Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/475108/Gau-5773.inp" -scrdir="/scratch/webmo-13362/475108/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5774. Copyright (c) 1988-2019, 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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-Apr-2020 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------------------- C8H10NBr 4'-bromo-N,N-dimethylaniline ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 11 B13 10 A12 9 D11 0 Br 10 B14 11 A13 12 D12 0 H 9 B15 10 A14 11 D13 0 H 8 B16 9 A15 10 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.45275 B2 1.45275 B3 1.09672 B4 1.09171 B5 1.10211 B6 1.38946 B7 1.41395 B8 1.39196 B9 1.39177 B10 1.39177 B11 1.41395 B12 1.0832 B13 1.08499 B14 1.91549 B15 1.08499 B16 1.0832 B17 1.09672 B18 1.10211 B19 1.09171 A1 118.32418 A2 111.01393 A3 109.0788 A4 112.91487 A5 119.2872 A6 121.38565 A7 121.31298 A8 120.06319 A9 120.01136 A10 117.22723 A11 120.53281 A12 120.15785 A13 119.99373 A14 120.15785 A15 118.15421 A16 111.01393 A17 112.91487 A18 109.0788 D1 -138.96881 D2 -20.7645 D3 99.60799 D4 159.96297 D5 10.34154 D6 178.5094 D7 0.43704 D8 0.22665 D9 -1.05676 D10 -178.95278 D11 179.48216 D12 -179.83093 D13 -179.48216 D14 -179.57228 D15 138.96881 D16 -99.60799 D17 20.7645 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.452753 3 6 0 1.278825 0.000000 2.142026 4 1 0 1.258598 -0.672078 3.008447 5 1 0 2.050674 -0.365782 1.462106 6 1 0 1.576181 1.000894 2.494773 7 6 0 -1.138507 0.415216 2.132461 8 6 0 -2.361854 0.630727 1.457017 9 6 0 -3.509204 1.017073 2.143959 10 6 0 -3.465806 1.207895 3.521897 11 6 0 -2.273429 1.017073 4.213876 12 6 0 -1.124359 0.630727 3.529816 13 1 0 -0.211704 0.497852 4.097901 14 1 0 -2.234888 1.173318 5.286862 15 35 0 -5.044696 1.744254 4.464521 16 1 0 -4.435444 1.173318 1.600943 17 1 0 -2.428909 0.497852 0.384094 18 1 0 -0.772288 -0.672078 -0.393277 19 1 0 -0.169432 1.000894 -0.429120 20 1 0 0.964729 -0.365782 -0.356846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452753 0.000000 3 C 2.494728 1.452753 0.000000 4 H 3.329642 2.110910 1.096715 0.000000 5 H 2.544959 2.083062 1.091713 1.764192 0.000000 6 H 3.116092 2.138210 1.102107 1.778639 1.777456 7 C 2.452752 1.389462 2.452752 2.774108 3.351150 8 C 2.845887 2.444625 3.757872 4.148724 4.523656 9 C 4.236214 3.718430 4.894861 5.131521 5.769702 10 C 5.086707 4.213334 5.086707 5.110570 6.095142 11 C 4.894861 3.718430 4.236214 4.096524 5.308710 12 C 3.757872 2.444625 2.845887 2.765431 3.917817 13 H 4.133457 2.699905 2.508980 2.171965 3.579334 14 H 5.858525 4.590403 4.859306 4.560823 5.946733 15 Br 6.958687 6.128795 6.958687 6.905819 7.988181 16 H 4.859306 4.590403 5.858525 6.148875 6.667671 17 H 2.508980 2.699905 4.133457 4.674791 4.687711 18 H 1.096715 2.110910 3.329642 3.961846 3.391958 19 H 1.102107 2.138210 3.116092 4.081051 3.220778 20 H 1.091713 2.083062 2.544959 3.391958 2.118458 6 7 8 9 10 6 H 0.000000 7 C 2.800682 0.000000 8 C 4.089264 1.413947 0.000000 9 C 5.097497 2.445929 1.391964 0.000000 10 C 5.149705 2.824039 2.411547 1.391765 0.000000 11 C 4.216050 2.445929 2.785202 2.410746 1.391765 12 C 2.915691 1.413947 2.414102 2.785202 2.411547 13 H 2.453488 2.174569 3.408089 3.867944 3.380107 14 H 4.727551 3.424474 3.870173 3.395016 2.152082 15 Br 6.947554 4.739532 4.181227 2.876028 1.915493 16 H 6.080155 3.424474 2.148230 1.084987 2.152082 17 H 4.555080 2.174569 1.083197 2.129261 3.380107 18 H 4.081051 2.774108 2.765431 4.096524 5.110570 19 H 3.405336 2.800682 2.915691 4.216050 5.149705 20 H 3.220778 3.351150 3.917817 5.308710 6.095142 11 12 13 14 15 11 C 0.000000 12 C 1.391964 0.000000 13 H 2.129261 1.083197 0.000000 14 H 1.084987 2.148230 2.441958 0.000000 15 Br 2.876028 4.181227 5.004572 2.982823 0.000000 16 H 3.395016 3.870173 4.952881 4.292836 2.982823 17 H 3.867944 3.408089 4.325316 4.952881 5.004572 18 H 5.131521 4.148724 4.674791 6.148875 6.905819 19 H 5.097497 4.089264 4.555080 6.080155 6.947554 20 H 5.769702 4.523656 4.687711 6.667671 7.988181 16 17 18 19 20 16 H 0.000000 17 H 2.441958 0.000000 18 H 4.560823 2.171965 0.000000 19 H 4.727551 2.453488 1.778639 0.000000 20 H 5.946733 3.579334 1.764192 1.777456 0.000000 Stoichiometry C8H10BrN Framework group CS[SG(C2BrN),X(C6H10)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134522 -3.846209 1.247364 2 7 0 0.072172 -3.130771 0.000000 3 6 0 -0.134522 -3.846209 -1.247364 4 1 0 0.639243 -3.589375 -1.980923 5 1 0 -0.063791 -4.919261 -1.059229 6 1 0 -1.116767 -3.639973 -1.702668 7 6 0 0.041299 -1.741652 0.000000 8 6 0 0.029696 -1.005350 1.207051 9 6 0 0.029696 0.386613 1.205373 10 6 0 0.032078 1.082372 -0.000000 11 6 0 0.029696 0.386613 -1.205373 12 6 0 0.029696 -1.005350 -1.207051 13 1 0 0.020678 -1.515301 -2.162658 14 1 0 0.023066 0.926602 -2.146418 15 35 0 0.027178 2.997859 -0.000000 16 1 0 0.023066 0.926602 2.146418 17 1 0 0.020678 -1.515301 2.162658 18 1 0 0.639243 -3.589375 1.980923 19 1 0 -1.116767 -3.639973 1.702668 20 1 0 -0.063791 -4.919261 1.059229 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4701872 0.3667344 0.3333123 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 0.4173511460D+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 **** 3 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 **** 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 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 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 75 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 75 symmetry adapted basis functions of A" symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 717.3781594749 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 185 RedAO= T EigKep= 4.27D-04 NBF= 110 75 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 110 75 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2937.32086458 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0066 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.89702 -61.85878 -56.38008 -56.37604 -56.37591 Alpha occ. eigenvalues -- -14.35774 -10.23130 -10.22702 -10.22283 -10.22282 Alpha occ. eigenvalues -- -10.19409 -10.19409 -10.18768 -10.18767 -8.57017 Alpha occ. eigenvalues -- -6.52402 -6.51135 -6.51129 -2.63975 -2.63609 Alpha occ. eigenvalues -- -2.63606 -2.62595 -2.62595 -0.95113 -0.85574 Alpha occ. eigenvalues -- -0.78549 -0.75351 -0.72640 -0.72299 -0.65235 Alpha occ. eigenvalues -- -0.60939 -0.57415 -0.52941 -0.48709 -0.46898 Alpha occ. eigenvalues -- -0.45825 -0.45260 -0.42979 -0.42566 -0.41290 Alpha occ. eigenvalues -- -0.40020 -0.38842 -0.37599 -0.35450 -0.34463 Alpha occ. eigenvalues -- -0.31453 -0.27411 -0.26247 -0.25228 -0.19093 Alpha virt. eigenvalues -- -0.00231 0.01178 0.01918 0.08585 0.10336 Alpha virt. eigenvalues -- 0.12011 0.12838 0.15025 0.15473 0.16527 Alpha virt. eigenvalues -- 0.16633 0.17318 0.17363 0.18798 0.21830 Alpha virt. eigenvalues -- 0.24292 0.24413 0.29359 0.29449 0.31906 Alpha virt. eigenvalues -- 0.33066 0.36859 0.42741 0.45245 0.46452 Alpha virt. eigenvalues -- 0.47713 0.47802 0.48848 0.50051 0.50270 Alpha virt. eigenvalues -- 0.51420 0.54335 0.55205 0.55400 0.55726 Alpha virt. eigenvalues -- 0.56480 0.58271 0.59678 0.59928 0.61544 Alpha virt. eigenvalues -- 0.63832 0.65230 0.69156 0.70908 0.72210 Alpha virt. eigenvalues -- 0.72973 0.74201 0.79670 0.79976 0.80133 Alpha virt. eigenvalues -- 0.82402 0.83305 0.83489 0.84885 0.86694 Alpha virt. eigenvalues -- 0.87095 0.87928 0.90941 0.91527 0.93786 Alpha virt. eigenvalues -- 0.96068 0.97216 0.97872 1.01386 1.01866 Alpha virt. eigenvalues -- 1.06004 1.06150 1.11876 1.18090 1.18976 Alpha virt. eigenvalues -- 1.23480 1.25384 1.31199 1.31645 1.34797 Alpha virt. eigenvalues -- 1.37542 1.41046 1.44448 1.47728 1.48804 Alpha virt. eigenvalues -- 1.51499 1.56124 1.57091 1.59224 1.60322 Alpha virt. eigenvalues -- 1.78264 1.78487 1.83585 1.85068 1.87843 Alpha virt. eigenvalues -- 1.93290 1.93777 1.95197 1.95857 1.98507 Alpha virt. eigenvalues -- 2.04642 2.06330 2.09656 2.13524 2.14116 Alpha virt. eigenvalues -- 2.14275 2.15088 2.19400 2.19668 2.24968 Alpha virt. eigenvalues -- 2.27172 2.29263 2.31149 2.31345 2.40427 Alpha virt. eigenvalues -- 2.47424 2.55944 2.56759 2.57671 2.64032 Alpha virt. eigenvalues -- 2.64057 2.66474 2.75533 2.78781 2.79963 Alpha virt. eigenvalues -- 2.90192 2.92253 3.18649 3.38933 4.04193 Alpha virt. eigenvalues -- 4.07829 4.11556 4.14095 4.26115 4.31865 Alpha virt. eigenvalues -- 4.33062 4.41660 4.71109 8.61973 72.80385 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.89702 -61.85878 -56.38008 -56.37604 -56.37591 1 1 C 1S -0.00000 -0.00002 -0.00004 0.00000 -0.00000 2 2S -0.00001 -0.00008 -0.00015 0.00004 -0.00000 3 2PX 0.00000 0.00001 0.00002 -0.00002 -0.00000 4 2PY -0.00000 -0.00004 -0.00008 0.00002 -0.00000 5 2PZ -0.00000 -0.00004 -0.00010 0.00012 -0.00000 6 3S 0.00004 0.00035 0.00096 -0.00091 0.00002 7 3PX -0.00001 -0.00010 -0.00008 -0.00008 0.00002 8 3PY 0.00006 0.00052 0.00085 -0.00068 0.00002 9 3PZ 0.00001 0.00012 0.00017 0.00013 0.00001 10 4XX -0.00000 -0.00002 -0.00005 -0.00001 -0.00000 11 4YY -0.00000 -0.00001 -0.00006 0.00001 -0.00000 12 4ZZ -0.00001 -0.00005 -0.00007 -0.00001 -0.00000 13 4XY 0.00000 0.00001 0.00003 -0.00003 -0.00000 14 4XZ 0.00000 0.00001 0.00001 0.00001 0.00000 15 4YZ -0.00000 -0.00002 -0.00004 0.00003 -0.00000 16 2 N 1S 0.00001 0.00007 0.00015 0.00000 0.00000 17 2S 0.00003 0.00026 0.00060 0.00000 0.00000 18 2PX -0.00000 -0.00001 -0.00001 0.00000 0.00000 19 2PY 0.00000 0.00001 -0.00003 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 21 3S -0.00033 -0.00285 -0.00801 0.00000 -0.00001 22 3PX 0.00001 0.00013 0.00022 0.00000 0.00002 23 3PY -0.00014 -0.00118 -0.00248 0.00000 -0.00001 24 3PZ 0.00000 0.00000 0.00000 0.00201 0.00000 25 4XX 0.00002 0.00014 0.00028 0.00000 0.00000 26 4YY 0.00000 0.00004 0.00019 0.00000 0.00000 27 4ZZ 0.00002 0.00015 0.00026 0.00000 0.00000 28 4XY 0.00000 0.00001 0.00001 0.00000 0.00001 29 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 31 3 C 1S -0.00000 -0.00002 -0.00004 -0.00000 -0.00000 32 2S -0.00001 -0.00008 -0.00015 -0.00004 -0.00000 33 2PX 0.00000 0.00001 0.00002 0.00002 -0.00000 34 2PY -0.00000 -0.00004 -0.00008 -0.00002 -0.00000 35 2PZ 0.00000 0.00004 0.00010 0.00012 0.00000 36 3S 0.00004 0.00035 0.00096 0.00091 0.00002 37 3PX -0.00001 -0.00010 -0.00008 0.00008 0.00002 38 3PY 0.00006 0.00052 0.00085 0.00068 0.00002 39 3PZ -0.00001 -0.00012 -0.00017 0.00013 -0.00001 40 4XX -0.00000 -0.00002 -0.00005 0.00001 -0.00000 41 4YY -0.00000 -0.00001 -0.00006 -0.00001 -0.00000 42 4ZZ -0.00001 -0.00005 -0.00007 0.00001 -0.00000 43 4XY 0.00000 0.00001 0.00003 0.00003 -0.00000 44 4XZ -0.00000 -0.00001 -0.00001 0.00001 -0.00000 45 4YZ 0.00000 0.00002 0.00004 0.00003 0.00000 46 4 H 1S -0.00001 -0.00008 -0.00013 -0.00011 0.00000 47 2S 0.00000 0.00003 -0.00019 0.00001 -0.00004 48 5 H 1S 0.00000 0.00003 0.00002 0.00002 0.00000 49 2S 0.00002 0.00020 0.00030 0.00025 0.00001 50 6 H 1S -0.00001 -0.00006 -0.00010 -0.00008 -0.00001 51 2S -0.00002 -0.00015 -0.00035 -0.00008 0.00002 52 7 C 1S 0.00000 0.00003 0.00020 0.00000 -0.00000 53 2S -0.00001 -0.00005 0.00092 0.00000 -0.00001 54 2PX -0.00000 -0.00001 -0.00001 0.00000 -0.00000 55 2PY 0.00001 0.00011 0.00015 0.00000 -0.00001 56 2PZ 0.00000 0.00000 0.00000 0.00006 0.00000 57 3S 0.00027 0.00235 -0.01228 0.00000 0.00015 58 3PX 0.00000 0.00003 0.00017 0.00000 -0.00015 59 3PY -0.00028 -0.00248 -0.01450 0.00000 0.00009 60 3PZ 0.00000 0.00000 0.00000 -0.00733 0.00000 61 4XX 0.00001 0.00006 0.00034 0.00000 -0.00000 62 4YY 0.00003 0.00023 0.00029 0.00000 0.00000 63 4ZZ 0.00002 0.00013 0.00000 0.00000 0.00000 64 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00001 65 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 67 8 C 1S -0.00000 -0.00001 -0.00019 -0.00000 0.00000 68 2S -0.00002 -0.00015 -0.00116 0.00000 0.00001 69 2PX -0.00000 -0.00000 -0.00001 0.00001 -0.00007 70 2PY 0.00002 0.00015 0.00036 -0.00002 0.00000 71 2PZ -0.00002 -0.00018 -0.00014 0.00013 0.00000 72 3S 0.00075 0.00659 0.02581 -0.00165 -0.00010 73 3PX 0.00000 0.00000 0.00008 0.00002 0.00026 74 3PY 0.00041 0.00364 0.01076 -0.00618 -0.00001 75 3PZ 0.00012 0.00107 -0.00871 -0.00460 0.00007 76 4XX 0.00001 0.00004 -0.00027 -0.00001 0.00000 77 4YY 0.00000 0.00004 0.00038 -0.00015 0.00000 78 4ZZ -0.00000 -0.00000 -0.00006 0.00010 -0.00000 79 4XY 0.00000 0.00000 0.00000 -0.00000 0.00002 80 4XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00003 81 4YZ -0.00001 -0.00010 -0.00004 0.00010 -0.00000 82 9 C 1S 0.00000 0.00003 0.00019 0.00010 -0.00000 83 2S -0.00005 -0.00043 0.00121 0.00055 -0.00000 84 2PX 0.00000 0.00000 0.00001 0.00000 0.00014 85 2PY -0.00001 -0.00006 -0.00083 0.00028 -0.00000 86 2PZ 0.00000 0.00003 0.00019 -0.00005 0.00000 87 3S -0.00066 -0.00575 -0.02727 -0.00507 0.00006 88 3PX -0.00000 -0.00002 -0.00009 -0.00002 -0.00014 89 3PY 0.00077 0.00679 0.01634 -0.00990 -0.00001 90 3PZ -0.00013 -0.00115 0.01449 0.00623 -0.00005 91 4XX 0.00002 0.00014 0.00022 0.00028 -0.00000 92 4YY 0.00006 0.00054 -0.00029 0.00012 0.00000 93 4ZZ 0.00006 0.00049 -0.00010 -0.00027 -0.00000 94 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 95 4XZ 0.00000 0.00000 -0.00000 0.00000 -0.00008 96 4YZ -0.00007 -0.00061 0.00003 0.00028 -0.00000 97 10 C 1S -0.00004 -0.00036 -0.00018 0.00000 0.00000 98 2S -0.00012 -0.00108 0.00082 0.00000 0.00000 99 2PX 0.00000 0.00000 -0.00001 0.00000 0.00020 100 2PY -0.00016 -0.00141 0.00123 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 102 3S 0.00046 0.00393 0.02033 0.00000 -0.00008 103 3PX 0.00000 0.00003 0.00006 0.00000 -0.00111 104 3PY -0.00031 -0.00271 -0.02834 0.00000 0.00003 105 3PZ 