Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556788/Gau-585.inp" -scrdir="/scratch/webmo-13362/556788/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 587. 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 14-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat er) 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=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------------------------------------------- C8H9ONBr(+1) para brominated arenium acetanilide in water --------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 Br 7 B11 6 A10 5 D9 0 H 7 B12 6 A11 5 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 H 3 B15 4 A14 5 D13 0 O 2 B16 3 A15 4 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 1.50356 B2 1.4416 B3 1.34011 B4 1.44445 B5 1.34966 B6 1.48012 B7 1.48014 B8 1.44121 B9 1.07898 B10 1.08474 B11 2.01618 B12 1.09393 B13 1.08442 B14 1.0852 B15 1.01719 B16 1.20839 B17 1.08966 B18 1.09598 B19 1.09605 A1 112.71084 A2 129.79705 A3 116.73786 A4 120.51992 A5 121.63087 A6 115.56358 A7 120.20964 A8 119.16863 A9 120.18364 A10 107.12844 A11 111.81329 A12 117.61763 A13 120.63333 A14 115.71539 A15 121.59779 A16 108.7554 A17 110.55416 A18 110.50704 D1 178.79968 D2 -179.32881 D3 -179.31868 D4 -0.80825 D5 1.06909 D6 0.44928 D7 179.8116 D8 179.96571 D9 120.08039 D10 -128.14256 D11 -179.76865 D12 179.3905 D13 0.15996 D14 -1.07957 D15 -179.38727 D16 -58.97259 D17 60.31899 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.503558 3 7 0 1.329827 0.000000 2.060132 4 6 0 1.723652 0.021569 3.340885 5 6 0 3.147665 0.029841 3.582858 6 6 0 3.628583 0.037540 4.843903 7 6 0 2.727701 0.055606 6.018146 8 6 0 1.279566 0.039582 5.712451 9 6 0 0.800035 0.031224 4.447195 10 1 0 -0.260228 0.027927 4.247117 11 1 0 0.596035 0.047460 6.554703 12 35 0 3.119011 -1.605074 7.092380 13 1 0 2.984407 0.858744 6.715107 14 1 0 4.696929 0.044666 5.029780 15 1 0 3.823095 0.026515 2.733484 16 1 0 2.076099 -0.011216 1.369034 17 8 0 -0.981419 0.002169 2.208554 18 1 0 -1.031737 0.011034 -0.350356 19 1 0 0.528959 0.879383 -0.384791 20 1 0 0.508339 -0.891900 -0.383971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503558 0.000000 3 N 2.452057 1.441601 0.000000 4 C 3.759382 2.519367 1.340108 0.000000 5 C 4.769230 3.772555 2.371522 1.444449 0.000000 6 C 6.052390 4.932132 3.610411 2.426537 1.349658 7 C 6.607686 5.274935 4.197977 2.859545 2.471368 8 C 5.854139 4.399276 3.652878 2.412853 2.832852 9 C 4.518692 3.050579 2.445347 1.441209 2.501689 10 H 4.255174 2.756014 2.704063 2.181072 3.472028 11 H 6.581918 5.086411 4.554324 3.405997 3.917013 12 Br 7.912418 6.598441 5.576824 4.320499 3.871759 13 H 7.398432 6.066661 5.014366 3.698073 3.244183 14 H 6.881992 5.873446 4.489786 3.419543 2.119911 15 H 4.699860 4.016151 2.582729 2.185548 1.085197 16 H 2.486879 2.080483 1.017185 2.003370 2.459869 17 O 2.416795 1.208390 2.316007 2.932568 4.351874 18 H 1.089657 2.121697 3.374545 4.606249 5.739157 19 H 1.095982 2.149180 2.718888 4.005471 4.829242 20 H 1.096051 2.148642 2.728364 4.023178 4.852976 