Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609249/Gau-6513.inp" -scrdir="/scratch/webmo-5066/609249/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6514. 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; --------- C10H10NCl --------- 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 C 13 B17 12 A16 11 D15 0 N 18 B18 12 A17 11 D16 0 H 12 B19 11 A18 10 D17 0 H 11 B20 12 A19 13 D18 0 Cl 1 B21 2 A20 3 D19 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 1.54 B18 1.1856 B19 1.09 B20 1.09 B21 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 151.2886 A18 120. A19 120. A20 109.47122 D1 120. D2 -120. D3 180. D4 -180. D5 -60. D6 60. D7 60. D8 -63.15101 D9 -180. D10 0. D11 0. D12 0. D13 180. D14 -180. D15 180. D16 180. D17 180. D18 -180. D19 -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 2.107786 -1.449462 -0.225447 12 6 0 2.779302 -2.612562 -0.700280 13 6 0 2.068994 -3.583604 -1.463000 14 6 0 0.687171 -3.391546 -1.750886 15 6 0 0.015655 -2.228447 -1.276053 16 1 0 -1.041689 -2.081488 -1.496338 17 1 0 0.143657 -4.134569 -2.334504 18 6 0 2.794957 -4.841008 -1.976333 19 7 0 3.353855 -5.809047 -2.371533 20 1 0 3.836647 -2.759520 -0.479996 21 1 0 2.651300 -0.706440 0.358171 22 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 3.080995 10 C 1.540000 2.514809 2.740870 3.462461 2.740870 11 C 2.567982 3.108136 2.792726 4.108233 3.423098 12 C 3.878194 4.423670 4.083201 5.467297 4.537710 13 C 4.389000 5.112823 5.025812 6.165724 5.025812 14 C 3.878194 4.775429 4.997183 5.755623 4.588415 15 C 2.567982 3.591152 4.012310 4.484802 3.490035 16 H 2.767081 3.825841 4.491388 4.545990 3.640891 17 H 4.750285 5.668075 5.986267 6.605881 5.377630 18 C 5.929000 6.603919 6.450621 7.670993 6.450621 19 N 7.114600 7.764886 7.578303 8.838012 7.578303 20 H 4.750285 5.139571 4.602782 6.158391 5.301140 21 H 2.767081 2.987502 2.350060 3.867058 3.526935 22 Cl 1.760000 2.697431 2.881730 2.881730 3.663345 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 C 2.514809 2.740870 2.740870 3.462461 0.000000 11 C 3.854266 4.083021 4.112477 4.698132 1.424500 12 C 4.976316 5.054134 5.077960 5.923360 2.467306 13 C 5.112823 5.025812 5.025812 6.165724 2.849000 14 C 4.196410 4.012492 3.982297 5.285105 2.467306 15 C 2.775159 2.688286 2.643006 3.862458 1.424500 16 H 2.338201 2.124225 2.021439 3.390598 2.184034 17 H 4.791368 4.491676 4.443989 5.870927 3.454536 18 C 6.603919 6.450621 6.450621 7.670993 4.389000 19 N 7.764886 7.578303 7.578303 8.838012 5.574600 20 H 5.965322 6.070077 6.105077 6.862627 3.454536 21 H 4.253827 4.602501 4.648563 4.911620 2.184034 22 Cl 2.697431 2.881730 3.663345 2.881730 2.697431 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 2.849000 2.467306 1.424500 0.000000 15 C 2.467306 2.849000 2.467306 1.424500 0.000000 16 H 3.454536 3.939000 3.454536 2.184034 1.090000 17 H 3.939000 3.454536 2.184034 1.090000 2.184034 18 C 3.878194 2.567982 1.540000 2.567982 3.878194 19 N 5.016408 3.652494 2.725600 3.652494 5.016408 20 H 2.184034 1.090000 2.184034 3.454536 3.939000 21 H 1.090000 2.184034 3.454536 3.939000 3.454536 22 Cl 3.177407 4.495908 5.245063 4.968994 3.817542 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 C 4.750285 2.767081 0.000000 19 N 5.829362 3.620858 1.185600 0.000000 20 H 5.029000 4.355242 2.767081 3.620858 0.000000 21 H 4.355242 5.029000 4.750285 5.829362 2.514500 22 Cl 4.087724 5.879482 6.723640 7.878003 5.163753 21 22 21 H 0.000000 22 Cl 2.967411 0.000000 Stoichiometry C10H10ClN Framework group C1[X(C10H10ClN)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942878 0.202416 0.197661 2 6 0 2.409683 -0.163027 1.618979 3 1 0 2.084945 -1.175470 1.858990 4 1 0 3.497157 -0.108697 1.669460 5 1 0 1.977347 0.536428 2.334485 6 6 0 2.401681 1.632840 -0.141437 7 1 0 2.071280 1.891497 -1.147435 8 1 0 1.969345 2.332295 0.574068 9 1 0 3.489155 1.687169 -0.090956 10 6 0 0.406447 0.125656 0.126339 11 6 0 -0.255016 -1.118477 0.335623 12 6 0 -1.676215 -1.189480 0.269650 13 6 0 -2.435951 -0.016349 -0.005606 14 6 0 -1.774488 1.227784 -0.214890 15 6 0 -0.353289 1.298787 -0.148918 16 1 0 0.152849 2.250773 -0.309058 17 1 0 -2.355824 2.125441 -0.425511 18 6 0 -3.972383 -0.093109 -0.076928 19 7 0 -5.155235 -0.152204 -0.131837 20 1 0 -2.182354 -2.141466 0.429790 21 1 0 0.326319 -2.016134 0.546244 22 17 0 2.640962 -0.926980 -0.957650 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0464553 0.3981273 0.3732166 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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 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 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 715.7732537879 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 204 RedAO= T EigKep= 5.09D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -902.014232683 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54306 -14.34446 -10.27428 -10.26012 -10.24251 Alpha occ. eigenvalues -- -10.23369 -10.23134 -10.23098 -10.22401 -10.22381 Alpha occ. eigenvalues -- -10.20085 -10.20072 -9.46054 -7.22427 -7.21466 Alpha occ. eigenvalues -- -7.21457 -0.90446 -0.89572 -0.86298 -0.79025 Alpha occ. eigenvalues -- -0.76895 -0.75528 -0.71651 -0.65338 -0.63122 Alpha occ. eigenvalues -- -0.57835 -0.56084 -0.50103 -0.48608 -0.47637 Alpha occ. eigenvalues -- -0.47033 -0.44906 -0.43960 -0.42444 -0.40814 Alpha occ. eigenvalues -- -0.39868 -0.39036 -0.38395 -0.37216 -0.36451 Alpha occ. eigenvalues -- -0.35835 -0.33947 -0.33023 -0.30754 -0.30345 Alpha occ. eigenvalues -- -0.27466 -0.26400 Alpha virt. eigenvalues -- -0.05767 -0.03528 0.02566 0.02892 0.06516 Alpha virt. eigenvalues -- 0.06816 0.09041 0.11253 0.12374 0.13414 Alpha virt. eigenvalues -- 0.13660 0.14230 0.15095 0.16483 0.17707 Alpha virt. eigenvalues -- 0.18040 0.18651 0.20330 0.21081 0.22323 Alpha virt. eigenvalues -- 0.27701 0.28484 0.29754 0.31261 0.37063 Alpha virt. eigenvalues -- 0.38235 0.42639 0.43819 0.45251 0.46742 Alpha virt. eigenvalues -- 0.48468 0.48724 0.50049 0.50698 0.51810 Alpha virt. eigenvalues -- 0.53670 0.54771 0.56110 0.56940 0.57621 Alpha virt. eigenvalues -- 0.58440 0.58757 0.59437 0.59979 0.62870 Alpha virt. eigenvalues -- 0.66640 0.66786 0.67622 0.68892 0.70353 Alpha virt. eigenvalues -- 0.70635 0.73747 0.75368 0.76911 0.78015 Alpha virt. eigenvalues -- 0.81461 0.83149 0.83568 0.84341 0.85398 Alpha virt. eigenvalues -- 0.85892 0.87125 0.87611 0.88866 0.89269 Alpha virt. eigenvalues -- 0.89774 0.90219 0.90850 0.93741 0.94244 Alpha virt. eigenvalues -- 0.96134 0.97276 0.99155 0.99421 1.05306 Alpha virt. eigenvalues -- 1.07510 1.08780 1.12208 1.13657 1.15021 Alpha virt. eigenvalues -- 1.17269 1.19187 1.23968 1.25729 1.33199 Alpha virt. eigenvalues -- 1.35601 1.38419 1.40558 1.42042 1.42599 Alpha virt. eigenvalues -- 1.43908 1.47961 1.51456 1.53749 1.55707 Alpha virt. eigenvalues -- 1.58980 1.61347 1.70845 1.72957 1.74386 Alpha virt. eigenvalues -- 1.76903 1.77337 1.78910 1.80181 1.83712 Alpha virt. eigenvalues -- 1.86284 1.87635 1.93401 1.94203 1.94565 Alpha virt. eigenvalues -- 1.94688 1.96648 1.98179 1.99282 2.02971 Alpha virt. eigenvalues -- 2.07395 2.07831 2.09107 2.10337 2.13957 Alpha virt. eigenvalues -- 2.20442 2.23350 2.24454 2.24703 2.25735 Alpha virt. eigenvalues -- 2.26811 2.32995 2.37115 2.44858 2.47404 Alpha virt. eigenvalues -- 2.48496 2.54217 2.56455 2.58342 2.61608 Alpha virt. eigenvalues -- 2.67616 2.69781 2.71763 2.76154 2.76493 Alpha virt. eigenvalues -- 2.85687 2.87308 3.06263 3.15159 3.33352 Alpha virt. eigenvalues -- 3.96088 4.04569 4.07909 4.13421 4.14647 Alpha virt. eigenvalues -- 4.25231 4.28376 4.29748 4.31619 4.45994 Alpha virt. eigenvalues -- 4.57670 4.71570 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.54306 -14.34446 -10.27428 -10.26012 -10.24251 1 1 C 1S -0.00002 0.00000 0.99342 -0.00001 0.00001 2 2S 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-0.00002 0.00669 -0.00014 0.00046 43 3PX 0.00001 0.00001 -0.00135 0.00007 -0.00024 44 3PY 0.00008 0.00001 -0.00261 0.00005 -0.00016 45 3PZ -0.00001 -0.00000 0.00053 -0.00001 0.00002 46 4XX -0.00002 0.00000 -0.00018 0.00001 -0.00002 47 4YY -0.00003 0.00000 -0.00034 -0.00000 -0.00001 48 4ZZ -0.00002 0.00000 -0.00009 0.00000 -0.00003 49 4XY 0.00000 -0.00000 -0.00004 -0.00000 0.00001 50 4XZ -0.00000 0.00000 -0.00002 0.00000 -0.00000 51 4YZ -0.00000 0.00000 0.00006 0.00000 -0.00000 52 7 H 1S 0.00001 0.00000 -0.00028 0.00001 -0.00003 53 2S -0.00006 0.00000 -0.00025 0.00001 -0.00005 54 8 H 1S -0.00000 0.00000 -0.00029 0.00001 -0.00003 55 2S -0.00003 0.00000 -0.00007 0.00001 -0.00004 56 9 H 1S 0.00001 -0.00000 -0.00015 -0.00000 -0.00000 57 2S -0.00005 -0.00000 -0.00010 -0.00001 0.00009 58 10 C 1S -0.00000 -0.00000 0.00245 -0.00015 -0.00000 59 2S 0.00002 -0.00000 -0.00018 -0.00020 0.00003 60 2PX -0.00003 0.00000 -0.00023 0.00004 0.00003 61 2PY 0.00002 -0.00000 -0.00009 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00002 0.00000 -0.00000 63 3S -0.00005 0.00003 0.00631 0.00294 -0.00083 64 3PX -0.00004 -0.00005 0.00623 -0.00213 0.00072 65 3PY -0.00028 -0.00001 0.00245 -0.00017 0.00018 66 3PZ 0.00007 -0.00000 -0.00018 -0.00009 -0.00000 67 4XX -0.00003 -0.00000 -0.00028 -0.00001 -0.00003 68 4YY -0.00001 0.00000 -0.00010 0.00001 0.00001 69 4ZZ -0.00001 -0.00000 -0.00017 -0.00006 -0.00002 70 4XY 0.00002 -0.00000 -0.00005 -0.00000 0.00000 71 4XZ 0.00001 0.00000 0.00002 0.00000 -0.00000 72 4YZ 0.00001 -0.00000 0.00000 -0.00002 -0.00001 73 11 C 1S 0.00000 0.00000 -0.00000 0.00008 -0.00010 74 2S 0.00003 0.00001 -0.00012 0.00013 -0.00027 75 2PX 0.00000 0.00000 -0.00007 -0.00000 0.00004 76 2PY 0.00000 0.00000 0.00003 0.00001 -0.00003 77 2PZ -0.00001 -0.00000 -0.00001 -0.00000 0.00001 78 3S -0.00020 -0.00013 0.00140 -0.00292 0.00215 79 3PX -0.00013 0.00007 0.00044 0.00096 -0.00132 80 3PY -0.00014 -0.00003 0.00144 -0.00179 0.00059 81 3PZ 0.00005 0.00001 -0.00023 0.00041 -0.00019 82 4XX -0.00001 -0.00000 -0.00003 0.00007 0.00007 83 4YY 0.00000 0.00000 0.00014 0.00002 -0.00003 84 4ZZ 0.00001 0.00000 -0.00005 0.00006 -0.00011 85 4XY -0.00000 -0.00000 -0.00003 -0.00001 0.00000 86 4XZ 0.00001 0.00000 0.00001 0.00000 0.00001 87 4YZ 0.00000 -0.00000 -0.00004 0.00001 -0.00002 88 12 C 1S -0.00000 0.00000 -0.00004 0.00741 -0.00024 89 2S -0.00000 0.00002 -0.00012 -0.00014 -0.00014 90 2PX 0.00000 -0.00001 -0.00006 0.00014 0.00017 91 2PY -0.00000 -0.00000 -0.00004 -0.00028 -0.00002 92 2PZ 0.00000 -0.00000 0.00001 0.00006 0.00001 93 3S 0.00001 0.00012 0.00013 0.00652 -0.00075 94 3PX -0.00003 0.00008 0.00068 -0.00034 -0.00105 95 3PY 0.00007 0.00004 -0.00019 0.00279 0.00083 96 3PZ -0.00003 -0.00000 0.00006 -0.00057 -0.00022 97 4XX 0.00000 0.00001 0.00002 -0.00034 -0.00014 98 4YY -0.00000 -0.00003 -0.00004 -0.00042 0.00019 99 4ZZ -0.00000 0.00001 -0.00007 -0.00025 -0.00010 100 4XY 0.00000 -0.00001 0.00001 0.00012 0.00001 101 4XZ -0.00000 0.00000 0.00000 -0.00003 -0.00000 102 4YZ -0.00000 0.00001 -0.00001 0.00005 -0.00007 103 13 C 1S 0.00000 0.00002 0.00000 0.99288 -0.00553 104 2S 0.00000 -0.00014 0.00002 0.04901 -0.00060 105 2PX -0.00000 -0.00014 -0.00007 -0.00047 0.00046 106 2PY 0.00000 -0.00001 0.00001 -0.00003 0.00002 107 2PZ -0.00000 -0.00001 -0.00001 -0.00002 0.00002 108 3S -0.00002 -0.00085 -0.00073 -0.01916 0.00933 109 3PX -0.00001 0.00019 0.00101 -0.00033 -0.00717 110 3PY 0.00006 0.00001 -0.00045 0.00000 -0.00039 111 3PZ -0.00001 0.00001 0.00017 -0.00002 -0.00033 112 4XX -0.00000 0.00039 -0.00005 -0.00902 -0.00072 113 4YY 0.00000 0.00004 0.00002 -0.00888 -0.00029 114 4ZZ 0.00000 0.00006 -0.00001 -0.00913 -0.00027 115 4XY 0.00000 0.00002 -0.00001 -0.00001 -0.00003 116 4XZ -0.00000 0.00002 0.00000 0.00001 -0.00002 117 4YZ -0.00000 0.00000 -0.00001 -0.00006 0.00000 118 14 C 1S 0.00000 0.00000 -0.00001 0.00752 -0.00024 119 2S 0.00001 0.00002 -0.00003 -0.00014 -0.00013 120 2PX -0.00000 -0.00001 -0.00007 0.00012 0.00017 121 2PY -0.00000 -0.00000 0.00004 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-0.035029 0.358188 21 H 0.000003 -0.000011 -0.000003 -0.041666 0.360616 -0.036171 22 Cl -0.000449 0.005699 -0.000153 -0.075978 -0.006331 -0.000017 13 14 15 16 17 18 1 C 0.000143 0.006630 -0.050993 -0.015880 -0.000139 0.000000 2 C 0.000008 -0.000200 0.000311 0.000381 0.000002 -0.000000 3 H -0.000005 0.000005 -0.000093 -0.000008 0.000000 -0.000000 4 H -0.000000 0.000002 -0.000045 -0.000011 -0.000000 -0.000000 5 H -0.000008 0.000014 0.000746 -0.000105 0.000000 -0.000000 6 C -0.000018 0.000307 -0.009390 0.008911 0.000013 -0.000000 7 H -0.000008 0.000079 -0.000036 0.001404 0.000004 -0.000000 8 H -0.000012 0.000399 0.000170 0.000326 0.000002 -0.000000 9 H 0.000000 -0.000014 0.000713 0.000090 -0.000000 -0.000000 10 C -0.023916 -0.028812 0.547778 -0.038290 0.003363 0.000600 11 C -0.028168 -0.041488 -0.039779 0.004820 0.000482 0.003667 12 C 0.527946 -0.039085 -0.040131 0.000370 0.004099 -0.035997 13 C 4.837487 0.532119 -0.028049 0.003354 -0.037941 0.238753 14 C 0.532119 4.944588 0.486413 -0.038982 0.357359 -0.035252 15 C -0.028049 0.486413 4.974740 0.357259 -0.034822 0.003620 16 H 0.003354 -0.038982 0.357259 0.568190 -0.004199 -0.000115 17 H -0.037941 0.357359 -0.034822 -0.004199 0.551875 -0.004507 18 C 0.238753 -0.035252 0.003620 -0.000115 -0.004507 4.734639 19 N -0.074235 -0.000038 -0.000037 -0.000000 0.000299 0.819869 20 H -0.037715 0.004134 0.000497 0.000012 -0.000134 -0.004494 21 H 0.003271 0.000392 0.004227 -0.000138 0.000012 -0.000116 22 Cl -0.000012 -0.000157 0.003443 0.000153 0.000004 -0.000000 19 20 21 22 1 C -0.000000 -0.000134 -0.007493 0.264075 2 C -0.000000 0.000001 0.000192 -0.077688 3 H 0.000000 0.000004 0.003261 -0.000600 4 H 0.000000 -0.000000 -0.000105 0.000264 5 H 0.000000 0.000000 -0.000021 0.005560 6 C -0.000000 0.000002 0.000207 -0.074816 7 H 0.000000 0.000000 0.000003 -0.000449 8 H 0.000000 0.000000 -0.000011 0.005699 9 H 0.000000 -0.000000 -0.000003 -0.000153 10 C 0.000004 0.002991 -0.041666 -0.075978 11 C -0.000035 -0.035029 0.360616 -0.006331 12 C -0.000007 0.358188 -0.036171 -0.000017 13 C -0.074235 -0.037715 0.003271 -0.000012 14 C -0.000038 0.004134 0.000392 -0.000157 15 C -0.000037 0.000497 0.004227 0.003443 16 H -0.000000 0.000012 -0.000138 0.000153 17 H 0.000299 -0.000134 0.000012 0.000004 18 C 0.819869 -0.004494 -0.000116 -0.000000 19 N 6.729594 0.000297 -0.000000 -0.000000 20 H 0.000297 0.549697 -0.003916 0.000009 21 H -0.000000 -0.003916 0.551781 0.004373 22 Cl -0.000000 0.000009 0.004373 16.991328 Mulliken charges: 1 1 C -0.163986 2 C -0.421199 3 H 0.164364 4 H 0.166619 5 H 0.162276 6 C -0.447551 7 H 0.173157 8 H 0.161442 9 H 0.167451 10 C 0.177869 11 C -0.165848 12 C -0.145142 13 C 0.087006 14 C -0.148415 15 C -0.176541 16 H 0.152457 17 H 0.164226 18 C 0.279334 19 N -0.475711 20 H 0.165592 21 H 0.161306 22 Cl -0.038708 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.163986 2 C 0.072061 6 C 0.054499 10 C 0.177869 11 C -0.004542 12 C 0.020450 13 C 0.087006 14 C 0.015812 15 C -0.024085 18 C 0.279334 19 N -0.475711 22 Cl -0.038708 Electronic spatial extent (au): = 2910.4410 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1711 Y= 1.3955 Z= 1.5139 Tot= 4.6516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.7944 YY= -70.2808 ZZ= -78.7581 XY= 2.0045 XZ= 2.6142 YZ= -2.3040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8500 YY= 14.6637 ZZ= 6.1863 XY= 2.0045 XZ= 2.6142 YZ= -2.3040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 192.4734 YYY= -2.3387 ZZZ= -2.9261 XYY= -1.5760 XXY= 12.8733 XXZ= 11.4793 XZZ= 8.5187 YZZ= -0.9786 YYZ= -0.5991 XYZ= 1.5196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4125.5724 YYYY= -509.5267 ZZZZ= -304.5682 XXXY= -23.5011 XXXZ= -15.2713 YYYX= -9.7828 YYYZ= -5.1372 ZZZX= -8.8449 ZZZY= 6.8358 XXYY= -582.6150 XXZZ= -567.5352 YYZZ= -138.9474 XXYZ= -5.3633 YYXZ= -3.7807 ZZXY= -4.4716 N-N= 7.157732537879D+02 E-N=-3.547164419237D+03 KE= 8.957638427840D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.543059 136.906876 2 O -14.344458 21.964416 3 O -10.274282 15.893178 4 O -10.260117 15.885667 5 O -10.242506 15.879940 6 O -10.233694 15.883568 7 O -10.231344 15.882577 8 O -10.230984 15.882577 9 O -10.224006 15.882755 10 O -10.223814 15.882937 11 O -10.200851 15.881696 12 O -10.200724 15.881626 13 O -9.460541 21.545735 14 O -7.224270 20.528766 15 O -7.214660 20.549924 16 O -7.214574 20.551306 17 O -0.904461 1.855194 18 O -0.895724 2.178132 19 O -0.862976 1.760296 20 O -0.790249 2.084817 21 O -0.768954 1.560835 22 O -0.755279 1.707229 23 O -0.716508 1.346808 24 O -0.653379 1.551054 25 O -0.631220 1.465117 26 O -0.578348 1.668138 27 O -0.560839 1.188391 28 O -0.501028 1.459050 29 O -0.486075 1.308509 30 O -0.476369 1.251870 31 O -0.470331 1.197053 32 O -0.449061 1.198675 33 O -0.439597 1.229041 34 O -0.424439 1.283908 35 O -0.408144 1.229305 36 O -0.398682 1.250514 37 O -0.390361 1.223476 38 O -0.383946 1.320669 39 O -0.372160 1.623379 40 O -0.364514 1.465867 41 O -0.358346 1.893383 42 O -0.339470 1.315566 43 O -0.330230 1.464249 44 O -0.307535 2.144946 45 O -0.303446 2.246226 46 O -0.274665 1.130168 47 O -0.264004 1.396512 48 V -0.057669 1.506718 49 V -0.035279 1.357147 50 V 0.025657 1.734432 51 V 0.028924 1.974635 52 V 0.065164 1.351930 53 V 0.068160 1.541174 54 V 0.090412 1.118472 55 V 0.112525 1.065812 56 V 0.123743 1.163398 57 V 0.134141 1.153474 58 V 0.136600 1.545467 59 V 0.142305 1.369488 60 V 0.150951 1.276721 61 V 0.164835 1.642281 62 V 0.177069 1.148691 63 V 0.180404 1.274633 64 V 0.186505 1.388019 65 V 0.203298 1.351156 66 V 0.210809 1.865973 67 V 0.223229 1.385820 68 V 0.277014 1.655287 69 V 0.284843 1.662520 70 V 0.297542 1.579894 71 V 0.312613 2.046300 72 V 0.370631 2.133152 73 V 0.382346 1.823793 74 V 0.426386 2.395928 75 V 0.438185 2.439191 76 V 0.452512 2.244383 77 V 0.467416 2.364320 78 V 0.484679 2.268476 79 V 0.487244 2.095253 80 V 0.500492 2.254818 81 V 0.506977 2.037508 82 V 0.518095 2.050567 83 V 0.536702 2.054323 84 V 0.547706 2.270837 85 V 0.561100 2.185056 86 V 0.569396 2.216528 87 V 0.576205 2.203209 88 V 0.584401 1.972115 89 V 0.587567 2.028537 90 V 0.594366 1.985910 91 V 0.599794 2.358667 92 V 0.628696 2.318004 93 V 0.666402 2.082365 94 V 0.667859 2.518770 95 V 0.676225 2.382764 96 V 0.688915 2.316132 97 V 0.703526 2.269975 98 V 0.706347 2.240133 99 V 0.737469 2.226370 100 V 0.753684 2.258793 101 V 0.769108 2.395314 102 V 0.780152 2.743595 103 V 0.814612 2.706067 104 V 0.831495 2.614992 105 V 0.835678 2.646085 106 V 0.843411 2.623941 107 V 0.853984 2.736989 108 V 0.858921 2.666227 109 V 0.871248 2.388469 110 V 0.876114 2.505028 111 V 0.888656 2.552319 112 V 0.892690 2.605674 113 V 0.897739 2.637175 114 V 0.902193 2.538464 115 V 0.908500 2.418047 116 V 0.937407 2.574502 117 V 0.942440 2.532151 118 V 0.961340 2.522593 119 V 0.972762 2.538723 120 V 0.991554 2.676819 121 V 0.994206 2.608604 122 V 1.053064 2.526149 123 V 1.075104 2.658535 124 V 1.087799 2.594179 125 V 1.122080 2.313673 126 V 1.136573 2.563466 127 V 1.150214 2.451882 128 V 1.172687 2.456738 129 V 1.191872 2.527002 130 V 1.239679 2.655142 131 V 1.257291 2.634552 132 V 1.331985 2.534838 133 V 1.356013 2.659463 134 V 1.384194 2.634044 135 V 1.405583 2.659518 136 V 1.420422 2.592595 137 V 1.425993 2.621792 138 V 1.439079 2.671541 139 V 1.479608 2.676415 140 V 1.514557 2.679918 141 V 1.537490 2.638304 142 V 1.557069 2.653308 143 V 1.589804 2.781017 144 V 1.613472 2.835422 145 V 1.708450 3.100335 146 V 1.729575 3.085061 147 V 1.743859 2.994266 148 V 1.769029 3.172999 149 V 1.773366 3.155378 150 V 1.789098 3.142507 151 V 1.801806 3.297067 152 V 1.837120 3.265546 153 V 1.862841 3.235594 154 V 1.876353 3.216178 155 V 1.934014 3.477203 156 V 1.942030 3.489386 157 V 1.945646 3.046394 158 V 1.946883 3.339646 159 V 1.966477 3.174482 160 V 1.981794 3.391379 161 V 1.992820 3.551897 162 V 2.029712 3.394953 163 V 2.073953 3.415688 164 V 2.078307 3.462252 165 V 2.091066 3.473963 166 V 2.103371 3.375062 167 V 2.139569 3.398478 168 V 2.204420 3.558243 169 V 2.233498 3.599981 170 V 2.244537 3.543880 171 V 2.247030 3.545828 172 V 2.257345 3.611491 173 V 2.268113 3.672130 174 V 2.329952 3.718391 175 V 2.371152 3.805357 176 V 2.448575 3.903318 177 V 2.474043 3.888580 178 V 2.484965 4.028003 179 V 2.542165 4.089721 180 V 2.564551 4.147810 181 V 2.583425 4.047097 182 V 2.616079 4.132346 183 V 2.676157 4.338452 184 V 2.697806 4.022697 185 V 2.717627 4.464605 186 V 2.761538 4.523999 187 V 2.764927 4.471457 188 V 2.856871 4.495392 189 V 2.873082 4.503637 190 V 3.062630 4.865465 191 V 3.151591 5.651272 192 V 3.333519 5.517511 193 V 3.960877 10.000585 194 V 4.045689 10.187153 195 V 4.079088 10.149598 196 V 4.134212 10.537376 197 V 4.146469 10.510112 198 V 4.252310 10.309797 199 V 4.283758 10.874450 200 V 4.297483 10.920292 201 V 4.316191 12.739568 202 V 4.459945 10.497016 203 V 4.576705 10.537185 204 V 4.715705 10.458999 Total kinetic energy from orbitals= 8.957638427840D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C10H10NCl Storage needed: 126526 in NPA, 167579 in NBO ( 104854960 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99888 -10.14429 2 C 1 S Val( 2S) 0.96002 -0.28906 3 C 1 S Ryd( 3S) 0.00090 1.49644 4 C 1 S Ryd( 4S) 0.00003 4.31026 5 C 1 px Val( 2p) 1.04211 -0.14314 6 C 1 px Ryd( 3p) 0.00519 0.70292 7 C 1 py Val( 2p) 1.01869 -0.16296 8 C 1 py Ryd( 3p) 0.00745 0.86193 9 C 1 pz Val( 2p) 1.01649 -0.16383 10 C 1 pz Ryd( 3p) 0.00514 0.77463 11 C 1 dxy Ryd( 3d) 0.00099 2.06945 12 C 1 dxz Ryd( 3d) 0.00119 1.96101 13 C 1 dyz Ryd( 3d) 0.00173 2.02343 14 C 1 dx2y2 Ryd( 3d) 0.00123 2.23727 15 C 1 dz2 Ryd( 3d) 0.00113 2.20221 16 C 2 S Cor( 1S) 1.99932 -10.06421 17 C 2 S Val( 2S) 1.09921 -0.27650 18 C 2 S Ryd( 3S) 0.00074 1.28288 19 C 2 S Ryd( 4S) 0.00002 4.20003 20 C 2 px Val( 2p) 1.23858 -0.10489 21 C 2 px Ryd( 3p) 0.00227 0.68706 22 C 2 py Val( 2p) 1.24359 -0.10469 23 C 2 py Ryd( 3p) 0.00273 0.67954 24 C 2 pz Val( 2p) 1.07826 -0.10057 25 C 2 pz Ryd( 3p) 0.00187 0.54871 26 C 2 dxy Ryd( 3d) 0.00042 1.94531 27 C 2 dxz Ryd( 3d) 0.00042 1.95108 28 C 2 dyz Ryd( 3d) 0.00072 2.07174 29 C 2 dx2y2 Ryd( 3d) 0.00106 2.17324 30 C 2 dz2 Ryd( 3d) 0.00068 2.14667 31 H 3 S Val( 1S) 0.75805 0.07604 32 H 3 S Ryd( 2S) 0.00093 0.67650 33 H 4 S Val( 1S) 0.75425 0.07815 34 H 4 S Ryd( 2S) 0.00116 0.64256 35 H 5 S Val( 1S) 0.75702 0.07117 36 H 5 S Ryd( 2S) 0.00086 0.64251 37 C 6 S Cor( 1S) 1.99934 -10.06330 38 C 6 S Val( 2S) 1.09642 -0.27870 39 C 6 S Ryd( 3S) 0.00074 1.34686 40 C 6 S Ryd( 4S) 0.00002 4.19763 41 C 6 px Val( 2p) 1.25159 -0.11066 42 C 6 px Ryd( 3p) 0.00326 0.81861 43 C 6 py Val( 2p) 1.08166 -0.10356 44 C 6 py Ryd( 3p) 0.00200 0.54659 45 C 6 pz Val( 2p) 1.24573 -0.10827 46 C 6 pz Ryd( 3p) 0.00258 0.67487 47 C 6 dxy Ryd( 3d) 0.00043 1.96307 48 C 6 dxz Ryd( 3d) 0.00046 1.94217 49 C 6 dyz Ryd( 3d) 0.00075 2.04897 50 C 6 dx2y2 Ryd( 3d) 0.00086 2.18436 51 C 6 dz2 Ryd( 3d) 0.00083 2.13219 52 H 7 S Val( 1S) 0.75250 0.07389 53 H 7 S Ryd( 2S) 0.00120 0.67841 54 H 8 S Val( 1S) 0.76199 0.06063 55 H 8 S Ryd( 2S) 0.00097 0.69566 56 H 9 S Val( 1S) 0.74720 0.08320 57 H 9 S Ryd( 2S) 0.00103 0.63549 58 C 10 S Cor( 1S) 1.99899 -10.08338 59 C 10 S Val( 2S) 0.88945 -0.18206 60 C 10 S Ryd( 3S) 0.00158 1.04302 61 C 10 S Ryd( 4S) 0.00004 4.26311 62 C 10 px Val( 2p) 1.05514 -0.08338 63 C 10 px Ryd( 3p) 0.00520 1.15413 64 C 10 py Val( 2p) 1.08915 -0.08438 65 C 10 py Ryd( 3p) 0.00482 0.95780 66 C 10 pz Val( 2p) 0.98193 -0.12481 67 C 10 pz Ryd( 3p) 0.00313 0.72027 68 C 10 dxy Ryd( 3d) 0.00075 2.41361 69 C 10 dxz Ryd( 3d) 0.00050 1.93732 70 C 10 dyz Ryd( 3d) 0.00054 1.96338 71 C 10 dx2y2 Ryd( 3d) 0.00073 2.33995 72 C 10 dz2 Ryd( 3d) 0.00042 2.22869 73 C 11 S Cor( 1S) 1.99906 -10.07945 74 C 11 S Val( 2S) 0.96492 -0.20208 75 C 11 S Ryd( 3S) 0.00063 1.10900 76 C 11 S Ryd( 4S) 0.00004 4.09683 77 C 11 px Val( 2p) 1.09286 -0.07175 78 C 11 px Ryd( 3p) 0.00421 0.86634 79 C 11 py Val( 2p) 1.15132 -0.07786 80 C 11 py Ryd( 3p) 0.00472 0.95102 81 C 11 pz Val( 2p) 0.99299 -0.12756 82 C 11 pz Ryd( 3p) 0.00065 0.63974 83 C 11 dxy Ryd( 3d) 0.00082 2.30677 84 C 11 dxz Ryd( 3d) 0.00046 1.88137 85 C 11 dyz Ryd( 3d) 0.00040 1.89629 86 C 11 dx2y2 Ryd( 3d) 0.00064 2.37085 87 C 11 dz2 Ryd( 3d) 0.00042 