0.0028 0.0009 -0.0005 -0.0185 0.0027 0.0047 205. (0.02065) BD*( 1) C 10 - C 15 ( 48.93%) 0.6995* C 10 s( 34.25%)p 1.92( 65.71%)d 0.00( 0.04%) 0.0002 -0.5853 0.0045 -0.0005 0.3645 -0.0017 0.7197 0.0107 -0.0780 0.0001 -0.0137 0.0017 0.0032 0.0091 0.0107 ( 51.07%) -0.7146* C 15 s( 34.55%)p 1.89( 65.40%)d 0.00( 0.04%) 0.0000 -0.5878 0.0049 -0.0019 -0.3844 -0.0184 -0.7077 0.0018 0.0719 0.0002 -0.0130 0.0009 0.0032 0.0108 0.0117 206. (0.01216) BD*( 1) C 11 - C 12 ( 49.97%) 0.7069* C 11 s( 34.52%)p 1.90( 65.44%)d 0.00( 0.04%) -0.0000 -0.5875 0.0100 -0.0004 0.8069 0.0134 0.0311 -0.0321 0.0341 0.0049 -0.0044 -0.0011 0.0003 -0.0165 0.0114 ( 50.03%) -0.7073* C 12 s( 35.29%)p 1.83( 64.67%)d 0.00( 0.04%) 0.0002 -0.5940 0.0102 -0.0001 -0.8012 -0.0112 -0.0445 -0.0329 -0.0391 0.0039 0.0018 -0.0023 0.0005 -0.0162 0.0111 207. (0.01187) BD*( 1) C 11 - H 22 ( 37.25%) 0.6103* C 11 s( 31.20%)p 2.20( 68.74%)d 0.00( 0.05%) 0.0004 -0.5585 -0.0112 0.0017 -0.3818 0.0203 -0.7316 0.0038 0.0773 0.0010 -0.0161 0.0014 0.0032 0.0111 0.0122 ( 62.75%) -0.7922* H 22 s(100.00%) -1.0000 -0.0010 208. (0.01850) BD*( 1) C 12 - C 13 ( 51.17%) 0.7153* C 12 s( 33.75%)p 1.96( 66.21%)d 0.00( 0.05%) 0.0000 0.5808 -0.0081 0.0012 -0.3947 -0.0269 -0.7073 0.0042 0.0723 -0.0020 0.0148 -0.0014 -0.0034 -0.0106 -0.0120 ( 48.83%) -0.6988* C 13 s( 37.81%)p 1.64( 62.15%)d 0.00( 0.04%) -0.0002 0.6149 0.0006 0.0013 0.3175 -0.0177 0.7172 0.0073 -0.0770 -0.0020 0.0120 -0.0012 -0.0030 -0.0106 -0.0097 209. (0.37532) BD*( 2) C 12 - C 13 ( 55.60%) 0.7457* C 12 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0017 0.0005 0.0001 -0.0543 -0.0000 0.1301 -0.0000 0.9898 0.0002 0.0012 0.0002 -0.0214 0.0028 0.0051 ( 44.40%) -0.6663* C 13 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0001 0.0005 0.0000 -0.0521 0.0004 0.1295 -0.0012 0.9901 -0.0091 0.0004 0.0066 0.0095 -0.0016 -0.0015 210. (0.01174) BD*( 1) C 12 - H 21 ( 35.99%) 0.5999* C 12 s( 30.93%)p 2.23( 69.02%)d 0.00( 0.05%) 0.0002 -0.5560 -0.0135 0.0010 0.4446 -0.0078 -0.6923 0.0115 0.1144 -0.0018 0.0172 -0.0029 0.0044 0.0069 0.0114 ( 64.01%) -0.8000* H 21 s(100.00%) -1.0000 -0.0031 211. (0.01913) BD*( 1) C 13 - C 14 ( 48.93%) 0.6995* C 13 s( 37.98%)p 1.63( 61.98%)d 0.00( 0.04%) 0.0003 -0.6163 -0.0010 -0.0012 -0.3754 0.0147 0.6832 0.0087 -0.1092 -0.0002 0.0134 -0.0022 0.0042 0.0086 0.0098 ( 51.07%) -0.7147* C 14 s( 33.76%)p 1.96( 66.19%)d 0.00( 0.05%) -0.0000 -0.5810 0.0078 -0.0012 0.4578 0.0260 -0.6628 0.0064 0.1107 0.0005 0.0164 -0.0029 0.0045 0.0071 0.0119 212. (0.08570) BD*( 1) C 13 - N 18 ( 62.78%) 0.7923* C 13 s( 24.11%)p 3.14( 75.75%)d 0.01( 0.14%) -0.0001 0.4909 -0.0112 -0.0040 -0.8684 -0.0098 -0.0408 0.0048 -0.0403 -0.0012 0.0027 0.0029 0.0003 0.0326 -0.0179 ( 37.22%) -0.6101* N 18 s( 39.20%)p 1.55( 60.75%)d 0.00( 0.05%) 0.0001 0.6254 0.0284 -0.0020 0.7763 -0.0289 0.0544 0.0041 0.0333 -0.0021 -0.0003 0.0019 0.0012 0.0217 -0.0074 213. (0.01145) BD*( 1) C 14 - C 15 ( 49.80%) 0.7057* C 14 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0002 -0.5957 0.0094 -0.0003 -0.8004 -0.0137 -0.0373 0.0316 -0.0377 -0.0045 -0.0051 -0.0013 0.0003 -0.0152 0.0111 ( 50.20%) -0.7085* C 15 s( 34.46%)p 1.90( 65.50%)d 0.00( 0.04%) -0.0000 -0.5870 0.0107 -0.0003 0.8061 0.0108 0.0529 0.0338 0.0337 -0.0041 0.0011 -0.0019 0.0004 -0.0170 0.0112 214. (0.28316) BD*( 2) C 14 - C 15 ( 51.35%) 0.7166* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0007 0.0009 0.0001 -0.0522 0.0001 0.1299 -0.0009 0.9899 -0.0065 0.0017 0.0173 0.0116 -0.0025 -0.0009 ( 48.65%) -0.6975* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0021 0.0025 0.0005 -0.0515 -0.0013 0.1303 -0.0008 0.9899 -0.0057 -0.0026 -0.0168 0.0095 -0.0002 -0.0033 215. (0.01151) BD*( 1) C 14 - H 17 ( 36.35%) 0.6029* C 14 s( 30.71%)p 2.25( 69.24%)d 0.00( 0.05%) -0.0002 0.5540 0.0130 -0.0012 -0.3813 0.0090 -0.7355 0.0101 0.0768 -0.0011 0.0161 -0.0016 -0.0033 -0.0100 -0.0119 ( 63.65%) -0.7978* H 17 s(100.00%) 1.0000 0.0027 216. (0.01114) BD*( 1) C 15 - H 16 ( 37.13%) 0.6093* C 15 s( 30.93%)p 2.23( 69.02%)d 0.00( 0.05%) -0.0004 0.5560 0.0118 -0.0016 0.4454 -0.0152 -0.6916 0.0039 0.1153 -0.0038 -0.0174 0.0033 -0.0050 -0.0077 -0.0118 ( 62.87%) -0.7929* H 16 s(100.00%) 1.0000 0.0020 217. (0.03275) BD*( 1) N 18 - O 19 ( 52.09%) 0.7217* N 18 s( 32.02%)p 2.12( 67.84%)d 0.00( 0.14%) -0.0001 -0.5641 0.0446 -0.0011 0.4074 0.0513 0.7089 