6 7 8 9 10 6 C 0.000000 7 C 1.480122 0.000000 8 C 2.504448 1.480135 0.000000 9 C 2.856239 2.486841 1.353104 0.000000 10 H 3.934348 3.473474 2.125630 1.078980 0.000000 11 H 3.481851 2.198172 1.084743 2.117420 2.461406 12 Br 2.830812 2.016175 2.827129 3.879707 4.709721 13 H 2.142602 1.093931 2.140754 3.255718 4.160395 14 H 1.084419 2.203372 3.484886 3.940225 5.018590 15 H 2.119393 3.462620 3.917136 3.475014 4.354838 16 H 3.806218 4.695028 4.416142 3.332449 3.707198 17 O 5.310220 5.317275 4.170221 2.861108 2.162527 18 H 6.978510 7.395483 6.488494 5.135396 4.661788 19 H 6.136417 6.819873 6.200406 4.913344 4.775183 20 H 6.158770 6.841815 6.215208 4.927212 4.783697 11 12 13 14 15 11 H 0.000000 12 Br 3.063556 0.000000 13 H 2.527495 2.496168 0.000000 14 H 4.375241 3.076652 2.536885 0.000000 15 H 5.001607 4.707207 4.153231 2.457008 0.000000 16 H 5.393069 6.031977 5.492026 4.502547 2.217011 17 O 4.623789 6.576361 6.063870 6.340722 4.833166 18 H 7.094421 8.673802 8.171217 7.859045 5.751495 19 H 6.989505 8.293913 7.512537 6.883771 4.615447 20 H 7.002520 7.951104 7.719623 6.908700 4.642156 16 17 18 19 20 16 H 0.000000 17 O 3.170708 0.000000 18 H 3.551822 2.559420 0.000000 19 H 2.502541 3.126689 1.786333 0.000000 20 H 2.511276 3.120885 1.785568 1.771403 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.878946 0.334057 -0.569818 2 6 0 -3.577378 -0.320532 -0.198171 3 7 0 -2.489284 0.620062 -0.100455 4 6 0 -1.205499 0.415778 0.225205 5 6 0 -0.348512 1.578264 0.250347 6 6 0 0.960789 1.458108 0.555093 7 6 0 1.562818 0.148044 0.889838 8 6 0 0.641275 -1.009231 0.842161 9 6 0 -0.670902 -0.886100 0.535695 10 1 0 -1.326811 -1.742573 0.514824 11 1 0 1.057115 -1.982835 1.078464 12 35 0 3.014607 -0.201791 -0.464742 13 1 0 2.117080 0.184305 1.832262 14 1 0 1.607298 2.328485 0.575919 15 1 0 -0.775152 2.548393 0.016935 16 1 0 -2.744981 1.583206 -0.304509 17 8 0 -3.414987 -1.500147 0.007604 18 1 0 -5.654903 -0.429630 -0.614809 19 1 0 -5.152757 1.094014 0.170904 20 1 0 -4.795110 0.829748 -1.543774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4589884 0.3068155 0.2901205 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 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 **** 4 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 **** 5 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 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 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 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 **** 11 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 **** 12 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 **** 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 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 **** 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 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 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 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 813.6624414263 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -4.878946 0.334057 -0.569818 2 C 2 1.9255 1.100 -3.577378 -0.320532 -0.198171 3 N 3 1.8300 1.100 -2.489284 0.620062 -0.100455 4 C 4 1.9255 1.100 -1.205499 0.415778 0.225205 5 C 5 1.9255 1.100 -0.348512 1.578264 0.250347 6 C 6 1.9255 1.100 0.960789 1.458108 0.555093 7 C 7 1.9255 1.100 1.562818 0.148044 0.889838 8 C 8 1.9255 1.100 0.641275 -1.009231 0.842161 9 C 9 1.9255 1.100 -0.670902 -0.886100 0.535695 10 H 10 1.4430 1.100 -1.326811 -1.742573 0.514824 11 H 11 1.4430 1.100 1.057115 -1.982835 1.078464 12 Br 12 2.0945 1.100 3.014607 -0.201791 -0.464742 13 H 13 1.4430 1.100 2.117080 0.184305 1.832262 14 H 14 1.4430 1.100 1.607298 2.328485 0.575919 15 H 15 1.4430 1.100 -0.775152 2.548393 0.016935 16 H 16 1.4430 1.100 -2.744981 1.583206 -0.304509 17 O 17 1.7500 1.100 -3.414987 -1.500147 0.007604 18 H 18 1.4430 1.100 -5.654903 -0.429630 -0.614809 19 H 19 1.4430 1.100 -5.152757 1.094014 0.170904 20 H 20 1.4430 1.100 -4.795110 0.829748 -1.543774 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.51D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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. 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. Inv3: Mode=1 IEnd= 9580107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1784 1649. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1774 1644. Error on total polarization charges = 0.00756 SCF Done: E(RB3LYP) = -3011.77665323 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.93625 -61.89810 -56.41931 -56.41482 -56.41470 Alpha occ. eigenvalues -- -19.18509 -14.44773 -10.35329 -10.33481 -10.29415 Alpha occ. eigenvalues -- -10.26677 -10.26601 -10.25066 -10.24458 -10.21394 Alpha occ. eigenvalues -- -8.60899 -6.56403 -6.54948 -6.54915 -2.67932 Alpha occ. eigenvalues -- -2.67540 -2.67513 -2.66355 -2.66354 -1.10279 Alpha occ. eigenvalues -- -1.01498 -0.91351 -0.83535 -0.81577 -0.78662 Alpha occ. eigenvalues -- -0.74393 -0.68655 -0.67530 -0.61978 -0.59494 Alpha occ. eigenvalues -- -0.55013 -0.52962 -0.49791 -0.49746 -0.48640 Alpha occ. eigenvalues -- -0.48083 -0.47257 -0.45992 -0.43573 -0.42560 Alpha occ. eigenvalues -- -0.41476 -0.39790 -0.39078 -0.33152 -0.32150 Alpha occ. eigenvalues -- -0.30964 -0.30463 -0.29843 Alpha virt. eigenvalues -- -0.15381 -0.04714 -0.04504 -0.01288 0.05556 Alpha virt. eigenvalues -- 0.06349 0.08943 0.11143 0.12683 0.13306 Alpha virt. eigenvalues -- 0.13641 0.14814 0.16120 0.16653 0.16880 Alpha virt. eigenvalues -- 0.17604 0.21562 0.23887 0.25798 0.27726 Alpha virt. eigenvalues -- 0.29350 0.30590 0.32961 0.37605 0.40574 Alpha virt. eigenvalues -- 0.41772 0.43010 0.45040 0.45770 0.46629 Alpha virt. eigenvalues -- 0.47156 0.47533 0.48578 0.48913 0.50617 Alpha virt. eigenvalues -- 0.51962 0.52593 0.53571 0.54555 0.55253 Alpha virt. eigenvalues -- 0.57000 0.57625 0.58746 0.59869 0.61483 Alpha virt. eigenvalues -- 0.63232 0.65060 0.69032 0.70258 0.73148 Alpha virt. eigenvalues -- 0.75141 0.78010 0.78663 0.78972 0.81931 Alpha virt. eigenvalues -- 0.82336 0.82815 0.83580 0.85119 0.87638 Alpha virt. eigenvalues -- 0.88346 