2.22459 88 C 12 S Cor( 1S) 1.99907 -10.08805 89 C 12 S Val( 2S) 0.96979 -0.20784 90 C 12 S Ryd( 3S) 0.00061 1.17213 91 C 12 S Ryd( 4S) 0.00003 4.02363 92 C 12 px Val( 2p) 1.07938 -0.07039 93 C 12 px Ryd( 3p) 0.00369 0.78950 94 C 12 py Val( 2p) 1.15512 -0.08419 95 C 12 py Ryd( 3p) 0.00485 0.99193 96 C 12 pz Val( 2p) 0.97242 -0.12865 97 C 12 pz Ryd( 3p) 0.00064 0.61479 98 C 12 dxy Ryd( 3d) 0.00084 2.30446 99 C 12 dxz Ryd( 3d) 0.00051 1.89324 100 C 12 dyz Ryd( 3d) 0.00037 1.87402 101 C 12 dx2y2 Ryd( 3d) 0.00061 2.34848 102 C 12 dz2 Ryd( 3d) 0.00043 2.22142 103 C 13 S Cor( 1S) 1.99884 -10.12157 104 C 13 S Val( 2S) 0.92002 -0.20301 105 C 13 S Ryd( 3S) 0.00068 1.14931 106 C 13 S Ryd( 4S) 0.00003 4.01332 107 C 13 px Val( 2p) 1.04133 -0.09621 108 C 13 px Ryd( 3p) 0.00581 1.16050 109 C 13 py Val( 2p) 1.10527 -0.09724 110 C 13 py Ryd( 3p) 0.00281 0.91947 111 C 13 pz Val( 2p) 1.07481 -0.14022 112 C 13 pz Ryd( 3p) 0.00058 0.69261 113 C 13 dxy Ryd( 3d) 0.00071 2.39570 114 C 13 dxz Ryd( 3d) 0.00039 1.87010 115 C 13 dyz Ryd( 3d) 0.00057 1.94492 116 C 13 dx2y2 Ryd( 3d) 0.00097 2.39751 117 C 13 dz2 Ryd( 3d) 0.00041 2.25957 118 C 14 S Cor( 1S) 1.99907 -10.08798 119 C 14 S Val( 2S) 0.96819 -0.20683 120 C 14 S Ryd( 3S) 0.00064 1.19523 121 C 14 S Ryd( 4S) 0.00003 4.01005 122 C 14 px Val( 2p) 1.09025 -0.07087 123 C 14 px Ryd( 3p) 0.00374 0.81856 124 C 14 py Val( 2p) 1.14054 -0.08301 125 C 14 py Ryd( 3p) 0.00479 0.95373 126 C 14 pz Val( 2p) 0.97410 -0.12943 127 C 14 pz Ryd( 3p) 0.00066 0.62069 128 C 14 dxy Ryd( 3d) 0.00085 2.30966 129 C 14 dxz Ryd( 3d) 0.00049 1.87967 130 C 14 dyz Ryd( 3d) 0.00040 1.88319 131 C 14 dx2y2 Ryd( 3d) 0.00059 2.35040 132 C 14 dz2 Ryd( 3d) 0.00041 2.22669 133 C 15 S Cor( 1S) 1.99906 -10.07901 134 C 15 S Val( 2S) 0.96237 -0.20207 135 C 15 S Ryd( 3S) 0.00060 1.10141 136 C 15 S Ryd( 4S) 0.00004 4.10191 137 C 15 px Val( 2p) 1.08544 -0.07301 138 C 15 px Ryd( 3p) 0.00359 0.92994 139 C 15 py Val( 2p) 1.16574 -0.08218 140 C 15 py Ryd( 3p) 0.00468 0.98589 141 C 15 pz Val( 2p) 1.00496 -0.12975 142 C 15 pz Ryd( 3p) 0.00058 0.63006 143 C 15 dxy Ryd( 3d) 0.00080 2.32339 144 C 15 dxz Ryd( 3d) 0.00045 1.89418 145 C 15 dyz Ryd( 3d) 0.00036 1.88524 146 C 15 dx2y2 Ryd( 3d) 0.00068 2.37453 147 C 15 dz2 Ryd( 3d) 0.00044 2.22225 148 H 16 S Val( 1S) 0.74955 0.06928 149 H 16 S Ryd( 2S) 0.00087 0.63760 150 H 17 S Val( 1S) 0.74195 0.07689 151 H 17 S Ryd( 2S) 0.00067 0.54437 152 C 18 S Cor( 1S) 1.99939 -10.12200 153 C 18 S Val( 2S) 0.87347 -0.17880 154 C 18 S Ryd( 3S) 0.00858 1.03482 155 C 18 S Ryd( 4S) 0.00021 3.72545 156 C 18 px Val( 2p) 0.96971 0.05557 157 C 18 px Ryd( 3p) 0.01790 0.75495 158 C 18 py Val( 2p) 0.91908 -0.10298 159 C 18 py Ryd( 3p) 0.00329 0.64803 160 C 18 pz Val( 2p) 0.91976 -0.10191 161 C 18 pz Ryd( 3p) 0.00035 0.60591 162 C 18 dxy Ryd( 3d) 0.00079 2.38625 163 C 18 dxz Ryd( 3d) 0.00101 2.31265 164 C 18 dyz Ryd( 3d) 0.00001 1.74387 165 C 18 dx2y2 Ryd( 3d) 0.00055 2.71721 166 C 18 dz2 Ryd( 3d) 0.00019 2.07427 167 N 19 S Cor( 1S) 1.99966 -14.09558 168 N 19 S Val( 2S) 1.60969 -0.59650 169 N 19 S Ryd( 3S) 0.00395 1.80490 170 N 19 S Ryd( 4S) 0.00001 3.90024 171 N 19 px Val( 2p) 1.50558 -0.18371 172 N 19 px Ryd( 3p) 0.00207 0.79200 173 N 19 py Val( 2p) 1.07863 -0.14635 174 N 19 py Ryd( 3p) 0.00023 0.81572 175 N 19 pz Val( 2p) 1.10267 -0.14698 176 N 19 pz Ryd( 3p) 0.00034 0.79472 177 N 19 dxy Ryd( 3d) 0.00396 1.91232 178 N 19 dxz Ryd( 3d) 0.00404 1.85841 179 N 19 dyz Ryd( 3d) 0.00002 1.74693 180 N 19 dx2y2 Ryd( 3d) 0.00369 2.32818 181 N 19 dz2 Ryd( 3d) 0.00125 1.94109 182 H 20 S Val( 1S) 0.74118 0.07836 183 H 20 S Ryd( 2S) 0.00066 0.54551 184 H 21 S Val( 1S) 0.74562 0.07621 185 H 21 S Ryd( 2S) 0.00110 0.58843 186 Cl 22 S Cor( 1S) 2.00000 -100.09126 187 Cl 22 S Cor( 2S) 1.99977 -10.56729 188 Cl 22 S Val( 3S) 1.82915 -1.01020 189 Cl 22 S Ryd( 4S) 0.00299 0.56388 190 Cl 22 S Ryd( 5S) 0.00001 4.26731 191 Cl 22 px Cor( 2p) 1.99997 -7.21027 192 Cl 22 px Val( 3p) 1.84653 -0.31006 193 Cl 22 px Ryd( 4p) 0.00207 0.51257 194 Cl 22 py Cor( 2p) 1.99995 -7.21208 195 Cl 22 py Val( 3p) 1.67367 -0.29831 196 Cl 22 py Ryd( 4p) 0.00273 0.50310 197 Cl 22 pz Cor( 2p) 1.99995 -7.21219 198 Cl 22 pz Val( 3p) 1.66274 -0.29721 199 Cl 22 pz Ryd( 4p) 0.00271 0.48962 200 Cl 22 dxy Ryd( 3d) 0.00146 1.00263 201 Cl 22 dxz Ryd( 3d) 0.00152 1.00000 202 Cl 22 dyz Ryd( 3d) 0.00297 1.06252 203 Cl 22 dx2y2 Ryd( 3d) 0.00122 0.96447 204 Cl 22 dz2 Ryd( 3d) 0.00137 1.02950 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 -0.06119 1.99888 4.03731 0.02500 6.06119 C 2 -0.66989 1.99932 4.65965 0.01092 6.66989 H 3 0.24102 0.00000 0.75805 0.00093 0.75898 H 4 0.24459 0.00000 0.75425 0.00116 0.75541 H 5 0.24212 0.00000 0.75702 0.00086 0.75788 C 6 -0.68666 1.99934 4.67539 0.01193 6.68666 H 7 0.24630 0.00000 0.75250 0.00120 0.75370 H 8 0.23704 0.00000 0.76199 0.00097 0.76296 H 9 0.25177 0.00000 0.74720 0.00103 0.74823 C 10 -0.03238 1.99899 4.01567 0.01771 6.03238 C 11 -0.21412 1.99906 4.20209 0.01297 6.21412 C 12 -0.18836 1.99907 4.17671 0.01258 6.18836 C 13 -0.15324 1.99884 4.14143 0.01297 6.15324 C 14 -0.18477 1.99907 4.17308 0.01261 6.18477 C 15 -0.22977 1.99906 4.21850 0.01221 6.22977 H 16 0.24958 0.00000 0.74955 0.00087 0.75042 H 17 0.25738 0.00000 0.74195 0.00067 0.74262 C 18 0.28571 1.99939 3.68203 0.03287 5.71429 N 19 -0.31578 1.99966 5.29657 0.01955 7.31578 H 20 0.25816 0.00000 0.74118 0.00066 0.74184 H 21 0.25328 0.00000 0.74562 0.00110 0.74672 Cl 22 -0.03079 9.99965 7.01209 0.01904 17.03079 ======================================================================= * Total * 0.00000 31.99034 61.79985 0.20981 94.00000 Natural Population -------------------------------------------------------- Core 31.99034 ( 99.9698% of 32) Valence 61.79985 ( 99.6772% of 62) Natural Minimal Basis 93.79019 ( 99.7768% of 94) Natural Rydberg Basis 0.20981 ( 0.2232% of 94) -------------------------------------------------------- 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( 3.56)3p( 0.01) H 3 1S( 0.76) H 4 1S( 0.75) H 5 1S( 0.76) C 6 [core]2S( 1.10)2p( 3.58)3p( 0.01) H 7 1S( 0.75) H 8 1S( 0.76) H 9 1S( 0.75) C 10 [core]2S( 0.89)2p( 3.13)3p( 0.01) C 11 [core]2S( 0.96)2p( 3.24)3p( 0.01) C 12 [core]2S( 0.97)2p( 3.21)3p( 0.01) C 13 [core]2S( 0.92)2p( 3.22)3p( 0.01) C 14 [core]2S( 0.97)2p( 3.20)3p( 0.01) C 15 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 16 1S( 0.75) H 17 1S( 0.74) C 18 [core]2S( 0.87)2p( 2.81)3S( 0.01)3p( 0.02) N 19 [core]2S( 1.61)2p( 3.69)3d( 0.01) H 20 1S( 0.74) H 21 1S( 0.75) Cl 22 [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 90.51168 3.48832 16 24 0 7 3 3 0.46 2(2) 1.90 90.51168 3.48832 16 24 0 7 3 3 0.46 3(1) 1.80 90.51168 3.48832 16 24 0 7 3 3 0.46 4(2) 1.80 90.51168 3.48832 16 24 0 7 3 3 0.46 5(1) 1.70 90.51168 3.48832 16 24 0 7 3 3 0.46 6(2) 1.70 90.51168 3.48832 16 24 0 7 3 3 0.46 7(1) 1.60 92.41539 1.58461 16 27 0 4 0 3 0.44 8(2) 1.60 91.83339 2.16661 16 26 0 5 1 3 0.41 9(3) 1.60 92.41539 1.58461 16 27 0 4 0 3 0.44 10(4) 1.60 92.37880 1.62120 16 27 0 4 0 3 0.46 11(5) 1.60 91.83339 2.16661 16 26 0 5 1 3 0.41 12(6) 1.60 92.41539 1.58461 16 27 0 4 0 3 0.44 13(7) 1.60 92.37880 1.62120 16 27 0 4 0 3 0.46 14(8) 1.60 91.83339 2.16661 16 26 0 5 1 3 0.41 15(9) 1.60 92.41539 1.58461 16 27 0 4 0 3 0.44 16(1) 1.50 92.41539 1.58461 16 27 0 4 0 3 0.44 17(2) 1.50 91.83339 2.16661 16 26 0 5 1 3 0.41 18(3) 1.50 92.41539 1.58461 16 27 0 4 0 3 0.44 19(4) 1.50 92.37880 1.62120 16 27 0 4 0 3 0.46 20(5) 1.50 91.83339 2.16661 16 26 0 5 1 3 0.41 21(6) 1.50 92.41539 1.58461 16 27 0 4 0 3 0.44 22(7) 1.50 92.37880 1.62120 16 27 0 4 0 3 0.46 23(8) 1.50 91.83339 2.16661 16 26 0 5 1 3 0.41 24(9) 1.50 92.41539 1.58461 16 27 0 4 0 3 0.44 25(1) 1.60 92.41539 1.58461 16 27 0 4 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 13 -------------------------------------------------------- Core 31.99034 ( 99.970% of 32) Valence Lewis 60.42505 ( 97.460% of 62) ================== ============================ Total Lewis 92.41539 ( 98.314% of 94) ----------------------------------------------------- Valence non-Lewis 1.44733 ( 1.540% of 94) Rydberg non-Lewis 0.13728 ( 0.146% of 94) ================== ============================ Total non-Lewis 1.58461 ( 1.686% of 94) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97684) BD ( 1) C 1 - C 2 ( 52.49%) 0.7245* C 1 s( 27.37%)p 2.65( 72.59%)d 0.00( 0.04%) 0.0001 0.5231 -0.0045 0.0014 0.2771 0.0127 -0.2340 -0.0042 0.7708 0.0044 -0.0040 0.0092 -0.0095 -0.0001 0.0143 ( 47.51%) 0.6893* C 2 s( 26.86%)p 2.72( 73.10%)d 0.00( 0.04%) 0.0005 0.5182 -0.0069 0.0030 -0.2548 0.0063 0.1959 -0.0059 -0.7922 -0.0072 -0.0023 0.0102 -0.0073 0.0008 0.0164 2. (1.98300) BD ( 1) C 1 - C 6 ( 52.19%) 0.7224* C 1 s( 27.50%)p 2.63( 72.46%)d 0.00( 0.04%) 0.0000 0.5244 -0.0049 0.0012 0.2748 0.0118 0.7751 -0.0047 -0.2194 -0.0085 0.0098 -0.0040 -0.0090 -0.0125 -0.0075 ( 47.81%) 0.6915* C 6 s( 26.79%)p 2.73( 73.17%)d 0.00( 0.04%) 0.0004 0.5175 -0.0079 0.0028 -0.2543 0.0118 -0.7963 -0.0119 0.1807 -0.0042 0.0101 -0.0022 -0.0069 -0.0135 -0.0095 3. (1.97367) BD ( 1) C 1 - C 10 ( 50.40%) 0.7099* C 1 s( 27.06%)p 2.69( 72.89%)d 0.00( 0.06%) 0.0002 0.5202 -0.0048 0.0002 -0.8479 -0.0025 -0.0709 -0.0038 -0.0695 -0.0086 0.0039 0.0045 0.0015 0.0200 -0.0115 ( 49.60%) 0.7043* C 10 s( 31.13%)p 2.21( 68.83%)d 0.00( 0.04%) 0.0000 0.5579 0.0052 -0.0011 0.8281 -0.0218 0.0359 -0.0009 0.0282 -0.0082 0.0013 0.0008 -0.0004 0.0156 -0.0113 4. (1.97957) BD ( 1) C 1 -Cl 22 ( 45.39%) 0.6737* C 1 s( 18.09%)p 4.52( 81.72%)d 0.01( 0.19%) -0.0000 0.4249 0.0182 -0.0032 0.3573 0.0040 -0.5814 0.0091 -0.5928 0.0005 -0.0185 -0.0189 0.0331 -0.0099 0.0064 ( 54.61%) 0.7390*Cl 22 s( 18.60%)p 4.35( 80.96%)d 0.02( 0.44%) 0.0000 0.0003 0.4286 -0.0477 0.0004 -0.0001 -0.3614 0.0201 0.0001 0.5751 -0.0336 0.0001 0.5879 -0.0335 -0.0293 -0.0304 0.0486 -0.0141 0.0099 5. (1.98858) BD ( 1) C 2 - H 3 ( 62.07%) 0.7878* C 2 s( 24.35%)p 3.11( 75.59%)d 0.00( 0.06%) -0.0000 0.4934 0.0002 -0.0007 -0.2545 0.0119 -0.8054 0.0036 0.2051 0.0168 0.0130 -0.0030 -0.0075 -0.0165 -0.0110 ( 37.93%) 0.6159* H 3 s(100.00%) 1.0000 0.0006 6. (1.98771) BD ( 1) C 2 - H 4 ( 62.27%) 0.7891* C 2 s( 24.26%)p 3.12( 75.68%)d 0.00( 0.06%) -0.0001 0.4925 0.0008 -0.0008 0.8671 -0.0039 0.0414 -0.0078 0.0531 0.0176 0.0028 0.0008 0.0003 0.0213 -0.0125 ( 37.73%) 0.6143* H 4 s(100.00%) 1.0000 0.0013 7. (1.98185) BD ( 1) C 2 - H 5 ( 62.06%) 0.7878* C 2 s( 24.47%)p 3.08( 75.46%)d 0.00( 0.06%) -0.0002 0.4947 0.0021 -0.0007 -0.3427 0.0086 0.5570 -0.0097 0.5714 0.0167 -0.0122 -0.0114 0.0182 -0.0058 0.0020 ( 37.94%) 0.6160* H 5 s(100.00%) 1.0000 0.0008 8. (1.98877) BD ( 1) C 6 - H 7 ( 62.36%) 0.7897* C 6 s( 24.23%)p 3.13( 75.71%)d 0.00( 0.06%) -0.0000 0.4922 0.0029 -0.0007 -0.2588 0.0218 0.2208 0.0144 -0.8004 -0.0002 -0.0037 0.0134 -0.0085 0.0014 0.0191 ( 37.64%) 0.6135* H 7 s(100.00%) 1.0000 0.0011 9. (1.98155) BD ( 1) C 6 - H 8 ( 61.82%) 0.7863* C 6 s( 24.33%)p 3.11( 75.60%)d 0.00( 0.07%) -0.0002 0.4933 0.0043 -0.0006 -0.3438 0.0196 0.5593 0.0190 0.5694 -0.0037 -0.0116 -0.0128 0.0180 -0.0040 0.0046 ( 38.18%) 0.6179* H 8 s(100.00%) 1.0000 0.0011 10. (1.98894) BD ( 1) C 6 - H 9 ( 62.63%) 0.7914* C 6 s( 24.56%)p 3.07( 75.38%)d 0.00( 0.06%) -0.0000 0.4956 -0.0031 -0.0007 0.8653 -0.0072 0.0542 0.0192 0.0398 -0.0086 0.0012 0.0028 0.0006 0.0211 -0.0120 ( 37.37%) 0.6113* H 9 s(100.00%) 1.0000 0.0010 11. (1.97870) BD ( 1) C 10 - C 11 ( 51.07%) 0.7147* C 10 s( 34.30%)p 1.91( 65.66%)d 0.00( 0.04%) -0.0002 0.5856 -0.0044 0.0005 -0.3679 0.0015 -0.7113 -0.0109 0.1237 0.0006 0.0134 -0.0025 -0.0049 -0.0086 -0.0102 ( 48.93%) 0.6995* C 11 s( 34.61%)p 1.89( 65.34%)d 0.00( 0.04%) -0.0000 0.5883 -0.0046 0.0020 0.3877 0.0183 0.6996 -0.0020 -0.1157 0.0002 0.0130 -0.0017 -0.0051 -0.0103 -0.0111 12. (1.97677) BD ( 1) C 10 - C 15 ( 50.92%) 0.7136* C 10 s( 34.52%)p 1.90( 65.44%)d 0.00( 0.04%) -0.0003 0.5876 -0.0048 0.0008 -0.4195 -0.0001 0.6729 0.0102 -0.1597 -0.0014 -0.0144 0.0037 -0.0053 -0.0063 -0.0098 ( 49.08%) 0.7006* C 15 s( 34.35%)p 1.91( 65.61%)d 0.00( 0.04%) -0.0000 0.5861 -0.0043 0.0020 0.4431 0.0164 -0.6606 0.0012 