0.0449 -0.0722 -0.0032 -0.0262 0.0031 0.0049 0.0203 0.0154 ( 47.91%) -0.6922* O 19 s( 23.91%)p 3.18( 75.94%)d 0.01( 0.15%) -0.0000 -0.4873 0.0407 -0.0022 -0.3938 0.0055 -0.7730 0.0184 0.0800 -0.0021 -0.0280 0.0031 0.0049 0.0190 0.0169 218. (0.56953) BD*( 2) N 18 - O 19 ( 57.77%) 0.7601* N 18 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) -0.0000 -0.0004 0.0001 -0.0000 -0.0512 0.0007 0.1298 -0.0014 0.9888 -0.0114 0.0006 -0.0150 -0.0478 0.0071 0.0097 ( 42.23%) -0.6499* O 19 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) -0.0000 -0.0004 0.0000 -0.0000 -0.0517 0.0007 0.1290 -0.0019 0.9890 -0.0141 0.0012 0.0257 0.0410 -0.0067 -0.0071 219. (0.09897) BD*( 1) N 18 - O 20 ( 44.71%) 0.6687* N 18 s( 28.67%)p 2.49( 71.26%)d 0.00( 0.08%) -0.0001 0.5354 0.0043 0.0028 -0.4754 -0.0191 0.6877 0.0097 -0.1147 -0.0023 -0.0232 0.0034 -0.0048 -0.0097 -0.0098 ( 55.29%) -0.7436* O 20 s( 10.04%)p 8.94( 89.79%)d 0.02( 0.17%) 0.0000 0.3139 -0.0434 0.0028 0.5243 0.0057 -0.7785 -0.0153 0.1295 0.0023 -0.0328 0.0053 -0.0077 -0.0130 -0.0182 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 96.3 73.0 99.1 70.6 3.7 84.7 254.0 1.4 2. BD ( 1) C 1 - C 6 27.6 312.2 30.8 312.2 3.2 153.6 132.1 1.3 3. BD ( 1) C 1 - C 10 92.6 182.9 95.4 184.8 3.4 88.7 2.7 1.3 5. BD ( 1) C 2 - H 3 152.4 132.2 151.9 126.7 2.6 -- -- -- 6. BD ( 1) C 2 - H 4 43.0 125.5 43.4 122.7 1.9 -- -- -- 7. BD ( 1) C 2 - H 5 87.4 2.9 87.7 5.0 2.1 -- -- -- 8. BD ( 1) C 6 - H 7 83.7 253.0 81.6 254.1 2.3 -- -- -- 9. BD ( 1) C 6 - H 8 87.4 2.9 85.5 2.1 2.1 -- -- -- 10. BD ( 1) C 6 - H 9 43.0 125.5 41.5 125.3 1.5 -- -- -- 11. BD ( 1) C 10 - C 11 97.9 122.9 98.0 121.5 1.3 82.4 304.8 1.9 12. BD ( 2) C 10 - C 11 97.9 122.9 8.1 107.9 90.1 7.9 109.9 89.8 13. BD ( 1) C 10 - C 15 84.7 242.5 84.5 243.6 1.1 95.1 60.3 2.2 14. BD ( 1) C 11 - C 12 92.6 182.9 92.7 179.9 3.0 87.5 5.4 2.5 15. BD ( 1) C 11 - H 22 95.3 62.5 95.5 63.6 1.1 -- -- -- 16. BD ( 1) C 12 - C 13 84.7 242.5 85.1 239.1 3.4 95.8 67.5 5.0 17. BD ( 2) C 12 - C 13 84.7 242.5 171.9 292.6 90.0 8.0 112.0 90.0 19. BD ( 1) C 13 - C 14 82.1 302.9 82.0 297.5 5.3 97.8 126.4 3.5 20. BD ( 1) C 13 - N 18 92.6 182.9 -- -- -- 87.6 4.5 1.6 21. BD ( 1) C 14 - C 15 87.4 2.9 87.0 0.4 2.6 92.1 186.1 3.2 22. BD ( 2) C 14 - C 15 87.4 2.9 8.1 112.0 90.0 8.1 112.2 89.9 25. BD ( 1) N 18 - O 19 84.7 242.5 85.1 238.7 3.8 -- -- -- 26. BD ( 2) N 18 - O 19 84.7 242.5 172.0 291.5 90.0 172.0 291.8 90.0 27. BD ( 1) N 18 - O 20 97.9 122.9 97.8 125.3 2.4 -- -- -- 46. LP ( 2) O 19 -- -- 83.9 331.9 -- -- -- -- 48. LP ( 2) O 20 -- -- 91.7 34.0 -- -- -- -- 49. LP ( 3) O 20 -- -- 172.0 291.9 -- -- -- -- 51. LP ( 2)Cl 23 -- -- 49.5 285.3 -- -- -- -- 52. LP ( 3)Cl 23 -- -- 80.6 23.7 -- -- -- -- 204. BD*( 2) C 10 - C 11 97.9 122.9 8.1 107.9 90.1 7.9 109.9 89.8 209. BD*( 2) C 12 - C 13 84.7 242.5 171.9 292.6 90.0 8.0 112.0 90.0 214. BD*( 2) C 14 - C 15 87.4 2.9 8.1 112.0 90.0 8.1 112.2 89.9 218. BD*( 2) N 18 - O 19 84.7 242.5 172.0 291.5 90.0 172.0 291.8 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 / 76. RY*( 1) C 6 0.67 1.38 0.027 1. BD ( 1) C 1 - C 2 / 90. RY*( 2) C 10 1.01 1.73 0.037 1. BD ( 1) C 1 - C 2 /194. BD*( 1) C 1 - C 6 1.01 0.96 0.028 1. BD ( 1) C 1 - C 2 /195. BD*( 1) C 1 - C 10 1.23 0.98 0.031 1. BD ( 1) C 1 - C 2 /197. BD*( 1) C 2 - H 3 0.51 1.07 0.021 1. BD ( 1) C 1 - C 2 /199. BD*( 1) C 2 - H 5 0.64 1.08 0.023 1. BD ( 1) C 1 - C 2 /200. BD*( 1) C 6 - H 7 1.52 1.07 0.036 1. BD ( 1) C 1 - C 2 /205. BD*( 1) C 10 - C 15 2.87 1.14 0.051 2. BD ( 1) C 1 - C 6 / 63. RY*( 1) C 2 1.06 1.42 0.035 2. BD ( 1) C 1 - C 6 / 91. RY*( 3) C 10 1.17 1.38 0.036 2. BD ( 1) C 1 - C 6 /183. RY*( 1)Cl 23 0.76 1.31 0.028 2. BD ( 1) C 1 - C 6 /193. BD*( 1) C 1 - C 2 1.04 0.96 0.028 2. BD ( 1) C 1 - C 6 /195. BD*( 1) C 1 - C 10 1.28 0.98 0.032 2. BD ( 1) C 1 - C 6 /197. BD*( 1) C 2 - H 3 1.64 1.07 0.037 2. BD ( 1) C 1 - C 6 /200. BD*( 1) C 6 - H 7 0.54 1.07 0.022 2. BD ( 1) C 1 - C 6 /201. BD*( 1) C 6 - H 8 0.54 1.07 0.022 2. BD ( 1) C 1 - C 6 /203. BD*( 1) C 10 - C 11 1.39 1.14 0.036 2. BD ( 1) C 1 - C 6 /204. BD*( 2) C 10 - C 11 1.80 0.63 0.033 3. BD ( 1) C 1 - C 10 / 64. RY*( 2) C 2 0.77 1.56 0.031 3. BD ( 1) C 1 - C 10 / 77. RY*( 2) C 6 0.74 1.49 0.030 3. BD ( 1) C 1 - C 10 / 99. RY*( 1) C 11 1.16 1.87 0.042 3. BD ( 1) C 1 - C 10 /139. RY*( 1) C 15 1.37 1.87 0.045 3. BD ( 1) C 1 - C 10 /184. RY*( 2)Cl 23 