0.00000 0.00000 0.00000 0.01391 0.00000 106 4XX -0.00007 -0.00059 -0.00012 0.00000 0.00000 107 4YY -0.00016 -0.00143 -0.00281 0.00000 0.00000 108 4ZZ -0.00023 -0.00194 0.00040 0.00000 -0.00000 109 4XY 0.00000 0.00000 0.00002 0.00000 0.00007 110 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 111 4YZ 0.00000 0.00000 0.00000 -0.00038 0.00000 112 11 C 1S 0.00000 0.00003 0.00019 -0.00010 -0.00000 113 2S -0.00005 -0.00043 0.00121 -0.00055 -0.00000 114 2PX 0.00000 0.00000 0.00001 -0.00000 0.00014 115 2PY -0.00001 -0.00006 -0.00083 -0.00028 -0.00000 116 2PZ -0.00000 -0.00003 -0.00019 -0.00005 -0.00000 117 3S -0.00066 -0.00575 -0.02727 0.00507 0.00006 118 3PX -0.00000 -0.00002 -0.00009 0.00002 -0.00014 119 3PY 0.00077 0.00679 0.01634 0.00990 -0.00001 120 3PZ 0.00013 0.00115 -0.01449 0.00623 0.00005 121 4XX 0.00002 0.00014 0.00022 -0.00028 -0.00000 122 4YY 0.00006 0.00054 -0.00029 -0.00012 0.00000 123 4ZZ 0.00006 0.00049 -0.00010 0.00027 -0.00000 124 4XY -0.00000 -0.00000 -0.00000 0.00000 -0.00001 125 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00008 126 4YZ 0.00007 0.00061 -0.00003 0.00028 0.00000 127 12 C 1S -0.00000 -0.00001 -0.00019 0.00000 0.00000 128 2S -0.00002 -0.00015 -0.00116 -0.00000 0.00001 129 2PX -0.00000 -0.00000 -0.00001 -0.00001 -0.00007 130 2PY 0.00002 0.00015 0.00036 0.00002 0.00000 131 2PZ 0.00002 0.00018 0.00014 0.00013 -0.00000 132 3S 0.00075 0.00659 0.02581 0.00165 -0.00010 133 3PX 0.00000 0.00000 0.00008 -0.00002 0.00026 134 3PY 0.00041 0.00364 0.01076 0.00618 -0.00001 135 3PZ -0.00012 -0.00107 0.00871 -0.00460 -0.00007 136 4XX 0.00001 0.00004 -0.00027 0.00001 0.00000 137 4YY 0.00000 0.00004 0.00038 0.00015 0.00000 138 4ZZ -0.00000 -0.00000 -0.00006 -0.00010 -0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 140 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00003 141 4YZ 0.00001 0.00010 0.00004 0.00010 0.00000 142 13 H 1S -0.00002 -0.00014 0.00023 -0.00015 -0.00000 143 2S -0.00007 -0.00058 0.00239 -0.00070 -0.00002 144 14 H 1S -0.00007 -0.00061 -0.00112 -0.00060 0.00000 145 2S 0.00021 0.00180 -0.00597 0.00084 0.00002 146 15 Br 1S 0.99476 -0.42168 -0.00025 0.00000 0.00000 147 2S 0.03185 1.16546 0.00199 0.00000 0.00000 148 3S -0.04192 -0.27378 -0.00346 0.00000 -0.00000 149 4S -0.04208 -0.39604 -0.00195 0.00000 -0.00000 150 5S -0.02411 -0.21016 -0.00115 0.00000 0.00000 151 6S -0.01800 -0.15717 -0.00054 0.00000 -0.00001 152 7PX 0.00000 0.00000 -0.00246 0.00000 0.97713 153 7PY -0.00002 -0.00101 0.97692 0.00000 0.00246 154 7PZ 0.00000 0.00000 0.00000 0.97709 0.00000 155 8PX -0.00000 -0.00000 -0.00016 0.00000 0.06113 156 8PY 0.00006 0.00044 0.06186 0.00000 0.00015 157 8PZ 0.00000 0.00000 0.00000 0.06128 0.00000 158 9PX 0.00000 0.00000 0.00005 0.00000 -0.01789 159 9PY -0.00027 -0.00234 -0.02101 0.00000 -0.00005 160 9PZ 0.00000 0.00000 0.00000 -0.01855 0.00000 161 10PX -0.00000 -0.00001 -0.00000 0.00000 0.00779 162 10PY 0.00043 0.00378 0.00319 0.00000 0.00002 163 10PZ 0.00000 0.00000 0.00000 0.00751 0.00000 164 11XX 0.04002 0.35483 0.00327 0.00000 0.00000 165 11YY 0.04002 0.35497 0.00301 0.00000 0.00000 166 11ZZ 0.04003 0.35494 0.00337 0.00000 0.00000 167 11XY -0.00000 -0.00000 0.00000 0.00000 -0.00001 168 11XZ 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 185 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 166 167 168 169 170 166 11ZZ 2.68570 167 11XY 0.00000 1.98276 168 11XZ 0.00000 0.00000 1.98291 169 11YZ 0.00000 0.00000 -0.00000 1.98212 170 12XX 0.01152 -0.00000 0.00000 0.00000 0.05561 171 12YY 0.01176 -0.00000 0.00000 0.00000 0.01833 172 12ZZ 0.04656 -0.00000 0.00000 0.00000 0.01792 173 12XY 0.00000 0.00824 0.00000 0.00000 0.00000 174 12XZ 0.00000 0.00000 0.00811 0.00000 0.00000 175 12YZ 0.00000 0.00000 0.00000 0.00865 0.00000 176 16 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 177 2S 0.00001 0.00000 -0.00000 0.00000 -0.00004 178 17 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 179 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 180 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 181 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 182 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 183 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 184 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 171 172 173 174 175 171 12YY 0.07503 172 12ZZ 0.01806 0.05473 173 12XY 0.00000 0.00000 0.00484 174 12XZ 0.00000 0.00000 0.00000 0.00095 175 12YZ 0.00000 0.00000 0.00000 0.00000 0.00297 176 16 H 1S -0.00003 -0.00001 0.00000 0.00000 -0.00001 177 2S -0.00052 0.00005 0.00000 0.00000 -0.00019 178 17 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 179 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 180 18 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 181 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 182 19 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 183 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 184 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 176 177 178 179 180 176 16 H 1S 0.21652 177 2S 0.10745 0.14493 178 17 H 1S -0.00002 -0.00097 0.21811 179 2S -0.00095 -0.00435 0.11179 0.15512 180 18 H 1S 0.00000 -0.00000 -0.00003 0.00029 0.21522 181 2S 0.00000 -0.00000 -0.00038 0.00048 0.10694 182 19 H 1S 0.00000 -0.00000 -0.00000 0.00020 -0.00053 183 2S 0.00000 -0.00000 -0.00020 0.00071 -0.00923 184 20 H 1S -0.00000 -0.00000 0.00000 -0.00001 -0.00041 185 2S -0.00000 -0.00000 0.00003 -0.00001 -0.00586 181 182 183 184 185 181 2S 0.14758 182 19 H 1S -0.00877 0.21374 183 2S -0.03342 0.11190 0.17132 184 20 H 1S -0.00546 -0.00045 -0.00668 0.21488 185 2S -0.01394 -0.00675 -0.01853 0.10430 0.13124 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.68354 3 2PX 0.73419 4 2PY 0.71080 5 2PZ 0.66575 6 3S 0.58635 7 3PX 0.35036 8 3PY 0.30939 9 3PZ 0.23689 10 4XX 0.00436 11 4YY 0.00694 12 4ZZ 0.00257 13 4XY 0.00266 14 4XZ 0.01754 15 4YZ 0.00921 16 2 N 1S 1.99153 17 2S 0.75190 18 2PX 1.02026 19 2PY 0.77318 20 2PZ 0.76144 21 3S 0.87616 22 3PX 0.65341 23 3PY 0.33983 24 3PZ 0.29559 25 4XX -0.02572 26 4YY 0.00727 27 4ZZ 0.00468 28 4XY 0.00591 29 4XZ 0.00556 30 4YZ 0.01122 31 3 C 1S 1.99182 32 2S 0.68354 33 2PX 0.73419 34 2PY 0.71080 35 2PZ 0.66575 36 3S 0.58635 37 3PX 0.35036 38 3PY 0.30939 39 3PZ 0.23689 40 4XX 0.00436 41 4YY 0.00694 42 4ZZ 0.00257 43 4XY 0.00266 44 4XZ 0.01754 45 4YZ 0.00921 46 4 H 1S 0.53002 47 2S 0.30537 48 5 H 1S 0.53082 49 2S 0.31297 50 6 H 1S 0.52760 51 2S 0.31932 52 7 C 1S 1.99191 53 2S 0.71893 54 2PX 0.58009 55 2PY 0.69600 56 2PZ 0.78447 57 3S 0.36967 58 3PX 0.36880 59 3PY 0.01804 60 3PZ 0.08024 61 4XX -0.02572 62 4YY 0.00785 63 4ZZ 0.00234 64 4XY 0.01539 65 4XZ 0.00606 66 4YZ 0.01543 67 8 C 1S 1.99184 68 2S 0.70269 69 2PX 0.60331 70 2PY 0.75199 71 2PZ 0.73927 72 3S 0.50976 73 3PX 0.46969 74 3PY 0.20932 75 3PZ 0.20547 76 4XX -0.02466 77 4YY 0.00327 78 4ZZ 0.00975 79 4XY 0.00510 80 4XZ 0.00268 81 4YZ 0.01346 82 9 C 1S 1.99191 83 2S 0.71174 84 2PX 0.56884 85 2PY 0.76005 86 2PZ 0.75114 87 3S 0.52409 88 3PX 0.42176 89 3PY 0.20134 90 3PZ 0.21645 91 4XX -0.02497 92 4YY 0.00272 93 4ZZ 0.00965 94 4XY 0.00629 95 4XZ 0.00354 96 4YZ 0.01379 97 10 C 1S 1.99187 98 2S 0.71550 99 2PX 0.64483 100 2PY 0.58856 101 2PZ 0.79118 102 3S 0.49278 103 3PX 0.42728 104 3PY 0.13524 105 3PZ 0.12105 106 4XX -0.02333 107 4YY 0.00608 108 4ZZ 0.00383 109 4XY 0.00567 110 4XZ 0.00656 111 4YZ 0.01397 112 11 C 1S 1.99191 113 2S 0.71174 114 2PX 0.56884 115 2PY 0.76005 116 2PZ 0.75114 117 3S 0.52409 118 3PX 0.42176 119 3PY 0.20134 120 3PZ 0.21645 121 4XX -0.02497 122 4YY 0.00272 123 4ZZ 0.00965 124 4XY 0.00629 125 4XZ 0.00354 126 4YZ 0.01379 127 12 C 1S 1.99184 128 2S 0.70269 129 2PX 0.60331 130 2PY 0.75199 131 2PZ 0.73927 132 3S 0.50976 133 3PX 0.46969 134 3PY 0.20932 135 3PZ 0.20547 136 4XX -0.02466 137 4YY 0.00327 138 4ZZ 0.00975 139 4XY 0.00510 140 4XZ 0.00268 141 4YZ 0.01346 142 13 H 1S 0.53434 143 2S 0.33463 144 14 H 1S 0.53120 145 2S 0.32146 146 15 Br 1S 2.00259 147 2S 2.18296 148 3S 0.74282 149 4S 1.67269 150 5S 1.18321 151 6S 0.83302 152 7PX 1.99745 153 7PY 1.99635 154 7PZ 1.99737 155 8PX 1.99416 156 8PY 1.99107 157 8PZ 1.99418 158 9PX 1.03869 159 9PY 0.75321 160 9PZ 1.05008 161 10PX 0.92519 162 10PY 0.46631 163 10PZ 0.93058 164 11XX 1.05491 165 11YY 1.05410 166 11ZZ 1.05456 167 11XY 1.99071 168 11XZ 1.99101 169 11YZ 1.99050 170 12XX 0.04744 171 12YY 0.11686 172 12ZZ 0.04910 173 12XY 0.02562 174 12XZ 0.00923 175 12YZ 0.01851 176 16 H 1S 0.53120 177 2S 0.32146 178 17 H 1S 0.53434 179 2S 0.33463 180 18 H 1S 0.53002 181 2S 0.30537 182 19 H 1S 0.52760 183 2S 0.31932 184 20 H 1S 0.53082 185 2S 0.31297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967213 0.326934 -0.059951 0.004298 -0.006961 0.001345 2 N 0.326934 6.896669 0.326934 -0.041459 -0.032038 -0.049456 3 C -0.059951 0.326934 4.967213 0.375512 0.375279 0.365794 4 H 0.004298 -0.041459 0.375512 0.576689 -0.025664 -0.051948 5 H -0.006961 -0.032038 0.375279 -0.025664 0.554722 -0.032416 6 H 0.001345 -0.049456 0.365794 -0.051948 -0.032416 0.608871 7 C -0.039957 0.326972 -0.039957 -0.006686 0.003533 -0.002262 8 C -0.011172 -0.072983 0.005977 -0.000220 -0.000144 0.000151 9 C 0.000024 0.005161 -0.000088 0.000003 0.000003 -0.000010 10 C 0.000004 0.000370 0.000004 -0.000009 0.000000 -0.000010 11 C -0.000088 0.005161 0.000024 0.000286 -0.000006 -0.000042 12 C 0.005977 -0.072983 -0.011172 0.004221 0.000461 0.004883 13 H -0.000033 -0.011952 0.008160 0.000362 0.000009 0.000696 14 H 0.000002 -0.000095 -0.000003 -0.000000 -0.000000 -0.000001 15 Br -0.000000 0.000002 -0.000000 0.000000 -0.000000 0.000000 16 H -0.000003 -0.000095 0.000002 0.000000 -0.000000 0.000000 17 H 0.008160 -0.011952 -0.000033 -0.000004 -0.000004 0.000002 18 H 0.375512 -0.041459 0.004298 0.000067 0.000365 -0.000424 19 H 0.365794 -0.049456 0.001345 -0.000424 -0.000181 0.001923 20 H 0.375279 -0.032038 -0.006961 0.000365 0.006829 -0.000181 7 8 9 10 11 12 1 C -0.039957 -0.011172 0.000024 0.000004 -0.000088 0.005977 2 N 0.326972 -0.072983 0.005161 0.000370 0.005161 -0.072983 3 C -0.039957 0.005977 -0.000088 0.000004 0.000024 -0.011172 4 H -0.006686 -0.000220 0.000003 -0.000009 0.000286 0.004221 5 H 0.003533 -0.000144 0.000003 0.000000 -0.000006 0.000461 6 H -0.002262 0.000151 -0.000010 -0.000010 -0.000042 0.004883 7 C 4.487254 0.514258 -0.009971 -0.031228 -0.009971 0.514258 8 C 0.514258 5.050940 0.504594 -0.031141 -0.045427 -0.055183 9 C -0.009971 0.504594 4.943847 0.530860 -0.034859 -0.045427 10 C -0.031228 -0.031141 0.530860 4.777876 0.530860 -0.031141 11 C -0.009971 -0.045427 -0.034859 0.530860 4.943847 0.504594 12 C 0.514258 -0.055183 -0.045427 -0.031141 0.504594 5.050940 13 H -0.039330 0.005484 0.000494 0.004259 -0.040595 0.351220 14 H 0.003494 0.000505 0.005550 -0.041643 0.356365 -0.039007 15 Br 0.000345 0.005510 -0.057857 0.249400 -0.057857 0.005510 16 H 0.003494 -0.039007 0.356365 -0.041643 0.005550 0.000505 17 H -0.039330 0.351220 -0.040595 0.004259 0.000494 0.005484 18 H -0.006686 0.004221 0.000286 -0.000009 0.000003 -0.000220 19 H -0.002262 0.004883 -0.000042 -0.000010 -0.000010 0.000151 20 H 0.003533 0.000461 -0.000006 0.000000 0.000003 -0.000144 13 14 15 16 17 18 1 C -0.000033 0.000002 -0.000000 -0.000003 0.008160 0.375512 2 N -0.011952 -0.000095 0.000002 -0.000095 -0.011952 -0.041459 3 C 0.008160 -0.000003 -0.000000 0.000002 -0.000033 0.004298 4 H 0.000362 -0.000000 0.000000 0.000000 -0.000004 0.000067 5 H 0.000009 -0.000000 -0.000000 -0.000000 -0.000004 0.000365 6 H 0.000696 -0.000001 0.000000 0.000000 0.000002 -0.000424 7 C -0.039330 0.003494 0.000345 0.003494 -0.039330 -0.006686 8 C 0.005484 0.000505 0.005510 -0.039007 0.351220 0.004221 9 C 0.000494 0.005550 -0.057857 0.356365 -0.040595 0.000286 10 C 0.004259 -0.041643 0.249400 -0.041643 0.004259 -0.000009 11 C -0.040595 0.356365 -0.057857 0.005550 0.000494 0.000003 12 C 0.351220 -0.039007 0.005510 0.000505 0.005484 -0.000220 13 H 0.596806 -0.006289 -0.000150 0.000015 -0.000178 -0.000004 14 H -0.006289 0.576355 -0.002408 -0.000179 0.000015 0.000000 15 Br -0.000150 -0.002408 35.014543 -0.002408 -0.000150 0.000000 16 H 0.000015 -0.000179 -0.002408 0.576355 -0.006289 -0.000000 17 H -0.000178 0.000015 -0.000150 -0.006289 0.596806 0.000362 18 H -0.000004 0.000000 0.000000 -0.000000 0.000362 0.576689 19 H 0.000002 0.000000 0.000000 -0.000001 0.000696 -0.051948 20 H -0.000004 -0.000000 -0.000000 -0.000000 0.000009 -0.025664 19 20 1 C 0.365794 0.375279 2 N -0.049456 -0.032038 3 C 0.001345 -0.006961 4 H -0.000424 0.000365 5 H -0.000181 0.006829 6 H 0.001923 -0.000181 7 C -0.002262 0.003533 8 C 0.004883 0.000461 9 C -0.000042 -0.000006 10 C -0.000010 0.000000 11 C -0.000010 0.000003 12 C 0.000151 -0.000144 13 H 0.000002 -0.000004 14 H 0.000000 -0.000000 15 Br 0.000000 -0.000000 16 H -0.000001 -0.000000 17 H 0.000696 0.000009 18 H -0.051948 -0.025664 19 H 0.608871 -0.032416 20 H -0.032416 0.554722 Mulliken charges: 1 1 C -0.312377 2 N -0.472235 3 C -0.312377 4 H 0.164612 5 H 0.156214 6 H 0.153083 7 C 0.370498 8 C -0.192928 9 C -0.158331 10 C 0.078940 11 C -0.158331 12 C -0.192928 13 H 0.131026 14 H 0.147339 15 Br -0.154479 16 H 0.147339 17 H 0.131026 18 H 0.164612 19 H 0.153083 20 H 0.156214 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161532 2 N -0.472235 3 C 0.161532 7 C 0.370498 8 C -0.061902 9 C -0.010992 10 C 0.078940 11 C -0.010992 12 C -0.061902 15 Br -0.154479 Electronic spatial extent (au): = 3003.4275 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2841 Y= -4.0752 Z= 0.0000 Tot= 4.0851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.5192 YY= -63.0465 ZZ= -65.8123 XY= 0.9068 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3932 YY= 