0.1521 0.0006 -0.0139 0.0037 -0.0062 -0.0073 -0.0104 13. (1.64370) BD ( 2) C 10 - C 15 ( 49.14%) 0.7010* C 10 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0058 0.0044 -0.0001 -0.0459 -0.0013 0.1986 0.0004 0.9788 -0.0002 -0.0035 -0.0156 0.0095 -0.0012 -0.0045 ( 50.86%) 0.7132* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 0.0009 0.0001 -0.0496 -0.0001 0.1927 -0.0002 0.9798 -0.0036 0.0010 0.0003 -0.0175 0.0038 0.0068 14. (1.97890) BD ( 1) C 11 - C 12 ( 49.97%) 0.7069* C 11 s( 34.63%)p 1.89( 65.33%)d 0.00( 0.04%) -0.0000 0.5884 -0.0106 0.0001 -0.8050 -0.0111 -0.0539 -0.0332 -0.0330 0.0061 -0.0008 0.0020 -0.0006 0.0168 -0.0110 ( 50.03%) 0.7073* C 12 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) -0.0001 0.5931 -0.0075 0.0006 0.8025 0.0138 0.0307 -0.0322 0.0402 0.0068 0.0041 0.0013 -0.0004 0.0160 -0.0111 15. (1.65696) BD ( 2) C 11 - C 12 ( 50.68%) 0.7119* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0028 0.0024 0.0005 -0.0552 -0.0012 0.1948 -0.0012 0.9791 -0.0057 -0.0037 -0.0165 0.0087 -0.0007 -0.0043 ( 49.32%) 0.7022* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0009 0.0008 0.0002 -0.0559 0.0003 0.1944 -0.0017 0.9791 -0.0085 0.0027 0.0166 0.0105 -0.0031 -0.0018 16. (1.98194) BD ( 1) C 11 - H 21 ( 62.73%) 0.7920* C 11 s( 30.71%)p 2.25( 69.24%)d 0.00( 0.05%) 0.0004 -0.5540 -0.0118 0.0015 -0.4439 0.0147 0.6846 -0.0039 -0.1628 0.0040 0.0173 -0.0045 0.0069 0.0075 0.0111 ( 37.27%) 0.6105* H 21 s(100.00%) -1.0000 -0.0020 17. (1.97626) BD ( 1) C 12 - C 13 ( 48.41%) 0.6958* C 12 s( 34.27%)p 1.92( 65.69%)d 0.00( 0.05%) 0.0001 0.5853 -0.0096 0.0005 -0.4496 -0.0281 0.6556 -0.0043 -0.1553 -0.0007 -0.0155 0.0037 -0.0061 -0.0071 -0.0106 ( 51.59%) 0.7183* C 13 s( 36.42%)p 1.75( 63.55%)d 0.00( 0.04%) -0.0003 0.6034 -0.0034 0.0004 0.3954 -0.0125 -0.6741 -0.0163 0.1560 0.0024 -0.0129 0.0032 -0.0058 -0.0074 -0.0096 18. (1.98310) BD ( 1) C 12 - H 20 ( 62.92%) 0.7933* C 12 s( 30.52%)p 2.28( 69.43%)d 0.00( 0.05%) 0.0003 -0.5523 -0.0128 0.0008 0.3861 -0.0098 0.7279 -0.0099 -0.1230 0.0017 -0.0163 0.0027 0.0053 0.0102 0.0116 ( 37.08%) 0.6089* H 20 s(100.00%) -1.0000 -0.0012 19. (1.97620) BD ( 1) C 13 - C 14 ( 51.56%) 0.7181* C 13 s( 36.41%)p 1.75( 63.55%)d 0.00( 0.04%) -0.0003 0.6034 -0.0034 0.0004 0.3390 -0.0139 0.7109 0.0149 -0.1215 -0.0038 0.0117 -0.0018 -0.0048 -0.0096 -0.0100 ( 48.44%) 0.6960* C 14 s( 34.26%)p 1.92( 65.69%)d 0.00( 0.04%) 0.0001 0.5853 -0.0093 0.0005 -0.3951 -0.0281 -0.6975 0.0017 0.1162 -0.0020 0.0142 -0.0023 -0.0051 -0.0098 -0.0110 20. (1.66268) BD ( 2) C 13 - C 14 ( 54.20%) 0.7362* C 13 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0001 0.0004 0.0001 -0.0556 -0.0002 0.1939 0.0002 0.9793 0.0012 0.0012 0.0090 0.0095 -0.0025 -0.0024 ( 45.80%) 0.6768* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0019 0.0004 0.0001 -0.0579 0.0003 0.1944 -0.0008 0.9790 -0.0037 0.0010 -0.0008 -0.0192 0.0039 0.0070 21. (1.98653) BD ( 1) C 13 - C 18 ( 50.16%) 0.7082* C 13 s( 27.14%)p 2.68( 72.80%)d 0.00( 0.06%) -0.0002 0.5209 0.0062 -0.0009 -0.8510 0.0200 -0.0427 0.0010 -0.0398 0.0009 0.0021 0.0019 -0.0000 0.0208 -0.0123 ( 49.84%) 0.7060* C 18 s( 52.26%)p 0.91( 47.70%)d 0.00( 0.04%) 0.0000 0.7213 0.0479 0.0022 0.6889 -0.0141 0.0343 -0.0008 0.0319 -0.0007 0.0017 0.0016 0.0002 0.0169 -0.0095 22. (1.97848) BD ( 1) C 14 - C 15 ( 49.92%) 0.7065* C 14 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0001 0.5933 -0.0080 0.0005 0.8014 0.0113 0.0500 0.0329 0.0386 -0.0060 -0.0007 0.0024 -0.0006 0.0165 -0.0111 ( 50.08%) 0.7077* C 15 s( 34.67%)p 1.88( 65.29%)d 0.00( 0.04%) -0.0000 0.5887 -0.0105 0.0001 -0.8060 -0.0137 -0.0269 0.0311 -0.0358 -0.0071 0.0038 0.0010 -0.0004 0.0163 -0.0111 23. (1.98300) BD ( 1) C 14 - H 17 ( 62.88%) 0.7930* C 14 s( 30.49%)p 2.28( 69.46%)d 0.00( 0.05%) -0.0003 0.5520 0.0130 -0.0008 -0.4434 0.0101 0.6868 -0.0093 -0.1615 0.0023 -0.0176 0.0042 -0.0065 -0.0073 -0.0110 ( 37.12%) 0.6092* H 17 s(100.00%) 1.0000 0.0012 24. (1.98110) BD ( 1) C 15 - H 16 ( 62.54%) 0.7908* C 15 s( 30.92%)p 2.23( 69.02%)d 0.00( 0.06%) -0.0004 0.5560 0.0113 -0.0016 0.3875 -0.0199 0.7242 -0.0039 -0.1231 -0.0006 0.0162 -0.0025 -0.0053 -0.0108 -0.0119 ( 37.46%) 0.6121* H 16 s(100.00%) 1.0000 0.0010 25. (1.99775) BD ( 1) C 18 - N 19 ( 42.20%) 0.6496* C 18 s( 47.90%)p 1.09( 52.07%)d 0.00( 0.03%) -0.0002 0.6897 -0.0572 -0.0044 -0.7167 -0.0679 -0.0366 -0.0034 -0.0334 -0.0032 0.0014 0.0014 -0.0002 0.0139 -0.0088 ( 57.80%) 0.7603* N 19 s( 44.11%)p 1.26( 55.56%)d 0.01( 0.34%) 0.0000 0.6629 -0.0404 0.0009 0.7436 0.0115 0.0363 0.0006 0.0344 0.0005 0.0050 0.0047 0.0001 0.0498 -0.0290 26. (1.99081) BD ( 2) C 18 - N 19 ( 45.94%) 0.6778* C 18 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0006 0.0000 0.0000 -0.0403 0.0009 0.9792 -0.0223 -0.1961 0.0045 -0.0249 0.0050 -0.0009 0.0023 0.0004 ( 54.06%) 0.7353* N 19 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) -0.0000 0.0004 -0.0000 -0.0000 -0.0391 -0.0005 0.9779 0.0131 -0.1958 -0.0026 0.0590 -0.0120 0.0022 -0.0053 -0.0010 27. (1.97135) BD ( 3) C 18 - N 19 ( 45.12%) 0.6717* C 18 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0003 0.0002 0.0000 -0.0553 0.0006 0.1938 -0.0019 0.9791 -0.0097 -0.0050 -0.0254 -0.0015 0.0017 -0.0020 ( 54.88%) 0.7408* N 19 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) -0.0000 0.0000 -0.0000 -0.0000 -0.0547 -0.0006 0.1936 0.0022 0.9776 0.0110 0.0115 0.0588 0.0035 -0.0039 0.0048 28. (1.99888) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 29. (1.99932) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0005 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 30. (1.99934) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 0.0004 0.0000 0.0000 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 -0.0002 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 33. (1.99907) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 34. (1.99884) CR ( 1) C 13 s(100.00%) 1.0000 0.0005 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 35. (1.99907) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 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 0.0001 -0.0000 0.0003 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 37. (1.99939) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 38. (1.99966) CR ( 1) N 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 -0.0005 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 39. (2.00000) CR ( 1)Cl 22 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 40. (1.99977) CR ( 2)Cl 22 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 41. (1.99997) CR ( 3)Cl 22 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 42. (1.99995) CR ( 4)Cl 22 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 43. (1.99995) CR ( 5)Cl 22 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 44. (1.96872) LP ( 1) N 19 s( 55.96%)p 0.79( 43.99%)d 0.00( 0.05%) -0.0007 0.7478 0.0202 -0.0005 -0.6612 0.0257 -0.0329 0.0013 -0.0305 0.0011 -0.0020 -0.0018 -0.0001 -0.0196 0.0112 45. (1.99235) LP ( 1)Cl 22 s( 81.33%)p 0.23( 18.66%)d 0.00( 0.01%) 0.0000 -0.0003 0.9017 0.0120 -0.0002 0.0001 0.1248 -0.0061 -0.0001 -0.2714 0.0089 -0.0001 -0.3117 0.0089 0.0044 0.0045 -0.0082 0.0024 -0.0022 46. (1.96702) LP ( 2)Cl 22 s( 0.12%)p99.99( 99.87%)d 0.14( 0.02%) 0.0000 -0.0000 0.0342 0.0009 -0.0001 -0.0000 0.2695 0.0033 0.0000 -0.6136 -0.0093 -0.0000 0.7411 0.0114 0.0061 -0.0019 0.0004 0.0036 0.0104 47. (1.96226) LP ( 3)Cl 22 s( 0.15%)p99.99( 99.83%)d 0.13( 0.02%) -0.0000 -0.0000 0.0385 0.0003 0.0001 -0.0000 0.8828 0.0132 -0.0000 0.4637 0.0082 -0.0000 0.0611 0.0002 0.0047 0.0085 0.0055 -0.0081 0.0006 48. (0.00788) RY*( 1) C 1 s( 0.96%)p99.24( 95.15%)d 4.05( 3.89%) -0.0000 0.0010 0.0974 0.0097 -0.0049 -0.0188 0.0086 0.9521 0.0125 -0.2109 -0.1086 0.0490 0.0629 -0.1008 -0.1028 49. (0.00555) RY*( 2) C 1 s( 1.06%)p84.81( 89.92%)d 8.50( 9.02%) -0.0000 -0.0053 0.1012 0.0180 -0.0155 0.7286 0.0040 0.1415 -0.0060 0.5900 0.1491 0.1409 0.1106 -0.1125 0.1523 50. (0.00522) RY*( 3) C 1 s( 3.82%)p24.25( 92.54%)d 0.96( 3.65%) -0.0000 0.0124 0.1938 0.0210 -0.0014 -0.6157 0.0159 0.1421 0.0048 0.7251 -0.0685 -0.1213 0.0461 0.0886 0.0841 51. (0.00094) RY*( 4) C 1 s( 7.15%)p 0.51( 3.64%)d12.48( 89.21%) -0.0000 -0.0082 0.2653 -0.0322 -0.0197 0.0910 0.0246 -0.0889 0.0316 -0.1351 -0.1919 -0.6301 0.6260 -0.1946 0.1687 52. (0.00065) RY*( 5) C 1 s( 0.03%)p99.99( 4.60%)d99.99( 95.38%) 0.0000 0.0010 0.0126 -0.0110 0.0010 -0.1416 -0.0023 -0.1416 0.0122 0.0755 0.0898 0.3967 0.4626 -0.4481 -0.6112 53. (0.00053) RY*( 6) C 1 s( 5.45%)p 0.18( 0.98%)d17.18( 93.58%) -0.0000 0.0012 0.2298 0.0407 -0.0127 0.0573 -0.0162 -0.0371 0.0013 0.0684 0.0151 -0.4072 -0.5994 -0.5722 -0.2884 54. (0.00048) RY*( 7) C 1 s( 0.97%)p 4.45( 4.33%)d97.33( 94.69%) 0.0000 -0.0023 0.0904 0.0393 0.0185 0.1872 -0.0032 0.0324 0.0084 0.0826 0.1048 -0.3329 0.0273 0.6137 -0.6692 55. (0.00037) RY*( 8) C 1 s( 4.84%)p 0.96( 4.64%)d18.69( 90.52%) 0.0000 0.0031 0.2175 0.0334 0.0047 -0.1476 -0.0111 0.0640 0.0014 -0.1426 0.9330 -0.0808 0.0693 -0.0134 0.1526 56. (0.00021) RY*( 9) C 1 s( 76.21%)p 0.06( 4.51%)d 0.25( 19.29%) -0.0000 -0.0010 0.8689 0.0841 -0.0003 0.0305 0.0096 -0.1366 0.0013 -0.1594 -0.1834 0.3534 -0.0852 0.1591 0.0425 57. (0.00001) RY*(10) C 1 s( 99.50%)p 0.00( 0.04%)d 0.00( 0.46%) 58. (0.00284) RY*( 1) C 2 s( 0.62%)p99.99( 95.86%)d 5.70( 3.52%) 0.0000 -0.0061 0.0780 0.0069 0.0035 0.3258 -0.0128 -0.8770 0.0031 -0.2883 0.0022 -0.0147 0.1558 0.0436 0.0939 59. (0.00229) RY*( 2) C 2 s( 0.45%)p99.99( 91.14%)d18.73( 8.41%) -0.0000 0.0002 0.0670 -0.0016 -0.0178 -0.8369 -0.0086 -0.3721 -0.0028 0.2686 -0.0254 0.1760 0.1154 0.1904 -0.0539 60. (0.00100) RY*( 3) C 2 s( 62.95%)p 0.56( 34.99%)d 0.03( 2.06%) -0.0000 -0.0128 0.7933 0.0049 -0.0023 0.2399 0.0057 -0.0381 -0.0134 0.5391 0.0288 0.0544 -0.1239 -0.0224 0.0315 61. (0.00017) RY*( 4) C 2 s( 13.87%)p 2.96( 41.04%)d 3.25( 45.09%) 0.0000 0.0176 0.3704 0.0337 -0.0058 -0.1479 0.0073 0.0838 0.0227 -0.6172 0.1330 0.3983 -0.4829 0.1625 -0.1224 62. (0.00013) RY*( 5) C 2 s( 15.79%)p 1.43( 22.60%)d 3.90( 61.61%) -0.0000 0.0124 0.3694 0.1458 0.0156 -0.3150 -0.0056 0.1015 -0.0016 -0.3410 0.0664 -0.4741 0.2295 -0.4089 0.4087 63. (0.00008) RY*( 6) C 2 s( 9.06%)p 1.17( 10.59%)d 8.87( 80.35%) 64. (0.00002) RY*( 7) C 2 s( 1.75%)p 0.64( 1.11%)d55.39( 97.13%) 65. (0.00000) RY*( 8) C 2 s( 94.69%)p 0.02( 1.71%)d 0.04( 3.60%) 66. (0.00001) RY*( 9) C 2 s( 0.89%)p 1.17( 1.03%)d99.99( 98.08%) 67. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 68. (0.00093) RY*( 1) H 3 s(100.00%) -0.0006 1.0000 69. (0.00116) RY*( 1) H 4 s(100.00%) -0.0013 1.0000 70. (0.00086) RY*( 1) H 5 s(100.00%) -0.0008 1.0000 71. (0.00271) RY*( 1) C 6 s( 1.05%)p88.74( 92.79%)d 5.89( 6.16%) 0.0000 -0.0003 0.1022 0.0044 -0.0113 -0.2336 0.0036 -0.0986 -0.0088 -0.9292 0.0786 -0.0124 0.1890 0.0422 -0.1333 72. (0.00238) RY*( 2) C 6 s( 0.02%)p99.99( 94.48%)d99.99( 5.49%) -0.0000 0.0151 0.0012 0.0018 -0.0264 -0.8814 -0.0023 0.3473 -0.0028 0.2160 0.1452 -0.0210 0.0113 0.1738 -0.0557 73. (0.00101) RY*( 3) C 6 s( 56.10%)p 0.72( 40.55%)d 0.06( 3.34%) -0.0000 -0.0157 0.7489 0.0029 0.0001 0.2447 -0.0186 0.5855 0.0052 -0.0501 0.1302 0.0080 -0.1227 0.0193 -0.0313 74. (0.00020) RY*( 4) C 6 s( 14.26%)p 2.79( 39.84%)d 3.22( 45.91%) 0.0000 0.0180 0.3766 0.0201 -0.0014 -0.1571 0.0243 -0.6077 0.0111 0.0610 0.3320 0.1189 -0.5673 0.1135 0.0050 75. (0.00011) RY*( 5) C 6 s( 31.11%)p 0.66( 20.67%)d 1.55( 48.22%) -0.0000 0.0129 0.4836 0.2776 0.0098 -0.1556 -0.0022 -0.3568 -0.0127 0.2344 -0.2025 -0.0178 0.6054 -0.2658 -0.0610 76. (0.00004) RY*( 6) C 6 s( 1.09%)p 7.18( 7.86%)d83.23( 91.05%) 77. (0.00003) RY*( 7) C 6 s( 2.37%)p 0.12( 0.30%)d41.08( 97.34%) 78. (0.00002) RY*( 8) C 6 s( 2.31%)p 0.48( 1.11%)d41.85( 96.58%) 79. (0.00001) RY*( 9) C 6 s( 0.29%)p 1.39( 0.41%)d99.99( 99.30%) 80. (0.00000) RY*(10) C 6 s( 91.49%)p 0.02( 2.14%)d 0.07( 6.37%) 81. (0.00120) RY*( 1) H 7 s(100.00%) -0.0011 1.0000 82. (0.00097) RY*( 1) H 8 s(100.00%) -0.0011 1.0000 83. (0.00103) RY*( 1) H 9 s(100.00%) -0.0010 1.0000 84. (0.00525) RY*( 1) C 10 s( 1.20%)p77.99( 93.31%)d 4.59( 5.49%) 0.0000 0.0115 0.1085 -0.0073 0.0210 0.9168 0.0051 -0.2783 0.0011 0.1209 -0.0795 0.0202 -0.0375 -0.2134 0.0351 85. (0.00481) RY*( 2) C 10 s( 0.03%)p99.99( 95.64%)d99.99( 4.33%) -0.0000 0.0032 0.0129 -0.0109 0.0068 0.2907 -0.0096 0.9183 0.0013 -0.1685 0.1582 -0.0861 -0.0096 -0.1034 -0.0095 86. (0.00316) RY*( 3) C 10 s( 1.55%)p60.77( 94.23%)d 2.72( 4.22%) 0.0000 -0.0045 0.1241 0.0092 -0.0061 0.0507 0.0020 -0.2136 -0.0048 -0.9455 0.0133 -0.1979 0.0254 -0.0130 -0.0457 87. (0.00141) RY*( 4) C 10 s( 96.31%)p 0.03( 2.62%)d 0.01( 1.07%) 0.0000 0.0009 0.9813 0.0101 -0.0088 -0.1216 -0.0008 0.0399 -0.0031 0.0989 0.0382 0.0674 -0.0647 -0.0188 -0.0112 88. (0.00068) RY*( 5) C 10 s( 0.32%)p 1.90( 0.62%)d99.99( 99.06%) -0.0000 0.0005 0.0559 0.0101 0.0007 -0.0207 -0.0037 0.0096 -0.0126 0.0739 -0.1204 -0.1406 0.9049 -0.2094 -0.3059 89. (0.00022) RY*( 6) C 10 s( 0.64%)p 3.34( 2.13%)d99.99( 97.23%) -0.0000 0.0039 0.0396 0.0692 0.0029 -0.0593 -0.0177 0.1259 -0.0044 0.0400 -0.8406 -0.4384 -0.1192 -0.0461 0.2389 90. (0.00014) RY*( 7) C 10 s( 0.09%)p67.33( 6.03%)d99.99( 93.88%) 0.0000 -0.0000 0.0028 0.0298 0.0039 -0.0583 0.0127 -0.1227 -0.0129 0.2036 0.4524 -0.8221 -0.1362 -0.1990 -0.0156 91. (0.00008) RY*( 8) C 10 s( 0.44%)p12.16( 5.33%)d99.99( 94.23%) 92. (0.00006) RY*( 9) C 10 s( 37.53%)p 0.00( 0.17%)d 1.66( 62.30%) 93. (0.00002) RY*(10) C 10 s( 61.94%)p 0.00( 0.04%)d 0.61( 38.03%) 94. (0.00486) RY*( 1) C 11 s( 0.02%)p99.99( 93.69%)d99.99( 6.28%) -0.0000 0.0104 0.0110 0.0037 -0.0185 -0.6121 0.0209 0.7362 -0.0059 -0.1397 -0.2206 0.0341 -0.0357 -0.1079 -0.0085 95. (0.00301) RY*( 2) C 11 s( 1.31%)p73.88( 96.95%)d 1.33( 1.74%) -0.0000 -0.0139 0.1108 0.0257 0.0216 -0.7646 0.0152 -0.6062 -0.0032 0.1292 0.0716 -0.0172 0.0032 -0.1092 0.0078 96. (0.00057) RY*( 3) C 11 s( 0.28%)p73.23( 20.62%)d99.99( 79.10%) 0.0000 0.0015 0.0530 0.0031 -0.0009 0.0138 0.0010 0.1022 0.0093 0.4421 0.1092 0.6932 0.5230 -0.1171 -0.1063 97. (0.00042) RY*( 4) C 11 s( 1.98%)p36.23( 71.66%)d13.33( 26.36%) -0.0000 -0.0022 0.1394 0.0183 -0.0042 0.0118 0.0038 -0.1578 0.0022 -0.8316 0.0819 0.5016 0.0232 -0.0688 0.0067 98. (0.00029) RY*( 5) C 11 s( 95.89%)p 0.02( 2.19%)d 0.02( 1.92%) -0.0000 0.0030 0.9769 0.0674 -0.0145 0.1025 0.0080 0.0664 -0.0061 0.0818 -0.0651 -0.1090 -0.0370 -0.0137 -0.0389 99. (0.00008) RY*( 6) C 11 s( 2.45%)p 0.71( 1.74%)d39.05( 95.81%) 100. (0.00003) RY*( 7) C 11 s( 97.51%)p 0.00( 0.16%)d 0.02( 2.34%) 101. (0.00002) RY*( 8) C 11 s( 0.07%)p99.99( 6.53%)d99.99( 93.41%) 102. (0.00003) RY*( 9) C 11 s( 0.33%)p18.85( 6.15%)d99.99( 93.52%) 103. (0.00002) RY*(10) C 11 s( 0.22%)p 2.09( 0.45%)d99.99( 99.33%) 104. (0.00459) RY*( 1) C 12 s( 0.06%)p99.99( 94.05%)d99.99( 5.90%) -0.0000 -0.0147 0.0162 0.0098 -0.0186 -0.4009 -0.0247 -0.8686 0.0038 0.1559 -0.2062 0.0457 0.0170 0.1175 0.0154 105. (0.00247) RY*( 2) C 12 s( 0.05%)p99.99( 98.30%)d30.96( 1.64%) 0.0000 0.0040 0.0227 0.0013 0.0274 -0.9004 -0.0169 0.3963 0.0048 -0.1193 0.0560 -0.0040 0.0222 0.1123 -0.0136 106. (0.00068) RY*( 3) C 12 s( 0.07%)p99.99( 14.76%)d99.99( 85.17%) -0.0000 -0.0001 0.0251 0.0049 0.0007 0.0163 -0.0017 -0.0772 -0.0116 -0.3758 0.1886 0.7677 -0.4138 0.0421 0.2319 107. (0.00038) RY*( 4) C 12 s( 0.63%)p99.99( 76.27%)d36.95( 23.10%) 0.0000 0.0006 0.0791 -0.0004 0.0012 -0.0397 0.0009 0.1720 -0.0016 0.8553 0.0763 0.4613 0.0861 -0.0693 0.0147 108. (0.00029) RY*( 5) C 12 s( 94.92%)p 0.00( 0.47%)d 0.05( 4.61%) 0.0000 0.0024 0.9715 0.0731 0.0093 -0.0029 0.0173 -0.0364 -0.0033 -0.0547 0.0707 -0.0867 -0.0234 -0.1812 0.0133 109. (0.00009) RY*( 6) C 12 s( 1.61%)p 1.24( 2.00%)d60.06( 96.40%) 110. (0.00004) RY*( 7) C 12 s( 56.59%)p 0.00( 0.06%)d 0.77( 43.35%) 111. (0.00002) RY*( 8) C 12 s( 3.70%)p 1.50( 5.56%)d24.56( 90.75%) 112. (0.00001) RY*( 9) C 12 s( 2.29%)p 3.63( 8.32%)d39.03( 89.39%) 113. (0.00001) RY*(10) C 12 s( 40.14%)p 0.01( 0.35%)d 1.48( 59.51%) 114. (0.00571) RY*( 1) C 13 s( 0.49%)p99.99( 92.82%)d13.60( 6.69%) 0.0000 -0.0049 0.0637 0.0289 -0.0317 -0.9607 -0.0017 -0.0463 -0.0017 -0.0458 -0.0237 -0.0120 -0.0426 -0.2521 0.0292 115. (0.00253) RY*( 2) C 13 s( 0.00%)p 1.00( 95.83%)d 0.04( 4.17%) -0.0000 -0.0001 0.0019 0.0007 -0.0008 0.0374 0.0180 -0.9590 -0.0037 0.1920 0.1989 -0.0403 0.0083 -0.0194 -0.0040 116. (0.00069) RY*( 3) C 13 s( 0.02%)p 5.65( 0.11%)d99.99( 99.88%) 0.0000 0.0000 0.0137 0.0005 0.0007 0.0028 -0.0021 -0.0042 -0.0100 -0.0304 -0.0484 0.0351 0.9227 -0.1916 -0.3273 117. (0.00058) RY*( 4) C 13 s( 98.93%)p 0.01( 0.92%)d 0.00( 0.15%) -0.0000 0.0009 0.9946 -0.0061 0.0096 0.0594 0.0004 0.0185 0.0004 0.0726 -0.0062 -0.0288 -0.0158 0.0091 -0.0169 118. (0.00054) RY*( 5) C 13 s( 0.60%)p99.99( 77.12%)d37.41( 22.28%) -0.0000 -0.0001 0.0772 -0.0005 0.0008 0.0549 -0.0005 -0.1698 -0.0027 -0.8599 0.0930 0.4581 -0.0277 -0.0217 0.0556 119. (0.00032) RY*( 6) C 13 s( 0.00%)p 1.00( 4.20%)d22.82( 95.80%) 0.0000 0.0000 0.0010 -0.0004 0.0009 -0.0078 -0.0216 0.1994 0.0044 -0.0408 0.9543 -0.1958 0.0336 -0.0871 -0.0153 120. (0.00026) RY*( 7) C 13 s( 0.00%)p 1.00( 22.28%)d 3.49( 77.72%) -0.0000 -0.0000 0.0057 0.0003 -0.0006 0.0298 0.0017 -0.0918 0.0084 -0.4620 -0.1740 -0.8592 -0.0138 0.0386 -0.0836 121. (0.00007) RY*( 8) C 13 s( 12.57%)p 0.40( 5.02%)d 6.56( 82.41%) 122. (0.00004) RY*( 9) C 13 s( 45.04%)p 0.04( 1.72%)d 1.18( 53.24%) 123. (0.00001) RY*(10) C 13 s( 42.39%)p 0.00( 0.09%)d 1.36( 57.52%) 124. (0.00469) RY*( 1) C 14 s( 0.12%)p99.99( 94.05%)d49.56( 5.83%) -0.0000 -0.0144 0.0292 0.0108 -0.0201 -0.4664 0.0226 0.8280 -0.0056 -0.1909 0.2234 -0.0395 0.0335 0.0750 0.0080 125. (0.00245) RY*( 2) C 14 s( 0.10%)p99.99( 98.30%)d16.58( 1.60%) 0.0000 0.0039 0.0309 0.0007 0.0260 -0.8663 0.0189 -0.4787 -0.0022 0.0478 -0.0364 0.0169 0.0205 0.1181 -0.0084 126. (0.00072) RY*( 3) C 14 s( 0.01%)p 1.00( 16.89%)d 4.92( 83.11%) -0.0000 -0.0001 0.0061 0.0045 -0.0007 0.0257 0.0018 -0.0812 0.0101 -0.4019 0.1115 0.7147 0.5226 -0.1463 -0.1154 127. (0.00039) RY*( 4) C 14 s( 0.10%)p99.99( 74.54%)d99.99( 25.37%) -0.0000 0.0001 0.0302 0.0067 -0.0001 -0.0445 -0.0000 0.1696 0.0032 0.8454 0.0919 0.4920 -0.0106 -0.0257 0.0491 128. (0.00030) RY*( 5) C 14 s( 94.89%)p 0.00( 0.10%)d 0.05( 5.01%) 0.0000 0.0029 0.9724 0.0585 0.0125 0.0056 -0.0158 0.0025 0.0034 -0.0234 -0.0739 -0.0206 -0.0387 -0.2055 0.0216 129. (0.00008) RY*( 6) C 14 s( 2.35%)p 0.87( 2.04%)d40.60( 95.60%) 130. (0.00004) RY*( 7) C 14 s( 57.46%)p 0.00( 0.05%)d 0.74( 42.49%) 131. (0.00002) RY*( 8) C 14 s( 3.33%)p 1.67( 5.56%)d27.33( 91.10%) 132. (0.00001) RY*( 9) C 14 s( 2.06%)p 3.95( 8.16%)d43.50( 89.78%) 133. (0.00001) RY*(10) C 14 s( 39.62%)p 0.01( 0.45%)d 1.51( 59.93%) 134. (0.00447) RY*( 1) C 15 s( 0.06%)p99.99( 92.98%)d99.99( 6.97%) 0.0000 -0.0109 0.0207 0.0035 0.0222 0.3597 0.0177 0.8833 -0.0027 -0.1391 -0.2163 0.0500 0.0190 0.1406 0.0162 135. (0.00259) RY*( 2) C 15 s( 1.07%)p89.93( 96.39%)d 2.37( 2.54%) -0.0000 -0.0148 0.0995 0.0243 0.0153 -0.9063 -0.0215 0.3596 0.0045 -0.1116 -0.0520 0.0057 -0.0282 -0.1471 0.0158 136. (0.00058) RY*( 3) C 15 s( 0.03%)p99.99( 8.15%)d99.99( 91.82%) -0.0000 0.0003 0.0173 -0.0031 -0.0001 -0.0109 -0.0019 0.0483 -0.0089 0.2810 0.1974 0.7857 -0.4457 0.0562 0.2453 137. (0.00041) RY*( 4) C 15 s( 2.14%)p38.27( 81.73%)d 7.55( 16.13%) -0.0000 0.0007 0.1458 0.0101 -0.0025 -0.0311 -0.0015 0.1589 0.0015 0.8894 -0.0432 -0.3821 -0.1123 0.0263 -0.0134 138. (0.00029) RY*( 5) C 15 s( 96.16%)p 0.03( 3.10%)d 0.01( 0.74%) -0.0000 0.0041 0.9774 0.0796 -0.0144 0.1034 -0.0087 -0.0782 0.0004 -0.1178 -0.0085 0.0498 0.0235 -0.0650 -0.0079 139. (0.00008) RY*( 6) C 15 s( 4.25%)p 0.47( 1.98%)d22.06( 93.77%) 140. (0.00004) RY*( 7) C 15 s( 56.05%)p 0.00( 0.27%)d 0.78( 43.68%) 141. (0.00004) RY*( 8) C 15 s( 0.34%)p21.11( 7.13%)d99.99( 92.53%) 142. (0.00001) RY*( 9) C 15 s( 0.85%)p 9.36( 7.99%)d99.99( 91.15%) 143. (0.00001) RY*(10) C 15 s( 39.11%)p 0.01( 0.40%)d 1.55( 60.49%) 144. (0.00087) RY*( 1) H 16 s(100.00%) -0.0010 1.0000 145. (0.00067) RY*( 1) H 17 s(100.00%) -0.0012 1.0000 146. (0.01713) RY*( 1) C 18 s( 19.53%)p 4.08( 79.79%)d 0.03( 0.67%) 0.0000 0.0512 0.4338 -0.0676 -0.0673 0.8886 -0.0035 0.0443 -0.0033 0.0413 0.0071 0.0062 0.0018 0.0723 -0.0377 147. (0.00331) RY*( 2) C 18 s( 0.00%)p 1.00( 92.93%)d 0.08( 7.07%) 0.0000 -0.0000 0.0027 0.0007 -0.0013 -0.0395 0.0281 0.9440 -0.0057 -0.1891 0.2592 -0.0534 0.0095 -0.0231 -0.0043 148. (0.00071) RY*( 3) C 18 s( 0.05%)p99.99( 11.88%)d99.99( 88.07%) 0.0000 -0.0004 0.0215 0.0073 0.0003 0.0091 -0.0055 -0.0677 -0.0273 -0.3366 -0.1800 -0.9147 -0.0550 0.0599 -0.0703 149. (0.00068) RY*( 4) C 18 s( 82.71%)p 0.19( 15.56%)d 0.02( 1.73%) 0.0000 -0.0151 0.8604 0.2943 -0.0500 -0.3906 -0.0026 -0.0204 -0.0018 -0.0101 -0.0033 0.0106 0.0343 -0.0428 0.1190 150. (0.00009) RY*( 5) C 18 s( 46.01%)p 0.09( 4.35%)d 1.08( 49.64%) 151. (0.00005) RY*( 6) C 18 s( 0.00%)p 1.00( 88.14%)d 0.13( 11.86%) 152. (0.00000) RY*( 7) C 18 s( 0.11%)p62.43( 7.09%)d99.99( 92.79%) 153. (0.00001) RY*( 8) C 18 s( 0.13%)p 0.56( 0.07%)d99.99( 99.80%) 154. (0.00001) RY*( 9) C 18 s( 45.60%)p 0.01( 0.49%)d 1.18( 53.91%) 155. (0.00000) RY*(10) C 18 s( 5.69%)p 0.01( 0.06%)d16.55( 94.24%) 156. (0.00199) RY*( 1) N 19 s( 69.04%)p 0.43( 29.69%)d 0.02( 1.27%) -0.0000 0.0268 0.8294 0.0421 0.0381 -0.5423 0.0019 -0.0272 0.0018 -0.0245 -0.0097 -0.0095 0.0001 -0.0963 0.0572 157. (0.00026) RY*( 2) N 19 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 0.0000 0.0000 -0.0001 0.0006 -0.0003 0.0538 0.0013 -0.1928 0.0066 -0.9770 0.0144 0.0714 0.0036 -0.0052 0.0063 158. (0.00011) RY*( 3) N 19 s( 28.62%)p 1.78( 50.85%)d 0.72( 20.52%) 0.0000 -0.0227 0.5321 -0.0507 0.0028 0.7115 0.0001 0.0346 0.0001 0.0320 0.0392 0.0364 0.0017 0.3894 -0.2253 159. (0.00002) RY*( 4) N 19 s( 0.00%)p 1.00( 98.02%)d 0.02( 1.98%) 160. (0.00000) RY*( 5) N 19 s( 99.57%)p 0.00( 0.35%)d 0.00( 0.08%) 161. (0.00000) RY*( 6) N 19 s( 0.02%)p99.99( 2.39%)d99.99( 97.59%) 162. (0.00000) RY*( 7) N 19 s( 0.01%)p81.65( 1.05%)d99.99( 98.94%) 163. (0.00000) RY*( 8) N 19 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 164. (0.00000) RY*( 9) N 19 s( 2.12%)p 7.21( 15.29%)d38.94( 82.59%) 165. (0.00000) RY*(10) N 19 s( 0.54%)p 7.50( 4.08%)d99.99( 95.38%) 166. (0.00066) RY*( 1) H 20 s(100.00%) -0.0012 1.0000 167. (0.00110) RY*( 1) H 21 s(100.00%) -0.0020 1.0000 168. (0.00283) RY*( 1)Cl 22 s( 0.01%)p99.99( 55.58%)d99.99( 44.40%) 0.0000 -0.0000 0.0002 0.0119 -0.0009 -0.0000 -0.0010 0.1725 0.0000 0.0033 -0.4483 0.0000 -0.0008 0.5701 -0.2093 0.0649 -0.0402 -0.2065 -0.5931 169. (0.00262) RY*( 2)Cl 22 s( 0.44%)p99.99( 52.51%)d99.99( 47.05%) 0.0000 -0.0000 0.0017 0.0660 0.0016 0.0000 -0.0048 0.6192 -0.0000 0.0041 0.3602 -0.0000 0.0053 0.1094 -0.2481 -0.3141 -0.2100 0.5071 -0.0948 170. (0.00112) RY*( 3)Cl 22 s( 30.66%)p 1.86( 57.17%)d 0.40( 12.17%) 0.0000 -0.0000 0.0189 0.5507 0.0549 0.0000 -0.0354 -0.3401 -0.0000 0.0567 0.4690 -0.0000 0.0574 0.4778 0.2102 0.1651 -0.2219 0.0137 -0.0288 171. (0.00011) RY*( 4)Cl 22 s( 21.97%)p 0.28( 6.15%)d 3.27( 71.88%) -0.0000 0.0000 -0.0083 0.4653 0.0558 -0.0000 0.0136 -0.2069 0.0000 -0.0118 -0.1295 0.0000 -0.0139 -0.0370 -0.3665 -0.1493 0.6867 0.2999 -0.0266 172. (0.00008) RY*( 5)Cl 22 s( 2.75%)p 7.23( 19.87%)d28.15( 77.38%) 173. (0.00005) RY*( 6)Cl 22 s( 0.09%)p38.57( 3.50%)d99.99( 96.41%) 174. (0.00004) RY*( 7)Cl 22 s( 20.16%)p 1.02( 20.50%)d 2.94( 59.34%) 175. (0.00000) RY*( 8)Cl 22 s( 98.79%)p 0.01( 0.50%)d 0.01( 0.71%) 176. (0.00001) RY*( 9)Cl 22 s( 24.64%)p 1.72( 42.25%)d 1.34( 33.11%) 177. (0.00001) RY*(10)Cl 22 s( 0.31%)p99.99( 42.64%)d99.99( 57.05%) 178. (0.02882) BD*( 1) C 1 - C 2 ( 47.51%) 0.6893* C 1 s( 27.37%)p 2.65( 72.59%)d 0.00( 0.04%) -0.0001 -0.5231 0.0045 -0.0014 -0.2771 -0.0127 0.2340 0.0042 -0.7708 -0.0044 0.0040 -0.0092 0.0095 0.0001 -0.0143 ( 52.49%) -0.7245* C 2 s( 26.86%)p 2.72( 73.10%)d 0.00( 0.04%) -0.0005 -0.5182 0.0069 -0.0030 0.2548 -0.0063 -0.1959 0.0059 0.7922 0.0072 0.0023 -0.0102 0.0073 -0.0008 -0.0164 179. (0.02625) BD*( 1) C 1 - C 6 ( 47.81%) 0.6915* C 1 s( 27.50%)p 2.63( 72.46%)d 0.00( 0.04%) -0.0000 -0.5244 0.0049 -0.0012 -0.2748 -0.0118 -0.7751 0.0047 0.2194 0.0085 -0.0098 0.0040 0.0090 0.0125 0.0075 ( 