0.62 1.32 0.026 3. BD ( 1) C 1 - C 10 /193. BD*( 1) C 1 - C 2 0.78 0.98 0.025 3. BD ( 1) C 1 - C 10 /194. BD*( 1) C 1 - C 6 0.92 0.98 0.027 3. BD ( 1) C 1 - C 10 /199. BD*( 1) C 2 - H 5 1.27 1.10 0.034 3. BD ( 1) C 1 - C 10 /201. BD*( 1) C 6 - H 8 1.46 1.09 0.036 3. BD ( 1) C 1 - C 10 /203. BD*( 1) C 10 - C 11 1.72 1.16 0.040 3. BD ( 1) C 1 - C 10 /205. BD*( 1) C 10 - C 15 1.73 1.16 0.040 3. BD ( 1) C 1 - C 10 /206. BD*( 1) C 11 - C 12 1.75 1.17 0.040 3. BD ( 1) C 1 - C 10 /213. BD*( 1) C 14 - C 15 1.84 1.16 0.041 4. BD ( 1) C 1 -Cl 23 / 76. RY*( 1) C 6 0.88 1.47 0.032 4. BD ( 1) C 1 -Cl 23 / 91. RY*( 3) C 10 0.65 1.47 0.028 4. BD ( 1) C 1 -Cl 23 /198. BD*( 1) C 2 - H 4 1.67 1.15 0.039 4. BD ( 1) C 1 -Cl 23 /202. BD*( 1) C 6 - H 9 1.65 1.16 0.039 4. BD ( 1) C 1 -Cl 23 /203. BD*( 1) C 10 - C 11 0.98 1.23 0.031 4. BD ( 1) C 1 -Cl 23 /204. BD*( 2) C 10 - C 11 1.61 0.72 0.033 5. BD ( 1) C 2 - H 3 /194. BD*( 1) C 1 - C 6 2.88 0.85 0.044 6. BD ( 1) C 2 - H 4 /196. BD*( 1) C 1 -Cl 23 4.76 0.66 0.050 7. BD ( 1) C 2 - H 5 / 53. RY*( 1) C 1 0.59 1.39 0.026 7. BD ( 1) C 2 - H 5 /195. BD*( 1) C 1 - C 10 3.00 0.87 0.046 8. BD ( 1) C 6 - H 7 / 54. RY*( 2) C 1 0.62 1.33 0.026 8. BD ( 1) C 6 - H 7 /193. BD*( 1) C 1 - C 2 2.89 0.85 0.045 9. BD ( 1) C 6 - H 8 / 55. RY*( 3) C 1 0.55 1.39 0.025 9. BD ( 1) C 6 - H 8 /195. BD*( 1) C 1 - C 10 2.97 0.87 0.046 10. BD ( 1) C 6 - H 9 / 53. RY*( 1) C 1 0.58 1.39 0.025 10. BD ( 1) C 6 - H 9 /196. BD*( 1) C 1 -Cl 23 4.76 0.65 0.050 11. BD ( 1) C 10 - C 11 / 53. RY*( 1) C 1 0.77 1.58 0.031 11. BD ( 1) C 10 - C 11 /110. RY*( 2) C 12 1.94 1.45 0.048 11. BD ( 1) C 10 - C 11 /194. BD*( 1) C 1 - C 6 0.52 1.04 0.021 11. BD ( 1) C 10 - C 11 /195. BD*( 1) C 1 - C 10 1.88 1.06 0.040 11. BD ( 1) C 10 - C 11 /196. BD*( 1) C 1 -Cl 23 0.85 0.84 0.024 11. BD ( 1) C 10 - C 11 /205. BD*( 1) C 10 - C 15 2.97 1.22 0.054 11. BD ( 1) C 10 - C 11 /206. BD*( 1) C 11 - C 12 2.08 1.23 0.045 11. BD ( 1) C 10 - C 11 /207. BD*( 1) C 11 - H 22 1.15 1.15 0.033 11. BD ( 1) C 10 - C 11 /210. BD*( 1) C 12 - H 21 1.68 1.17 0.040 11. BD ( 1) C 10 - C 11 /216. BD*( 1) C 15 - H 16 1.80 1.15 0.041 12. BD ( 2) C 10 - C 11 /112. RY*( 4) C 12 1.47 1.28 0.043 12. BD ( 2) C 10 - C 11 /141. RY*( 3) C 15 0.94 1.71 0.040 12. BD ( 2) C 10 - C 11 /194. BD*( 1) C 1 - C 6 2.07 0.60 0.035 12. BD ( 2) C 10 - C 11 /196. BD*( 1) C 1 -Cl 23 3.97 0.40 0.039 12. BD ( 2) C 10 - C 11 /209. BD*( 2) C 12 - C 13 23.67 0.26 0.070 12. BD ( 2) C 10 - C 11 /214. BD*( 2) C 14 - C 15 16.54 0.27 0.061 13. BD ( 1) C 10 - C 15 / 53. RY*( 1) C 1 1.06 1.58 0.037 13. BD ( 1) C 10 - C 15 /100. RY*( 2) C 11 0.70 1.58 0.030 13. BD ( 1) C 10 - C 15 /130. RY*( 2) C 14 2.00 1.45 0.048 13. BD ( 1) C 10 - C 15 /193. BD*( 1) C 1 - C 2 0.91 1.04 0.028 13. BD ( 1) C 10 - C 15 /195. BD*( 1) C 1 - C 10 1.72 1.06 0.038 13. BD ( 1) C 10 - C 15 /203. BD*( 1) C 10 - C 11 2.98 1.22 0.054 13. BD ( 1) C 10 - C 15 /207. BD*( 1) C 11 - H 22 1.89 1.15 0.042 13. BD ( 1) C 10 - C 15 /213. BD*( 1) C 14 - C 15 1.93 1.22 0.043 13. BD ( 1) C 10 - C 15 /215. BD*( 1) C 14 - H 17 1.77 1.16 0.041 13. BD ( 1) C 10 - C 15 /216. BD*( 1) C 15 - H 16 0.99 1.15 0.030 14. BD ( 1) C 11 - C 12 / 90. RY*( 2) C 10 2.10 1.80 0.055 14. BD ( 1) C 11 - C 12 /119. RY*( 1) C 13 0.59 1.76 0.029 14. BD ( 1) C 11 - C 12 /120. RY*( 2) C 13 1.61 1.85 0.049 14. BD ( 1) C 11 - C 12 /195. BD*( 1) C 1 - C 10 3.35 1.06 0.053 14. BD ( 1) C 11 - C 12 /203. BD*( 1) C 10 - C 11 2.50 1.22 0.049 14. BD ( 1) C 11 - C 12 /207. BD*( 1) C 11 - H 22 1.02 1.15 0.031 14. BD ( 1) C 11 - C 12 /208. BD*( 1) C 12 - C 13 2.03 1.21 0.044 14. BD ( 1) C 11 - C 12 /210. BD*( 1) C 12 - H 21 0.98 1.16 0.030 14. BD ( 1) C 11 - C 12 /212. BD*( 1) C 13 - N 18 4.38 0.94 0.058 15. BD ( 1) C 11 - H 22 / 89. RY*( 1) C 10 1.42 1.75 0.045 15. BD ( 1) C 11 - H 22 /109. RY*( 1) C 12 1.10 1.74 0.039 15. BD ( 1) C 11 - H 22 /199. BD*( 1) C 2 - H 5 0.57 1.00 0.021 15. BD ( 1) C 11 - H 22 /203. BD*( 1) C 10 - C 11 1.12 1.06 0.031 15. BD ( 1) C 11 - H 22 /205. BD*( 1) C 10 - C 15 3.75 1.06 0.056 15. BD ( 1) C 11 - H 22 /206. BD*( 1) C 11 - C 12 0.73 1.07 0.025 15. BD ( 1) C 11 - H 22 /208. BD*( 1) C 12 - C 13 3.28 1.05 0.052 16. BD ( 1) C 12 - C 13 / 99. RY*( 1) C 11 0.92 1.94 0.038 16. BD ( 1) C 12 - C 13 /100. RY*( 2) C 11 1.06 1.60 0.037 16. BD ( 1) C 12 - C 13 /129. RY*( 1) C 14 0.68 1.91 0.032 16. BD ( 1) C 12 - C 13 /151. RY*( 1) N 18 0.67 1.77 0.031 16. BD ( 1) C 12 - C 13 /154. RY*( 4) N 18 0.64 2.47 0.036 16. BD ( 1) C 12 - C 13 /206. BD*( 1) C 11 - C 12 1.59 1.24 0.040 16. BD ( 1) C 12 - C 13 /207. BD*( 1) C 11 - H 22 1.88 1.16 0.042 16. BD ( 1) C 12 - C 13 /210. BD*( 1) C 12 - H 21 1.06 1.18 0.032 16. BD ( 1) C 12 - C 13 /211. BD*( 1) C 13 - C 14 2.96 1.22 0.054 16. BD ( 1) C 12 - C 13 /215. BD*( 1) C 14 - H 17 1.78 1.17 0.041 16. BD ( 1) C 12 - C 13 /217. BD*( 1) N 18 - O 19 1.69 1.09 0.038 17. BD ( 2) C 12 - C 13 /102. RY*( 4) C 11 1.09 1.31 0.037 17. BD ( 2) C 12 - C 13 /131. RY*( 3) C 14 1.04 1.77 0.042 17. BD ( 2) C 12 - C 13 /156. RY*( 6) N 18 0.76 1.80 0.036 17. BD ( 2) C 12 - C 13 /204. BD*( 2) C 10 - C 11 15.32 0.28 0.059 17. BD ( 2) C 12 - C 13 /214. BD*( 2) C 14 - C 15 20.13 0.28 0.068 17. BD ( 2) C 12 - C 13 /218. BD*( 2) N 18 - O 19 25.83 0.14 0.057 18. BD ( 1) C 12 - H 21 / 99. RY*( 1) C 11 0.94 1.76 0.037 18. BD ( 1) C 12 - H 21 /120. RY*( 2) C 13 1.25 1.69 0.041 18. BD ( 1) C 12 - H 21 /203. BD*( 1) C 10 - C 11 3.57 1.06 0.055 18. BD ( 1) C 12 - H 21 /206. BD*( 1) C 11 - C 12 0.72 1.06 0.025 18. BD ( 1) C 12 - H 21 /208. BD*( 1) C 12 - C 13 0.68 1.05 0.024 18. BD ( 1) C 12 - H 21 /211. BD*( 1) C 13 - C 14 3.85 1.04 0.057 18. BD ( 1) C 12 - H 21 /212. BD*( 1) C 13 - N 18 0.56 0.77 0.019 19. BD ( 1) C 13 - C 14 /109. RY*( 1) C 12 0.64 1.92 0.031 19. BD ( 1) C 13 - C 14 /139. RY*( 1) C 15 0.56 1.95 0.030 19. BD ( 1) C 13 - C 14 /140. RY*( 2) C 15 1.54 1.48 0.043 19. BD ( 1) C 13 - C 14 /151. RY*( 1) N 18 1.40 1.77 0.045 19. BD ( 1) C 13 - C 14 /208. BD*( 1) C 12 - C 13 3.00 1.23 0.054 19. BD ( 1) C 13 - C 14 /210. BD*( 1) C 12 - H 21 1.71 1.18 0.040 19. BD ( 1) C 13 - C 14 /213. BD*( 1) C 14 - C 15 1.67 1.24 0.041 19. BD ( 1) C 13 - C 14 /215. BD*( 1) C 14 - H 17 1.04 1.17 0.031 19. BD ( 1) C 13 - C 14 /216. BD*( 1) C 15 - H 16 1.82 1.17 0.041 19. BD ( 1) C 13 - C 14 /219. BD*( 1) N 18 - O 20 1.86 0.84 0.036 20. BD ( 1) C 13 - N 18 /109. RY*( 1) C 12 0.67 1.99 0.033 20. BD ( 1) C 13 - N 18 /129. RY*( 1) C 14 0.62 1.99 0.031 20. BD ( 1) C 13 - N 18 /161. RY*( 1) O 19 1.39 1.88 0.046 20. BD ( 1) C 13 - N 18 /172. RY*( 2) O 20 0.64 1.87 0.031 20. BD ( 1) C 13 - N 18 /206. BD*( 1) C 11 - C 12 1.25 1.32 0.036 20. BD ( 1) C 13 - N 18 /213. BD*( 1) C 14 - C 15 1.24 1.31 0.036 20. BD ( 1) C 13 - N 18 /219. BD*( 1) N 18 - O 20 1.30 0.91 0.031 21. BD ( 1) C 14 - C 15 / 89. RY*( 1) C 10 1.85 1.90 0.053 21. BD ( 1) C 14 - C 15 /119. RY*( 1) C 13 2.25 1.76 0.056 21. BD ( 1) C 14 - C 15 /195. BD*( 1) C 1 - C 10 3.17 1.06 0.052 21. BD ( 1) C 14 - C 15 /205. BD*( 1) C 10 - C 15 2.36 1.22 0.048 21. BD ( 1) C 14 - C 15 /211. BD*( 1) C 13 - C 14 2.14 1.21 0.045 21. BD ( 1) C 14 - C 15 /212. BD*( 1) C 13 - N 18 4.51 0.94 0.059 21. BD ( 1) C 14 - C 15 /215. BD*( 1) C 14 - H 17 1.00 1.16 0.030 21. BD ( 1) C 14 - C 15 /216. BD*( 1) C 15 - H 16 0.94 1.15 0.029 22. BD ( 2) C 14 - C 15 /204. BD*( 2) C 10 - C 11 21.59 0.27 0.069 22. BD ( 2) C 14 - C 15 /209. BD*( 2) C 12 - C 13 18.03 0.26 0.062 23. BD ( 1) C 14 - H 17 /120. RY*( 2) C 13 1.36 1.69 0.043 23. BD ( 1) C 14 - H 17 /139. RY*( 1) C 15 0.93 1.77 0.036 23. BD ( 1) C 14 - H 17 /205. BD*( 1) C 10 - C 15 3.41 1.06 0.054 23. BD ( 1) C 14 - H 17 /208. BD*( 1) C 12 - C 13 3.83 1.05 0.057 23. BD ( 1) C 14 - H 17 /211. BD*( 1) C 13 - C 14 0.64 1.05 0.023 23. BD ( 1) C 14 - H 17 /212. BD*( 1) C 13 - N 18 0.52 0.78 0.018 23. BD ( 1) C 14 - H 17 /213. BD*( 1) C 14 - C 15 0.72 1.06 0.025 24. BD ( 1) C 15 - H 16 / 89. RY*( 1) C 10 1.13 1.74 0.040 24. BD ( 1) C 15 - H 16 /129. RY*( 1) C 14 0.98 1.74 0.037 24. BD ( 1) C 15 - H 16 /203. BD*( 1) C 10 - C 11 3.95 1.06 0.058 24. BD ( 1) C 15 - H 16 /205. BD*( 1) C 10 - C 15 0.97 1.06 0.029 24. BD ( 1) C 15 - H 16 /211. BD*( 1) C 13 - C 14 3.35 1.05 0.053 24. BD ( 1) C 15 - H 16 /213. BD*( 1) C 14 - C 15 0.70 1.06 0.024 25. BD ( 1) N 18 - O 19 /119. RY*( 1) C 13 1.84 2.11 0.056 25. BD ( 1) N 18 - O 19 /151. RY*( 1) N 18 0.97 2.10 0.040 25. BD ( 1) N 18 - O 19 /208. BD*( 1) C 12 - C 13 0.71 1.56 0.030 25. BD ( 1) N 18 - O 19 /219. BD*( 1) N 18 - O 20 0.62 1.17 0.025 26. BD ( 2) N 18 - O 19 /173. RY*( 3) O 20 0.55 1.45 0.025 26. BD ( 2) N 18 - O 19 /209. BD*( 2) C 12 - C 13 3.86 0.44 0.040 26. BD ( 2) N 18 - O 19 /218. BD*( 2) N 18 - O 19 2.89 0.31 0.031 27. BD ( 1) N 18 - O 20 /119. RY*( 1) C 13 0.90 1.80 0.036 27. BD ( 1) N 18 - O 20 /161. RY*( 1) O 19 0.65 1.82 0.031 27. BD ( 1) N 18 - O 20 /211. BD*( 1) C 13 - C 14 1.43 1.25 0.038 27. BD ( 1) N 18 - O 20 /217. BD*( 1) N 18 - O 19 0.76 1.11 0.026 27. BD ( 1) N 18 - O 20 /219. BD*( 1) N 18 - O 20 0.69 0.86 0.022 28. CR ( 1) C 1 / 65. RY*( 3) C 2 0.86 11.27 0.088 28. CR ( 1) C 1 / 78. RY*( 3) C 6 0.78 11.21 0.083 28. CR ( 1) C 1 / 89. RY*( 1) C 10 0.91 11.34 0.091 28. CR ( 1) C 1 /196. BD*( 1) C 1 -Cl 23 1.61 10.28 0.116 28. CR ( 1) C 1 /203. BD*( 1) C 10 - C 11 0.53 10.66 0.068 28. CR ( 1) C 1 /205. BD*( 1) C 10 - C 15 0.55 10.66 0.068 29. CR ( 1) C 2 / 53. RY*( 1) C 1 1.68 10.93 0.121 30. CR ( 1) C 6 / 53. RY*( 1) C 1 0.60 10.93 0.073 30. CR ( 1) C 6 / 54. RY*( 2) C 1 1.10 10.87 0.098 31. CR ( 1) C 10 / 54. RY*( 2) C 1 1.55 10.90 0.116 31. CR ( 1) C 10 /100. RY*( 2) C 11 1.27 10.97 0.105 31. CR ( 1) C 10 /140. RY*( 2) C 15 1.51 10.84 0.114 31. CR ( 1) C 10 /206. BD*( 1) C 11 - C 12 0.58 10.61 0.070 31. CR ( 1) C 10 /207. BD*( 1) C 11 - H 22 0.61 10.53 0.072 31. CR ( 1) C 10 /213. BD*( 1) C 14 - C 15 0.56 10.60 0.069 31. CR ( 1) C 10 /216. BD*( 1) C 15 - H 16 0.57 10.54 0.069 32. CR ( 1) C 11 / 89. RY*( 1) C 10 1.51 11.28 0.117 32. CR ( 1) C 11 / 90. RY*( 2) C 10 0.81 11.19 0.085 32. CR ( 1) C 11 /109. RY*( 1) C 12 0.60 11.28 0.074 32. CR ( 1) C 11 /110. RY*( 2) C 12 1.13 10.83 0.099 32. CR ( 1) C 11 /182. RY*( 1) H 22 0.56 10.72 0.069 32. CR ( 1) C 11 /195. BD*( 1) C 1 - C 10 0.90 10.44 0.088 32. CR ( 1) C 11 /205. BD*( 1) C 10 - C 15 0.89 10.60 0.087 32. CR ( 1) C 11 /208. BD*( 1) C 12 - C 13 0.71 10.59 0.078 32. CR ( 1) C 11 /210. BD*( 1) C 12 - H 21 0.51 10.54 0.066 33. CR ( 1) C 12 /100. RY*( 2) C 11 1.33 10.97 0.108 33. CR ( 1) C 12 /119. RY*( 1) C 13 2.25 11.15 0.142 33. CR ( 1) C 12 /181. RY*( 1) H 21 0.57 10.67 0.070 33. CR ( 1) C 12 /203. BD*( 1) C 10 - C 11 0.73 10.61 0.079 33. CR ( 1) C 12 /207. BD*( 1) C 11 - H 22 0.60 10.54 0.071 33. CR ( 1) C 12 /211. BD*( 1) C 13 - C 14 0.89 10.60 0.087 33. CR ( 1) C 12 /212. BD*( 1) C 13 - N 18 0.84 10.33 0.085 34. CR ( 1) C 13 /110. RY*( 2) C 12 1.52 10.89 0.115 34. CR ( 1) C 13 /130. RY*( 2) C 14 1.57 10.89 0.117 34. CR ( 1) C 13 /206. BD*( 1) C 11 - C 12 0.53 10.67 0.067 34. CR ( 1) C 13 /208. BD*( 1) C 12 - C 13 0.59 10.65 0.071 34. CR ( 1) C 13 /210. BD*( 1) C 12 - H 21 0.58 10.61 0.070 34. CR ( 1) C 13 /211. BD*( 1) C 13 - C 14 0.58 10.65 0.071 34. CR ( 1) C 13 /212. BD*( 1) C 13 - N 18 1.26 10.38 0.104 34. CR ( 1) C 13 /213. BD*( 1) C 14 - C 15 0.53 10.66 0.067 34. CR ( 1) C 13 /215. BD*( 1) C 14 - H 17 0.59 10.60 0.071 35. CR ( 1) C 14 /119. RY*( 1) C 13 0.96 11.15 0.093 35. CR ( 1) C 14 /120. RY*( 2) C 13 1.47 11.24 0.115 35. CR ( 1) C 14 /140. RY*( 2) C 15 1.11 10.85 0.098 35. CR ( 1) C 14 /143. RY*( 5) C 15 0.53 11.17 0.069 35. CR ( 1) C 14 /150. RY*( 1) H 17 0.55 10.66 0.068 35. CR ( 1) C 14 /205. BD*( 1) C 10 - C 15 0.70 10.61 0.077 35. CR ( 1) C 14 /208. BD*( 1) C 12 - C 13 0.86 10.60 0.086 35. CR ( 1) C 14 /212. BD*( 1) C 13 - N 18 0.89 10.33 0.088 35. CR ( 1) C 14 /216. BD*( 1) C 15 - H 16 0.57 10.54 0.070 36. CR ( 1) C 15 / 90. RY*( 2) C 10 2.25 11.19 0.142 36. CR ( 1) C 15 /129. RY*( 1) C 14 0.62 11.27 0.075 36. CR ( 1) C 15 /130. RY*( 2) C 14 1.04 10.83 0.095 36. CR ( 1) C 15 /149. RY*( 1) H 16 0.51 10.67 0.066 36. CR ( 1) C 15 /195. BD*( 1) C 1 - C 10 0.83 10.44 0.084 36. CR ( 1) C 15 /203. BD*( 1) C 10 - C 11 0.90 10.60 0.087 36. CR ( 1) C 15 /211. BD*( 1) C 13 - C 14 0.72 10.59 0.079 36. CR ( 1) C 15 /215. BD*( 1) C 14 - H 17 0.53 10.54 0.067 37. CR ( 1) N 18 /120. RY*( 2) C 13 0.95 15.58 0.109 37. CR ( 1) N 18 /219. BD*( 1) N 18 - O 20 1.51 14.55 0.136 38. CR ( 1) O 19 /151. RY*( 1) N 18 3.73 20.05 0.245 38. CR ( 1) O 19 /212. BD*( 1) C 13 - N 18 0.89 19.23 0.119 41. CR ( 2)Cl 23 / 55. RY*( 3) C 1 2.10 11.45 0.139 45. LP ( 1) O 19 /151. RY*( 1) N 18 8.16 1.87 0.111 45. LP ( 1) O 19 /212. BD*( 1) C 13 - N 18 4.10 1.06 0.060 45. LP ( 1) O 19 /219. BD*( 1) N 18 - O 20 1.22 0.94 0.031 46. LP ( 2) O 19 /152. RY*( 2) N 18 2.45 2.00 0.065 46. LP ( 2) O 19 /154. RY*( 4) N 18 1.46 2.05 0.050 46. LP ( 2) O 19 /208. BD*( 1) C 12 - C 13 0.50 0.81 0.019 46. LP ( 2) O 19 /212. BD*( 1) C 13 - N 18 10.55 0.54 0.068 46. LP ( 2) O 19 /219. BD*( 1) N 18 - O 20 23.40 0.42 0.089 47. LP ( 1) O 20 /151. RY*( 1) N 18 1.40 