5.0795 ZZ= 2.3138 XY= 0.9068 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0192 YYY= 26.5113 ZZZ= 0.0000 XYY= -2.9597 XXY= 30.1268 XXZ= 0.0000 XZZ= 1.0148 YZZ= 21.0435 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.1453 YYYY= -2636.7391 ZZZZ= -467.8520 XXXY= -23.5478 XXXZ= 0.0000 YYYX= -16.0115 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -519.6690 XXZZ= -102.0269 YYZZ= -544.3661 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -10.5626 N-N= 7.173781594749D+02 E-N=-8.415299670077D+03 KE= 2.918024689153D+03 Symmetry A' KE= 2.418931242615D+03 Symmetry A" KE= 4.990934465374D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.897018 583.629705 2 O -61.858784 119.608671 3 O -56.380083 117.110681 4 O -56.376043 117.141511 5 O -56.375907 117.149168 6 O -14.357741 21.957632 7 O -10.231297 15.883272 8 O -10.227017 15.882864 9 O -10.222830 15.883982 10 O -10.222819 15.882484 11 O -10.194093 15.879400 12 O -10.194087 15.880417 13 O -10.187676 15.880164 14 O -10.187674 15.881083 15 O -8.570168 27.623615 16 O -6.524018 26.122440 17 O -6.511349 26.150545 18 O -6.511292 26.147045 19 O -2.639749 21.382899 20 O -2.636088 21.396883 21 O -2.636059 21.393928 22 O -2.625947 21.404238 23 O -2.625947 21.404778 24 O -0.951134 1.794136 25 O -0.855745 1.667012 26 O -0.785486 2.534096 27 O -0.753515 1.522341 28 O -0.726405 1.489164 29 O -0.722990 2.367336 30 O -0.652351 1.852014 31 O -0.609386 1.463913 32 O -0.574155 1.524124 33 O -0.529414 1.232919 34 O -0.487087 1.366328 35 O -0.468976 1.016428 36 O -0.458247 1.587894 37 O -0.452600 1.326114 38 O -0.429791 1.420877 39 O -0.425662 1.290427 40 O -0.412896 1.042645 41 O -0.400201 1.384388 42 O -0.388420 1.186696 43 O -0.375986 1.040809 44 O -0.354503 2.036289 45 O -0.344631 1.442263 46 O -0.314526 1.566520 47 O -0.274114 2.467410 48 O -0.262470 1.962653 49 O -0.252280 1.123852 50 O -0.190933 1.626291 51 V -0.002306 1.346094 52 V 0.011780 1.546306 53 V 0.019184 2.263425 54 V 0.085848 1.041234 55 V 0.103358 1.173557 56 V 0.120105 1.023901 57 V 0.128375 1.204699 58 V 0.150246 1.186270 59 V 0.154732 1.411753 60 V 0.165266 1.090819 61 V 0.166333 1.589597 62 V 0.173177 1.481701 63 V 0.173634 1.099972 64 V 0.187982 1.298737 65 V 0.218304 1.291016 66 V 0.242916 1.585917 67 V 0.244133 1.427422 68 V 0.293592 1.701754 69 V 0.294487 1.935338 70 V 0.319061 1.739929 71 V 0.330657 1.610047 72 V 0.368588 2.039351 73 V 0.427413 1.874522 74 V 0.452445 2.902295 75 V 0.464523 2.304858 76 V 0.477129 2.265937 77 V 0.478019 2.077655 78 V 0.488483 1.834834 79 V 0.500513 2.277234 80 V 0.502701 2.738093 81 V 0.514202 2.389219 82 V 0.543348 2.103495 83 V 0.552055 2.244112 84 V 0.553995 2.752482 85 V 0.557257 2.142794 86 V 0.564795 2.385413 87 V 0.582710 2.559243 88 V 0.596777 2.249935 89 V 0.599278 2.205432 90 V 0.615444 2.126216 91 V 0.638325 2.118358 92 V 0.652300 2.360817 93 V 0.691563 2.560246 94 V 0.709084 2.271291 95 V 0.722097 2.231350 96 V 0.729728 2.318260 97 V 0.742007 2.361246 98 V 0.796697 2.670763 99 V 0.799760 2.269602 100 V 0.801328 2.474753 101 V 0.824021 2.774277 102 V 0.833050 2.569873 103 V 0.834887 2.703747 104 V 0.848850 2.578473 105 V 0.866939 2.625558 106 V 0.870953 2.578116 107 V 0.879285 2.550694 108 V 0.909414 2.322049 109 V 0.915274 2.572950 110 V 0.937864 2.619952 111 V 0.960683 2.616338 112 V 0.972160 2.671237 113 V 0.978724 2.537107 114 V 1.013864 2.549786 115 V 1.018664 2.396068 116 V 1.060045 2.665937 117 V 1.061500 2.527022 118 V 1.118757 2.362689 119 V 1.180902 2.641255 120 V 1.189762 2.419192 121 V 1.234803 2.367347 122 V 1.253836 2.473726 123 V 1.311993 2.878561 124 V 1.316447 2.519336 125 V 1.347965 2.555007 126 V 1.375420 2.496261 127 V 1.410462 2.981866 128 V 1.444479 2.639535 129 V 1.477283 2.668141 130 V 1.488042 2.641844 131 V 1.514987 2.691074 132 V 1.561239 2.780772 133 V 1.570908 4.328650 134 V 1.592244 2.841029 135 V 1.603223 4.418673 136 V 1.782642 3.034671 137 V 1.784870 3.178330 138 V 1.835854 3.373217 139 V 1.850683 3.316540 140 V 1.878428 3.113984 141 V 1.932896 3.324800 142 V 1.937767 3.167711 143 V 1.951973 3.464505 144 V 1.958570 3.708614 145 V 1.985068 3.591090 146 V 2.046423 3.576275 147 V 2.063301 3.621694 148 V 2.096559 3.423422 149 V 2.135237 3.573056 150 V 2.141157 3.485370 151 V 2.142748 3.596664 152 V 2.150881 3.414635 153 V 2.193999 3.480516 154 V 2.196679 3.588933 155 V 2.249676 3.567929 156 V 2.271721 3.605053 157 V 2.292631 3.671562 158 V 2.311486 3.575633 159 V 2.313446 3.634781 160 V 2.404274 3.770676 161 V 2.474237 3.963578 162 V 2.559444 4.182588 163 V 2.567586 4.259191 164 V 2.576715 3.951329 165 V 2.640316 4.124182 166 V 2.640570 4.261791 167 V 2.664744 4.039246 168 V 2.755334 4.439889 169 V 2.787814 4.591383 170 V 2.799629 4.604346 171 V 2.901923 4.718911 172 V 2.922530 4.659052 173 V 3.186490 5.056885 174 V 3.389331 5.264489 175 V 4.041935 10.380039 176 V 4.078289 10.200750 177 V 4.115561 10.193386 178 V 4.140946 10.250904 179 V 4.261147 10.237015 180 V 4.318654 10.373807 181 V 4.330617 10.183451 182 V 4.416598 10.258281 183 V 4.711089 10.410570 184 V 8.619735 33.262567 185 V 72.803853 335.889795 Total kinetic energy from orbitals= 2.918024689153D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/475108/Gau-5774.EIn" output file "/scratch/webmo-13362/475108/Gau-5774.EOu" message file "/scratch/webmo-13362/475108/Gau-5774.EMs" fchk file "/scratch/webmo-13362/475108/Gau-5774.EFC" mat. el file "/scratch/webmo-13362/475108/Gau-5774.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/475108/Gau-5774.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 68 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 68 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 68 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 170 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 170 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 170 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 204 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 40 to matrix element file. Write BOND TYPES from file 0 offset 0 length 40 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 20 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 20 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 60 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 17205 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 17205 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 17205 length 17205 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 17205 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 34225 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 51615 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 185 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 34225 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 17205 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 17205 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 17205 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 17205 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C8H10NBr 4'-bromo-N,N-dimethylaniline NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.22279 2 C 1 s Val( 2s) 1.08616 -0.19863 3 C 1 s Ryd( 3s) 0.00095 1.21052 4 C 1 s Ryd( 4s) 0.00003 4.23283 5 C 1 px Val( 2p) 1.23392 -0.10121 6 C 1 px Ryd( 3p) 0.00081 0.61618 7 C 1 py Val( 2p) 1.15210 -0.09325 8 C 1 py Ryd( 3p) 0.00288 0.74402 9 C 1 pz Val( 2p) 0.98745 -0.06527 10 C 1 pz Ryd( 3p) 0.00204 0.54807 11 C 1 dxy Ryd( 3d) 0.00039 1.83427 12 C 1 dxz Ryd( 3d) 0.00194 2.12275 13 C 1 dyz Ryd( 3d) 0.00092 2.08454 14 C 1 dx2y2 Ryd( 3d) 0.00153 2.17627 15 C 1 dz2 Ryd( 3d) 0.00082 2.08317 16 N 2 s Cor( 1s) 2.00000 -14.35770 17 N 2 s Val( 2s) 1.18169 -0.38612 18 N 2 s Ryd( 3s) 0.00065 1.88688 19 N 2 s Ryd( 4s) 0.00001 3.76594 20 N 2 px Val( 2p) 1.72350 -0.23089 21 N 2 px Ryd( 3p) 0.00490 0.90185 22 N 2 py Val( 2p) 1.27219 -0.18540 23 N 2 py Ryd( 3p) 0.00092 1.11683 24 N 2 pz Val( 2p) 1.25665 -0.18936 25 N 2 pz Ryd( 3p) 0.00132 1.39873 26 N 2 dxy Ryd( 3d) 0.00055 1.93532 27 N 2 dxz Ryd( 3d) 0.00050 1.95678 28 N 2 dyz Ryd( 3d) 0.00065 2.36876 29 N 2 dx2y2 Ryd( 3d) 0.00119 2.33732 30 N 2 dz2 Ryd( 3d) 0.00090 2.30615 31 C 3 s Cor( 1s) 1.99999 -10.22279 32 C 3 s Val( 2s) 1.08616 -0.19863 33 C 3 s Ryd( 3s) 0.00095 1.21052 34 C 3 s Ryd( 4s) 0.00003 4.23283 35 C 3 px Val( 2p) 1.23392 -0.10121 36 C 3 px Ryd( 3p) 0.00081 0.61618 37 C 3 py Val( 2p) 1.15210 -0.09325 38 C 3 py Ryd( 3p) 0.00288 0.74402 39 C 3 pz Val( 2p) 0.98745 -0.06527 40 C 3 pz Ryd( 3p) 0.00204 0.54807 41 C 3 dxy Ryd( 3d) 0.00039 1.83427 42 C 3 dxz Ryd( 3d) 0.00194 2.12275 43 C 3 dyz Ryd( 3d) 0.00092 2.08454 44 C 3 dx2y2 Ryd( 3d) 0.00153 2.17627 45 C 3 dz2 Ryd( 3d) 0.00082 2.08317 46 H 4 s Val( 1s) 0.77009 0.08154 47 H 4 s Ryd( 2s) 0.00150 0.67817 48 H 5 s Val( 1s) 0.76497 0.08243 49 H 5 s Ryd( 2s) 0.00059 0.64878 50 H 6 s Val( 1s) 0.78152 0.07544 51 H 6 s Ryd( 2s) 0.00255 0.65513 52 C 7 s Cor( 1s) 2.00000 -10.23126 53 C 7 s Val( 2s) 0.83234 -0.04456 54 C 7 s Ryd( 3s) 0.00097 1.01464 55 C 7 s Ryd( 4s) 0.00008 4.17564 56 C 7 px Val( 2p) 0.98070 -0.10238 57 C 7 px Ryd( 3p) 0.00114 0.67758 58 C 7 py Val( 2p) 0.89809 0.02958 59 C 7 py Ryd( 3p) 0.00392 1.10407 60 C 7 pz Val( 2p) 1.09538 -0.01317 61 C 7 pz Ryd( 3p) 0.00608 1.06271 62 C 7 dxy Ryd( 3d) 0.00166 1.97565 63 C 7 dxz Ryd( 3d) 0.00058 1.92263 64 C 7 dyz Ryd( 3d) 0.00087 2.53285 65 C 7 dx2y2 Ryd( 3d) 0.00076 2.39081 66 C 7 dz2 Ryd( 3d) 0.00085 2.40213 67 C 8 s Cor( 1s) 2.00000 -10.18766 68 C 8 s Val( 2s) 0.95134 -0.08423 69 C 8 s Ryd( 3s) 0.00053 1.26411 70 C 8 s Ryd( 4s) 0.00006 4.05643 71 C 8 px Val( 2p) 1.07203 -0.10545 72 C 8 px Ryd( 3p) 0.00095 0.63865 73 C 8 py Val( 2p) 1.09042 -0.00915 74 C 8 py Ryd( 3p) 0.00314 0.92048 75 C 8 pz Val( 2p) 1.15468 -0.02994 76 C 8 pz Ryd( 3p) 0.00415 1.06998 77 C 8 dxy Ryd( 3d) 0.00049 1.91969 78 C 8 dxz Ryd( 3d) 0.00034 1.83821 79 C 8 dyz Ryd( 3d) 0.00100 2.38547 80 C 8 dx2y2 Ryd( 3d) 0.00064 2.37151 81 C 8 dz2 Ryd( 3d) 0.00085 2.34695 82 C 9 s Cor( 1s) 2.00000 -10.19405 83 C 9 s Val( 2s) 0.95830 -0.08316 84 C 9 s Ryd( 3s) 0.00086 1.16298 85 C 9 s Ryd( 4s) 0.00007 4.12755 86 C 9 px Val( 2p) 0.98797 -0.10019 87 C 9 px Ryd( 3p) 0.00062 0.62590 88 C 9 py Val( 2p) 1.09551 -0.00718 89 C 9 py Ryd( 3p) 0.00510 0.80723 90 C 9 pz Val( 2p) 1.17364 -0.03920 91 C 9 pz Ryd( 3p) 0.00499 1.01181 92 C 9 dxy Ryd( 3d) 0.00060 1.90206 93 C 9 dxz Ryd( 3d) 0.00040 1.83289 94 C 9 dyz Ryd( 3d) 0.00102 2.34792 95 C 9 dx2y2 Ryd( 3d) 0.00071 2.33618 96 C 9 dz2 Ryd( 3d) 0.00093 2.29761 97 C 10 s Cor( 1s) 2.00000 -10.22698 98 C 10 s Val( 2s) 0.94774 -0.13097 99 C 10 s Ryd( 3s) 0.00075 1.18061 100 C 10 s Ryd( 4s) 0.00005 4.11509 101 C 10 px Val( 2p) 1.12196 -0.12564 102 C 10 px Ryd( 3p) 0.00120 0.65652 103 C 10 py Val( 2p) 0.95655 -0.09915 104 C 10 py Ryd( 3p) 0.00625 1.04634 105 C 10 pz Val( 2p) 1.09386 -0.01899 106 C 10 pz Ryd( 3p) 0.00729 0.78899 107 C 10 dxy Ryd( 3d) 0.00083 1.81819 108 C 10 dxz Ryd( 3d) 0.00062 1.94794 109 C 10 dyz Ryd( 3d) 0.00104 2.44177 110 C 10 dx2y2 Ryd( 3d) 0.00136 2.07985 111 C 10 dz2 Ryd( 3d) 0.00100 2.37091 112 C 11 s Cor( 1s) 2.00000 -10.19405 113 C 11 s Val( 2s) 0.95830 -0.08316 114 C 11 s Ryd( 3s) 0.00086 1.16298 115 C 11 s Ryd( 4s) 0.00007 4.12755 116 C 11 px Val( 2p) 0.98797 -0.10019 117 C 11 px Ryd( 3p) 0.00062 0.62590 118 C 11 py Val( 2p) 1.09551 -0.00718 119 C 11 py Ryd( 3p) 0.00510 0.80723 120 C 11 pz Val( 2p) 1.17364 -0.03920 121 C 11 pz Ryd( 3p) 0.00499 1.01181 122 C 11 dxy Ryd( 3d) 0.00060 1.90206 123 C 11 dxz Ryd( 3d) 0.00040 1.83289 124 C 11 dyz Ryd( 3d) 0.00102 2.34792 125 C 11 dx2y2 Ryd( 3d) 0.00071 2.33618 126 C 11 dz2 Ryd( 3d) 0.00093 2.29761 127 C 12 s Cor( 1s) 2.00000 -10.18766 128 C 12 s Val( 2s) 0.95134 -0.08423 129 C 12 s Ryd( 3s) 0.00053 1.26411 130 C 12 s Ryd( 4s) 0.00006 4.05643 131 C 12 px Val( 2p) 1.07203 -0.10545 132 C 12 px Ryd( 3p) 0.00095 0.63865 133 C 12 py Val( 2p) 1.09042 -0.00915 134 C 12 py Ryd( 3p) 0.00314 0.92048 135 C 12 pz Val( 2p) 1.15468 -0.02994 136 C 12 pz Ryd( 3p) 0.00415 1.06998 137 C 12 dxy Ryd( 3d) 0.00049 1.91969 138 C 12 dxz Ryd( 3d) 0.00034 1.83821 139 C 12 dyz Ryd( 3d) 0.00100 2.38547 140 C 12 dx2y2 Ryd( 3d) 0.00064 2.37151 141 C 12 dz2 Ryd( 3d) 0.00085 2.34695 142 H 13 s Val( 1s) 0.75916 0.10642 143 H 13 s Ryd( 2s) 0.00086 0.64989 144 H 14 s Val( 1s) 0.74637 0.11384 145 H 14 s Ryd( 2s) 0.00109 0.58373 146 Br 15 s Cor( 1s) 2.00000 -475.07441 147 Br 15 s Cor( 2s) 2.00000 -50.86452 148 Br 15 s Cor( 3s) 1.99993 -27.35840 149 Br 15 s Val( 4s) 1.86723 -0.69004 150 Br 15 s Ryd( 5s) 0.00274 0.50510 151 Br 15 s Ryd( 6s) 0.00002 1.87420 152 Br 15 s Ryd( 8s) 0.00000 49.36115 153 Br 15 s Ryd( 7s) 0.00000 31.64736 154 Br 15 px Cor( 3p) 2.00000 -22.40419 155 Br 15 px Cor( 2p) 2.00000 -40.48298 156 Br 15 px Val( 4p) 1.94762 -0.26998 157 Br 15 px Ryd( 5p) 0.00089 0.54034 158 Br 15 py Cor( 3p) 2.00000 -22.41547 159 Br 15 py Cor( 2p) 1.99996 -40.48769 160 Br 15 py Val( 4p) 1.15860 -0.21541 161 Br 15 py Ryd( 5p) 0.00318 0.54758 162 Br 15 pz Cor( 3p) 2.00000 -22.40412 163 Br 15 pz Cor( 2p) 1.99999 -40.48292 164 Br 15 pz Val( 4p) 1.97599 -0.27144 165 Br 15 pz Ryd( 5p) 0.00084 0.56523 166 Br 15 dxy Cor( 3d) 2.00000 -2.63611 167 Br 15 dxy Ryd( 4d) 0.00303 0.61500 168 Br 15 dxz Cor( 3d) 2.00000 -2.62595 169 Br 15 dxz Ryd( 4d) 0.00008 0.49282 170 Br 15 dyz Cor( 3d) 1.99999 -2.63607 171 Br 15 dyz Ryd( 4d) 0.00102 0.86292 172 Br 15 dx2y2 Cor( 3d) 1.99999 -2.63631 173 Br 15 dx2y2 Ryd( 4d) 0.00408 0.85504 174 Br 15 dz2 Cor( 3d) 1.99999 -2.62936 175 Br 15 dz2 Ryd( 4d) 0.00135 0.66049 176 H 16 s Val( 1s) 0.74637 0.11384 177 H 16 s Ryd( 2s) 0.00109 0.58373 178 H 17 s Val( 1s) 0.75916 0.10642 179 H 17 s Ryd( 2s) 0.00086 0.64989 