52.19%) -0.7224* C 6 s( 26.79%)p 2.73( 73.17%)d 0.00( 0.04%) -0.0004 -0.5175 0.0079 -0.0028 0.2543 -0.0118 0.7963 0.0119 -0.1807 0.0042 -0.0101 0.0022 0.0069 0.0135 0.0095 180. (0.04502) BD*( 1) C 1 - C 10 ( 49.60%) 0.7043* C 1 s( 27.06%)p 2.69( 72.89%)d 0.00( 0.06%) -0.0002 -0.5202 0.0048 -0.0002 0.8479 0.0025 0.0709 0.0038 0.0695 0.0086 -0.0039 -0.0045 -0.0015 -0.0200 0.0115 ( 50.40%) -0.7099* C 10 s( 31.13%)p 2.21( 68.83%)d 0.00( 0.04%) -0.0000 -0.5579 -0.0052 0.0011 -0.8281 0.0218 -0.0359 0.0009 -0.0282 0.0082 -0.0013 -0.0008 0.0004 -0.0156 0.0113 181. (0.04770) BD*( 1) C 1 -Cl 22 ( 54.61%) 0.7390* C 1 s( 18.09%)p 4.52( 81.72%)d 0.01( 0.19%) -0.0000 0.4249 0.0182 -0.0032 0.3573 0.0040 -0.5814 0.0091 -0.5928 0.0005 -0.0185 -0.0189 0.0331 -0.0099 0.0064 ( 45.39%) -0.6737*Cl 22 s( 18.60%)p 4.35( 80.96%)d 0.02( 0.44%) 0.0000 0.0003 0.4286 -0.0477 0.0004 -0.0001 -0.3614 0.0201 0.0001 0.5751 -0.0336 0.0001 0.5879 -0.0335 -0.0293 -0.0304 0.0486 -0.0141 0.0099 182. (0.00594) BD*( 1) C 2 - H 3 ( 37.93%) 0.6159* C 2 s( 24.35%)p 3.11( 75.59%)d 0.00( 0.06%) 0.0000 -0.4934 -0.0002 0.0007 0.2545 -0.0119 0.8054 -0.0036 -0.2051 -0.0168 -0.0130 0.0030 0.0075 0.0165 0.0110 ( 62.07%) -0.7878* H 3 s(100.00%) -1.0000 -0.0006 183. (0.00684) BD*( 1) C 2 - H 4 ( 37.73%) 0.6143* C 2 s( 24.26%)p 3.12( 75.68%)d 0.00( 0.06%) 0.0001 -0.4925 -0.0008 0.0008 -0.8671 0.0039 -0.0414 0.0078 -0.0531 -0.0176 -0.0028 -0.0008 -0.0003 -0.0213 0.0125 ( 62.27%) -0.7891* H 4 s(100.00%) -1.0000 -0.0013 184. (0.00815) BD*( 1) C 2 - H 5 ( 37.94%) 0.6160* C 2 s( 24.47%)p 3.08( 75.46%)d 0.00( 0.06%) 0.0002 -0.4947 -0.0021 0.0007 0.3427 -0.0086 -0.5570 0.0097 -0.5714 -0.0167 0.0122 0.0114 -0.0182 0.0058 -0.0020 ( 62.06%) -0.7878* H 5 s(100.00%) -1.0000 -0.0008 185. (0.00622) BD*( 1) C 6 - H 7 ( 37.64%) 0.6135* C 6 s( 24.23%)p 3.13( 75.71%)d 0.00( 0.06%) 0.0000 -0.4922 -0.0029 0.0007 0.2588 -0.0218 -0.2208 -0.0144 0.8004 0.0002 0.0037 -0.0134 0.0085 -0.0014 -0.0191 ( 62.36%) -0.7897* H 7 s(100.00%) -1.0000 -0.0011 186. (0.00892) BD*( 1) C 6 - H 8 ( 38.18%) 0.6179* C 6 s( 24.33%)p 3.11( 75.60%)d 0.00( 0.07%) 0.0002 -0.4933 -0.0043 0.0006 0.3438 -0.0196 -0.5593 -0.0190 -0.5694 0.0037 0.0116 0.0128 -0.0180 0.0040 -0.0046 ( 61.82%) -0.7863* H 8 s(100.00%) -1.0000 -0.0011 187. (0.00632) BD*( 1) C 6 - H 9 ( 37.37%) 0.6113* C 6 s( 24.56%)p 3.07( 75.38%)d 0.00( 0.06%) 0.0000 -0.4956 0.0031 0.0007 -0.8653 0.0072 -0.0542 -0.0192 -0.0398 0.0086 -0.0012 -0.0028 -0.0006 -0.0211 0.0120 ( 62.63%) -0.7914* H 9 s(100.00%) -1.0000 -0.0010 188. (0.02043) BD*( 1) C 10 - C 11 ( 48.93%) 0.6995* C 10 s( 34.30%)p 1.91( 65.66%)d 0.00( 0.04%) 0.0002 -0.5856 0.0044 -0.0005 0.3679 -0.0015 0.7113 0.0109 -0.1237 -0.0006 -0.0134 0.0025 0.0049 0.0086 0.0102 ( 51.07%) -0.7147* C 11 s( 34.61%)p 1.89( 65.34%)d 0.00( 0.04%) 0.0000 -0.5883 0.0046 -0.0020 -0.3877 -0.0183 -0.6996 0.0020 0.1157 -0.0002 -0.0130 0.0017 0.0051 0.0103 0.0111 189. (0.02101) BD*( 1) C 10 - C 15 ( 49.08%) 0.7006* C 10 s( 34.52%)p 1.90( 65.44%)d 0.00( 0.04%) 0.0003 -0.5876 0.0048 -0.0008 0.4195 0.0001 -0.6729 -0.0102 0.1597 0.0014 0.0144 -0.0037 0.0053 0.0063 0.0098 ( 50.92%) -0.7136* C 15 s( 34.35%)p 1.91( 65.61%)d 0.00( 0.04%) 0.0000 -0.5861 0.0043 -0.0020 -0.4431 -0.0164 0.6606 -0.0012 -0.1521 -0.0006 0.0139 -0.0037 0.0062 0.0073 0.0104 190. (0.33565) BD*( 2) C 10 - C 15 ( 50.86%) 0.7132* C 10 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0058 0.0044 -0.0001 -0.0459 -0.0013 0.1986 0.0004 0.9788 -0.0002 -0.0035 -0.0156 0.0095 -0.0012 -0.0045 ( 49.14%) -0.7010* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 0.0009 0.0001 -0.0496 -0.0001 0.1927 -0.0002 0.9798 -0.0036 0.0010 0.0003 -0.0175 0.0038 0.0068 191. (0.01183) BD*( 1) C 11 - C 12 ( 50.03%) 0.7073* C 11 s( 34.63%)p 1.89( 65.33%)d 0.00( 0.04%) -0.0000 0.5884 -0.0106 0.0001 -0.8050 -0.0111 -0.0539 -0.0332 -0.0330 0.0061 -0.0008 0.0020 -0.0006 0.0168 -0.0110 ( 49.97%) -0.7069* C 12 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) -0.0001 0.5931 -0.0075 0.0006 0.8025 0.0138 0.0307 -0.0322 0.0402 0.0068 0.0041 0.0013 -0.0004 0.0160 -0.0111 192. (0.29446) BD*( 2) C 11 - C 12 ( 49.32%) 0.7022* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0028 -0.0024 -0.0005 0.0552 0.0012 -0.1948 0.0012 -0.9791 0.0057 0.0037 0.0165 -0.0087 0.0007 0.0043 ( 50.68%) -0.7119* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0009 -0.0008 -0.0002 0.0559 -0.0003 -0.1944 0.0017 -0.9791 0.0085 -0.0027 -0.0166 -0.0105 0.0031 0.0018 193. (0.01110) BD*( 1) C 11 - H 21 ( 37.27%) 0.6105* C 11 s( 30.71%)p 2.25( 69.24%)d 0.00( 0.05%) -0.0004 0.5540 0.0118 -0.0015 0.4439 -0.0147 -0.6846 0.0039 0.1628 -0.0040 -0.0173 0.0045 -0.0069 -0.0075 -0.0111 ( 62.73%) -0.7920* H 21 s(100.00%) 1.0000 0.0020 194. (0.01984) BD*( 1) C 12 - C 13 ( 51.59%) 0.7183* C 12 s( 34.27%)p 1.92( 65.69%)d 0.00( 0.05%) 0.0001 0.5853 -0.0096 0.0005 -0.4496 -0.0281 0.6556 -0.0043 -0.1553 -0.0007 -0.0155 0.0037 -0.0061 -0.0071 -0.0106 ( 48.41%) -0.6958* C 13 s( 36.42%)p 1.75( 63.55%)d 0.00( 0.04%) -0.0003 0.6034 -0.0034 0.0004 0.3954 -0.0125 -0.6741 -0.0163 0.1560 0.0024 -0.0129 0.0032 -0.0058 -0.0074 -0.0096 195. (0.00944) BD*( 1) C 12 - H 20 ( 37.08%) 0.6089* C 12 s( 30.52%)p 2.28( 69.43%)d 0.00( 0.05%) -0.0003 0.5523 0.0128 -0.0008 -0.3861 0.0098 -0.7279 0.0099 0.1230 -0.0017 0.0163 -0.0027 -0.0053 -0.0102 -0.0116 ( 62.92%) -0.7933* H 20 s(100.00%) 1.0000 0.0012 196. (0.01980) BD*( 1) C 13 - C 14 ( 48.44%) 0.6960* C 13 s( 36.41%)p 1.75( 63.55%)d 0.00( 0.04%) 0.0003 -0.6034 0.0034 -0.0004 -0.3390 0.0139 -0.7109 -0.0149 0.1215 0.0038 -0.0117 0.0018 0.0048 0.0096 0.0100 ( 51.56%) -0.7181* C 14 s( 34.26%)p 1.92( 65.69%)d 0.00( 0.04%) -0.0001 -0.5853 0.0093 -0.0005 0.3951 0.0281 0.6975 -0.0017 -0.1162 0.0020 -0.0142 0.0023 0.0051 0.0098 0.0110 197. (0.37599) BD*( 2) C 13 - C 14 ( 45.80%) 0.6768* C 13 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0001 -0.0004 -0.0001 0.0556 0.0002 -0.1939 -0.0002 -0.9793 -0.0012 -0.0012 -0.0090 -0.0095 0.0025 0.0024 ( 54.20%) -0.7362* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0019 -0.0004 -0.0001 0.0579 -0.0003 -0.1944 0.0008 -0.9790 0.0037 -0.0010 0.0008 0.0192 -0.0039 -0.0070 198. (0.03249) BD*( 1) C 13 - C 18 ( 49.84%) 0.7060* C 13 s( 27.14%)p 2.68( 72.80%)d 0.00( 0.06%) 0.0002 -0.5209 -0.0062 0.0009 0.8510 -0.0200 0.0427 -0.0010 0.0398 -0.0009 -0.0021 -0.0019 0.0000 -0.0208 0.0123 ( 50.16%) -0.7082* C 18 s( 52.26%)p 0.91( 47.70%)d 0.00( 0.04%) -0.0000 -0.7213 -0.0479 -0.0022 -0.6889 0.0141 -0.0343 0.0008 -0.0319 0.0007 -0.0017 -0.0016 -0.0002 -0.0169 0.0095 199. (0.01230) BD*( 1) C 14 - C 15 ( 50.08%) 0.7077* C 14 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0001 0.5933 -0.0080 0.0005 0.8014 0.0113 0.0500 0.0329 0.0386 -0.0060 -0.0007 0.0024 -0.0006 0.0165 -0.0111 ( 49.92%) -0.7065* C 15 s( 34.67%)p 1.88( 65.29%)d 0.00( 0.04%) -0.0000 0.5887 -0.0105 0.0001 -0.8060 -0.0137 -0.0269 0.0311 -0.0358 -0.0071 0.0038 0.0010 -0.0004 0.0163 -0.0111 200. (0.00945) BD*( 1) C 14 - H 17 ( 37.12%) 0.6092* C 14 s( 30.49%)p 2.28( 69.46%)d 0.00( 0.05%) 0.0003 -0.5520 -0.0130 0.0008 0.4434 -0.0101 -0.6868 0.0093 0.1615 -0.0023 0.0176 -0.0042 0.0065 0.0073 0.0110 ( 62.88%) -0.7930* H 17 s(100.00%) -1.0000 -0.0012 201. (0.01183) BD*( 1) C 15 - H 16 ( 37.46%) 0.6121* C 15 s( 30.92%)p 2.23( 69.02%)d 0.00( 0.06%) 0.0004 -0.5560 -0.0113 0.0016 -0.3875 0.0199 -0.7242 0.0039 0.1231 0.0006 -0.0162 0.0025 0.0053 0.0108 0.0119 ( 62.54%) -0.7908* H 16 s(100.00%) -1.0000 -0.0010 202. (0.00608) BD*( 1) C 18 - N 19 ( 57.80%) 0.7603* C 18 s( 47.90%)p 1.09( 52.07%)d 0.00( 0.03%) -0.0002 0.6897 -0.0572 -0.0044 -0.7167 -0.0679 -0.0366 -0.0034 -0.0334 -0.0032 0.0014 0.0014 -0.0002 0.0139 -0.0088 ( 42.20%) -0.6496* N 19 s( 44.11%)p 1.26( 55.56%)d 0.01( 0.34%) 0.0000 0.6629 -0.0404 0.0009 0.7436 0.0115 0.0363 0.0006 0.0344 0.0005 0.0050 0.0047 0.0001 0.0498 -0.0290 203. (0.00971) BD*( 2) C 18 - N 19 ( 54.06%) 0.7353* C 18 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0006 0.0000 0.0000 -0.0403 0.0009 0.9792 -0.0223 -0.1961 0.0045 -0.0249 0.0050 -0.0009 0.0023 0.0004 ( 45.94%) -0.6778* N 19 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) -0.0000 0.0004 -0.0000 -0.0000 -0.0391 -0.0005 0.9779 0.0131 -0.1958 -0.0026 0.0590 -0.0120 0.0022 -0.0053 -0.0010 204. (0.05576) BD*( 3) C 18 - N 19 ( 54.88%) 0.7408* C 18 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0003 0.0002 0.0000 -0.0553 0.0006 0.1938 -0.0019 0.9791 -0.0097 -0.0050 -0.0254 -0.0015 0.0017 -0.0020 ( 45.12%) -0.6717* N 19 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) -0.0000 0.0000 -0.0000 -0.0000 -0.0547 -0.0006 0.1936 0.0022 0.9776 0.0110 0.0115 0.0588 0.0035 -0.0039 0.0048 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 22.6 321.9 25.8 320.6 3.2 158.6 142.6 1.3 2. BD ( 1) C 1 - C 6 102.7 72.2 105.5 69.6 3.8 78.2 253.3 1.4 3. BD ( 1) C 1 - C 10 92.7 182.9 95.2 185.0 3.4 88.6 2.5 1.3 5. BD ( 1) C 2 - H 3 77.3 252.2 75.2 253.2 2.3 -- -- -- 6. BD ( 1) C 2 - H 4 87.3 2.9 85.3 2.2 2.1 -- -- -- 7. BD ( 1) C 2 - H 5 49.0 121.7 47.5 121.4 1.5 -- -- -- 8. BD ( 1) C 6 - H 7 157.4 141.9 157.4 135.2 2.6 -- -- -- 9. BD ( 1) C 6 - H 8 49.0 121.7 49.5 119.3 1.9 -- -- -- 10. BD ( 1) C 6 - H 9 87.3 2.9 87.9 4.9 2.1 -- -- -- 11. BD ( 1) C 10 - C 11 81.6 242.0 81.3 243.1 1.1 98.1 59.8 2.2 12. BD ( 1) C 10 - C 15 101.1 122.9 101.4 121.6 1.4 79.2 304.9 1.9 13. BD ( 2) C 10 - C 15 101.1 122.9 11.8 103.3 90.0 11.5 104.5 89.8 14. BD ( 1) C 11 - C 12 92.7 182.9 91.9 186.1 3.3 86.7 359.9 3.0 15. BD ( 2) C 11 - C 12 92.7 182.9 168.3 286.3 90.1 168.3 286.1 89.9 17. BD ( 1) C 12 - C 13 101.1 122.9 100.9 126.3 3.3 78.7 299.0 3.8 19. BD ( 1) C 13 - C 14 98.4 62.0 99.0 65.9 3.9 82.0 238.7 3.3 20. BD ( 2) C 13 - C 14 98.4 62.0 11.6 106.0 90.0 168.3 286.6 90.1 22. BD ( 1) C 14 - C 15 87.3 2.9 87.7 5.8 3.0 93.0 179.7 3.2 26. BD ( 2) C 18 - N 19 92.7 182.9 101.3 92.4 90.0 101.3 92.3 90.0 27. BD ( 3) C 18 - N 19 92.7 182.9 11.6 105.9 90.0 11.6 105.8 90.0 44. LP ( 1) N 19 -- -- 92.6 182.9 -- -- -- -- 46. LP ( 2)Cl 22 -- -- 42.1 293.7 -- -- -- -- 47. LP ( 3)Cl 22 -- -- 86.5 27.8 -- -- -- -- 190. BD*( 2) C 10 - C 15 101.1 122.9 11.8 103.3 90.0 11.5 104.5 89.8 192. BD*( 2) C 11 - C 12 92.7 182.9 168.3 286.3 90.1 168.3 286.1 89.9 197. BD*( 2) C 13 - C 14 98.4 62.0 11.6 106.0 90.0 168.3 286.6 90.