1.92 0.046 47. LP ( 1) O 20 /154. RY*( 4) N 18 1.86 2.62 0.062 47. LP ( 1) O 20 /212. BD*( 1) C 13 - N 18 2.54 1.10 0.048 47. LP ( 1) O 20 /217. BD*( 1) N 18 - O 19 1.12 1.24 0.033 48. LP ( 2) O 20 /151. RY*( 1) N 18 0.63 1.31 0.026 48. LP ( 2) O 20 /155. RY*( 5) N 18 0.68 2.54 0.037 48. LP ( 2) O 20 /212. BD*( 1) C 13 - N 18 4.52 0.49 0.043 48. LP ( 2) O 20 /217. BD*( 1) N 18 - O 19 7.47 0.63 0.062 49. LP ( 3) O 20 /153. RY*( 3) N 18 1.24 2.03 0.051 49. LP ( 3) O 20 /159. RY*( 9) N 18 0.60 1.40 0.030 49. LP ( 3) O 20 /218. BD*( 2) N 18 - O 19 74.41 0.11 0.083 50. LP ( 1)Cl 23 / 53. RY*( 1) C 1 0.96 1.80 0.037 50. LP ( 1)Cl 23 / 55. RY*( 3) C 1 3.95 1.81 0.076 51. LP ( 2)Cl 23 / 53. RY*( 1) C 1 1.02 1.19 0.031 51. LP ( 2)Cl 23 /193. BD*( 1) C 1 - C 2 2.69 0.66 0.038 51. LP ( 2)Cl 23 /194. BD*( 1) C 1 - C 6 4.13 0.65 0.046 51. LP ( 2)Cl 23 /198. BD*( 1) C 2 - H 4 0.64 0.75 0.020 51. LP ( 2)Cl 23 /202. BD*( 1) C 6 - H 9 1.01 0.76 0.025 52. LP ( 3)Cl 23 / 54. RY*( 2) C 1 1.05 1.13 0.031 52. LP ( 3)Cl 23 /193. BD*( 1) C 1 - C 2 1.86 0.66 0.031 52. LP ( 3)Cl 23 /195. BD*( 1) C 1 - C 10 5.06 0.67 0.052 52. LP ( 3)Cl 23 /198. BD*( 1) C 2 - H 4 0.50 0.75 0.017 52. LP ( 3)Cl 23 /204. BD*( 2) C 10 - C 11 1.10 0.32 0.018 204. BD*( 2) C 10 - C 11 /101. RY*( 3) C 11 0.88 1.57 0.082 204. BD*( 2) C 10 - C 11 /194. BD*( 1) C 1 - C 6 0.92 0.33 0.037 204. BD*( 2) C 10 - C 11 /196. BD*( 1) C 1 -Cl 23 3.16 0.13 0.041 209. BD*( 2) C 12 - C 13 /111. RY*( 3) C 12 1.08 1.56 0.085 209. BD*( 2) C 12 - C 13 /112. RY*( 4) C 12 0.57 1.02 0.050 209. BD*( 2) C 12 - C 13 /124. RY*( 6) C 13 0.59 1.49 0.061 209. BD*( 2) C 12 - C 13 /204. BD*( 2) C 10 - C 11 245.90 0.01 0.078 214. BD*( 2) C 14 - C 15 /132. RY*( 4) C 14 1.56 1.06 0.096 214. BD*( 2) C 14 - C 15 /142. RY*( 4) C 15 1.30 1.12 0.090 218. BD*( 2) N 18 - O 19 /153. RY*( 3) N 18 3.30 1.92 0.133 218. BD*( 2) N 18 - O 19 /162. RY*( 2) O 19 2.96 1.14 0.097 218. BD*( 2) N 18 - O 19 /169. RY*( 9) O 19 0.69 2.10 0.064 218. BD*( 2) N 18 - O 19 /209. BD*( 2) C 12 - C 13 13.60 0.13 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H10NO2Cl) 1. BD ( 1) C 1 - C 2 1.98310 -0.63293 205(v),200(v),195(g),90(v) 194(g),76(v),199(g),197(g) 2. BD ( 1) C 1 - C 6 1.97667 -0.63204 204(v),197(v),203(v),195(g) 91(v),63(v),193(g),183(v) 200(g),201(g) 3. BD ( 1) C 1 - C 10 1.97386 -0.65151 213(v),206(v),205(g),203(g) 201(v),139(v),199(v),99(v) 194(g),193(g),64(v),77(v) 184(v) 4. BD ( 1) C 1 -Cl 23 1.97881 -0.72210 204(v),198(v),202(v),203(v) 76(v),91(v) 5. BD ( 1) C 2 - H 3 1.98849 -0.52394 194(v) 6. BD ( 1) C 2 - H 4 1.98164 -0.52840 196(v) 7. BD ( 1) C 2 - H 5 1.98879 -0.52183 195(v),53(v) 8. BD ( 1) C 6 - H 7 1.98841 -0.52303 193(v),54(v) 9. BD ( 1) C 6 - H 8 1.98738 -0.52091 195(v),55(v) 10. BD ( 1) C 6 - H 9 1.98180 -0.52431 196(v),53(v) 11. BD ( 1) C 10 - C 11 1.97744 -0.71107 205(g),206(g),110(v),195(g) 216(v),210(v),207(g),196(v) 53(v),194(v) 12. BD ( 2) C 10 - C 11 1.62853 -0.27320 209(v),214(v),196(v),194(v) 112(v),141(v) 13. BD ( 1) C 10 - C 15 1.97914 -0.71109 203(g),130(v),213(g),207(v) 215(v),195(g),53(v),216(g) 193(v),100(v) 14. BD ( 1) C 11 - C 12 1.97644 -0.70698 212(v),195(v),203(g),90(v) 208(g),120(v),207(g),210(g) 119(v) 15. BD ( 1) C 11 - H 22 1.98104 -0.55346 205(v),208(v),89(v),203(g) 109(v),206(g),199(r) 16. BD ( 1) C 12 - C 13 1.98018 -0.72425 211(g),207(v),215(v),217(v) 206(g),100(v),210(g),99(v) 129(v),151(v),154(v) 17. BD ( 2) C 12 - C 13 1.63227 -0.28220 218(v),214(v),204(v),102(v) 131(v),156(v) 18. BD ( 1) C 12 - H 21 1.98046 -0.54579 211(v),203(v),120(v),99(v) 206(g),208(g),212(v) 19. BD ( 1) C 13 - C 14 1.97854 -0.72704 208(g),219(v),216(v),210(v) 213(g),140(v),151(v),215(g) 109(v),139(v) 20. BD ( 1) C 13 - N 18 1.98885 -0.80310 161(v),219(g),206(v),213(v) 109(v),172(v),129(v) 21. BD ( 1) C 14 - C 15 1.97616 -0.70764 212(v),195(v),205(g),119(v) 211(g),89(v),215(g),216(g) 22. BD ( 2) C 14 - C 15 1.65750 -0.27399 204(v),209(v) 23. BD ( 1) C 14 - H 17 1.98117 -0.55031 208(v),205(v),120(v),139(v) 213(g),211(g),212(v) 24. BD ( 1) C 15 - H 16 1.98164 -0.55126 203(v),211(v),89(v),129(v) 205(g),213(g) 25. BD ( 1) N 18 - O 19 1.99470 -1.05626 119(v),151(g),208(v),219(g) 26. BD ( 2) N 18 - O 19 1.98714 -0.44897 209(v),218(g),173(v) 27. BD ( 1) N 18 - O 20 1.99040 -0.75011 211(v),119(v),217(g),219(g) 161(v) 28. CR ( 1) C 1 1.99888 -10.15050 196(g),89(v),65(v),78(v) 205(v),203(v) 29. CR ( 1) C 2 1.99934 -10.06818 53(v) 30. CR ( 1) C 6 1.99932 -10.06947 54(v),53(v) 31. CR ( 1) C 10 1.99899 -10.09473 54(v),140(v),100(v),207(v) 206(v),216(v),213(v) 32. CR ( 1) C 11 1.99906 -10.08845 89(v),110(v),195(v),205(v) 90(v),208(v),109(v),182(v) 210(v) 33. CR ( 1) C 12 1.99906 -10.09735 119(v),100(v),211(v),212(v) 203(v),207(v),181(v) 34. CR ( 1) C 13 1.99875 -10.15117 130(v),110(v),212(g),208(g) 215(v),211(g),210(v),206(v) 213(v) 35. CR ( 1) C 14 1.99905 -10.09983 120(v),140(v),119(v),212(v) 208(v),205(v),216(v),150(v) 143(v) 36. CR ( 1) C 15 1.99906 -10.09030 90(v),130(v),203(v),195(v) 211(v),129(v),215(v),149(v) 37. CR ( 1) N 18 1.99950 -14.44305 219(g),120(v) 38. CR ( 1) O 19 1.99983 -19.00477 151(v),212(v) 39. CR ( 1) O 20 1.99994 -19.01374 212(v) 40. CR ( 1)Cl 23 2.00000 -100.09562 41. CR ( 2)Cl 23 1.99977 -10.57482 55(v) 42. CR ( 3)Cl 23 1.99997 -7.21604 43. CR ( 4)Cl 23 1.99996 -7.21704 44. CR ( 5)Cl 23 1.99994 -7.21867 45. LP ( 1) O 19 1.98196 -0.82608 151(v),212(v),219(v) 46. LP ( 2) O 19 1.86946 -0.30850 219(v),212(v),152(v),154(v) 47. LP ( 1) O 20 1.98834 -0.87515 212(v),154(v),151(v),217(v) 48. LP ( 2) O 20 1.94709 -0.26488 217(v),212(v),155(v),151(v) 49. LP ( 3) O 20 1.52815 -0.24961 218(v),153(v),159(v) 50. LP ( 1)Cl 23 1.99232 -0.93915 55(v),53(v) 51. LP ( 2)Cl 23 1.96678 -0.32383 194(v),193(v),53(v),202(r) 198(r) 52. LP ( 3)Cl 23 1.96093 -0.32495 195(v),193(v),204(r),54(v) 53. RY*( 1) C 1 0.00794 0.86500 54. RY*( 2) C 1 0.00560 0.80233 55. RY*( 3) C 1 0.00521 0.87156 56. RY*( 4) C 1 0.00093 1.91289 57. RY*( 5) C 1 0.00065 1.96186 58. RY*( 6) C 1 0.00054 2.09038 59. RY*( 7) C 1 0.00048 2.17965 60. RY*( 8) C 1 0.00036 1.96216 61. RY*( 9) C 1 0.00021 1.68016 62. RY*( 10) C 1 0.00001 4.24180 63. RY*( 1) C 2 0.00271 0.78695 64. RY*( 2) C 2 0.00240 0.90484 65. RY*( 3) C 2 0.00102 1.12007 66. RY*( 4) C 2 0.00020 1.34165 67. RY*( 5) C 2 0.00011 1.82131 68. RY*( 6) C 2 0.00005 1.91838 69. RY*( 7) C 2 0.00003 1.99719 70. RY*( 8) C 2 0.00002 2.19127 71. RY*( 9) C 2 0.00001 1.91276 72. RY*( 10) C 2 0.00000 3.80007 73. RY*( 1) H 3 0.00118 0.67957 74. RY*( 1) H 4 0.00096 0.68472 75. RY*( 1) H 5 0.00101 0.63060 76. RY*( 1) C 6 0.00286 0.74357 77. RY*( 2) C 6 0.00229 0.84161 78. RY*( 3) C 6 0.00099 1.06115 79. RY*( 4) C 6 0.00017 1.29641 80. RY*( 5) C 6 0.00013 1.76666 81. RY*( 6) C 6 0.00008 1.98774 82. RY*( 7) C 6 0.00002 2.20437 83. RY*( 8) C 6 0.00000 3.92494 84. RY*( 9) C 6 0.00001 1.87197 85. RY*( 10) C 6 0.00000 1.92193 86. RY*( 1) H 7 0.00091 0.67624 87. RY*( 1) H 8 0.00112 0.63685 88. RY*( 1) H 9 0.00085 0.63721 89. RY*( 1) C 10 0.00516 1.19272 90. RY*( 2) C 10 0.00477 1.09667 91. RY*( 3) C 10 0.00310 0.75264 92. RY*( 4) C 10 0.00141 1.05740 93. RY*( 5) C 10 0.00070 1.87974 94. RY*( 6) C 10 0.00023 2.17810 95. RY*( 7) C 10 0.00014 2.06608 96. RY*( 8) C 10 0.00007 2.20839 97. RY*( 9) C 10 0.00006 3.04135 98. RY*( 10) C 10 0.00002 3.44641 99. RY*( 1) C 11 0.00438 1.21893 100. RY*( 2) C 11 0.00262 0.87354 101. RY*( 3) C 11 0.00058 1.56727 102. RY*( 4) C 11 0.00038 1.02625 103. RY*( 5) C 11 0.00033 1.00701 104. RY*( 6) C 11 0.00009 2.43385 105. RY*( 7) C 11 0.00004 3.41333 106. RY*( 8) C 11 0.00004 2.20642 107. RY*( 9) C 11 0.00001 1.71829 108. RY*( 10) C 11 0.00001 2.90221 109. RY*( 1) C 12 0.00476 1.18826 110. RY*( 2) C 12 0.00350 0.73873 111. RY*( 3) C 12 0.00075 1.54923 112. RY*( 4) C 12 0.00041 1.00458 113. RY*( 5) C 12 0.00034 1.13690 114. RY*( 6) C 12 0.00008 2.29985 115. RY*( 7) C 12 0.00004 3.58107 116. RY*( 8) C 12 0.00004 2.20100 117. RY*( 9) C 12 0.00001 1.73789 118. RY*( 10) C 12 0.00001 2.77400 119. RY*( 1) C 13 0.00716 1.05038 120. RY*( 2) C 13 0.00509 1.13980 121. RY*( 3) C 13 0.00076 0.90867 122. RY*( 4) C 13 0.00076 1.65645 123. RY*( 5) C 13 0.00068 1.20759 124. RY*( 6) C 13 0.00029 1.47839 125. RY*( 7) C 13 0.00027 2.39940 126. RY*( 8) C 13 0.00019 2.18906 127. RY*( 9) C 13 0.00005 3.64720 128. RY*( 10) C 13 0.00001 2.75099 129. RY*( 1) C 14 0.00459 1.18381 130. RY*( 2) C 14 0.00342 0.74159 131. RY*( 3) C 14 0.00072 1.49044 132. RY*( 4) C 14 0.00044 1.05044 133. RY*( 5) C 14 0.00032 1.09448 134. RY*( 6) C 14 0.00008 2.32665 135. RY*( 7) C 14 0.00003 3.55658 136. RY*( 8) C 14 0.00004 2.19107 137. RY*( 9) C 14 0.00001 1.74203 138. RY*( 10) C 14 0.00001 2.79459 139. RY*( 1) C 