180 H 18 s Val( 1s) 0.77009 0.08154 181 H 18 s Ryd( 2s) 0.00150 0.67817 182 H 19 s Val( 1s) 0.78152 0.07544 183 H 19 s Ryd( 2s) 0.00255 0.65513 184 H 20 s Val( 1s) 0.76497 0.08243 185 H 20 s Ryd( 2s) 0.00059 0.64878 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.47192 1.99999 4.45962 0.01231 6.47192 N 2 -0.44562 2.00000 5.43404 0.01158 7.44562 C 3 -0.47192 1.99999 4.45962 0.01231 6.47192 H 4 0.22841 0.00000 0.77009 0.00150 0.77159 H 5 0.23444 0.00000 0.76497 0.00059 0.76556 H 6 0.21593 0.00000 0.78152 0.00255 0.78407 C 7 0.17656 2.00000 3.80652 0.01692 5.82344 C 8 -0.28062 2.00000 4.26847 0.01215 6.28062 C 9 -0.23072 2.00000 4.21541 0.01531 6.23072 C 10 -0.14052 2.00000 4.12012 0.02040 6.14052 C 11 -0.23072 2.00000 4.21541 0.01531 6.23072 C 12 -0.28062 2.00000 4.26847 0.01215 6.28062 H 13 0.23998 0.00000 0.75916 0.00086 0.76002 H 14 0.25254 0.00000 0.74637 0.00109 0.74746 Br 15 0.03348 27.99985 6.94944 0.01723 34.96652 H 16 0.25254 0.00000 0.74637 0.00109 0.74746 H 17 0.23998 0.00000 0.75916 0.00086 0.76002 H 18 0.22841 0.00000 0.77009 0.00150 0.77159 H 19 0.21593 0.00000 0.78152 0.00255 0.78407 H 20 0.23444 0.00000 0.76497 0.00059 0.76556 ==================================================================== * Total * 0.00000 45.99982 53.84133 0.15886 100.00000 Natural Population --------------------------------------------------------- Core 45.99982 ( 99.9996% of 46) Valence 53.84133 ( 99.7062% of 54) Natural Minimal Basis 99.84114 ( 99.8411% of 100) Natural Rydberg Basis 0.15886 ( 0.1589% of 100) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.09)2p( 3.37)3p( 0.01)3d( 0.01) N 2 [core]2s( 1.18)2p( 4.25)3p( 0.01) C 3 [core]2s( 1.09)2p( 3.37)3p( 0.01)3d( 0.01) H 4 1s( 0.77) H 5 1s( 0.76) H 6 1s( 0.78) C 7 [core]2s( 0.83)2p( 2.97)3p( 0.01) C 8 [core]2s( 0.95)2p( 3.32)3p( 0.01) C 9 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 10 [core]2s( 0.95)2p( 3.17)3p( 0.01) C 11 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 12 [core]2s( 0.95)2p( 3.32)3p( 0.01) H 13 1s( 0.76) H 14 1s( 0.75) Br 15 [core]4s( 1.87)4p( 5.08)4d( 0.01) H 16 1s( 0.75) H 17 1s( 0.76) H 18 1s( 0.77) H 19 1s( 0.78) H 20 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 96.79388 3.20612 23 21 0 6 3 3 2 2 1.79 96.79388 3.20612 23 21 0 6 3 3 3 2 1.74 96.60014 3.39986 23 20 0 7 3 3 4 2 1.71 97.89003 2.10997 23 22 0 5 1 3 5 2 1.69 97.89003 2.10997 23 22 0 5 1 3 6 2 1.62 98.37067 1.62933 23 23 0 4 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 45.99982 (100.000% of 46) Valence Lewis 52.37085 ( 96.983% of 54) ================== ============================= Total Lewis 98.37067 ( 98.371% of 100) ----------------------------------------------------- Valence non-Lewis 1.52562 ( 1.526% of 100) Rydberg non-Lewis 0.10371 ( 0.104% of 100) ================== ============================= Total non-Lewis 1.62933 ( 1.629% of 100) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 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 2. (2.00000) CR ( 1) N 2 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 3. (1.99999) CR ( 1) C 3 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 4. (2.00000) CR ( 1) C 7 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 5. (2.00000) CR ( 1) C 8 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 6. (2.00000) CR ( 1) C 9 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 7. (2.00000) CR ( 1) C 10 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 8. (2.00000) CR ( 1) C 11 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 9. (2.00000) CR ( 1) C 12 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 10. (2.00000) CR ( 1)Br 15 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 2)Br 15 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99993) CR ( 3)Br 15 s(100.00%) 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 4)Br 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14. (2.00000) CR ( 5)Br 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 15. (2.00000) CR ( 6)Br 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16. (1.99996) CR ( 7)Br 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17. (2.00000) CR ( 8)Br 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 9)Br 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR (10)Br 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR (11)Br 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR (12)Br 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR (13)Br 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0000 0.0000 0.0000 0.0000 23. (1.99999) CR (14)Br 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0000 0.0000 24. (1.74122) LP ( 1) N 2 s( 2.30%)p42.39( 97.68%)d 0.01( 0.01%) 0.0000 0.1518 0.0005 0.0004 0.9834 -0.0085 -0.0986 0.0018 0.0000 0.0000 0.0069 0.0000 0.0000 -0.0083 0.0052 25. (1.99514) LP ( 1)Br 15 s( 86.67%)p 0.15( 13.33%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9309 0.0100 0.0001 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 -0.3650 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.0000 -0.0036 26. (1.97670) LP ( 2)Br 15 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 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 0.9998 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0131 0.0000 0.0000 0.0000 0.0000 27. (1.94849) LP ( 3)Br 15 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0140 0.0000 0.0000 -0.0026 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 28. (1.98825) BD ( 1) C 1- N 2 ( 38.05%) 0.6169* C 1 s( 24.61%)p 3.06( 75.25%)d 0.01( 0.14%) 0.0000 0.4954 -0.0262 -0.0021 0.1101 0.0128 0.4407 0.0058 -0.7381 -0.0342 0.0040 -0.0073 -0.0265 -0.0084 0.0230 ( 61.95%) 0.7871* N 2 s( 31.24%)p 2.20( 68.70%)d 0.00( 0.05%) 0.0000 0.5590 0.0005 -0.0001 -0.1279 0.0034 -0.4133 -0.0099 0.7069 -0.0007 0.0058 -0.0098 -0.0116 -0.0082 0.0145 29. (1.99038) BD ( 1) C 1- H 18 ( 61.79%) 0.7861* C 1 s( 25.15%)p 2.97( 74.76%)d 0.00( 0.09%) 0.0000 0.5015 0.0061 0.0003 0.6164 -0.0032 0.2258 -0.0188 0.5623 0.0001 0.0093 0.0245 0.0088 0.0109 0.0031 ( 38.21%) 0.6182* H 18 s(100.00%) 1.0000 0.0035 30. (1.99314) BD ( 1) C 1- H 19 ( 61.53%) 0.7844* C 1 s( 25.31%)p 2.95( 74.60%)d 0.00( 0.09%) 0.0000 0.5031 0.0083 0.0002 -0.7769 0.0021 0.1826 -0.0165 0.3297 0.0054 -0.0087 -0.0184 0.0047 0.0192 -0.0086 ( 38.47%) 0.6203* H 19 s(100.00%) 1.0000 0.0066 31. (1.99050) BD ( 1) C 1- H 20 ( 61.73%) 0.7857* C 1 s( 24.98%)p 3.00( 74.93%)d 0.00( 0.09%) 0.0000 0.4998 0.0004 0.0009 0.0543 -0.0008 -0.8480 0.0086 -0.1640 0.0168 -0.0038 -0.0005 0.0118 -0.0245 -0.0126 ( 38.27%) 0.6186* H 20 s(100.00%) 1.0000 0.0005 32. (1.98825) BD ( 1) N 2- C 3 ( 61.95%) 0.7871* N 2 s( 31.24%)p 2.20( 68.70%)d 0.00( 0.05%) 0.0000 0.5590 0.0005 -0.0001 -0.1279 0.0034 -0.4133 -0.0099 -0.7069 0.0007 0.0058 0.0098 0.0116 -0.0082 0.0145 ( 38.05%) 0.6169* C 3 s( 24.61%)p 3.06( 75.25%)d 0.01( 0.14%) 0.0000 0.4954 -0.0262 -0.0021 0.1101 0.0128 0.4407 0.0058 0.7381 0.0342 0.0040 0.0073 0.0265 -0.0084 0.0230 33. (1.98521) BD ( 1) N 2- C 7 ( 61.00%) 0.7810* N 2 s( 35.11%)p 1.85( 64.81%)d 0.00( 0.07%) 0.0000 0.5926 -0.0027 -0.0002 -0.0109 0.0049 0.8050 0.0044 0.0000 0.0000 -0.0058 0.0000 0.0000 -0.0256 -0.0076 ( 39.00%) 0.6245* C 7 s( 29.90%)p 2.34( 70.00%)d 0.00( 0.10%) 0.0000 0.5464 -0.0211 -0.0011 0.0132 0.0066 -0.8362 -0.0222 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0281 -0.0134 34. (1.99038) BD ( 1) C 3- H 4 ( 61.79%) 0.7861* C 3 s( 25.15%)p 2.97( 74.76%)d 0.00( 0.09%) 0.0000 0.5015 0.0061 0.0003 0.6164 -0.0032 0.2258 -0.0188 -0.5623 -0.0001 0.0093 -0.0245 -0.0088 0.0109 0.0031 ( 38.21%) 0.6182* H 4 s(100.00%) 1.0000 0.0035 35. (1.99050) BD ( 1) C 3- H 5 ( 61.73%) 0.7857* C 3 s( 24.98%)p 3.00( 74.93%)d 0.00( 0.09%) 0.0000 0.4998 0.0004 0.0009 0.0543 -0.0008 -0.8480 0.0086 0.1640 -0.0168 -0.0038 0.0005 -0.0118 -0.0245 -0.0126 ( 38.27%) 0.6186* H 5 s(100.00%) 1.0000 0.0005 36. (1.99314) BD ( 1) C 3- H 6 ( 61.53%) 0.7844* C 3 s( 25.31%)p 2.95( 74.60%)d 0.00( 0.09%) 0.0000 0.5031 0.0083 0.0002 -0.7769 0.0021 0.1826 -0.0165 -0.3297 -0.0054 -0.0087 0.0184 -0.0047 0.0192 -0.0086 ( 38.47%) 0.6203* H 6 s(100.00%) 1.0000 0.0066 37. (1.97497) BD ( 1) C 7- C 8 ( 51.05%) 0.7145* C 7 s( 34.99%)p 1.86( 64.96%)d 0.00( 0.05%) 0.0000 0.5915 0.0062 0.0003 -0.0035 0.0005 0.3867 -0.0158 0.7070 -0.0007 -0.0002 -0.0002 0.0146 -0.0060 0.0154 ( 48.95%) 0.6996* C 8 s( 34.62%)p 1.89( 65.31%)d 0.00( 0.07%) 0.0000 0.5883 -0.0055 -0.0022 0.0081 0.0009 -0.4414 -0.0196 -0.6766 0.0016 -0.0002 -0.0005 0.0184 -0.0096 0.0166 38. (1.97497) BD ( 1) C 7- C 12 ( 51.05%) 0.7145* C 7 s( 34.99%)p 1.86( 64.96%)d 0.00( 0.05%) 0.0000 0.5915 0.0062 0.0003 -0.0042 0.0005 0.3867 -0.0158 -0.7070 0.0007 -0.0002 0.0002 -0.0146 -0.0060 0.0154 ( 48.95%) 0.6996* C 12 s( 34.62%)p 1.89( 65.31%)d 0.00( 0.07%) 0.0000 0.5883 -0.0055 -0.0022 0.0068 0.0009 -0.4414 -0.0196 0.6767 -0.0016 -0.0002 0.0005 -0.0184 -0.0096 0.0166 39. (1.62508) BD ( 2) C 7- C 12 ( 46.17%) 0.6795* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0028 0.0045 0.0001 -0.9996 0.0090 -0.0141 0.0042 0.0005 0.0004 -0.0163 0.0113 0.0002 0.0002 -0.0008 ( 53.83%) 0.7337* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0016 0.0013 -0.0003 -0.9998 0.0067 -0.0028 -0.0002 0.0068 -0.0009 -0.0010 -0.0186 0.0000 -0.0002 0.0001 40. (1.97070) BD ( 1) C 8- C 9 ( 49.95%) 0.7067* C 8 s( 36.22%)p 1.76( 63.72%)d 0.00( 0.06%) 0.0000 0.6017 -0.0104 -0.0003 0.0007 -0.0005 0.7976 0.0159 0.0027 0.0296 0.0000 0.0000 -0.0030 -0.0226 -0.0079 ( 50.05%) 0.7075* C 9 s( 35.80%)p 1.79( 64.13%)d 0.00( 0.07%) 0.0000 0.5982 -0.0090 -0.0013 0.0013 -0.0001 -0.7999 -0.0144 0.0117 0.0344 0.0000 0.0000 0.0032 -0.0243 -0.0082 41. (1.71739) BD ( 2) C 8- C 9 ( 53.06%) 0.7284* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0026 0.0009 -0.0002 -0.9997 0.0073 -0.0010 0.0003 -0.0091 0.0002 -0.0164 0.0102 -0.0002 -0.0001 0.0001 ( 46.94%) 0.6851* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.0001 -0.9997 0.0109 -0.0018 0.0000 -0.0068 0.0002 0.0200 0.0103 0.0002 0.0000 0.0001 42. (1.97938) BD ( 1) C 8- H 17 ( 62.01%) 0.7875* C 8 s( 29.08%)p 2.44( 70.84%)d 0.00( 0.07%) 0.0000 0.5391 0.0126 0.0021 -0.0049 0.0004 -0.4094 0.0148 0.7353 -0.0029 0.0002 -0.0004 -0.0185 -0.0078 0.0183 ( 37.99%) 0.6163* H 17 s(100.00%) 1.0000 0.0010 43. (1.98199) BD ( 1) C 9- C 10 ( 49.49%) 0.7035* C 9 s( 35.12%)p 1.85( 64.81%)d 0.00( 0.07%) 0.0000 0.5925 -0.0121 -0.0008 0.0038 -0.0001 0.4329 0.0345 -0.6778 0.0043 0.0000 -0.0001 -0.0175 -0.0087 0.0181 ( 50.51%) 0.7107* C 10 s( 39.08%)p 1.56( 60.86%)d 0.00( 0.06%) 0.0000 0.6251 -0.0082 -0.0007 0.0009 0.0000 -0.3298 0.0103 0.7064 0.0281 0.0000 -0.0001 -0.0159 -0.0091 0.0164 44. (1.98064) BD ( 1) C 9- H 16 ( 62.71%) 0.7919* C 9 s( 29.02%)p 2.44( 70.91%)d 0.00( 0.07%) 0.0000 0.5384 0.0157 0.0020 -0.0058 0.0002 0.4131 -0.0122 0.7336 -0.0130 -0.0002 -0.0003 0.0192 -0.0084 0.0172 ( 37.29%) 0.6107* H 16 s(100.00%) 1.0000 0.0018 45. (1.98199) BD ( 1) C 10- C 11 ( 50.51%) 0.7107* C 10 s( 39.08%)p 1.56( 60.86%)d 0.00( 0.06%) 0.0000 0.6251 -0.0082 -0.0007 0.0017 0.0000 -0.3298 0.0103 -0.7064 -0.0281 0.0000 0.0001 0.0159 -0.0091 0.0164 ( 49.49%) 0.7035* C 11 s( 35.12%)p 1.85( 64.81%)d 0.00( 0.07%) 0.0000 0.5925 -0.0121 -0.0008 0.0045 -0.0001 0.4329 0.0345 0.6778 -0.0043 0.0000 0.0001 0.0175 -0.0087 0.0181 46. (1.69501) BD ( 2) C 10- C 11 ( 55.22%) 0.7431* C 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0006 0.0000 0.0000 -0.9999 -0.0004 -0.0028 0.0001 -0.0006 -0.0001 0.0110 0.0093 0.0000 0.0001 -0.0001 ( 44.78%) 0.6691* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0009 -0.0001 0.0000 -0.9997 0.0014 -0.0002 0.0000 0.0060 0.0001 -0.0014 -0.0218 -0.0001 0.0000 0.0001 47. (1.98670) BD ( 1) C 10-Br 15 ( 48.34%) 0.6953* C 10 s( 21.81%)p 3.58( 78.06%)d 0.01( 0.14%) 0.0000 0.4666 0.0195 0.0019 -0.0022 0.0002 0.8829 -0.0337 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0329 -0.0164 ( 51.66%) 0.7187*Br 15 s( 13.51%)p 6.36( 85.98%)d 0.04( 0.51%) 0.0000 0.0000 0.0000 -0.3643 0.0493 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0024 0.0002 0.0000 0.0000 -0.9257 -0.0538 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0623 0.0000 -0.0349 48. (1.97070) BD ( 1) C 11- C 12 ( 50.05%) 0.7075* C 11 s( 35.80%)p 1.79( 64.13%)d 0.00( 0.07%) 0.0000 0.5982 -0.0090 -0.0013 0.0007 -0.0001 -0.7999 -0.0144 -0.0117 -0.0344 0.0000 0.0000 -0.0032 -0.0243 -0.0082 ( 49.95%) 0.7067* C 12 s( 36.22%)p 1.76( 63.72%)d 0.00( 0.06%) 0.0000 0.6017 -0.0104 -0.0003 -0.0012 -0.0005 0.7976 0.0159 -0.0027 -0.0296 0.0000 0.0000 0.0030 -0.0226 -0.0079 49. (1.98064) BD ( 1) C 11- H 14 ( 62.71%) 0.7919* C 11 s( 29.02%)p 2.44( 70.91%)d 0.00( 0.07%) 0.0000 0.5384 0.0157 0.0020 -0.0040 0.0002 0.4131 -0.0122 -0.7336 0.0130 -0.0002 0.0003 -0.0192 -0.0084 0.0172 ( 37.29%) 0.6107* H 14 s(100.00%) 1.0000 0.0018 50. (1.97938) BD ( 1) C 12- H 13 ( 62.01%) 0.7875* C 12 s( 29.08%)p 2.44( 70.84%)d 0.00( 0.07%) 0.0000 0.5391 0.0126 0.0021 -0.0030 0.0004 -0.4094 0.0148 -0.7353 0.0029 0.0002 0.0004 0.0185 -0.0078 0.0183 ( 37.99%) 0.6163* H 13 s(100.00%) 1.0000 0.0010 ---------------- non-Lewis ---------------------------------------------------- 51. (0.01308) BD*( 1) C 1- N 2 ( 61.95%) 0.7871* C 1 s( 24.61%)p 3.06( 75.25%)d 0.01( 0.14%) 0.0000 0.4954 -0.0262 -0.0021 0.1101 0.0128 0.4407 0.0058 -0.7381 -0.0342 0.0040 -0.0073 -0.0265 -0.0084 0.0230 ( 38.05%) -0.6169* N 2 s( 31.24%)p 2.20( 68.70%)d 0.00( 0.05%) 0.0000 0.5590 0.0005 -0.0001 -0.1279 0.0034 -0.4133 -0.0099 0.7069 -0.0007 0.0058 -0.0098 -0.0116 -0.0082 0.0145 52. (0.01540) BD*( 1) C 1- H 18 ( 38.21%) 0.6182* C 1 s( 25.15%)p 2.97( 74.76%)d 0.00( 0.09%) 0.0000 -0.5015 -0.0061 -0.0003 -0.6164 0.0032 -0.2258 0.0188 -0.5623 -0.0001 -0.0093 -0.0245 -0.0088 -0.0109 -0.0031 ( 61.79%) -0.7861* H 18 s(100.00%) -1.0000 -0.0035 53. (0.02378) BD*( 1) C 1- H 19 ( 38.47%) 0.6203* C 1 s( 25.31%)p 2.95( 74.60%)d 0.00( 0.09%) 0.0000 -0.5031 -0.0083 -0.0002 0.7769 -0.0021 -0.1826 0.0165 -0.3297 -0.0054 0.0087 0.0184 -0.0047 -0.0192 0.0086 ( 61.53%) -0.7844* H 19 s(100.00%) -1.0000 -0.0066 54. (0.00516) BD*( 1) C 1- H 20 ( 38.27%) 0.6186* C 1 s( 24.98%)p 3.00( 74.93%)d 0.00( 0.09%) 0.0000 -0.4998 -0.0004 -0.0009 -0.0543 0.0008 0.8480 -0.0086 0.1640 -0.0168 0.0038 0.0005 -0.0118 0.0245 0.0126 ( 61.73%) -0.7857* H 20 s(100.00%) -1.0000 -0.0005 55. (0.01308) BD*( 1) N 2- C 3 ( 38.05%) 0.6169* N 2 s( 31.24%)p 2.20( 68.70%)d 0.00( 0.05%) 0.0000 -0.5590 -0.0005 0.0001 0.1279 -0.0034 0.4133 0.0099 0.7069 -0.0007 -0.0058 -0.0098 -0.0116 0.0082 -0.0145 ( 61.95%) -0.7871* C 3 s( 24.61%)p 3.06( 75.25%)d 0.01( 0.14%) 0.0000 -0.4954 0.0262 0.0021 -0.1101 -0.0128 -0.4407 -0.0058 -0.7381 -0.0342 -0.0040 -0.0073 -0.0265 0.0084 -0.0230 56. (0.02890) BD*( 1) N 2- C 7 ( 39.00%) 0.6245* N 2 s( 35.11%)p 1.85( 64.81%)d 0.00( 0.07%) 0.0000 -0.5926 0.0027 0.0002 0.0109 -0.0049 -0.8050 -0.0044 0.0000 0.0000 0.0058 0.0000 0.0000 0.0256 0.0076 ( 61.00%) -0.7810* C 7 s( 29.90%)p 2.34( 70.00%)d 0.00( 0.10%) 0.0000 -0.5464 0.0211 0.0011 -0.0132 -0.0066 0.8362 0.0222 0.0000 0.0000 0.0005 0.0000 0.0000 0.0281 0.0134 57. (0.01540) BD*( 1) C 3- H 4 ( 38.21%) 0.6182* C 3 s( 25.15%)p 2.97( 74.76%)d 0.00( 0.09%) 0.0000 -0.5015 -0.0061 -0.0003 -0.6164 0.0032 -0.2258 0.0188 0.5623 0.0001 -0.0093 0.0245 0.0088 -0.0109 -0.0031 ( 61.79%) -0.7861* H 4 s(100.00%) -1.0000 -0.0035 58. (0.00516) BD*( 1) C 3- H 5 ( 38.27%) 0.6186* C 3 s( 24.98%)p 3.00( 74.93%)d 0.00( 0.09%) 0.0000 -0.4998 -0.0004 -0.0009 -0.0543 0.0008 0.8480 -0.0086 -0.1640 0.0168 0.0038 -0.0005 0.0118 0.0245 0.0126 ( 61.73%) -0.7857* H 5 s(100.00%) -1.0000 -0.0005 59. (0.02378) BD*( 1) C 3- H 6 ( 38.47%) 0.6203* C 3 s( 25.31%)p 2.95( 74.60%)d 0.00( 0.09%) 0.0000 -0.5031 -0.0083 -0.0002 0.7769 -0.0021 -0.1826 0.0165 0.3297 0.0054 0.0087 -0.0184 0.0047 -0.0192 0.0086 ( 61.53%) -0.7844* H 6 s(100.00%) -1.0000 -0.0066 60. (0.02062) BD*( 1) C 7- C 8 ( 48.95%) 0.6996* C 7 s( 34.99%)p 1.86( 64.96%)d 0.00( 0.05%) 0.0000 -0.5915 -0.0062 -0.0003 0.0035 -0.0005 -0.3867 0.0158 -0.7070 0.0007 0.0002 0.0002 -0.0146 0.0060 -0.0154 ( 51.05%) -0.7145* C 8 s( 34.62%)p 1.89( 65.31%)d 0.00( 0.07%) 0.0000 -0.5883 0.0055 0.0022 -0.0081 -0.0009 0.4414 0.0196 0.6766 -0.0016 0.0002 0.0005 -0.0184 0.0096 -0.0166 61. (0.02063) BD*( 1) C 7- C 12 ( 48.95%) 0.6996* C 7 s( 34.99%)p 1.86( 64.96%)d 0.00( 0.05%) 0.0000 -0.5915 -0.0062 -0.0003 0.0042 -0.0005 -0.3867 0.0158 0.7070 -0.0007 0.0002 -0.0002 0.0146 0.0060 -0.0154 ( 51.05%) -0.7145* C 12 s( 34.62%)p 1.89( 65.31%)d 0.00( 0.07%) 0.0000 -0.5883 0.0055 0.0022 -0.0068 -0.0009 0.4414 0.0196 -0.6767 0.0016 0.0002 -0.0005 0.0184 0.0096 -0.0166 62. (0.42786) BD*( 2) C 7- C 12 ( 53.83%) 0.7337* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0028 0.0045 0.0001 -0.9996 0.0090 -0.0141 0.0042 0.0005 0.0004 -0.0163 0.0113 0.0002 0.0002 -0.0008 ( 46.17%) -0.6795* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0016 0.0013 -0.0003 -0.9998 0.0067 -0.0028 -0.0002 0.0068 -0.0009 -0.0010 -0.0186 0.0000 -0.0002 0.0001 63. (0.01362) BD*( 1) C 8- C 9 ( 50.05%) 0.7075* C 8 s( 36.22%)p 1.76( 63.72%)d 0.00( 0.06%) 0.0000 0.6017 -0.0104 -0.0003 0.0007 -0.0005 0.7976 0.0159 0.0027 0.0296 0.0000 0.0000 -0.0030 -0.0226 -0.0079 ( 49.95%) -0.7067* C 9 s( 35.80%)p 1.79( 64.13%)d 0.00( 0.07%) 0.0000 0.5982 -0.0090 -0.0013 0.0013 -0.0001 -0.7999 -0.0144 0.0117 0.0344 0.0000 0.0000 0.0032 -0.0243 -0.0082 64. (0.34321) BD*( 2) C 8- C 9 ( 46.94%) 0.6851* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0026 0.0009 -0.0002 -0.9997 0.0073 -0.0010 0.0003 -0.0091 0.0002 -0.0164 0.0102 -0.0002 -0.0001 0.0001 ( 53.06%) -0.7284* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.0001 -0.9997 0.0109 -0.0018 0.0000 -0.0068 0.0002 0.0200 0.0103 0.0002 0.0000 0.0001 65. (0.01172) BD*( 1) C 8- H 17 ( 37.99%) 0.6163* C 8 s( 29.08%)p 2.44( 70.84%)d 0.00( 0.07%) 0.0000 -0.5391 -0.0126 -0.0021 0.0049 -0.0004 0.4094 -0.0148 -0.7353 0.0029 -0.0002 0.0004 0.0185 0.0078 -0.0183 ( 62.01%) -0.7875* H 17 s(100.00%) -1.0000 -0.0010 66. (0.02386) BD*( 1) C 9- C 10 ( 50.51%) 0.7107* C 9 s( 35.12%)p 1.85( 64.81%)d 0.00( 0.07%) 0.0000 -0.5925 0.0121 0.0008 -0.0038 0.0001 -0.4329 -0.0345 0.6778 -0.0043 0.0000 0.0001 0.0175 0.0087 -0.0181 ( 49.49%) -0.7035* C 10 s( 39.08%)p 1.56( 60.86%)d 0.00( 0.06%) 0.0000 -0.6251 0.0082 0.0007 -0.0009 0.0000 0.3298 -0.0103 -0.7064 -0.0281 0.0000 0.0001 0.0159 0.0091 -0.0164 67. (0.01229) BD*( 1) C 9- H 16 ( 37.29%) 0.6107* C 9 s( 29.02%)p 2.44( 70.91%)d 0.00( 0.07%) 0.0000 -0.5384 -0.0157 -0.0020 0.0058 -0.0002 -0.4131 0.0122 -0.7336 0.0130 0.0002 0.0003 -0.0192 0.0084 -0.0172 ( 62.71%) -0.7919* H 16 s(100.00%) -1.0000 -0.0018 68. (0.02386) BD*( 1) C 10- C 11 ( 49.49%) 0.7035* C 10 s( 39.08%)p 1.56( 60.86%)d 0.00( 0.06%) 0.0000 0.6251 -0.0082 -0.0007 0.0017 0.0000 -0.3298 0.0103 -0.7064 -0.0281 0.0000 0.0001 0.0159 -0.0091 0.0164 ( 50.51%) -0.7107* C 11 s( 35.12%)p 1.85( 64.81%)d 0.00( 0.07%) 0.0000 0.5925 -0.0121 -0.0008 0.0045 -0.0001 0.4329 0.0345 0.6778 -0.0043 0.0000 0.0001 0.0175 -0.0087 0.0181 69. (0.41503) BD*( 2) C 10- C 11 ( 44.78%) 0.6691* C 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0006 0.0000 0.0000 0.9999 0.0004 0.0028 -0.0001 0.0006 0.0001 -0.0110 -0.0093 0.0000 -0.0001 0.0001 ( 55.22%) -0.7431* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0009 0.0001 0.0000 0.9997 -0.0014 0.0002 0.0000 -0.0060 -0.0001 0.0014 0.0218 0.0001 0.0000 -0.0001 70. (0.03156) BD*( 1) C 10-Br 15 ( 51.66%) 0.7187* C 10 s( 21.81%)p 3.58( 78.06%)d 0.01( 0.14%) 0.0000 0.4666 0.0195 0.0019 -0.0022 0.0002 0.8829 -0.0337 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0329 -0.0164 ( 48.34%) -0.6953*Br 15 s( 13.51%)p 6.36( 85.98%)d 0.04( 0.51%) 0.0000 0.0000 0.0000 -0.3643 0.0493 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0024 0.0002 0.0000 0.0000 -0.9257 -0.0538 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0623 0.0000 -0.0349 71. (0.01362) BD*( 1) C 11- C 12 ( 49.95%) 0.7067* C 11 s( 35.80%)p 1.79( 64.13%)d 0.00( 0.07%) 0.0000 -0.5982 0.0090 0.0013 -0.0007 0.0001 0.7999 0.0144 0.0117 0.0344 0.0000 0.0000 0.0032 0.0243 0.0082 ( 50.05%) -0.7075* C 12 s( 36.22%)p 1.76( 63.72%)d 0.00( 0.06%) 0.0000 -0.6017 0.0104 0.0003 0.0012 0.0005 -0.7976 -0.0159 0.0027 0.0296 0.0000 0.0000 -0.0030 0.0226 0.0079 72. (0.01229) BD*( 1) C 11- H 14 ( 37.29%) 0.6107* C 11 s( 29.02%)p 2.44( 70.91%)d 0.00( 0.07%) 0.0000 -0.5384 -0.0157 -0.0020 0.0040 -0.0002 -0.4131 0.0122 0.7336 -0.0130 0.0002 -0.0003 0.0192 0.0084 -0.0172 ( 62.71%) -0.7919* H 14 s(100.00%) -1.0000 -0.0018 73. (0.01172) BD*( 1) C 12- H 13 ( 37.99%) 0.6163* C 12 s( 29.08%)p 2.44( 70.84%)d 0.00( 0.07%) 0.0000 -0.5391 -0.0126 -0.0021 0.0030 -0.0004 0.4094 -0.0148 0.7353 -0.0029 -0.0002 -0.0004 -0.0185 0.0078 -0.0183 ( 62.01%) -0.7875* H 13 s(100.00%) -1.0000 -0.0010 74. (0.00264) RY ( 1) C 1 s( 0.55%)p99.99( 91.55%)d14.43( 7.90%) 0.0000 -0.0111 0.0726 -0.0092 0.0002 -0.0352 -0.0273 -0.8600 -0.0138 -0.4169 0.0071 -0.0355 0.1008 0.1796 0.1878 75. (0.00162) RY ( 2) C 1 s( 4.51%)p 7.59( 34.20%)d13.60( 61.29%) 0.0000 -0.0012 0.2117 -0.0163 0.0246 0.5118 0.0030 -0.0953 -0.0058 0.2652 0.2558 -0.7079 0.0238 0.1592 -0.1432 76. (0.00072) RY ( 3) C 1 s( 32.47%)p 1.77( 57.34%)d 0.31( 10.19%) 0.0000 0.0049 0.5685 -0.0387 0.0017 -0.2115 0.0239 -0.3201 -0.0390 0.6512 -0.1097 0.2508 -0.0973 -0.1135 -0.0682 77. (0.00037) RY ( 4) C 1 s( 7.38%)p 8.42( 62.12%)d 4.13( 30.50%) 0.0000 0.0041 -0.1915 0.1926 0.0123 -0.7716 0.0103 -0.0159 -0.0124 0.1585 0.1294 -0.4484 0.2340 0.1318 -0.1228 78. (0.00008) RY ( 5) C 1 s( 17.87%)p 1.40( 24.94%)d 3.20( 57.20%) 79. (0.00002) RY ( 6) C 1 s( 1.98%)p 1.99( 3.94%)d47.63( 94.09%) 80. (0.00001) RY ( 7) C 1 s( 7.98%)p 0.43( 3.41%)d11.11( 88.61%) 81. (0.00000) RY ( 8) C 1 s( 47.83%)p 0.09( 4.32%)d 1.00( 47.85%) 82. (0.00000) RY ( 9) C 1 s( 42.65%)p 0.05( 2.30%)d 1.29( 55.04%) 83. (0.00000) RY (10) C 1 s( 36.74%)p 0.45( 16.35%)d 1.28( 46.92%) 84. (0.00504) RY ( 1) N 2 s( 2.76%)p35.05( 96.72%)d 0.19( 0.52%) 0.0000 0.0090 0.1657 0.0085 -0.0094 -0.9652 0.0006 0.1885 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0686 -0.0205 85. (0.00159) RY ( 2) N 2 s( 0.00%)p 1.00( 82.33%)d 0.21( 17.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.9073 0.0000 0.0965 0.4091 0.0000 0.0000 86. (0.00078) RY ( 3) N 2 s( 12.76%)p 3.28( 41.83%)d 3.56( 45.41%) 0.0000 0.0072 0.3571 -0.0010 0.0007 0.1969 0.0082 0.6160 0.0000 0.0000 -0.0505 0.0000 0.0000 0.3767 0.5564 87. (0.00054) RY ( 4) N 2 s( 74.08%)p 0.35( 25.60%)d 0.00( 0.32%) 0.0000 -0.0053 0.8606 0.0035 0.0019 0.0451 0.0079 -0.5039 0.0000 0.0000 0.0051 0.0000 0.0000 -0.0509 0.0245 88. (0.00034) RY ( 5) N 2 s( 0.12%)p 3.63( 0.44%)d99.99( 99.44%) 0.0000 -0.0016 0.0346 -0.0007 -0.0050 0.0172 0.0093 0.0628 0.0000 0.0000 0.9946 0.0000 0.0000 0.0563 -0.0459 89. (0.00028) RY ( 6) N 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 0.0279 0.0000 0.9572 -0.2880 0.0000 0.0000 90. (0.00011) RY ( 7) N 2 s( 16.15%)p 2.01( 32.44%)d 3.18( 51.41%) 0.0000 0.0010 0.3090 -0.2569 -0.0023 0.1418 -0.0226 0.5511 0.0000 0.0000 -0.0516 0.0000 0.0000 -0.4127 -0.5841 91. (0.00008) RY ( 8) N 2 s( 0.00%)p 1.00( 17.63%)d 4.67( 82.37%) 92. (0.00001) RY ( 9) N 2 s( 67.86%)p 0.02( 1.69%)d 0.45( 30.45%) 93. (0.00000) RY (10) N 2 s( 26.37%)p 0.05( 1.34%)d 2.74( 72.29%) 94. (0.00264) RY ( 1) C 3 s( 0.55%)p99.99( 91.55%)d14.43( 7.90%) 0.0000 -0.0111 0.0726 -0.0092 0.0002 -0.0352 -0.0273 -0.8600 0.0138 0.4169 0.0071 0.0355 -0.1008 0.1796 0.1878 95. (0.00162) RY ( 2) C 3 s( 4.51%)p 7.59( 34.20%)d13.60( 61.29%) 0.0000 -0.0012 0.2117 -0.0163 0.0246 0.5118 0.0030 -0.0953 0.0058 -0.2652 0.2558 0.7079 -0.0238 0.1592 -0.1432 96. (0.00072) RY ( 3) C 3 s( 32.47%)p 1.77( 57.34%)d 0.31( 10.19%) 0.0000 0.0049 0.5685 -0.0387 0.0017 -0.2115 0.0239 -0.3201 0.0390 -0.6512 -0.1097 -0.2508 0.0973 -0.1135 -0.0682 97. (0.00037) RY ( 4) C 3 s( 7.38%)p 8.42( 62.12%)d 4.13( 30.50%) 0.0000 0.0041 -0.1915 0.1926 0.0123 -0.7716 0.0103 -0.0159 0.0124 -0.1585 0.1294 0.4484 -0.2340 0.1318 -0.1228 98. (0.00008) RY ( 5) C 3 s( 17.87%)p 1.40( 24.94%)d 3.20( 57.20%) 99. (0.00002) RY ( 6) C 3 s( 1.98%)p 1.99( 3.94%)d47.63( 94.09%) 100. (0.00001) RY ( 7) C 3 s( 7.98%)p 0.43( 3.41%)d11.11( 88.61%) 101. (0.00000) RY ( 8) C 3 s( 47.83%)p 0.09( 4.32%)d 1.00( 47.85%) 102. (0.00000) RY ( 9) C 3 s( 42.65%)p 0.05( 2.30%)d 1.29( 55.04%) 103. (0.00000) RY (10) C 3 s( 36.74%)p 0.45( 16.35%)d 1.28( 46.92%) 104. (0.00151) RY ( 1) H 4 s(100.00%) -0.0035 1.0000 105. (0.00059) RY ( 1) H 5 s(100.00%) -0.0005 1.0000 106. (0.00259) RY ( 1) H 6 s(100.00%) -0.0066 1.0000 107. (0.00642) RY ( 1) C 7 s( 0.00%)p 1.00( 94.58%)d 0.06( 5.42%) 0.0000 0.0000 0.0001 0.0000 0.0003 0.0003 0.0000 0.0002 0.0057 0.9725 -0.0007 -0.0059 -0.2328 0.0000 0.0000 108. (0.00362) RY ( 2) C 7 s( 2.54%)p33.06( 84.12%)d 5.24( 13.34%) 0.0000 -0.0256 0.1565 0.0175 -0.0074 -0.1244 -0.0079 -0.9086 0.0000 0.0002 0.1799 -0.0130 -0.0004 0.1766 0.2639 109. (0.00245) RY ( 3) C 7 s( 6.68%)p 4.69( 31.32%)d 9.28( 62.00%) 0.0000 -0.0054 0.2581 0.0142 0.0189 0.5381 -0.0044 -0.1525 0.0000 0.0001 -0.7786 0.0689 0.0018 0.0741 0.0593 110. (0.00070) RY ( 4) C 7 s( 0.15%)p20.91( 3.24%)d99.99( 96.61%) 0.0000 -0.0008 0.0321 -0.0228 -0.0100 0.1792 0.0006 -0.0023 0.0003 -0.0129 0.0452 -0.9813 -0.0290 -0.0134 -0.0113 111. (0.00048) RY ( 5) C 7 s( 3.35%)p18.96( 63.53%)d 9.89( 33.12%) 0.0000 0.0083 0.1083 0.1473 0.0004 -0.7920 -0.0122 0.0883 0.0001 -0.0026 -0.5195 -0.1717 -0.0059 0.1423 0.1075 112. (0.00042) RY ( 6) C 7 s( 85.46%)p 0.07( 6.14%)d 0.10( 8.41%) 0.0000 0.0136 0.9177 -0.1108 0.0016 -0.0184 -0.0255 0.2457 0.0000 0.0006 0.2594 0.0383 0.0014 0.1131 0.0505 113. (0.00012) RY ( 7) C 7 s( 0.00%)p 1.00( 5.45%)d17.36( 94.55%) 0.0000 0.0000 -0.0002 0.0013 -0.0001 -0.0002 0.0000 0.0004 -0.0198 0.2326 -0.0007 -0.0319 0.9719 0.0007 0.0009 114. (0.00009) RY ( 8) C 7 s( 54.39%)p 0.14( 7.86%)d 0.69( 37.75%) 115. (0.00004) RY ( 9) C 7 s( 45.73%)p 0.08( 3.59%)d 1.11( 50.69%) 116. (0.00000) RY (10) C 7 s( 1.80%)p 0.17( 0.31%)d54.27( 97.88%) 117. (0.00394) RY ( 1) C 8 s( 0.05%)p99.99( 92.95%)d99.99( 7.00%) 0.0000 0.0114 -0.0135 0.0145 0.0002 0.0062 0.0167 0.3995 -0.0188 -0.8771 -0.0032 -0.0019 -0.2405 0.0238 0.1074 118. (0.00216) RY ( 2) C 8 s( 0.58%)p99.99( 97.26%)d 3.70( 2.16%) 0.0000 -0.0123 0.0720 -0.0225 0.0008 0.0114 -0.0194 0.8971 -0.0202 0.4085 -0.0035 0.0018 0.0540 0.0707 0.1169 119. (0.00086) RY ( 3) C 8 s( 0.41%)p99.99( 90.95%)d21.34( 8.65%) 0.0000 0.0001 0.0616 -0.0161 0.0018 0.9535 0.0020 -0.0162 -0.0003 -0.0012 0.2896 -0.0490 -0.0050 0.0139 -0.0016 120. (0.00057) RY ( 4) C 8 s( 0.02%)p99.99( 5.30%)d99.99( 94.68%) 0.0000 0.0002 0.0149 -0.0051 -0.0104 -0.2298 -0.0002 0.0055 -0.0008 -0.0035 0.8377 0.4949 0.0010 -0.0088 0.0045 121. (0.00020) RY ( 5) C 8 s( 98.52%)p 0.01( 0.99%)d 0.01( 0.50%) 0.0000 0.0051 0.9626 -0.2419 0.0014 -0.0542 0.0129 -0.0588 -0.0096 -0.0568 -0.0420 0.0154 0.0355 0.0350 -0.0220 122. (0.00008) RY ( 6) C 8 s( 9.21%)p 0.24( 2.19%)d 9.62( 88.60%) 123. (0.00003) RY ( 7) C 8 s( 83.72%)p 0.01( 0.97%)d 0.18( 15.31%) 124. (0.00002) RY ( 8) C 8 s( 0.62%)p 5.58( 3.46%)d99.99( 95.92%) 125. (0.00001) RY ( 9) C 8 s( 4.16%)p 1.45( 6.01%)d21.59( 89.83%) 126. (0.00000) RY (10) C 8 s( 2.79%)p 0.03( 0.09%)d34.78( 97.12%) 127. (0.00506) RY ( 1) C 9 s( 0.02%)p99.99( 94.84%)d99.99( 5.14%) 0.0000 0.0139 0.0011 0.0067 0.0002 0.0100 -0.0108 -0.6556 -0.0351 -0.7191 -0.0016 -0.0007 0.1939 0.0363 0.1115 128. (0.00285) RY ( 2) C 9 s( 1.15%)p84.95( 97.51%)d 1.17( 1.35%) 0.0000 0.0069 0.1069 -0.0030 0.0000 0.0078 -0.0357 0.7402 0.0114 -0.6524 -0.0024 0.0003 0.1075 -0.0207 -0.0383 129. (0.00090) RY ( 3) C 9 s( 0.01%)p 1.00( 25.60%)d 2.91( 74.40%) 0.0000 -0.0001 0.0086 0.0042 0.0156 0.5056 0.0001 0.0009 -0.0002 0.0067 0.7377 -0.4469 0.0066 0.0015 -0.0011 130. (0.00043) RY ( 4) C 9 s( 22.68%)p 2.24( 50.79%)d 1.17( 26.53%) 0.0000 0.0015 0.4691 -0.0818 0.0012 -0.7121 -0.0081 -0.0190 -0.0071 0.0183 0.4618 -0.0363 -0.0822 0.0990 0.1848 131. (0.00041) RY ( 5) C 9 s( 59.03%)p 0.33( 19.51%)d 0.36( 21.46%) 0.0000 0.0019 0.7524 -0.1557 -0.0007 0.4372 -0.0124 -0.0303 -0.0115 0.0522 -0.2940 0.0208 -0.1338 0.1533 0.2939 132. (0.00010) RY ( 6) C 9 s( 15.97%)p 0.12( 1.96%)d 5.14( 82.07%) 133. (0.00005) RY ( 7) C 9 s( 98.85%)p 0.00( 0.07%)d 0.01( 1.08%) 134. (0.00003) RY ( 8) C 9 s( 0.10%)p46.64( 4.61%)d99.99( 95.29%) 135. (0.00002) RY ( 9) C 9 s( 1.85%)p 2.85( 5.27%)d50.28( 92.88%) 136. (0.00000) RY (10) C 9 s( 0.41%)p 0.10( 0.04%)d99.99( 99.55%) 137. (0.00647) RY ( 1) C 10 s( 0.00%)p 1.00( 96.96%)d 0.03( 3.04%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 -0.0431 0.9838 -0.0001 -0.0004 -0.1743 0.0000 0.0000 138. (0.00596) RY ( 2) C 10 s( 0.33%)p99.99( 91.79%)d23.72( 7.88%) 0.0000 0.0047 0.0455 -0.0351 0.0000 -0.0057 0.0438 0.9571 0.0000 0.0000 0.0009 0.0002 0.0000 0.1775 0.2174 139. (0.00195) RY ( 3) C 10 s( 0.00%)p 1.00( 60.64%)d 0.65( 39.36%) 0.0000 -0.0001 0.0020 -0.0008 -0.0078 0.7787 -0.0001 0.0041 0.0000 -0.0001 -0.6243 -0.0621 0.0002 0.0028 0.0021 140. (0.00071) RY ( 4) C 10 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 0.0000 0.0003 -0.0001 0.0088 0.0422 0.0000 0.0000 0.0000 -0.0011 -0.0467 0.9979 -0.0088 0.0002 0.0001 141. (0.00040) RY ( 5) C 10 s( 0.00%)p 1.00( 3.09%)d31.39( 96.91%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0153 0.1750 -0.0003 0.0088 0.9844 0.0000 0.0000 142. (0.00030) RY ( 6) C 10 s( 66.17%)p 0.06( 4.06%)d 0.45( 29.77%) 0.0000 0.0064 0.8005 -0.1442 0.0000 -0.0048 -0.0066 -0.2013 0.0000 0.0000 -0.0015 -0.0002 0.0000 0.4041 0.3667 143. (0.00008) RY ( 7) C 10 s( 40.40%)p 0.10( 4.17%)d 1.37( 55.43%) 144. (0.00006) RY ( 8) C 10 s( 0.08%)p99.99( 39.13%)d99.99( 60.79%) 145. (0.00004) RY ( 9) C 10 s( 83.36%)p 0.00( 0.22%)d 0.20( 16.42%) 146. (0.00000) RY (10) C 10 s( 9.69%)p 0.00( 0.00%)d 9.32( 90.30%) 147. (0.00506) RY ( 1) C 11 s( 0.02%)p99.99( 94.84%)d99.99( 5.14%) 0.0000 0.0139 0.0011 0.0067 0.0003 0.0102 -0.0108 -0.6556 0.0351 0.7191 -0.0013 0.0009 -0.1939 0.0364 0.1115 148. (0.00285) RY ( 2) C 11 s( 1.15%)p84.95( 97.51%)d 1.17( 1.35%) 0.0000 0.0069 0.1069 -0.0030 0.0000 0.0076 -0.0357 0.7402 -0.0114 0.6524 -0.0025 -0.0004 -0.1075 -0.0207 -0.0383 149. (0.00103) RY ( 3) C 11 s( 0.01%)p 1.00( 35.16%)d 1.84( 64.83%) 0.0000 -0.0001 0.0069 0.0034 -0.0096 0.5928 0.0001 0.0014 0.0003 -0.0080 0.6763 0.4369 -0.0065 0.0008 -0.0020 150. (0.00042) RY ( 4) C 11 s( 75.08%)p 0.07( 5.42%)d 0.26( 19.50%) 0.0000 0.0024 0.8507 -0.1644 -0.0012 -0.2243 -0.0143 -0.0343 0.0129 -0.0486 0.1728 0.0274 0.1500 0.1758 0.3332 151. (0.00039) RY ( 5) C 11 s( 6.64%)p 8.34( 55.37%)d 5.73( 37.99%) 0.0000 0.0004 0.2499 -0.0626 0.0037 0.7436 -0.0039 -0.0102 0.0038 -0.0259 -0.5990 -0.0845 0.0464 0.0489 0.0974 152. (0.00010) RY ( 6) C 11 s( 15.97%)p 0.12( 1.96%)d 5.14( 82.07%) 153. (0.00005) RY ( 7) C 11 s( 98.85%)p 0.00( 0.07%)d 0.01( 1.08%) 154. (0.00003) RY ( 8) C 11 s( 0.10%)p46.76( 4.56%)d99.99( 95.34%) 155. (0.00002) RY ( 9) C 11 s( 1.85%)p 2.85( 5.27%)d50.25( 92.88%) 156. (0.00000) RY (10) C 11 s( 0.41%)p 0.10( 0.04%)d99.99( 99.55%) 157. (0.00394) RY ( 1) C 12 s( 0.05%)p99.99( 92.95%)d99.99( 7.00%) 0.0000 0.0114 -0.0135 0.0144 -0.0008 0.0081 0.0167 0.3996 0.0188 0.8770 -0.0044 0.0029 0.2405 0.0238 0.1074 158. (0.00216) RY ( 2) C 12 s( 0.58%)p99.99( 97.26%)d 3.70( 2.16%) 0.0000 -0.0123 0.0719 -0.0225 0.0006 0.0124 -0.0194 0.8970 0.0202 -0.4087 -0.0057 -0.0004 -0.0540 0.0707 0.1169 159. (0.00085) RY ( 3) C 12 s( 0.29%)p99.99( 94.47%)d17.75( 5.23%) 0.0000 0.0001 0.0526 -0.0133 0.0024 0.9718 0.0019 -0.0192 -0.0001 -0.0014 -0.0335 0.2257 0.0047 0.0161 -0.0033 160. (0.00060) RY ( 4) C 12 s( 0.16%)p10.64( 1.74%)d99.99( 98.09%) 0.0000 0.0002 0.0387 -0.0117 0.0083 0.1316 0.0005 0.0019 0.0007 0.0042 0.8849 -0.4448 0.0003 -0.0029 0.0035 161. (0.00020) RY ( 5) C 12 s( 98.49%)p 0.01( 1.00%)d 0.01( 0.51%) 0.0000 0.0051 0.9625 -0.2419 0.0013 -0.0552 0.0129 -0.0588 0.0096 0.0568 -0.0443 -0.0144 -0.0355 0.0349 -0.0220 162. (0.00008) RY ( 6) C 12 s( 9.21%)p 0.24( 2.19%)d 9.62( 88.60%) 163. (0.00003) RY ( 7) C 12 s( 83.72%)p 0.01( 0.97%)d 0.18( 15.31%) 164. (0.00002) RY ( 8) C 12 s( 0.62%)p 5.59( 3.47%)d99.99( 95.90%) 165. (0.00001) RY ( 9) C 12 s( 4.16%)p 1.45( 6.01%)d21.59( 89.83%) 166. (0.00000) RY (10) C 12 s( 2.79%)p 0.03( 0.09%)d34.79( 97.12%) 167. (0.00086) RY ( 1) H 13 s(100.00%) -0.0010 1.0000 168. (0.00109) RY ( 1) H 14 s(100.00%) -0.0018 1.0000 169. (0.00305) RY ( 1)Br 15 s( 0.00%)p 1.00( 16.46%)d 5.08( 83.54%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0015 -0.0004 0.0000 0.0000 0.0000 -0.0087 0.4056 0.0000 0.0000 0.0003 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 -0.0011 170. (0.00113) RY ( 2)Br 15 s( 0.00%)p 1.00( 40.79%)d 1.45( 59.21%) 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 0.0013 -0.6386 0.0000 0.0000 0.0000 -0.0012 0.0000 0.7695 0.0000 0.0000 0.0000 0.0000 171. (0.00045) RY ( 3)Br 15 s( 13.58%)p 4.75( 64.44%)d 1.62( 21.98%) 0.0000 0.0000 0.0000 0.0239 0.3463 -0.1189 0.0331 0.0026 0.0000 0.0000 -0.0003 -0.0002 0.0000 0.0000 0.0902 -0.7977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4554 0.0000 -0.1112 172. (0.00008) RY ( 4)Br 15 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 173. (0.00005) RY ( 5)Br 15 s( 14.94%)p 0.25( 3.80%)d 5.44( 81.25%) 174. (0.00002) RY ( 6)Br 15 s( 0.00%)p 1.00( 59.21%)d 0.69( 40.79%) 175. (0.00002) RY ( 7)Br 15 s( 7.18%)p 2.37( 17.01%)d10.55( 75.81%) 176. (0.00002) RY ( 8)Br 15 s( 94.85%)p 0.03( 2.46%)d 0.03( 2.69%) 177. (0.00001) RY ( 9)Br 15 s( 0.43%)p99.99( 83.06%)d38.43( 16.51%) 178. (0.00000) RY (10)Br 15 s( 70.92%)p 0.19( 13.44%)d 0.22( 15.64%) 179. (0.00000) RY (11)Br 15 s( 98.45%)p 0.00( 0.02%)d 0.02( 1.53%) 180. (0.00000) RY (12)Br 15 s( 99.46%)p 0.00( 0.03%)d 0.01( 0.51%) 181. (0.00109) RY ( 1) H 16 s(100.00%) -0.0018 1.0000 182. (0.00086) RY ( 1) H 17 s(100.00%) -0.0010 1.0000 183. (0.00151) RY ( 1) H 18 s(100.00%) -0.0035 1.0000 184. (0.00259) RY ( 1) H 19 s(100.00%) -0.0066 1.0000 185. (0.00059) RY ( 1) H 20 s(100.00%) -0.0005 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 24. LP ( 1) N 2 -- -- 90.0 354.4 -- -- -- -- 26. LP ( 2)Br 15 -- -- 179.4 269.8 -- -- -- -- 27. LP ( 3)Br 15 -- -- 90.0 359.2 -- -- -- -- 29. BD ( 1) C 1- H 18 48.0 18.4 49.1 19.1 1.2 -- -- -- 30. BD ( 1) C 1- H 19 65.6 168.1 67.1 167.4 1.7 -- -- -- 34. BD ( 1) C 3- H 4 132.0 18.4 130.9 19.1 1.2 -- -- -- 36. BD ( 1) C 3- H 6 114.4 168.1 112.9 167.4 1.7 -- -- -- 37. BD ( 1) C 7- C 8 31.4 90.9 28.7 90.4 2.7 147.3 271.1 1.3 38. BD ( 1) C 7- C 12 148.6 90.9 151.3 90.5 2.7 32.7 270.9 1.3 39. BD ( 2) C 7- C 12 148.6 90.9 90.4 179.9 89.1 89.1 180.3 89.5 41. BD ( 2) C 8- C 9 90.1 90.0 90.8 179.5 89.5 89.8 359.4 89.4 43. BD ( 1) C 9- C 10 150.0 89.8 147.2 89.5 2.8 26.0 270.1 4.0 45. BD ( 1) C 10- C 11 150.0 269.8 154.0 270.2 4.0 32.8 89.5 2.8 46. BD ( 2) C 10- C 11 150.0 269.8 90.5 180.5 89.3 88.9 179.8 89.1 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 24. LP ( 1) N 2 52. BD*( 1) C 1- H 18 4.24 0.67 0.048 24. LP ( 1) N 2 53. BD*( 1) C 1- H 19 8.08 0.67 0.066 24. LP ( 1) N 2 57. BD*( 1) C 3- H 4 4.24 0.67 0.048 24. LP ( 1) N 2 59. BD*( 1) C 3- H 6 8.08 0.67 0.066 24. LP ( 1) N 2 62. BD*( 2) C 7- C 12 45.01 0.27 0.098 24. LP ( 1) N 2 75. RY ( 2) C 1 1.65 1.79 0.048 24. LP ( 1) N 2 95. RY ( 2) C 3 1.65 1.79 0.048 24. LP ( 1) N 2 109. RY ( 3) C 7 2.81 1.76 0.063 25. LP ( 1)Br 15 66. BD*( 1) C 9- C 10 0.59 1.25 0.024 25. LP ( 1)Br 15 68. BD*( 1) C 10- C 11 0.59 1.25 0.024 25. LP ( 1)Br 15 138. RY ( 2) C 10 1.00 1.82 0.038 26. LP ( 2)Br 15 66. BD*( 1) C 9- C 10 2.91 0.85 0.044 26. LP ( 2)Br 15 68. BD*( 1) C 10- C 11 2.91 0.85 0.044 26. LP ( 2)Br 15 137. RY ( 1) C 10 1.03 1.08 0.030 27. LP ( 3)Br 15 69. BD*( 2) C 10- C 11 10.52 0.30 0.050 27. LP ( 3)Br 15 139. RY ( 3) C 10 0.64 1.36 0.026 28. BD ( 1) C 1- N 2 56. BD*( 1) N 2- C 7 0.86 1.12 0.028 28. BD ( 1) C 1- N 2 57. BD*( 1) C 3- H 4 0.67 1.08 0.024 28. BD ( 1) C 1- N 2 61. BD*( 1) C 7- C 12 2.65 1.20 0.050 28. BD ( 1) C 1- N 2 94. RY ( 1) C 3 0.67 1.55 0.029 28. BD ( 1) C 1- N 2 107. RY ( 1) C 7 2.24 1.81 0.057 29. BD ( 1) C 1- H 18 55. BD*( 1) N 2- C 3 2.27 0.85 0.039 29. BD ( 1) C 1- H 18 84. RY ( 1) N 2 0.67 1.39 0.027 30. BD ( 1) C 1- H 19 55. BD*( 1) N 2- C 3 0.57 0.84 0.020 30. BD ( 1) C 1- H 19 84. RY ( 1) N 2 0.98 1.39 0.033 31. BD ( 1) C 1- H 20 56. BD*( 1) N 2- C 7 3.25 0.97 0.050 32. BD ( 1) N 2- C 3 52. BD*( 1) C 1- H 18 0.67 1.08 0.024 32. BD ( 1) N 2- C 3 56. BD*( 1) N 2- C 7 0.86 1.12 0.028 32. BD ( 1) N 2- C 3 60. BD*( 1) C 7- C 8 2.65 1.20 0.050 32. BD ( 1) N 2- C 3 74. RY ( 1) C 1 0.67 1.55 0.029 32. BD ( 1) N 2- C 3 107. RY ( 1) C 7 2.25 1.81 0.057 33. BD ( 1) N 2- C 7 51. BD*( 1) C 1- N 2 0.59 1.04 0.022 33. BD ( 1) N 2- C 7 54. BD*( 1) C 1- H 20 0.60 1.13 0.023 33. BD ( 1) N 2- C 7 55. BD*( 1) N 2- C 3 0.59 1.04 0.022 33. BD ( 1) N 2- C 7 58. BD*( 1) C 3- H 5 0.60 1.13 0.023 33. BD ( 1) N 2- C 7 60. BD*( 1) C 7- C 8 1.13 1.24 0.033 33. BD ( 1) N 2- C 7 61. BD*( 1) C 7- C 12 1.13 1.24 0.033 33. BD ( 1) N 2- C 7 63. BD*( 1) C 8- C 9 0.94 1.28 0.031 33. BD ( 1) N 2- C 7 71. BD*( 1) C 11- C 12 0.94 1.28 0.031 33. BD ( 1) N 2- C 7 74. RY ( 1) C 1 0.86 1.59 0.033 33. BD ( 1) N 2- C 7 94. RY ( 1) C 3 0.86 1.59 0.033 34. BD ( 1) C 3- H 4 51. BD*( 1) C 1- N 2 2.27 0.85 0.039 34. BD ( 1) C 3- H 4 84. RY ( 1) N 2 0.67 1.39 0.027 35. BD ( 1) C 3- H 5 56. BD*( 1) N 2- C 7 3.25 0.97 0.050 36. BD ( 1) C 3- H 6 51. BD*( 1) C 1- N 2 0.57 0.84 0.020 36. BD ( 1) C 3- H 6 84. RY ( 1) N 2 0.98 1.39 0.033 37. BD ( 1) C 7- C 8 55. BD*( 1) N 2- C 3 2.63 0.94 0.044 37. BD ( 1) C 7- C 8 56. BD*( 1) N 2- C 7 0.96 1.06 0.029 37. BD ( 1) C 7- C 8 61. BD*( 1) C 7- C 12 2.28 1.14 0.046 37. BD ( 1) C 7- C 8 63. BD*( 1) C 8- C 9 1.75 1.18 0.041 37. BD ( 1) C 7- C 8 65. BD*( 1) C 8- H 17 1.09 1.06 0.030 37. BD ( 1) C 7- C 8 67. BD*( 1) C 9- H 16 1.62 1.06 0.037 37. BD ( 1) C 7- C 8 73. BD*( 1) C 12- H 13 1.86 1.06 0.040 37. BD ( 1) C 7- C 8 85. RY ( 2) N 2 1.00 2.27 0.043 37. BD ( 1) C 7- C 8 127. RY ( 1) C 9 0.69 1.79 0.031 37. BD ( 1) C 7- C 8 128. RY ( 2) C 9 1.50 1.32 0.040 37. BD ( 1) C 7- C 8 157. RY ( 1) C 12 0.51 1.87 0.027 38. BD ( 1) C 7- C 12 51. BD*( 1) C 1- N 2 2.63 0.94 0.044 38. BD ( 1) C 7- C 12 56. BD*( 1) N 2- C 7 0.96 1.06 0.029 38. BD ( 1) C 7- C 12 60. BD*( 1) C 7- C 8 2.28 1.14 0.046 38. BD ( 1) C 7- C 12 65. BD*( 1) C 8- H 17 1.86 1.06 0.040 38. BD ( 1) C 7- C 12 71. BD*( 1) C 11- C 12 1.75 1.18 0.041 38. BD ( 1) C 7- C 12 72. BD*( 1) C 11- H 14 1.62 1.06 0.037 38. BD ( 1) C 7- C 12 73. BD*( 1) C 12- H 13 1.09 1.06 0.030 38. BD ( 1) C 7- C 12 85. RY ( 2) N 2 1.00 2.27 0.043 38. BD ( 1) C 7- C 12 117. RY ( 1) C 8 0.51 1.87 0.027 38. BD ( 1) C 7- C 12 147. RY ( 1) C 11 0.69 1.79 0.031 38. BD ( 1) C 7- C 12 148. RY ( 2) C 11 1.50 1.32 0.040 39. BD ( 2) C 7- C 12 64. BD*( 2) C 8- C 9 17.03 0.28 0.062 39. BD ( 2) C 7- C 12 69. BD*( 2) C 10- C 11 26.25 0.27 0.075 39. BD ( 2) C 7- C 12 84. RY ( 1) N 2 0.84 1.14 0.028 39. BD ( 2) C 7- C 12 119. RY ( 3) C 8 0.80 0.97 0.025 39. BD ( 2) C 7- C 12 120. RY ( 4) C 8 0.62 2.12 0.032 39. BD ( 2) C 7- C 12 151. RY ( 5) C 11 1.79 1.38 0.044 40. BD ( 1) C 8- C 9 56. BD*( 1) N 2- C 7 3.14 1.06 0.052 40. BD ( 1) C 8- C 9 60. BD*( 1) C 7- C 8 1.98 1.14 0.042 40. BD ( 1) C 8- C 9 65. BD*( 1) C 8- H 17 1.23 1.06 0.032 40. BD ( 1) C 8- C 9 66. BD*( 1) C 9- C 10 2.22 1.16 0.045 40. BD ( 1) C 8- C 9 67. BD*( 1) C 9- H 16 1.09 1.06 0.030 40. BD ( 1) C 8- C 9 70. BD*( 1) C 10-Br 15 4.11 0.69 0.047 40. BD ( 1) C 8- C 9 107. RY ( 1) C 7 1.04 1.75 0.038 40. BD ( 1) C 8- C 9 108. RY ( 2) C 7 0.89 1.93 0.037 40. BD ( 1) C 8- C 9 137. RY ( 1) C 10 0.98 1.39 0.033 40. BD ( 1) C 8- C 9 138. RY ( 2) C 10 0.97 1.73 0.037 40. BD ( 1) C 8- C 9 182. RY ( 1) H 17 0.50 1.23 0.022 41. BD ( 2) C 8- C 9 62. BD*( 2) C 7- C 12 21.91 0.28 0.070 41. BD ( 2) C 8- C 9 69. BD*( 2) C 10- C 11 17.44 0.27 0.062 41. BD ( 2) C 8- C 9 111. RY ( 5) C 7 0.99 1.44 0.034 41. BD ( 2) C 8- C 9 139. RY ( 3) C 10 0.74 1.33 0.028 41. BD ( 2) C 8- C 9 140. RY ( 4) C 10 0.51 2.19 0.030 42. BD ( 1) C 8- H 17 56. BD*( 1) N 2- C 7 0.74 0.96 0.024 42. BD ( 1) C 8- H 17 61. BD*( 1) C 7- C 12 3.24 1.04 0.052 42. BD ( 1) C 8- H 17 63. BD*( 1) C 8- C 9 0.61 1.08 0.023 42. BD ( 1) C 8- H 17 66. BD*( 1) C 9- C 10 3.41 1.07 0.054 42. BD ( 1) C 8- H 17 108. RY ( 2) C 7 0.98 1.83 0.038 42. BD ( 1) C 8- H 17 127. RY ( 1) C 9 0.92 1.70 0.035 43. BD ( 1) C 9- C 10 63. BD*( 1) C 8- C 9 1.73 1.20 0.041 43. BD ( 1) C 9- C 10 65. BD*( 1) C 8- H 17 1.59 1.08 0.037 43. BD ( 1) C 9- C 10 67. BD*( 1) C 9- H 16 1.50 1.08 0.036 43. BD ( 1) C 9- C 10 68. BD*( 1) C 10- C 11 2.48 1.19 0.048 43. BD ( 1) C 9- C 10 72. BD*( 1) C 11- H 14 1.85 1.08 0.040 43. BD ( 1) C 9- C 10 117. RY ( 1) C 8 1.20 1.89 0.043 43. BD ( 1) C 9- C 10 118. RY ( 2) C 8 0.66 1.50 0.028 43. BD ( 1) C 9- C 10 147. RY ( 1) C 11 1.04 1.82 0.039 44. BD ( 1) C 9- H 16 60. BD*( 1) C 7- C 8 3.45 1.04 0.053 44. BD ( 1) C 9- H 16 63. BD*( 1) C 8- C 9 0.64 1.08 0.024 44. BD ( 1) C 9- H 16 66. BD*( 1) C 9- C 10 0.55 1.07 0.022 44. BD ( 1) C 9- H 16 