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 71. RY*( 1) C 6 1.08 1.44 0.035 1. BD ( 1) C 1 - C 2 / 86. RY*( 3) C 10 1.24 1.39 0.037 1. BD ( 1) C 1 - C 2 /168. RY*( 1)Cl 22 0.79 1.31 0.029 1. BD ( 1) C 1 - C 2 /179. BD*( 1) C 1 - C 6 1.02 0.96 0.028 1. BD ( 1) C 1 - C 2 /180. BD*( 1) C 1 - C 10 1.31 0.98 0.032 1. BD ( 1) C 1 - C 2 /182. BD*( 1) C 2 - H 3 0.54 1.07 0.022 1. BD ( 1) C 1 - C 2 /183. BD*( 1) C 2 - H 4 0.54 1.07 0.022 1. BD ( 1) C 1 - C 2 /185. BD*( 1) C 6 - H 7 1.64 1.06 0.037 1. BD ( 1) C 1 - C 2 /189. BD*( 1) C 10 - C 15 1.28 1.15 0.034 1. BD ( 1) C 1 - C 2 /190. BD*( 2) C 10 - C 15 1.85 0.63 0.033 2. BD ( 1) C 1 - C 6 / 58. RY*( 1) C 2 0.69 1.38 0.028 2. BD ( 1) C 1 - C 6 / 85. RY*( 2) C 10 1.09 1.72 0.039 2. BD ( 1) C 1 - C 6 /178. BD*( 1) C 1 - C 2 0.98 0.96 0.028 2. BD ( 1) C 1 - C 6 /180. BD*( 1) C 1 - C 10 1.25 0.98 0.031 2. BD ( 1) C 1 - C 6 /182. BD*( 1) C 2 - H 3 1.53 1.07 0.036 2. BD ( 1) C 1 - C 6 /185. BD*( 1) C 6 - H 7 0.52 1.07 0.021 2. BD ( 1) C 1 - C 6 /187. BD*( 1) C 6 - H 9 0.64 1.08 0.024 2. BD ( 1) C 1 - C 6 /188. BD*( 1) C 10 - C 11 2.86 1.15 0.051 3. BD ( 1) C 1 - C 10 / 59. RY*( 2) C 2 0.77 1.49 0.030 3. BD ( 1) C 1 - C 10 / 72. RY*( 2) C 6 0.73 1.53 0.030 3. BD ( 1) C 1 - C 10 / 94. RY*( 1) C 11 1.39 1.87 0.046 3. BD ( 1) C 1 - C 10 /134. RY*( 1) C 15 1.15 1.86 0.042 3. BD ( 1) C 1 - C 10 /169. RY*( 2)Cl 22 0.61 1.32 0.025 3. BD ( 1) C 1 - C 10 /178. BD*( 1) C 1 - C 2 0.95 0.98 0.027 3. BD ( 1) C 1 - C 10 /179. BD*( 1) C 1 - C 6 0.79 0.98 0.025 3. BD ( 1) C 1 - C 10 /183. BD*( 1) C 2 - H 4 1.48 1.09 0.036 3. BD ( 1) C 1 - C 10 /187. BD*( 1) C 6 - H 9 1.29 1.09 0.034 3. BD ( 1) C 1 - C 10 /188. BD*( 1) C 10 - C 11 1.77 1.16 0.041 3. BD ( 1) C 1 - C 10 /189. BD*( 1) C 10 - C 15 1.74 1.16 0.040 3. BD ( 1) C 1 - C 10 /191. BD*( 1) C 11 - C 12 1.84 1.16 0.041 3. BD ( 1) C 1 - C 10 /199. BD*( 1) C 14 - C 15 1.75 1.17 0.041 4. BD ( 1) C 1 -Cl 22 / 58. RY*( 1) C 2 0.86 1.47 0.032 4. BD ( 1) C 1 -Cl 22 / 86. RY*( 3) C 10 0.60 1.48 0.027 4. BD ( 1) C 1 -Cl 22 /184. BD*( 1) C 2 - H 5 1.65 1.16 0.039 4. BD ( 1) C 1 -Cl 22 /186. BD*( 1) C 6 - H 8 1.68 1.15 0.039 4. BD ( 1) C 1 -Cl 22 /189. BD*( 1) C 10 - C 15 1.08 1.24 0.033 4. BD ( 1) C 1 -Cl 22 /190. BD*( 2) C 10 - C 15 1.47 0.72 0.032 5. BD ( 1) C 2 - H 3 / 49. RY*( 2) C 1 0.66 1.33 0.026 5. BD ( 1) C 2 - H 3 /179. BD*( 1) C 1 - C 6 2.90 0.85 0.045 6. BD ( 1) C 2 - H 4 / 50. RY*( 3) C 1 0.56 1.38 0.025 6. BD ( 1) C 2 - H 4 /180. BD*( 1) C 1 - C 10 2.94 0.87 0.046 7. BD ( 1) C 2 - H 5 / 48. RY*( 1) C 1 0.56 1.40 0.025 7. BD ( 1) C 2 - H 5 /181. BD*( 1) C 1 -Cl 22 4.76 0.65 0.050 8. BD ( 1) C 6 - H 7 /178. BD*( 1) C 1 - C 2 2.88 0.85 0.044 9. BD ( 1) C 6 - H 8 /181. BD*( 1) C 1 -Cl 22 4.75 0.66 0.050 9. BD ( 1) C 6 - H 8 /201. BD*( 1) C 15 - H 16 0.57 0.97 0.021 10. BD ( 1) C 6 - H 9 / 48. RY*( 1) C 1 0.60 1.40 0.026 10. BD ( 1) C 6 - H 9 /180. BD*( 1) C 1 - C 10 2.96 0.87 0.046 11. BD ( 1) C 10 - C 11 / 48. RY*( 1) C 1 1.06 1.58 0.037 11. BD ( 1) C 10 - C 11 /104. RY*( 1) C 12 0.89 1.92 0.037 11. BD ( 1) C 10 - C 11 /105. RY*( 2) C 12 1.26 1.41 0.038 11. BD ( 1) C 10 - C 11 /135. RY*( 2) C 15 0.69 1.58 0.030 11. BD ( 1) C 10 - C 11 /179. BD*( 1) C 1 - C 6 0.91 1.04 0.027 11. BD ( 1) C 10 - C 11 /180. BD*( 1) C 1 - C 10 1.74 1.06 0.038 11. BD ( 1) C 10 - C 11 /189. BD*( 1) C 10 - C 15 3.05 1.22 0.054 11. BD ( 1) C 10 - C 11 /191. BD*( 1) C 11 - C 12 2.00 1.22 0.044 11. BD ( 1) C 10 - C 11 /193. BD*( 1) C 11 - H 21 0.98 1.15 0.030 11. BD ( 1) C 10 - C 11 /195. BD*( 1) C 12 - H 20 1.83 1.15 0.041 11. BD ( 1) C 10 - C 11 /201. BD*( 1) C 15 - H 16 1.91 1.15 0.042 12. BD ( 1) C 10 - C 15 / 48. RY*( 1) C 1 0.77 1.58 0.031 12. BD ( 1) C 10 - C 15 /124. RY*( 1) C 14 0.89 1.93 0.037 12. BD ( 1) C 10 - C 15 /125. RY*( 2) C 14 1.22 1.41 0.037 12. BD ( 1) C 10 - C 15 /180. BD*( 1) C 1 - C 10 1.89 1.06 0.040 12. BD ( 1) C 10 - C 15 /181. BD*( 1) C 1 -Cl 22 0.92 0.83 0.025 12. BD ( 1) C 10 - C 15 /188. BD*( 1) C 10 - C 11 3.03 1.22 0.054 12. BD ( 1) C 10 - C 15 /193. BD*( 1) C 11 - H 21 1.81 1.15 0.041 12. BD ( 1) C 10 - C 15 /199. BD*( 1) C 14 - C 15 2.19 1.22 0.046 12. BD ( 1) C 10 - C 15 /200. BD*( 1) C 14 - H 17 1.80 1.15 0.041 12. BD ( 1) C 10 - C 15 /201. BD*( 1) C 15 - H 16 1.14 1.15 0.032 13. BD ( 2) C 10 - C 15 / 96. RY*( 3) C 11 0.79 1.90 0.038 13. BD ( 2) C 10 - C 15 /127. RY*( 4) C 14 1.51 1.16 0.041 13. BD ( 2) C 10 - C 15 /178. BD*( 1) C 1 - C 2 2.24 0.60 0.036 13. BD ( 2) C 10 - C 15 /181. BD*( 1) C 1 -Cl 22 3.91 0.40 0.038 13. BD ( 2) C 10 - C 15 /192. BD*( 2) C 11 - C 12 17.47 0.27 0.062 13. BD ( 2) C 10 - C 15 /197. BD*( 2) C 13 - C 14 21.89 0.26 0.068 14. BD ( 1) C 11 - C 12 / 84. RY*( 1) C 10 1.75 1.91 0.052 14. BD ( 1) C 11 - C 12 / 85. RY*( 2) C 10 0.53 1.79 0.028 14. BD ( 1) C 11 - C 12 /114. RY*( 1) C 13 0.90 2.00 0.038 14. BD ( 1) C 11 - C 12 /115. RY*( 2) C 13 1.51 1.71 0.046 14. BD ( 1) C 11 - C 12 /180. BD*( 1) C 1 - C 10 3.18 1.05 0.052 14. BD ( 1) C 11 - C 12 /188. BD*( 1) C 10 - C 11 2.40 1.22 0.048 14. BD ( 1) C 11 - C 12 /193. BD*( 1) C 11 - H 21 0.97 1.15 0.030 14. BD ( 1) C 11 - C 12 /194. BD*( 1) C 12 - C 13 2.22 1.21 0.046 14. BD ( 1) C 11 - C 12 /195. BD*( 1) C 12 - H 20 0.91 1.15 0.029 14. BD ( 1) C 11 - C 12 /198. BD*( 1) C 13 - C 18 3.34 1.06 0.053 15. BD ( 2) C 11 - C 12 /190. BD*( 2) C 10 - C 15 21.06 0.27 0.068 15. BD ( 2) C 11 - C 12 /197. BD*( 2) C 13 - C 14 18.93 0.26 0.063 16. BD ( 1) C 11 - H 21 / 84. RY*( 1) C 10 1.22 1.75 0.041 16. BD ( 1) C 11 - H 21 /104. RY*( 1) C 12 1.06 1.77 0.039 16. BD ( 1) C 11 - H 21 /188. BD*( 1) C 10 - C 11 0.96 1.06 0.029 16. BD ( 1) C 11 - H 21 /189. BD*( 1) C 10 - C 15 3.97 1.06 0.058 16. BD ( 1) C 11 - H 21 /191. BD*( 1) C 11 - C 12 0.67 1.06 0.024 16. BD ( 1) C 11 - H 21 /194. BD*( 1) C 12 - C 13 3.29 1.05 0.053 17. BD ( 1) C 12 - C 13 / 94. RY*( 1) C 11 0.62 1.94 0.031 17. BD ( 1) C 12 - C 13 / 95. RY*( 2) C 11 1.58 1.47 0.043 17. BD ( 1) C 12 - C 13 /125. RY*( 2) C 14 0.83 1.42 0.031 17. BD ( 1) C 12 - C 13 /147. RY*( 2) C 18 0.97 1.48 0.034 17. BD ( 1) C 12 - C 13 /191. BD*( 1) C 11 - C 12 1.75 1.23 0.042 17. BD ( 1) C 12 - C 13 /193. BD*( 1) C 11 - H 21 1.84 1.16 0.041 17. BD ( 1) C 12 - C 13 /195. BD*( 1) C 12 - H 20 0.99 1.16 0.030 17. BD ( 1) C 12 - C 13 /196. BD*( 1) C 13 - C 14 3.14 1.22 0.055 17. BD ( 1) C 12 - C 13 /198. BD*( 1) C 13 - C 18 1.17 1.08 0.032 17. BD ( 1) C 12 - C 13 /200. BD*( 1) C 14 - H 17 1.87 1.16 0.042 17. BD ( 1) C 12 - C 13 /202. BD*( 1) C 18 - N 19 3.05 1.54 0.061 17. BD ( 1) C 12 - C 13 /203. BD*( 2) C 18 - N 19 0.92 0.80 0.024 18. BD ( 1) C 12 - H 20 / 94. RY*( 1) C 11 0.96 1.77 0.037 18. BD ( 1) C 12 - H 20 /114. RY*( 1) C 13 1.39 1.84 0.045 18. BD ( 1) C 12 - H 20 /188. BD*( 1) C 10 - C 11 3.31 1.06 0.053 18. BD ( 1) C 12 - H 20 /191. BD*( 1) C 11 - C 12 0.67 1.06 0.024 18. BD ( 1) C 12 - H 20 /194. BD*( 1) C 12 - C 13 0.69 1.06 0.024 18. BD ( 1) C 12 - H 20 /196. BD*( 1) C 13 - C 14 3.72 1.06 0.056 19. BD ( 1) C 13 - C 14 /105. RY*( 2) C 12 0.84 1.42 0.031 19. BD ( 1) C 13 - C 14 /134. RY*( 1) C 15 1.00 1.93 0.039 19. BD ( 1) C 13 - C 14 /135. RY*( 2) C 15 1.07 1.59 0.037 19. BD ( 1) C 13 - C 14 /147. RY*( 2) C 18 0.97 1.48 0.034 19. BD ( 1) C 13 - C 14 /194. BD*( 1) C 12 - C 13 3.14 1.22 0.055 19. BD ( 1) C 13 - C 14 /195. BD*( 1) C 12 - H 20 1.86 1.16 0.042 19. BD ( 1) C 13 - C 14 /198. BD*( 1) C 13 - C 18 1.17 1.08 0.032 19. BD ( 1) C 13 - C 14 /199. BD*( 1) C 14 - C 15 1.77 1.23 0.042 19. BD ( 1) C 13 - C 14 /200. BD*( 1) C 14 - H 17 0.99 1.16 0.030 19. BD ( 1) C 13 - C 14 /201. BD*( 1) C 15 - H 16 1.89 1.16 0.042 19. BD ( 1) C 13 - C 14 /202. BD*( 1) C 18 - N 19 3.05 1.54 0.061 19. BD ( 1) C 13 - C 14 /203. BD*( 2) C 18 - N 19 0.92 0.80 0.024 20. BD ( 2) C 13 - C 14 /106. RY*( 3) C 12 0.81 1.98 0.039 20. BD ( 2) C 13 - C 14 /137. RY*( 4) C 15 1.30 1.08 0.037 20. BD ( 2) C 13 - C 14 /190. BD*( 2) C 10 - C 15 16.70 0.28 0.061 20. BD ( 2) C 13 - C 14 /192. BD*( 2) C 11 - C 12 19.77 0.28 0.067 20. BD ( 2) C 13 - C 14 /204. BD*( 3) C 18 - N 19 12.38 0.36 0.064 21. BD ( 1) C 13 - C 18 /104. RY*( 1) C 12 1.23 1.91 0.043 21. BD ( 1) C 13 - C 18 /124. RY*( 1) C 14 1.23 1.91 0.043 21. BD ( 1) C 13 - C 18 /156. RY*( 1) N 19 2.67 2.26 0.069 21. BD ( 1) C 13 - C 18 /191. BD*( 1) C 11 - C 12 2.14 1.20 0.045 21. BD ( 1) C 13 - C 18 /194. BD*( 1) C 12 - C 13 0.87 1.19 0.029 21. BD ( 1) C 13 - C 18 /196. BD*( 1) C 13 - C 14 0.86 1.19 0.029 21. BD ( 1) C 13 - C 18 /199. BD*( 1) C 14 - C 15 2.14 1.21 0.045 21. BD ( 1) C 13 - C 18 /202. BD*( 1) C 18 - N 19 2.18 1.51 0.051 22. BD ( 1) C 14 - C 15 / 85. RY*( 2) C 10 2.04 1.79 0.054 22. BD ( 1) C 14 - C 15 /114. RY*( 1) C 13 0.92 2.00 0.038 22. BD ( 1) C 14 - C 15 /115. RY*( 2) C 13 1.49 1.71 0.045 22. BD ( 1) C 14 - C 15 /180. BD*( 1) C 1 - C 10 3.35 1.06 0.053 22. BD ( 1) C 14 - C 15 /189. BD*( 1) C 10 - C 15 2.56 1.22 0.050 22. BD ( 1) C 14 - C 15 /196. BD*( 1) C 13 - C 14 2.24 1.21 0.047 22. BD ( 1) C 14 - C 15 /198. BD*( 1) C 13 - C 18 3.34 1.06 0.053 22. BD ( 1) C 14 - C 15 /200. BD*( 1) C 14 - H 17 0.92 1.15 0.029 22. BD ( 1) C 14 - C 15 /201. BD*( 1) C 15 - H 16 1.05 1.14 0.031 23. BD ( 1) C 14 - H 17 /114. RY*( 1) C 13 1.40 1.84 0.045 23. BD ( 1) C 14 - H 17 /134. RY*( 1) C 15 1.00 1.77 0.038 23. BD ( 1) C 14 - H 17 /189. BD*( 1) C 10 - C 15 3.40 1.06 0.054 23. BD ( 1) C 14 - H 17 /194. BD*( 1) C 12 - C 13 3.70 1.06 0.056 23. BD ( 1) C 14 - H 17 /196. BD*( 1) C 13 - C 14 0.69 1.06 0.024 23. BD ( 1) C 14 - H 17 /199. BD*( 1) C 14 - C 15 0.70 1.07 0.024 24. BD ( 1) C 15 - H 16 / 84. RY*( 1) C 10 1.48 1.76 0.046 24. BD ( 1) C 15 - H 16 /124. RY*( 1) C 14 1.15 1.77 0.040 24. BD ( 1) C 15 - H 16 /187. BD*( 1) C 6 - H 9 0.57 1.00 0.021 24. BD ( 1) C 15 - H 16 /188. BD*( 1) C 10 - C 11 3.75 1.07 0.056 24. BD ( 1) C 15 - H 16 /189. BD*( 1) C 10 - C 15 1.11 1.07 0.031 24. BD ( 1) C 15 - H 16 /196. BD*( 1) C 13 - C 14 3.23 1.06 0.052 24. BD ( 1) C 15 - H 16 /199. BD*( 1) C 14 - C 15 0.69 1.07 0.024 25. BD ( 1) C 18 - N 19 /114. RY*( 1) C 13 0.65 2.32 0.035 25. BD ( 1) C 18 - N 19 /117. RY*( 4) C 13 0.53 2.18 0.030 25. BD ( 1) C 18 - N 19 /146. RY*( 1) C 18 1.09 1.66 0.038 25. BD ( 1) C 18 - N 19 /198. BD*( 1) C 13 - C 18 3.03 1.38 0.058 26. BD ( 2) C 18 - N 19 /194. BD*( 1) C 12 - C 13 2.09 0.84 0.038 26. BD ( 2) C 18 - N 19 /196. BD*( 1) C 13 - C 14 2.08 0.84 0.038 27. BD ( 3) C 18 - N 19 /118. RY*( 5) C 13 0.60 1.27 0.025 27. BD ( 3) C 18 - N 19 /197. BD*( 2) C 13 - C 14 5.42 0.33 0.042 28. CR ( 1) C 1 / 60. RY*( 3) C 2 0.77 11.22 0.083 28. CR ( 1) C 1 / 73. RY*( 3) C 6 0.85 11.27 0.087 28. CR ( 1) C 1 / 84. RY*( 1) C 10 0.97 11.36 0.094 28. CR ( 1) C 1 /181. BD*( 1) C 1 -Cl 22 1.62 10.28 0.117 28. CR ( 1) C 1 /188. BD*( 1) C 10 - C 11 0.54 10.66 0.068 28. CR ( 1) C 1 /189. BD*( 1) C 10 - C 15 0.53 10.66 0.068 29. CR ( 1) C 2 / 48. RY*( 1) C 1 0.52 10.94 0.067 29. CR ( 1) C 2 / 49. RY*( 2) C 1 1.21 10.87 0.102 30. CR ( 1) C 6 / 48. RY*( 1) C 1 1.66 10.94 0.120 31. CR ( 1) C 10 / 49. RY*( 2) C 1 1.47 10.89 0.113 31. CR ( 1) C 10 / 95. RY*( 2) C 11 1.51 10.84 0.114 31. CR ( 1) C 10 /135. RY*( 2) C 15 1.25 10.96 0.105 31. CR ( 1) C 10 /191. BD*( 1) C 11 - C 12 0.57 10.60 0.070 31. CR ( 1) C 10 /193. BD*( 1) C 11 - H 21 0.57 10.53 0.069 31. CR ( 1) C 10 /199. BD*( 1) C 14 - C 15 0.59 10.61 0.071 31. CR ( 1) C 10 /201. BD*( 1) C 15 - H 16 0.61 10.53 0.072 32. CR ( 1) C 11 / 85. RY*( 2) C 10 2.19 11.17 0.140 32. CR ( 1) C 11 /105. RY*( 2) C 12 1.54 10.79 0.115 32. CR ( 1) C 11 /180. BD*( 1) C 1 - C 10 0.83 10.44 0.084 32. CR ( 1) C 11 /189. BD*( 1) C 10 - C 15 0.90 10.60 0.088 32. CR ( 1) C 11 /194. BD*( 1) C 12 - C 13 0.70 10.59 0.077 32. CR ( 1) C 11 /195. BD*( 1) C 12 - H 20 0.56 10.53 0.069 33. CR ( 1) C 12 / 95. RY*( 2) C 11 1.09 10.84 0.097 33. CR ( 1) C 12 / 98. RY*( 5) C 11 0.57 11.16 0.071 33. CR ( 1) C 12 /115. RY*( 2) C 13 1.62 11.10 0.120 33. CR ( 1) C 12 /188. BD*( 1) C 10 - C 11 0.70 10.61 0.077 33. CR ( 1) C 12 /193. BD*( 1) C 11 - H 21 0.59 10.54 0.070 33. CR ( 1) C 12 /196. BD*( 1) C 13 - C 14 0.81 10.60 0.083 33. CR ( 1) C 12 /198. BD*( 1) C 13 - C 18 0.85 10.45 0.085 34. CR ( 1) C 13 /105. RY*( 2) C 12 1.32 10.83 0.107 34. CR ( 1) C 13 /125. RY*( 2) C 14 1.30 10.83 0.106 34. CR ( 1) C 13 /146. RY*( 1) C 18 0.94 10.77 0.090 34. CR ( 1) C 13 /191. BD*( 1) C 11 - C 12 0.56 10.64 0.069 34. CR ( 1) C 13 /195. BD*( 1) C 12 - H 20 0.59 10.57 0.070 34. CR ( 1) C 13 /199. BD*( 1) C 14 - C 15 0.56 10.65 0.069 34. CR ( 1) C 13 /200. BD*( 1) C 14 - H 17 0.59 10.57 0.071 34. CR ( 1) C 13 /202. BD*( 1) C 18 - N 19 2.60 10.95 0.151 35. CR ( 1) C 14 /115. RY*( 2) C 13 1.63 11.10 0.120 35. CR ( 1) C 14 /135. RY*( 2) C 15 1.32 10.97 0.107 35. CR ( 1) C 14 /138. RY*( 5) C 15 0.56 11.12 0.070 35. CR ( 1) C 14 /189. BD*( 1) C 10 - C 15 0.72 10.61 0.079 35. CR ( 1) C 14 /194. BD*( 1) C 12 - C 13 0.81 10.60 0.083 35. CR ( 1) C 14 /198. BD*( 1) C 13 - C 18 0.84 10.45 0.085 35. CR ( 1) C 14 /201. BD*( 1) C 15 - H 16 0.61 10.53 0.072 36. CR ( 1) C 15 / 84. RY*( 1) C 10 1.35 11.29 0.110 36. CR ( 1) C 15 / 85. RY*( 2) C 10 0.96 11.17 0.093 36. CR ( 1) C 15 /125. RY*( 2) C 14 1.56 10.79 0.116 36. CR ( 1) C 15 /144. RY*( 1) H 16 0.54 10.72 0.068 36. CR ( 1) C 15 /180. BD*( 1) C 1 - C 10 0.90 10.44 0.088 36. CR ( 1) C 15 /188. BD*( 1) C 10 - C 11 0.88 10.60 0.087 36. CR ( 1) C 15 /196. BD*( 1) C 13 - C 14 0.70 10.59 0.077 36. CR ( 1) C 15 /200. BD*( 1) C 14 - H 17 0.56 10.53 0.069 37. CR ( 1) C 18 /114. RY*( 1) C 13 0.96 11.42 0.094 37. CR ( 1) C 18 /156. RY*( 1) N 19 0.91 11.70 0.092 37. CR ( 1) C 18 /158. RY*( 3) N 19 0.65 11.50 0.077 37. CR ( 1) C 18 /202. BD*( 1) C 18 - N 19 0.64 10.95 0.075 38. CR ( 1) N 19 /146. RY*( 1) C 18 6.40 14.74 0.275 38. CR ( 1) N 19 /198. BD*( 1) C 13 - C 18 3.99 14.46 0.216 40. CR ( 2)Cl 22 / 48. RY*( 1) C 1 0.57 11.45 0.072 40. CR ( 2)Cl 22 / 50. RY*( 3) C 1 1.98 11.44 0.134 44. LP ( 1) N 19 /146. RY*( 1) C 18 15.72 1.17 0.121 44. LP ( 1) N 19 /150. RY*( 5) C 18 0.53 4.33 0.043 44. LP ( 1) N 19 /198. BD*( 1) C 13 - C 18 11.91 0.89 0.092 45. LP ( 1)Cl 22 / 48. RY*( 1) C 1 1.16 1.81 0.041 45. LP ( 1)Cl 22 / 50. RY*( 3) C 1 3.72 1.80 0.073 46. LP ( 2)Cl 22 / 48. RY*( 1) C 1 0.89 1.20 0.029 46. LP ( 2)Cl 22 /178. BD*( 1) C 1 - C 2 4.33 0.65 0.048 46. LP ( 2)Cl 22 /179. BD*( 1) C 1 - C 6 2.28 0.66 0.035 46. LP ( 2)Cl 22 /184. BD*( 1) C 2 - H 5 1.06 0.76 0.026 46. LP ( 2)Cl 22 /186. BD*( 1) C 6 - H 8 0.54 0.75 0.018 47. LP ( 3)Cl 22 / 49. RY*( 2) C 1 0.87 1.13 0.028 47. LP ( 3)Cl 22 /179. BD*( 1) C 1 - C 6 2.29 0.66 0.035 47. LP ( 3)Cl 22 /180. BD*( 1) C 1 - C 10 4.78 0.68 0.051 47. LP ( 3)Cl 22 /186. BD*( 1) C 6 - H 8 0.60 0.75 0.019 47. LP ( 3)Cl 22 /190. BD*( 2) C 10 - C 15 0.95 0.33 0.017 190. BD*( 2) C 10 - C 15 / 86. RY*( 3) C 10 0.50 0.76 0.042 190. BD*( 2) C 10 - C 15 /136. RY*( 3) C 15 0.58 1.79 0.070 190. BD*( 2) C 10 - C 15 /137. RY*( 4) C 15 1.07 0.80 0.064 190. BD*( 2) C 10 - C 15 /178. BD*( 1) C 1 - C 2 1.01 0.33 0.038 190. BD*( 2) C 10 - C 15 /181. BD*( 1) C 1 -Cl 22 3.01 0.13 0.040 192. BD*( 2) C 11 - C 12 / 97. RY*( 4) C 11 1.67 0.94 0.092 192. BD*( 2) C 11 - C 12 /107. RY*( 4) C 12 1.90 0.86 0.094 197. BD*( 2) C 13 - C 14 /126. RY*( 3) C 14 0.88 1.68 0.079 197. BD*( 2) C 13 - C 14 /127. RY*( 4) C 14 0.85 0.90 0.057 197. BD*( 2) C 13 - C 14 /137. RY*( 4) C 15 0.52 0.81 0.042 197. BD*( 2) C 13 - C 14 /204. BD*( 3) C 18 - N 19 13.98 0.09 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H10NCl) 1. BD ( 1) C 1 - C 2 1.97684 -0.62606 190(v),185(v),180(g),189(v) 86(v),71(v),179(g),168(v) 182(g),183(g) 2. BD ( 1) C 1 - C 6 1.98300 -0.62718 188(v),182(v),180(g),85(v) 178(g),58(v),187(g),185(g) 3. BD ( 1) C 1 - C 10 1.97367 -0.64299 191(v),188(g),199(v),189(g) 183(v),94(v),187(v),134(v) 178(g),179(g),59(v),72(v) 169(v) 4. BD ( 1) C 1 -Cl 22 1.97957 -0.71684 190(v),186(v),184(v),189(v) 58(v),86(v) 5. BD ( 1) C 2 - H 3 1.98858 -0.51741 179(v),49(v) 6. BD ( 1) C 2 - H 4 1.98771 -0.51578 180(v),50(v) 7. BD ( 1) C 2 - H 5 1.98185 -0.51916 181(v),48(v) 8. BD ( 1) C 6 - H 7 1.98877 -0.51868 178(v) 9. BD ( 1) C 6 - H 8 1.98155 -0.52399 181(v),201(r) 10. BD ( 1) C 6 - H 9 1.98894 -0.51713 180(v),48(v) 11. BD ( 1) C 10 - C 11 1.97870 -0.70096 189(g),191(g),201(v),195(v) 180(g),105(v),48(v),193(g) 179(v),104(v),135(v) 12. BD ( 1) C 10 - C 15 1.97677 -0.70157 188(g),199(g),180(g),193(v) 200(v),125(v),201(g),181(v) 124(v),48(v) 13. BD ( 2) C 10 - C 15 1.64370 -0.26471 197(v),192(v),181(v),178(v) 127(v),96(v) 14. BD ( 1) C 11 - C 12 1.97890 -0.69713 198(v),180(v),188(g),194(g) 84(v),115(v),193(g),195(g) 114(v),85(v) 15. BD ( 2) C 11 - C 12 1.65696 -0.26416 190(v),197(v) 16. BD ( 1) C 11 - H 21 1.98194 -0.54240 189(v),194(v),84(v),104(v) 188(g),191(g) 17. BD ( 1) C 12 - C 13 1.97626 -0.71198 196(g),202(v),200(v),193(v) 191(g),95(v),198(g),195(g) 147(v),203(v),125(v),94(v) 18. BD ( 1) C 12 - H 20 1.98310 -0.54375 196(v),188(v),114(v),94(v) 194(g),191(g) 19. BD ( 1) C 13 - C 14 1.97620 -0.71172 194(g),202(v),201(v),195(v) 199(g),198(g),135(v),134(v) 200(g),147(v),203(v),105(v) 20. BD ( 2) C 13 - C 14 1.66268 -0.27079 192(v),190(v),204(v),137(v) 106(v) 21. BD ( 1) C 13 - C 18 1.98653 -0.68211 156(v),202(g),199(v),191(v) 124(v),104(v),194(g),196(g) 22. BD ( 1) C 14 - C 15 1.97848 -0.69827 180(v),198(v),189(g),196(g) 85(v),115(v),201(g),200(g) 114(v) 23. BD ( 1) C 14 - H 17 1.98300 -0.54449 194(v),189(v),114(v),134(v) 199(g),196(g) 24. BD ( 1) C 15 - H 16 1.98110 -0.54625 188(v),196(v),84(v),124(v) 189(g),199(g),187(r) 25. BD ( 1) C 18 - N 19 1.99775 -1.01642 198(g),146(g),114(v),117(v) 26. BD ( 2) C 18 - N 19 1.99081 -0.33309 194(v),196(v) 27. BD ( 3) C 18 - N 19 1.97135 -0.33166 197(v),118(v) 28. CR ( 1) C 1 1.99888 -10.14405 181(g),84(v),73(v),60(v) 188(v),189(v) 29. CR ( 1) C 2 1.99932 -10.06408 49(v),48(v) 30. CR ( 1) C 6 1.99934 -10.06320 48(v) 31. CR ( 1) C 10 1.99899 -10.08373 95(v),49(v),135(v),201(v) 199(v),191(v),193(v) 32. CR ( 1) C 11 1.99906 -10.07981 85(v),105(v),189(v),180(v) 194(v),195(v) 33. CR ( 1) C 12 1.99907 -10.08834 115(v),95(v),198(v),196(v) 188(v),193(v),98(v) 34. CR ( 1) C 13 1.99884 -10.12230 202(v),105(v),125(v),146(v) 200(v),195(v),199(v),191(v) 35. CR ( 1) C 14 1.99907 -10.08827 115(v),135(v),198(v),194(v) 189(v),201(v),138(v) 36. CR ( 1) C 15 1.99906 -10.07938 125(v),84(v),85(v),180(v) 188(v),196(v),200(v),144(v) 37. CR ( 1) C 18 1.99939 -10.12211 114(v),156(v),158(v),202(g) 38. CR ( 1) N 19 1.99966 -14.09739 146(v),198(v) 39. CR ( 1)Cl 22 2.00000 -100.09125 40. CR ( 2)Cl 22 1.99977 -10.56780 50(v),48(v) 41. CR ( 3)Cl 22 1.99997 -7.21026 42. CR ( 4)Cl 22 1.99995 -7.21205 43. CR ( 5)Cl 22 1.99995 -7.21216 44. LP ( 1) N 19 1.96872 -0.52327 146(v),198(v),150(v) 45. LP ( 1)Cl 22 1.99235 -0.93413 50(v),48(v) 46. LP ( 2)Cl 22 1.96702 -0.31865 178(v),179(v),184(r),48(v) 186(r) 47. LP ( 3)Cl 22 1.96226 -0.31867 180(v),179(v),190(r),49(v) 186(r) 48. RY*( 1) C 1 0.00788 0.87942 49. RY*( 2) C 1 0.00555 0.80842 50. RY*( 3) C 1 0.00522 0.86898 51. RY*( 4) C 1 0.00094 1.91411 52. RY*( 5) C 1 0.00065 1.94901 53. RY*( 6) C 1 0.00053 2.11019 54. RY*( 7) C 1 0.00048 2.20464 55. RY*( 8) C 1 0.00037 1.95329 56. RY*( 9) C 1 0.00021 1.68842 57. RY*( 10) C 1 0.00001 4.24908 58. RY*( 1) C 2 0.00284 0.74930 59. RY*( 2) C 2 0.00229 0.84345 60. RY*( 3) C 2 0.00100 1.07374 61. RY*( 4) C 2 0.00017 1.36367 62. RY*( 5) C 2 0.00013 1.69310 63. RY*( 6) C 2 0.00008 1.99972 64. RY*( 7) C 2 0.00002 2.20415 65. RY*( 8) C 2 0.00000 3.94183 66. RY*( 9) C 2 0.00001 1.87881 67. RY*( 10) C 2 0.00000 1.92280 68. RY*( 1) H 3 0.00093 0.67614 69. RY*( 1) H 4 0.00116 0.64181 70. RY*( 1) H 5 0.00086 0.64203 71. RY*( 1) C 6 0.00271 0.81170 72. RY*( 2) C 6 0.00238 0.88832 73. RY*( 3) C 6 0.00101 1.12378 74. RY*( 4) C 6 0.00020 1.36427 75. RY*( 5) C 6 0.00011 1.80828 76. RY*( 6) C 6 0.00004 1.92019 77. RY*( 7) C 6 0.00003 2.00341 78. RY*( 8) C 6 0.00002 2.18331 79. RY*( 9) C 6 0.00001 1.92703 80. RY*( 10) C 6 0.00000 3.80866 81. RY*( 1) H 7 0.00120 0.67776 82. RY*( 1) H 8 0.00097 0.69500 83. RY*( 1) H 9 0.00103 0.63493 84. RY*( 1) C 10 0.00525 1.21252 85. RY*( 2) C 10 0.00481 1.09050 86. RY*( 3) C 10 0.00316 0.76250 87. RY*( 4) C 10 0.00141 1.06892 88. RY*( 5) C 10 0.00068 1.89046 89. RY*( 6) C 10 0.00022 2.19688 90. RY*( 7) C 10 0.00014 2.05658 91. RY*( 8) C 10 0.00008 2.21165 92. RY*( 9) C 10 0.00006 3.09046 93. RY*( 10) C 10 0.00002 3.43539 94. RY*( 1) C 11 0.00486 1.22924 95. RY*( 2) C 11 0.00301 0.75589 96. RY*( 3) C 11 0.00057 1.63573 97. RY*( 4) C 11 0.00042 0.94515 98. RY*( 5) C 11 0.00029 1.07498 99. RY*( 6) C 11 0.00008 2.37590 100. RY*( 7) C 11 0.00003 4.11384 101. RY*( 8) C 11 0.00002 1.79358 102. RY*( 9) C 11 0.00003 2.19912 103. RY*( 10) C 11 0.00002 2.20435 104. RY*( 1) C 12 0.00459 1.22374 105. RY*( 2) C 12 0.00247 0.71255 106. RY*( 3) C 12 0.00068 1.70971 107. RY*( 4) C 12 0.00038 0.86891 108. RY*( 5) C 12 0.00029 1.13650 109. RY*( 6) C 12 0.00009 2.31830 110. RY*( 7) C 12 0.00004 3.35650 111. RY*( 8) C 12 0.00002 2.15060 112. RY*( 9) C 12 0.00001 1.76666 113. RY*( 10) C 12 0.00001 2.97378 114. RY*( 1) C 13 0.00571 1.29979 115. RY*( 2) C 13 0.00253 1.01465 116. RY*( 3) C 13 0.00069 1.87758 117. RY*( 4) C 13 0.00058 1.16000 118. RY*( 5) C 13 0.00054 0.93741 119. RY*( 6) C 13 0.00032 2.32528 120. RY*( 7) C 13 0.00026 1.59001 121. RY*( 8) C 13 0.00007 2.52640 122. RY*( 9) C 13 0.00004 3.05439 123. RY*( 10) C 13 0.00001 3.01036 124. RY*( 1) C 14 0.00469 1.22428 125. RY*( 2) C 14 0.00245 0.71157 126. RY*( 3) C 14 0.00072 1.67912 127. RY*( 4) C 14 0.00039 0.89672 128. RY*( 5) C 14 0.00030 1.17027 129. RY*( 6) C 14 0.00008 2.29388 130. RY*( 7) C 14 0.00004 3.34852 131. RY*( 8) C 14 0.00002 2.18296 132. RY*( 9) C 14 0.00001 1.76707 133. RY*( 10) C 14 0.00001 2.95646 134. RY*( 1) C 15 0.00447 1.22132 135. RY*( 2) C 15 0.00259 0.88078 136. RY*( 3) C 15 0.00058 1.80018 137. RY*( 4) C 15 0.00041 0.80564 138. RY*( 5) C 15 0.00029 1.03089 139. RY*( 6) C 15 0.00008 2.40913 140. RY*( 7) C 15 0.00004 3.35160 141. RY*( 8) C 15 0.00004 2.22131 142. RY*( 9) C 15 0.00001 1.74971 143. RY*( 10) C 15 0.00001 2.96306 144. RY*( 1) H 16 0.00087 0.63707 145. RY*( 1) H 17 0.00067 0.54375 146. RY*( 1) C 18 0.01713 0.64290 147. RY*( 2) C 18 0.00331 0.76933 148. RY*( 3) C 18 0.00071 2.09144 149. RY*( 4) C 18 0.00068 1.04924 150. RY*( 5) C 18 0.00009 3.80269 151. RY*( 6) C 18 0.00005 0.81836 152. RY*( 7) C 18 0.00000 2.26693 153. RY*( 8) C 18 0.00001 1.74154 154. RY*( 9) C 18 0.00001 2.89030 155. RY*( 10) C 18 0.00000 1.91626 156. RY*( 1) N 19 0.00199 1.57655 157. RY*( 2) N 19 0.00026 0.81067 158. RY*( 3) N 19 0.00011 1.37535 159. RY*( 4) N 19 0.00002 0.80293 160. RY*( 5) N 19 0.00000 3.91813 161. RY*( 6) N 19 0.00000 1.92031 162. RY*( 7) N 19 0.00000 1.83891 163. RY*( 8) N 19 0.00000 1.74688 164. RY*( 9) N 19 0.00000 2.06024 165. RY*( 10) N 19 0.00000 1.82958 166. RY*( 1) H 20 0.00066 0.54487 167. RY*( 1) H 21 0.00110 0.58737 168. RY*( 1)Cl 22 0.00283 0.68086 169. RY*( 2)Cl 22 0.00262 0.67369 170. RY*( 3)Cl 22 0.00112 0.55324 171. RY*( 4)Cl 22 0.00011 1.01133 172. RY*( 5)Cl 22 0.00008 0.97680 173. RY*( 6)Cl 22 0.00005 0.90649 174. RY*( 7)Cl 22 0.00004 0.76385 175. RY*( 8)Cl 22 0.00000 4.23678 176. RY*( 9)Cl 22 0.00001 0.68283 177. RY*( 10)Cl 22 0.00001 0.89095 178. BD*( 1) C 1 - C 2 0.02882 0.33410 179. BD*( 1) C 1 - C 6 0.02625 0.33665 180. BD*( 1) C 1 - C 10 0.04502 0.35774 181. BD*( 1) C 1 -Cl 22 0.04770 0.13279 182. BD*( 1) C 2 - H 3 0.00594 0.44556 183. BD*( 1) C 2 - H 4 0.00684 0.44568 184. BD*( 1) C 2 - H 5 0.00815 0.43947 185. BD*( 1) C 6 - H 7 0.00622 0.43890 186. BD*( 1) C 6 - H 8 0.00892 0.42916 187. BD*( 1) C 6 - H 9 0.00632 0.44976 188. BD*( 1) C 10 - C 11 0.02043 0.51994 189. BD*( 1) C 10 - C 15 0.02101 0.51898 190. BD*( 2) C 10 - C 15 0.33565 0.00696 192(v),197(v),181(v),137(g) 178(v),136(g) 191. BD*( 1) C 11 - C 12 0.01183 0.51935 192. BD*( 2) C 11 - C 12 0.29446 0.00446 190(v),197(v),107(g),97(g) 193. BD*( 1) C 11 - H 21 0.01110 0.45077 194. BD*( 1) C 12 - C 13 0.01984 0.51180 195. BD*( 1) C 12 - H 20 0.00944 0.45108 196. BD*( 1) C 13 - C 14 0.01980 0.51164 197. BD*( 2) C 13 - C 14 0.37599 -0.00144 192(v),190(v),204(v),126(g) 127(g),137(v) 198. BD*( 1) C 13 - C 18 0.03249 0.36379 199. BD*( 1) C 14 - C 15 0.01230 0.52289 200. BD*( 1) C 14 - H 17 0.00945 0.44979 201. BD*( 1) C 15 - H 16 0.01183 0.44533 202. BD*( 1) C 18 - N 19 0.00608 0.82815 203. BD*( 2) C 18 - N 19 0.00971 0.08469 204. BD*( 3) C 18 - N 19 0.05576 0.08517 ------------------------------- Total Lewis 92.41539 ( 98.3142%) Valence non-Lewis 1.44733 ( 1.5397%) Rydberg non-Lewis 0.13728 ( 0.1460%) ------------------------------- Total unit 1 94.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C10H10Cl1N1\AVANAARTSEN\11-Ma r-2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connect ivity\\C10H10NCl\\0,1\C\C,1,1.54\H,2,1.09,1,109.47122063\H,2,1.09,1,10 9.47122063,3,120.,0\H,2,1.09,1,109.47122063,3,-120.,0\C,1,1.54,2,109.4 7122063,3,179.9999991,0\H,6,1.09,1,109.47122063,2,-179.9999991,0\H,6,1 .09,1,109.47122063,2,-60.,0\H,6,1.09,1,109.47122063,2,60.,0\C,1,1.54,2 ,109.47122063,3,60.,0\C,10,1.4245,1,120.,2,-63.15101135,0\C,11,1.4245, 10,120.,1,-180.,0\C,12,1.4245,11,120.,10,-0.00000191,0\C,13,1.4245,12, 120.,11,0.00000171,0\C,14,1.4245,13,120.,12,-0.00000085,0\H,15,1.09,14 ,120.,13,180.,0\H,14,1.09,13,120.,12,-180.,0\C,13,1.54,12,120.,11,180. ,0\N,18,1.1856,12,151.2886035,11,180.,0\H,12,1.09,11,120.,10,180.,0\H, 11,1.09,12,120.,13,-180.,0\Cl,1,1.76,2,109.47122063,3,-60.,0\\Version= ES64L-G16RevB.01\State=1-A\HF=-902.0142327\RMSD=3.989e-09\Dipole=-1.24 45082,0.9796525,0.9168527\Quadrupole=7.1227241,-11.8535129,4.7307888,7 .922293,4.2423117,-3.393405\PG=C01 [X(C10H10Cl1N1)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 3 minutes 30.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 30.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 14:55:30 2019.