15 0.00476 1.22191 140. RY*( 2) C 15 0.00304 0.74950 141. RY*( 3) C 15 0.00056 1.43359 142. RY*( 4) C 15 0.00041 1.11148 143. RY*( 5) C 15 0.00034 1.07417 144. RY*( 6) C 15 0.00009 2.39426 145. RY*( 7) C 15 0.00003 4.08577 146. RY*( 8) C 15 0.00002 1.75643 147. RY*( 9) C 15 0.00003 2.19800 148. RY*( 10) C 15 0.00002 2.21836 149. RY*( 1) H 16 0.00104 0.58385 150. RY*( 1) H 17 0.00142 0.56065 151. RY*( 1) N 18 0.01291 1.04631 152. RY*( 2) N 18 0.00581 1.69496 153. RY*( 3) N 18 0.00538 1.78432 154. RY*( 4) N 18 0.00315 1.74433 155. RY*( 5) N 18 0.00125 2.27592 156. RY*( 6) N 18 0.00121 1.52212 157. RY*( 7) N 18 0.00021 1.58405 158. RY*( 8) N 18 0.00008 2.84191 159. RY*( 9) N 18 0.00002 1.14665 160. RY*( 10) N 18 0.00001 2.84556 161. RY*( 1) O 19 0.00251 1.07267 162. RY*( 2) O 19 0.00200 1.00001 163. RY*( 3) O 19 0.00071 1.63815 164. RY*( 4) O 19 0.00006 1.51294 165. RY*( 5) O 19 0.00003 1.81048 166. RY*( 6) O 19 0.00001 3.34708 167. RY*( 7) O 19 0.00001 1.83501 168. RY*( 8) O 19 0.00001 2.25085 169. RY*( 9) O 19 0.00000 1.95832 170. RY*( 10) O 19 0.00000 2.04434 171. RY*( 1) O 20 0.00163 1.53266 172. RY*( 2) O 20 0.00096 1.07141 173. RY*( 3) O 20 0.00066 1.00524 174. RY*( 4) O 20 0.00001 0.97498 175. RY*( 5) O 20 0.00002 2.40069 176. RY*( 6) O 20 0.00000 3.38888 177. RY*( 7) O 20 0.00001 1.86656 178. RY*( 8) O 20 0.00001 2.24434 179. RY*( 9) O 20 0.00000 1.91338 180. RY*( 10) O 20 0.00000 1.90457 181. RY*( 1) H 21 0.00164 0.56889 182. RY*( 1) H 22 0.00083 0.63164 183. RY*( 1)Cl 23 0.00283 0.67678 184. RY*( 2)Cl 23 0.00261 0.66662 185. RY*( 3)Cl 23 0.00110 0.54788 186. RY*( 4)Cl 23 0.00010 1.04607 187. RY*( 5)Cl 23 0.00008 0.93631 188. RY*( 6)Cl 23 0.00004 0.79914 189. RY*( 7)Cl 23 0.00004 0.85036 190. RY*( 8)Cl 23 0.00000 4.23200 191. RY*( 9)Cl 23 0.00001 0.78042 192. RY*( 10)Cl 23 0.00000 0.78239 193. BD*( 1) C 1 - C 2 0.02623 0.33117 194. BD*( 1) C 1 - C 6 0.02848 0.32828 195. BD*( 1) C 1 - C 10 0.04515 0.34945 196. BD*( 1) C 1 -Cl 23 0.04750 0.12692 197. BD*( 1) C 2 - H 3 0.00624 0.43368 198. BD*( 1) C 2 - H 4 0.00876 0.42522 199. BD*( 1) C 2 - H 5 0.00628 0.44571 200. BD*( 1) C 6 - H 7 0.00600 0.44037 201. BD*( 1) C 6 - H 8 0.00666 0.44131 202. BD*( 1) C 6 - H 9 0.00814 0.43470 203. BD*( 1) C 10 - C 11 0.02121 0.50984 204. BD*( 2) C 10 - C 11 0.32997 -0.00177 214(v),209(v),196(v),101(g) 194(v) 205. BD*( 1) C 10 - C 15 0.02065 0.51004 206. BD*( 1) C 11 - C 12 0.01216 0.51480 207. BD*( 1) C 11 - H 22 0.01187 0.43955 208. BD*( 1) C 12 - C 13 0.01850 0.49941 209. BD*( 2) C 12 - C 13 0.37532 -0.01278 214(v),204(v),218(v),111(g) 124(g),112(g) 210. BD*( 1) C 12 - H 21 0.01174 0.45450 211. BD*( 1) C 13 - C 14 0.01913 0.49785 212. BD*( 1) C 13 - N 18 0.08570 0.22901 213. BD*( 1) C 14 - C 15 0.01145 0.50930 214. BD*( 2) C 14 - C 15 0.28316 -0.00481 204(v),209(v),132(g),142(g) 215. BD*( 1) C 14 - H 17 0.01151 0.44780 216. BD*( 1) C 15 - H 16 0.01114 0.44347 217. BD*( 1) N 18 - O 19 0.03275 0.36471 218. BD*( 2) N 18 - O 19 0.56953 -0.13907 209(v),153(g),162(g),169(g) 219. BD*( 1) N 18 - O 20 0.09897 0.11063 ------------------------------- Total Lewis 101.72604 ( 97.8135%) Valence non-Lewis 2.11418 ( 2.0329%) Rydberg non-Lewis 0.15977 ( 0.1536%) ------------------------------- Total unit 1 104.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C9H10Cl1N1O2\AVANAARTSEN\11-M ar-2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\C9H10O2NCl\\0,1\C\C,1,1.54\H,2,1.09,1,109.47122063\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,6,1.09,1,109.47 122063,2,-60.,0\H,6,1.09,1,109.47122063,2,60.,0\C,1,1.54,2,109.4712206 3,3,-60.,0\C,10,1.4245,1,120.,2,0.,0\C,11,1.4245,10,120.,1,-179.999998 8,0\C,12,1.4245,11,120.,10,-0.00000209,0\C,13,1.4245,12,120.,11,0.0000 0191,0\C,14,1.4245,13,120.,12,0.,0\H,15,1.09,14,120.,13,-179.9999988,0 \H,14,1.09,13,120.,12,180.,0\N,13,1.52,12,120.,11,180.,0\O,18,1.258,13 ,120.,12,-180.,0\O,18,1.48,13,120.,12,0.,0\H,12,1.09,11,120.,10,-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=-1014.230095\RMSD=3.514e-09\Di pole=-1.5305046,-1.4188056,0.7437809\Quadrupole=3.1856453,-12.4482826, 9.2626373,-5.8414799,1.0686256,3.2409265\PG=C01 [X(C9H10Cl1N1O2)]\\@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 4 minutes 25.2 seconds. Elapsed time: 0 days 0 hours 4 minutes 25.2 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 14:47:14 2019.