68. BD*( 1) C 10- C 11 3.20 1.07 0.052 44. BD ( 1) C 9- H 16 70. BD*( 1) C 10-Br 15 0.52 0.59 0.016 44. BD ( 1) C 9- H 16 117. RY ( 1) C 8 0.90 1.77 0.035 44. BD ( 1) C 9- H 16 138. RY ( 2) C 10 1.23 1.63 0.040 45. BD ( 1) C 10- C 11 66. BD*( 1) C 9- C 10 2.48 1.19 0.048 45. BD ( 1) C 10- C 11 67. BD*( 1) C 9- H 16 1.85 1.08 0.040 45. BD ( 1) C 10- C 11 71. BD*( 1) C 11- C 12 1.73 1.20 0.041 45. BD ( 1) C 10- C 11 72. BD*( 1) C 11- H 14 1.50 1.08 0.036 45. BD ( 1) C 10- C 11 73. BD*( 1) C 12- H 13 1.59 1.08 0.037 45. BD ( 1) C 10- C 11 127. RY ( 1) C 9 1.04 1.82 0.039 45. BD ( 1) C 10- C 11 157. RY ( 1) C 12 1.20 1.89 0.043 45. BD ( 1) C 10- C 11 158. RY ( 2) C 12 0.66 1.50 0.028 46. BD ( 2) C 10- C 11 62. BD*( 2) C 7- C 12 16.46 0.29 0.061 46. BD ( 2) C 10- C 11 64. BD*( 2) C 8- C 9 22.75 0.29 0.073 46. BD ( 2) C 10- C 11 129. RY ( 3) C 9 1.30 1.86 0.044 46. BD ( 2) C 10- C 11 159. RY ( 3) C 12 1.03 0.94 0.028 46. BD ( 2) C 10- C 11 160. RY ( 4) C 12 0.56 2.18 0.031 46. BD ( 2) C 10- C 11 169. RY ( 1)Br 15 1.59 0.81 0.032 47. BD ( 1) C 10-Br 15 63. BD*( 1) C 8- C 9 2.54 1.13 0.048 47. BD ( 1) C 10-Br 15 71. BD*( 1) C 11- C 12 2.54 1.13 0.048 47. BD ( 1) C 10-Br 15 127. RY ( 1) C 9 1.24 1.74 0.042 47. BD ( 1) C 10-Br 15 147. RY ( 1) C 11 1.24 1.74 0.042 48. BD ( 1) C 11- C 12 56. BD*( 1) N 2- C 7 3.14 1.06 0.052 48. BD ( 1) C 11- C 12 61. BD*( 1) C 7- C 12 1.98 1.14 0.042 48. BD ( 1) C 11- C 12 68. BD*( 1) C 10- C 11 2.22 1.16 0.045 48. BD ( 1) C 11- C 12 70. BD*( 1) C 10-Br 15 4.11 0.69 0.047 48. BD ( 1) C 11- C 12 72. BD*( 1) C 11- H 14 1.09 1.06 0.030 48. BD ( 1) C 11- C 12 73. BD*( 1) C 12- H 13 1.23 1.06 0.032 48. BD ( 1) C 11- C 12 107. RY ( 1) C 7 1.04 1.75 0.038 48. BD ( 1) C 11- C 12 108. RY ( 2) C 7 0.89 1.93 0.037 48. BD ( 1) C 11- C 12 137. RY ( 1) C 10 0.98 1.39 0.033 48. BD ( 1) C 11- C 12 138. RY ( 2) C 10 0.97 1.73 0.037 48. BD ( 1) C 11- C 12 167. RY ( 1) H 13 0.50 1.23 0.022 49. BD ( 1) C 11- H 14 61. BD*( 1) C 7- C 12 3.45 1.04 0.053 49. BD ( 1) C 11- H 14 66. BD*( 1) C 9- C 10 3.20 1.07 0.052 49. BD ( 1) C 11- H 14 68. BD*( 1) C 10- C 11 0.55 1.07 0.022 49. BD ( 1) C 11- H 14 70. BD*( 1) C 10-Br 15 0.52 0.59 0.016 49. BD ( 1) C 11- H 14 71. BD*( 1) C 11- C 12 0.64 1.08 0.024 49. BD ( 1) C 11- H 14 138. RY ( 2) C 10 1.23 1.63 0.040 49. BD ( 1) C 11- H 14 157. RY ( 1) C 12 0.90 1.77 0.035 50. BD ( 1) C 12- H 13 56. BD*( 1) N 2- C 7 0.74 0.96 0.024 50. BD ( 1) C 12- H 13 60. BD*( 1) C 7- C 8 3.24 1.04 0.052 50. BD ( 1) C 12- H 13 68. BD*( 1) C 10- C 11 3.41 1.07 0.054 50. BD ( 1) C 12- H 13 71. BD*( 1) C 11- C 12 0.61 1.08 0.023 50. BD ( 1) C 12- H 13 108. RY ( 2) C 7 0.98 1.83 0.038 50. BD ( 1) C 12- H 13 147. RY ( 1) C 11 0.92 1.70 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H10NBr) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.22279 2. CR ( 1) N 2 2.00000 -14.35770 3. CR ( 1) C 3 1.99999 -10.22279 4. CR ( 1) C 7 2.00000 -10.23126 5. CR ( 1) C 8 2.00000 -10.18766 6. CR ( 1) C 9 2.00000 -10.19405 7. CR ( 1) C 10 2.00000 -10.22698 8. CR ( 1) C 11 2.00000 -10.19405 9. CR ( 1) C 12 2.00000 -10.18766 10. CR ( 1)Br 15 2.00000 -475.07441 11. CR ( 2)Br 15 2.00000 -50.86452 12. CR ( 3)Br 15 1.99993 -27.35840 13. CR ( 4)Br 15 2.00000 -22.40419 14. CR ( 5)Br 15 2.00000 -40.48298 15. CR ( 6)Br 15 2.00000 -22.41547 16. CR ( 7)Br 15 1.99996 -40.48769 17. CR ( 8)Br 15 2.00000 -22.40412 18. CR ( 9)Br 15 1.99999 -40.48292 19. CR (10)Br 15 2.00000 -2.63611 20. CR (11)Br 15 2.00000 -2.62595 21. CR (12)Br 15 1.99999 -2.63607 22. CR (13)Br 15 1.99999 -2.63631 23. CR (14)Br 15 1.99999 -2.62936 24. LP ( 1) N 2 1.74122 -0.23697 62(v),53(v),59(v),52(v) 57(v),109(v),75(v),95(v) 25. LP ( 1)Br 15 1.99514 -0.66619 138(v),66(v),68(v) 26. LP ( 2)Br 15 1.97670 -0.27149 66(v),68(v),137(v) 27. LP ( 3)Br 15 1.94849 -0.27012 69(v),139(v) 28. BD ( 1) C 1- N 2 1.98825 -0.63971 61(v),107(v),56(g),94(v) 57(v) 29. BD ( 1) C 1- H 18 1.99038 -0.48924 55(v),84(v) 30. BD ( 1) C 1- H 19 1.99314 -0.48745 84(v),55(v) 31. BD ( 1) C 1- H 20 1.99050 -0.49494 56(v) 32. BD ( 1) N 2- C 3 1.98825 -0.63971 60(v),107(v),56(g),74(v) 52(v) 33. BD ( 1) N 2- C 7 1.98521 -0.68614 60(g),61(g),63(v),71(v) 74(v),94(v),54(v),58(v) 51(g),55(g) 34. BD ( 1) C 3- H 4 1.99038 -0.48924 51(v),84(v) 35. BD ( 1) C 3- H 5 1.99050 -0.49494 56(v) 36. BD ( 1) C 3- H 6 1.99314 -0.48745 84(v),51(v) 37. BD ( 1) C 7- C 8 1.97497 -0.58236 55(v),61(g),73(v),63(g) 67(v),128(v),65(g),85(v) 56(g),127(v),157(v) 38. BD ( 1) C 7- C 12 1.97497 -0.58236 51(v),60(g),65(v),71(g) 72(v),148(v),73(g),85(v) 56(g),147(v),117(v) 39. BD ( 2) C 7- C 12 1.62508 -0.24096 69(v),64(v),151(v),84(v) 119(v),120(v) 40. BD ( 1) C 8- C 9 1.97070 -0.58119 70(v),56(v),66(g),60(g) 65(g),67(g),107(v),137(v) 138(v),108(v),182(v) 41. BD ( 2) C 8- C 9 1.71739 -0.24456 62(v),69(v),111(v),139(v) 140(v) 42. BD ( 1) C 8- H 17 1.97938 -0.48407 66(v),61(v),108(v),127(v) 56(v),63(g) 43. BD ( 1) C 9- C 10 1.98199 -0.60256 68(g),72(v),63(g),65(v) 67(g),117(v),147(v),118(v) 44. BD ( 1) C 9- H 16 1.98064 -0.48249 60(v),68(v),138(v),117(v) 63(g),66(g),70(v) 45. BD ( 1) C 10- C 11 1.98199 -0.60256 66(g),67(v),71(g),73(v) 72(g),157(v),127(v),158(v) 46. BD ( 2) C 10- C 11 1.69501 -0.25305 64(v),62(v),169(v),129(v) 159(v),160(v) 47. BD ( 1) C 10-Br 15 1.98670 -0.53197 63(v),71(v),127(v),147(v) 48. BD ( 1) C 11- C 12 1.97070 -0.58119 70(v),56(v),68(g),61(g) 73(g),72(g),107(v),137(v) 138(v),108(v),167(v) 49. BD ( 1) C 11- H 14 1.98064 -0.48249 61(v),66(v),138(v),157(v) 71(g),68(g),70(v) 50. BD ( 1) C 12- H 13 1.97938 -0.48407 68(v),60(v),108(v),147(v) 56(v),71(g) ------ non-Lewis ---------------------------------- 51. BD*( 1) C 1- N 2 0.01308 0.35729 52. BD*( 1) C 1- H 18 0.01540 0.43727 53. BD*( 1) C 1- H 19 0.02378 0.42935 54. BD*( 1) C 1- H 20 0.00516 0.44519 55. BD*( 1) N 2- C 3 0.01308 0.35729 56. BD*( 1) N 2- C 7 0.02890 0.47760 57. BD*( 1) C 3- H 4 0.01540 0.43727 58. BD*( 1) C 3- H 5 0.00516 0.44519 59. BD*( 1) C 3- H 6 0.02378 0.42935 60. BD*( 1) C 7- C 8 0.02062 0.55766 61. BD*( 1) C 7- C 12 0.02063 0.55766 62. BD*( 2) C 7- C 12 0.42786 0.03298 63. BD*( 1) C 8- C 9 0.01362 0.59627 64. BD*( 2) C 8- C 9 0.34321 0.03885 65. BD*( 1) C 8- H 17 0.01172 0.47942 66. BD*( 1) C 9- C 10 0.02386 0.58285 67. BD*( 1) C 9- H 16 0.01229 0.48114 68. BD*( 1) C 10- C 11 0.02386 0.58285 69. BD*( 2) C 10- C 11 0.41503 0.02882 70. BD*( 1) C 10-Br 15 0.03156 0.10689 71. BD*( 1) C 11- C 12 0.01362 0.59627 72. BD*( 1) C 11- H 14 0.01229 0.48114 73. BD*( 1) C 12- H 13 0.01172 0.47942 74. RY ( 1) C 1 0.00264 0.90715 75. RY ( 2) C 1 0.00162 1.55225 76. RY ( 3) C 1 0.00072 0.87100 77. RY ( 4) C 1 0.00037 1.16977 78. RY ( 5) C 1 0.00008 1.64857 79. RY ( 6) C 1 0.00002 2.10037 80. RY ( 7) C 1 0.00001 2.00496 81. RY ( 8) C 1 0.00000 2.82298 82. RY ( 9) C 1 0.00000 2.76594 83. RY (10) C 1 0.00000 1.78111 84. RY ( 1) N 2 0.00504 0.90151 85. RY ( 2) N 2 0.00159 1.68464 86. RY ( 3) N 2 0.00078 1.85872 87. RY ( 4) N 2 0.00054 1.81254 88. RY ( 5) N 2 0.00034 1.93379 89. RY ( 6) N 2 0.00028 1.93783 90. RY ( 7) N 2 0.00011 2.02640 91. RY ( 8) N 2 0.00008 2.10029 92. RY ( 9) N 2 0.00001 3.15656 93. RY (10) N 2 0.00000 2.55719 94. RY ( 1) C 3 0.00264 0.90715 95. RY ( 2) C 3 0.00162 1.55225 96. RY ( 3) C 3 0.00072 0.87100 97. RY ( 4) C 3 0.00037 1.16977 98. RY ( 5) C 3 0.00008 1.64857 99. RY ( 6) C 3 0.00002 2.10037 100. RY ( 7) C 3 0.00001 2.00496 101. RY ( 8) C 3 0.00000 2.82298 102. RY ( 9) C 3 0.00000 2.76594 103. RY (10) C 3 0.00000 1.78111 104. RY ( 1) H 4 0.00151 0.67614 105. RY ( 1) H 5 0.00059 0.64848 106. RY ( 1) H 6 0.00259 0.65132 107. RY ( 1) C 7 0.00642 1.17196 108. RY ( 2) C 7 0.00362 1.34783 109. RY ( 3) C 7 0.00245 1.52538 110. RY ( 4) C 7 0.00070 1.88214 111. RY ( 5) C 7 0.00048 1.19698 112. RY ( 6) C 7 0.00042 1.02334 113. RY ( 7) C 7 0.00012 2.42113 114. RY ( 8) C 7 0.00009 3.15403 115. RY ( 9) C 7 0.00004 3.19105 116. RY (10) C 7 0.00000 2.33369 117. RY ( 1) C 8 0.00394 1.28283 118. RY ( 2) C 8 0.00216 0.89278 119. RY ( 3) C 8 0.00086 0.73143 120. RY ( 4) C 8 0.00057 1.88066 121. RY ( 5) C 8 0.00020 1.05811 122. RY ( 6) C 8 0.00008 2.53564 123. RY ( 7) C 8 0.00003 3.89493 124. RY ( 8) C 8 0.00002 1.79927 125. RY ( 9) C 8 0.00001 2.38870 126. RY (10) C 8 0.00000 2.33076 127. RY ( 1) C 9 0.00506 1.21248 128. RY ( 2) C 9 0.00285 0.73349 129. RY ( 3) C 9 0.00090 1.60260 130. RY ( 4) C 9 0.00043 1.07210 131. RY ( 5) C 9 0.00041 1.21177 132. RY ( 6) C 9 0.00010 2.13257 133. RY ( 7) C 9 0.00005 4.21927 134. RY ( 8) C 9 0.00003 1.77564 135. RY ( 9) C 9 0.00002 2.16251 136. RY (10) C 9 0.00000 2.31174 137. RY ( 1) C 10 0.00647 0.81052 138. RY ( 2) C 10 0.00596 1.15238 139. RY ( 3) C 10 0.00195 1.08962 140. RY ( 4) C 10 0.00071 1.94513 141. RY ( 5) C 10 0.00040 2.40896 142. RY ( 6) C 10 0.00030 1.24920 143. RY ( 7) C 10 0.00008 2.07514 144. RY ( 8) C 10 0.00006 1.38787 145. RY ( 9) C 10 0.00004 3.86625 146. RY (10) C 10 0.00000 2.44746 147. RY ( 1) C 11 0.00506 1.21248 148. RY ( 2) C 11 0.00285 0.73349 149. RY ( 3) C 11 0.00103 1.47333 150. RY ( 4) C 11 0.00042 1.27638 151. RY ( 5) C 11 0.00039 1.13507 152. RY ( 6) C 11 0.00010 2.13258 153. RY ( 7) C 11 0.00005 4.21924 154. RY ( 8) C 11 0.00003 1.77603 155. RY ( 9) C 11 0.00002 2.16273 156. RY (10) C 11 0.00000 2.31174 157. RY ( 1) C 12 0.00394 1.28286 158. RY ( 2) C 12 0.00216 0.89280 159. RY ( 3) C 12 0.00085 0.68216 160. RY ( 4) C 12 0.00060 1.93005 161. RY ( 5) C 12 0.00020 1.05821 162. RY ( 6) C 12 0.00008 2.53564 163. RY ( 7) C 12 0.00003 3.89486 164. RY ( 8) C 12 0.00002 1.79917 165. RY ( 9) C 12 0.00001 2.38870 166. RY (10) C 12 0.00000 2.33075 167. RY ( 1) H 13 0.00086 0.64933 168. RY ( 1) H 14 0.00109 0.58273 169. RY ( 1)Br 15 0.00305 0.55734 170. RY ( 2)Br 15 0.00113 0.67840 171. RY ( 3)Br 15 0.00045 0.52925 172. RY ( 4)Br 15 0.00008 0.49288 173. RY ( 5)Br 15 0.00005 0.72941 174. RY ( 6)Br 15 0.00002 0.74973 175. RY ( 7)Br 15 0.00002 0.98637 176. RY ( 8)Br 15 0.00002 4.11626 177. RY ( 9)Br 15 0.00001 0.63036 178. RY (10)Br 15 0.00000 1.81320 179. RY (11)Br 15 0.00000 40.03579 180. RY (12)Br 15 0.00000 37.19341 181. RY ( 1) H 16 0.00109 0.58273 182. RY ( 1) H 17 0.00086 0.64933 183. RY ( 1) H 18 0.00151 0.67614 184. RY ( 1) H 19 0.00259 0.65132 185. RY ( 1) H 20 0.00059 0.64848 ------------------------------- Total Lewis 98.37067 ( 98.3707%) Valence non-Lewis 1.52562 ( 1.5256%) Rydberg non-Lewis 0.10371 ( 0.1037%) ------------------------------- Total unit 1 100.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 D 7 12 D 8 9 S 8 17 S 9 10 S 9 16 D 10 11 S 10 15 S 11 12 S 11 14 S 12 13 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.06913989 2 2 0 124 0 1.500 1.173 2 44/108 0.06720425 51 166 0 0 0 0.150 0.061 QPNRT(44/108): D(0)=0.09387544; D(w)=0.06720425; dbmax=0.150; dbrms=0.061 Timing(sec): search=4.32; Gram matrix=0.51; minimize=0.03; other=0.23 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. N 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 1 0 0 0 0 0 1 0 0 0 2 0 0 0 0 0 8. C 0 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 1 9. C 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 1 0 10. C 0 0 0 0 0 0 0 0 1 0 2 0 0 0 1 0 0 11. C 0 0 0 0 0 0 0 0 0 2 0 1 0 1 0 0 0 12. C 0 0 0 0 0 0 2 0 0 0 1 0 1 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 15. Br 0 0 0 0 0 0 0 0 0 1 0 0 0 0 3 0 0 16. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 1 1 1 2. N 0 0 0 3. C 0 0 0 4. H 0 0 0 5. H 0 0 0 6. H 0 0 0 7. C 0 0 0 8. C 0 0 0 9. C 0 0 0 10. C 0 0 0 11. C 0 0 0 12. C 0 0 0 13. H 0 0 0 14. H 0 0 0 15. Br 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 18.52 2 18.52 C 7- C 8, ( C 7- C 12), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12 3 8.38 N 2- C 7, ( C 7- C 12), ( N 2), C 12 4 8.38 N 2- C 7, ( C 7- C 12), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( N 2), C 8 5 2.54 C 10- C 11, ( C 10-Br 15), ( C 11- C 12), Br 15 6 2.54 C 7- C 8, ( C 7- C 12), ( C 8- C 9), ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 10- C 11), ( C 10-Br 15), C 11- C 12, Br 15 7 2.10 N 2- C 3, ( C 3- H 6), C 7- C 8, ( C 7- C 12), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( N 2), H 6 8 2.10 C 1- N 2, ( C 1- H 19), ( N 2), H 19 9 2.10 C 1- N 2, ( C 1- H 19), C 7- C 8, ( C 7- C 12), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( N 2), H 19 10 2.10 N 2- C 3, ( C 3- H 6), ( N 2), H 6 11 1.58 C 8- C 9, ( C 8- H 17), ( C 9- C 10), C 10 12 1.58 C 7- C 8, ( C 7- C 12), ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 12- H 13), C 10 13 1.52 ( N 2- C 3), N 2- C 7, ( C 7- C 8), C 8 14 1.52 ( C 1- N 2), N 2- C 7, C 7- C 8, ( C 7- C 12), ( C 7- C 12), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, C 12 15 1.52 C 1- N 2, ( C 1- H 18), ( N 2), H 18 16 1.52 N 2- C 3, ( C 3- H 4), C 7- C 8, ( C 7- C 12), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( N 2), H 4 17 1.52 N 2- C 3, ( C 3- H 4), ( N 2), H 4 18 1.52 C 1- N 2, ( C 1- H 18), C 7- C 8, ( C 7- C 12), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( N 2), H 18 19 1.33 C 7- C 8, C 7- C 8, ( C 7- C 12), ( C 7- C 12), ( C 8- C 9), ( C 8- H 17), C 9- C 10, ( C 10- C 11), C 11- C 12, H 17 20 1.33 ( C 7- C 8), C 7- C 12, ( C 12- H 13), H 13 21 1.30 C 10- C 11, ( C 10-Br 15), ( C 11- C 12), C 12 22 1.30 C 7- C 8, ( C 7- C 12), ( C 8- C 9), ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 10- C 11), ( C 10-Br 15), C 11- C 12, C 8 23 1.20 ( C 9- C 10), C 10- C 11, ( C 11- H 14), C 9 24 1.20 C 7- C 8, ( C 7- C 12), ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 9- H 16), ( C 10- C 11), ( C 10- C 11), C 11- C 12, C 11 25 0.94 C 7- C 8, ( C 7- C 12), ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 9- H 16), ( C 10- C 11), ( C 10- C 11), C 11- C 12, H 16 26 0.94 ( C 9- C 10), C 10- C 11, ( C 11- H 14), H 14 27 0.90 N 2- C 3, ( N 2- C 7), ( C 3- H 5), C 7- C 8, ( C 7- C 12), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, C 7 28 0.90 C 1- N 2, ( C 1- H 20), ( N 2- C 7), C 7 29 0.90 C 1- N 2, ( C 1- H 20), ( N 2- C 7), C 7- C 8, ( C 7- C 12), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, C 7 30 0.90 N 2- C 3, ( N 2- C 7), ( C 3- H 5), C 7 31 0.85 ( C 1- N 2), N 2- C 3, ( C 3- H 4), C 1 32 0.85 C 1- N 2, ( C 1- H 18), ( N 2- C 3), C 7- C 8, ( C 7- C 12), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, C 3 33 0.85 C 1- N 2, ( C 1- H 18), ( N 2- C 3), C 3 34 0.85 ( C 1- N 2), N 2- C 3, ( C 3- H 4), C 7- C 8, ( C 7- C 12), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, C 1 35 0.80 ( C 7- C 8), C 8- C 9, ( C 9- H 16), C 7 36 0.80 C 7- C 8, ( C 7- C 12), ( C 7- C 12), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 11- H 14), C 7 37 0.70 ( N 2- C 7), C 7- C 12, ( C 11- C 12), N 2 38 0.70 ( N 2- C 7), C 7- C 8, C 7- C 8, ( C 7- C 12), ( C 8- C 9), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, N 2 39 0.27 C 7- C 8, ( C 7- C 12), ( C 7- C 12), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 11- H 14), H 14 40 0.27 ( C 7- C 8), C 8- C 9, ( C 9- H 16), H 16 41 0.12 C 7- C 8, ( C 7- C 12), ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 12- H 13), H 13 42 0.12 C 8- C 9, ( C 8- H 17), ( C 9- C 10), H 17 others 0.18 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0178 1.0742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. N t 1.0742 0.7016 1.0742 0.0000 0.0000 0.0000 1.1500 0.0000 0.0000 c 0.7811 --- 0.7811 0.0000 0.0000 0.0000 0.8035 0.0000 0.0000 i 0.2931 --- 0.2931 0.0000 0.0000 0.0000 0.3465 0.0000 0.0000 3. C t 0.0000 1.0742 0.0178 0.9528 0.9820 0.9580 0.0000 0.0000 0.0000 c 0.0000 0.7811 --- 0.7278 0.7516 0.7366 0.0000 0.0000 0.0000 i 0.0000 0.2931 --- 0.2250 0.2304 0.2213 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9528 0.0303 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7278 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2250 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7516 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2304 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9580 0.0000 0.0000 0.0420 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7366 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2213 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. C t 0.0000 1.1500 0.0000 0.0000 0.0000 0.0000 0.0520 1.3963 0.0000 c 0.0000 0.8035 0.0000 0.0000 0.0000 0.0000 --- 1.3277 0.0000 i 0.0000 0.3465 0.0000 0.0000 0.0000 0.0000 --- 0.0686 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3963 0.1120 1.4823 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3277 --- 1.4272 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0686 --- 0.0551 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4823 0.0120 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4272 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0551 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5214 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4410 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0804 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3963 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3277 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0686 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. Br t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9679 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7218 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2461 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9697 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7366 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2331 0.0000 18. H t 0.9528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9528 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7278 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2250 2. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 1.3963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9697 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7366 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2331 0.0000 9. C t 1.5214 0.0000 0.0000 0.0000 0.0000 0.0000 0.9679 0.0000 0.0000 c 1.4410 0.0000 0.0000 0.0000 0.0000 0.0000 0.7218 0.0000 0.0000 i 0.0804 0.0000 0.0000 0.0000 0.0000 0.0000 0.2461 0.0000 0.0000 10. C t 0.0315 1.5214 0.0000 0.0000 0.0000 0.9233 0.0000 0.0000 0.0000 c --- 1.4410 0.0000 0.0000 0.0000 0.8928 0.0000 0.0000 0.0000 i --- 0.0804 0.0000 0.0000 0.0000 0.0306 0.0000 0.0000 0.0000 11. C t 1.5214 0.0120 1.4823 0.0000 0.9679 0.0000 0.0000 0.0000 0.0000 c 1.4410 --- 1.4272 0.0000 0.7218 0.0000 0.0000 0.0000 0.0000 i 0.0804 --- 0.0551 0.0000 0.2461 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 1.4823 0.1120 0.9697 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4272 --- 0.7366 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0551 --- 0.2331 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9697 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7366 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2331 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9679 0.0000 0.0000 0.0121 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7218 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2461 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. Br t 0.9233 0.0000 0.0000 0.0000 0.0000 3.0508 0.0000 0.0000 0.0000 c 0.8928 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0306 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0121 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0145 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0303 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.9580 0.9820 c 0.7366 0.7516 i 0.2213 0.2304 2. N t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. Br t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0420 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0000 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9670 2.9971 0.9699 7.9696 2. N 3.2984 2.3657 0.9327 8.0000 3. C 3.9670 2.9971 0.9699 7.9696 4. H 0.9528 0.7278 0.2250 1.9662 5. H 0.9820 0.7516 0.2304 1.9641 6. H 0.9580 0.7366 0.2213 2.0000 7. C 3.9427 3.4589 0.4837 7.9893 8. C 3.8484 3.4915 0.3569 7.9208 9. C 3.9717 3.5900 0.3816 7.9673 10. C 3.9661 3.7747 0.1914 7.9954 11. C 3.9717 3.5900 0.3816 7.9673 12. C 3.8484 3.4915 0.3569 7.9208 13. H 0.9697 0.7366 0.2331 1.9685 14. H 0.9679 0.7218 0.2461 1.9600 15. Br 0.9233 0.8928 0.0306 7.9482 16. H 0.9679 0.7218 0.2461 1.9600 17. H 0.9697 0.7366 0.2331 1.9685 18. H 0.9528 0.7278 0.2250 1.9662 19. H 0.9580 0.7366 0.2213 2.0000 20. H 0.9820 0.7516 0.2304 1.9641 $NRTSTR STR ! Wgt=18.52%; rhoNL=1.62933; D(0)=0.09388 LONE 2 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 D 7 12 D 8 9 S 8 17 S 9 10 S 9 16 D 10 11 S 10 15 S 11 12 S 11 14 S 12 13 END END STR ! Wgt=18.52%; rhoNL=1.62933; D(0)=0.09388 LONE 2 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 7 12 S 8 9 S 8 17 D 9 10 S 9 16 S 10 11 S 10 15 D 11 12 S 11 14 S 12 13 END END STR ! Wgt=8.38%; rhoNL=1.98821; D(0)=0.10369 LONE 12 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 12 D 8 9 S 8 17 S 9 10 S 9 16 D 10 11 S 10 15 S 11 12 S 11 14 S 12 13 END END STR ! Wgt=8.38%; rhoNL=1.98821; D(0)=0.10369 LONE 8 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 12 S 8 9 S 8 17 D 9 10 S 9 16 S 10 11 S 10 15 D 11 12 S 11 14 S 12 13 END END STR ! Wgt=2.54%; rhoNL=3.44419; D(0)=0.13646 LONE 2 1 15 4 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 D 7 12 D 8 9 S 8 17 S 9 10 S 9 16 T 10 11 S 11 14 S 12 13 END END STR ! Wgt=2.54%; rhoNL=3.44419; D(0)=0.13646 LONE 2 1 15 4 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 7 12 S 8 17 T 9 10 S 9 16 S 10 11 D 11 12 S 11 14 S 12 13 END END STR ! Wgt=2.10%; rhoNL=2.83877; D(0)=0.12390 LONE 6 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 7 S 3 4 S 3 5 D 7 8 S 7 12 S 8 9 S 8 17 D 9 10 S 9 16 S 10 11 S 10 15 D 11 12 S 11 14 S 12 13 END END STR ! Wgt=2.10%; rhoNL=2.83877; D(0)=0.12390 LONE 15 3 19 1 END BOND D 1 2 S 1 18 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 D 7 12 D 8 9 S 8 17 S 9 10 S 9 16 D 10 11 S 10 15 S 11 12 S 11 14 S 12 13 END END STR ! Wgt=2.10%; rhoNL=2.83877; D(0)=0.12390 LONE 15 3 19 1 END BOND D 1 2 S 1 18 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 7 12 S 8 9 S 8 17 D 9 10 S 9 16 S 10 11 S 10 15 D 11 12 S 11 14 S 12 13 END END STR ! Wgt=2.10%; rhoNL=2.83877; D(0)=0.12390 LONE 6 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 7 S 3 4 S 3 5 S 7 8 D 7 12 D 8 9 S 8 17 S 9 10 S 9 16 D 10 11 S 10 15 S 11 12 S 11 14 S 12 13 END END STR ! Wgt=1.58%; rhoNL=3.33265; D(0)=0.13424 LONE 2 1 10 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 D 7 12 T 8 9 S 9 16 D 10 11 S 10 15 S 11 12 S 11 14 S 12 13 END END STR ! Wgt=1.58%; rhoNL=3.33265; D(0)=0.13424 LONE 2 1 10 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 7 12 S 8 9 S 8 17 D 9 10 S 9 16 S 10 15 T 11 12 S 11 14 END END STR ! Wgt=1.52%; rhoNL=3.35955; D(0)=0.13478 LONE 2 1 8 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 7 S 3 4 S 3 5 S 3 6 D 7 12 D 8 9 S 8 17 S 9 10 S 9 16 D 10 11 S 10 15 S 11 12 S 11 14 S 12 13 END END STR ! Wgt=1.52%; rhoNL=3.35955; D(0)=0.13478 LONE 2 1 12 1 15 3 END BOND S 1 18 S 1 19 S 1 20 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 8 9 S 8 17 D 9 10 S 9 16 S 10 11 S 10 15 D 11 12 S 11 14 S 12 13 END END STR ! Wgt=1.52%; rhoNL=2.90556; D(0)=0.12534 LONE 15 3 18 1 END BOND D 1 2 S 1 19 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 D 7 12 D 8 9 S 8 17 S 9 10 S 9 16 D 10 11 S 10 15 S 11 12 S 11 14 S 12 13 END END STR ! Wgt=1.52%; rhoNL=2.90556; D(0)=0.12534 LONE 4 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 7 S 3 5 S 3 6 D 7 8 S 7 12 S 8 9 S 8 17 D 9 10 S 9 16 S 10 11 S 10 15 D 11 12 S 11 14 S 12 13 END END STR ! Wgt=1.52%; rhoNL=2.90556; D(0)=0.12534 LONE 4 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 7 S 3 5 S 3 6 S 7 8 D 7 12 D 8 9 S 8 17 S 9 10 S 9 16 D 10 11 S 10 15 S 11 12 S 11 14 S 12 13 END END STR ! Wgt=1.52%; rhoNL=2.90556; D(0)=0.12534 LONE 15 3 18 1 END BOND D 1 2 S 1 19 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 7 12 S 8 9 S 8 17 D 9 10 S 9 16 S 10 11 S 10 15 D 11 12 S 11 14 S 12 13 END END STR ! Wgt=1.33%; rhoNL=3.56602; D(0)=0.13886 LONE 2 1 15 3 17 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 T 7 8 S 8 9 D 9 10 S 9 16 S 10 11 S 10 15 D 11 12 S 11 14 S 12 13 END END STR ! Wgt=1.33%; rhoNL=3.56602; D(0)=0.13886 LONE 2 1 13 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 T 7 12 D 8 9 S 8 17 S 9 10 S 9 16 D 10 11 S 10 15 S 11 12 S 11 14 END END STR ! Wgt=1.30%; rhoNL=3.50718; D(0)=0.13771 LONE 2 1 12 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 D 7 12 D 8 9 S 8 17 S 9 10 S 9 16 T 10 11 S 11 14 S 12 13 END END STR ! Wgt=1.30%; rhoNL=3.50718; D(0)=0.13771 LONE 2 1 8 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 7 12 S 8 17 T 9 10 S 9 16 S 10 11 D 11 12 S 11 14 S 12 13 END END STR ! Wgt=1.20%; rhoNL=3.34085; D(0)=0.13440 LONE 2 1 9 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 D 7 12 D 8 9 S 8 17 S 9 16 T 10 11 S 10 15 S 11 12 S 12 13 END END STR ! Wgt=1.20%; rhoNL=3.34085; D(0)=0.13440 LONE 2 1 11 1 15 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 7 12 S 8 9 S 8 17 T 9 10 S 10 15 D 11 12 S 11 14 S 12 13 END END $END NBO analysis completed in 6.25 CPU seconds (7 wall seconds) Maximum scratch memory used by NBO was 54383194 words (414.91 MB) Maximum scratch memory used by G16NBO was 61101 words (0.47 MB) Opening RunExU unformatted file "/scratch/webmo-13362/475108/Gau-5774.EUF" Read unf file /scratch/webmo-13362/475108/Gau-5774.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C8H10NBr 4'-bromo-N,N-dimethylaniline NAtoms= 20 NBasis= 185 NBsUse= 185 ICharg= 0 Multip= 1 NE= 100 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 NRI=1 N= 20 Recovered energy= -2937.32086458 dipole= -0.111761584373 -1.603311248836 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C8H10Br1N1\BESSELMAN\12-Apr-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C8H10NBr 4'-bromo-N,N-dimethylaniline\\0,1\C\N,1,1.452752866\C,2,1 .452752866,1,118.3241811\H,3,1.096715453,2,111.0139306,1,-138.9688115, 0\H,3,1.091713446,2,109.0787991,1,-20.76449614,0\H,3,1.102107191,2,112 .9148665,1,99.60799373,0\C,2,1.389462032,1,119.287202,3,159.9629689,0\ C,7,1.413947446,2,121.385654,1,10.34153705,0\C,8,1.391964011,7,121.312 9787,2,178.5093981,0\C,9,1.391765185,8,120.0631945,7,0.43704107,0\C,10 ,1.391765185,9,120.0113623,8,0.22664707,0\C,7,1.413947446,8,117.227231 4,9,-1.05675916,0\H,12,1.083197159,7,120.5328079,8,-178.952777,0\H,11, 1.084987451,10,120.1578493,9,179.4821628,0\Br,10,1.915493267,11,119.99 37272,12,-179.8309268,0\H,9,1.084987451,10,120.1578493,11,-179.4821628 ,0\H,8,1.083197159,9,118.1542128,10,-179.5722751,0\H,1,1.096715453,2,1 11.0139306,3,138.9688115,0\H,1,1.102107191,2,112.9148665,3,-99.6079937 3,0\H,1,1.091713446,2,109.0787991,3,20.76449614,0\\Version=ES64L-G16Re vC.01\State=1-A'\HF=-2937.3208646\RMSD=3.389e-09\Dipole=1.3491828,-0.3 376357,-0.8054847\Quadrupole=2.9745519,-5.1418512,2.1672993,-1.6334154 ,-0.7488581,0.9751764\PG=CS [SG(C2Br1N1),X(C6H10)]\\@ The archive entry for this job was punched. HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 1 minutes 29.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 36.5 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 12 16:32:19 2020.