0.89413 0.90850 0.91284 0.93658 Alpha virt. eigenvalues -- 0.94364 0.97788 0.98934 1.02812 1.04431 Alpha virt. eigenvalues -- 1.10889 1.11517 1.14308 1.20370 1.21492 Alpha virt. eigenvalues -- 1.23934 1.27333 1.30782 1.33477 1.37202 Alpha virt. eigenvalues -- 1.39806 1.40571 1.43447 1.43918 1.44716 Alpha virt. eigenvalues -- 1.48615 1.52655 1.54492 1.61335 1.64665 Alpha virt. eigenvalues -- 1.67097 1.72436 1.74336 1.76363 1.78858 Alpha virt. eigenvalues -- 1.80130 1.82435 1.86853 1.87192 1.91543 Alpha virt. eigenvalues -- 1.91758 1.93278 1.96829 1.97982 2.03909 Alpha virt. eigenvalues -- 2.05420 2.07560 2.07660 2.11552 2.16484 Alpha virt. eigenvalues -- 2.17099 2.22170 2.28469 2.29020 2.30712 Alpha virt. eigenvalues -- 2.31973 2.36963 2.39571 2.41941 2.51000 Alpha virt. eigenvalues -- 2.52615 2.54221 2.56604 2.62497 2.64081 Alpha virt. eigenvalues -- 2.69120 2.70824 2.76915 2.86091 2.93127 Alpha virt. eigenvalues -- 2.94711 3.21364 3.27288 3.95934 4.02462 Alpha virt. eigenvalues -- 4.05609 4.08008 4.15456 4.18854 4.27121 Alpha virt. eigenvalues -- 4.32806 4.45267 4.65513 8.60057 73.10383 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.93625 -61.89810 -56.41931 -56.41482 -56.41470 1 1 C 1S 0.00000 0.00001 0.00001 -0.00000 0.00001 2 2S 0.00000 0.00004 0.00003 -0.00002 0.00004 3 2PX 0.00000 0.00001 0.00003 0.00001 0.00001 4 2PY 0.00000 0.00001 0.00001 -0.00000 0.00001 5 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 6 3S -0.00001 -0.00005 0.00013 0.00015 -0.00015 7 3PX -0.00001 -0.00007 -0.00002 0.00008 -0.00006 8 3PY -0.00001 -0.00005 -0.00008 -0.00001 0.00001 9 3PZ 0.00000 0.00003 0.00004 0.00004 -0.00000 10 4XX -0.00000 -0.00000 0.00000 0.00001 0.00000 11 4YY 0.00000 0.00001 0.00001 -0.00001 0.00001 12 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00002 13 4XY 0.00000 0.00001 0.00001 -0.00001 0.00001 14 4XZ -0.00000 -0.00000 -0.00000 0.00001 -0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00001 0.00000 -0.00000 0.00000 17 2S -0.00000 0.00000 -0.00002 0.00002 0.00000 18 2PX 0.00000 0.00001 -0.00002 -0.00004 0.00000 19 2PY -0.00000 -0.00004 -0.00007 0.00000 -0.00004 20 2PZ 0.00000 0.00001 0.00001 0.00000 0.00001 21 3S 0.00002 0.00017 0.00043 -0.00030 0.00001 22 3PX 0.00001 0.00012 0.00036 0.00002 -0.00010 23 3PY -0.00004 -0.00032 -0.00050 -0.00020 -0.00019 24 3PZ 0.00000 0.00002 0.00010 -0.00000 -0.00002 25 4XX 0.00001 0.00004 0.00003 -0.00003 0.00002 26 4YY -0.00000 -0.00000 0.00003 -0.00001 -0.00002 27 4ZZ 0.00000 0.00002 -0.00000 -0.00000 0.00001 28 4XY -0.00000 -0.00002 -0.00002 0.00000 -0.00002 29 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 30 4YZ -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 31 3 N 1S 0.00001 0.00005 0.00002 -0.00000 0.00002 32 2S 0.00002 0.00020 0.00007 0.00000 0.00007 33 2PX 0.00001 0.00005 0.00003 0.00002 0.00005 34 2PY -0.00000 -0.00001 0.00000 0.00002 0.00001 35 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 36 3S -0.00017 -0.00140 0.00071 -0.00000 0.00000 37 3PX -0.00012 -0.00103 -0.00035 -0.00030 -0.00051 38 3PY 0.00002 0.00016 0.00010 -0.00005 -0.00010 39 3PZ -0.00000 -0.00004 0.00014 -0.00004 -0.00001 40 4XX -0.00000 -0.00000 -0.00006 -0.00001 -0.00002 41 4YY 0.00001 0.00011 0.00008 -0.00000 0.00005 42 4ZZ 0.00002 0.00013 0.00008 -0.00000 0.00007 43 4XY 0.00000 0.00003 0.00003 0.00001 0.00002 44 4XZ 0.00000 0.00001 0.00000 -0.00000 -0.00001 45 4YZ -0.00000 -0.00001 -0.00001 0.00001 0.00000 46 4 C 1S -0.00000 -0.00003 -0.00014 0.00000 -0.00003 47 2S -0.00002 -0.00022 -0.00083 -0.00001 -0.00019 48 2PX 0.00000 0.00004 0.00002 -0.00001 -0.00001 49 2PY -0.00000 -0.00000 0.00000 0.00004 -0.00000 50 2PZ 0.00002 0.00015 0.00012 -0.00001 0.00005 51 3S 0.00092 0.00804 0.01524 0.00026 0.00382 52 3PX 0.00019 0.00172 0.00724 -0.00028 0.00181 53 3PY -0.00000 -0.00002 -0.00086 -0.00081 0.00010 54 3PZ -0.00005 -0.00044 0.00086 0.00004 0.00011 55 4XX -0.00000 -0.00001 0.00003 0.00002 0.00005 56 4YY 0.00002 0.00013 0.00010 0.00002 0.00002 57 4ZZ -0.00000 -0.00002 -0.00021 -0.00000 -0.00002 58 4XY 0.00000 0.00003 0.00002 -0.00001 0.00000 59 4XZ 0.00001 0.00005 0.00007 0.00001 0.00003 60 4YZ -0.00000 -0.00003 -0.00005 0.00003 -0.00001 61 5 C 1S 0.00000 0.00002 0.00017 0.00002 0.00007 62 2S 0.00006 0.00048 0.00093 0.00011 0.00040 63 2PX -0.00005 -0.00043 -0.00010 -0.00006 -0.00004 64 2PY 0.00001 0.00010 -0.00015 -0.00001 -0.00001 65 2PZ -0.00000 -0.00002 -0.00005 0.00001 0.00003 66 3S -0.00081 -0.00707 -0.01273 -0.00253 -0.00545 67 3PX -0.00017 -0.00151 -0.00279 -0.00183 -0.00186 68 3PY 0.00060 0.00526 0.00975 -0.00035 0.00245 69 3PZ -0.00000 -0.00002 -0.00087 -0.00067 -0.00045 70 4XX -0.00004 -0.00037 0.00000 -0.00008 -0.00006 71 4YY -0.00003 -0.00022 -0.00005 0.00005 0.00000 72 4ZZ -0.00001 -0.00004 0.00033 0.00003 0.00014 73 4XY 0.00002 0.00017 0.00005 0.00001 0.00002 74 4XZ 0.00001 0.00008 0.00003 -0.00008 0.00000 75 4YZ 0.00000 0.00001 0.00001 0.00001 0.00001 76 6 C 1S -0.00004 -0.00032 -0.00041 0.00006 -0.00017 77 2S -0.00024 -0.00205 -0.00195 0.00035 -0.00071 78 2PX 0.00004 0.00037 -0.00007 0.00019 0.00002 79 2PY -0.00000 -0.00001 0.00029 -0.00000 0.00005 80 2PZ 0.00004 0.00032 0.00020 -0.00011 0.00015 81 3S 0.00182 0.01585 0.01995 -0.00083 0.00707 82 3PX -0.00018 -0.00153 -0.00182 -0.00397 -0.00181 83 3PY -0.00130 -0.01126 -0.01205 0.00170 -0.00247 84 3PZ -0.00022 -0.00194 -0.00138 -0.00025 -0.00108 85 4XX 0.00003 0.00023 -0.00026 0.00014 -0.00013 86 4YY 0.00004 0.00031 -0.00016 -0.00012 -0.00020 87 4ZZ -0.00005 -0.00045 -0.00088 0.00015 -0.00036 88 4XY -0.00004 -0.00035 -0.00027 0.00009 -0.00012 89 4XZ 0.00000 -0.00000 -0.00008 0.00010 0.00004 90 4YZ 0.00002 0.00016 0.00023 -0.00001 0.00011 91 7 C 1S 0.00007 0.00061 0.00079 0.00000 0.00009 92 2S 0.00041 0.00360 0.00437 0.00000 0.00043 93 2PX -0.00015 -0.00126 0.00050 -0.00001 0.00016 94 2PY 0.00003 0.00027 -0.00013 -0.00009 -0.00005 95 2PZ 0.00011 0.00095 -0.00049 0.00001 -0.00024 96 3S -0.00270 -0.02331 -0.02866 -0.00011 -0.00478 97 3PX 0.00118 0.01026 0.00853 0.00049 0.00187 98 3PY -0.00010 -0.00085 -0.00034 0.00360 -0.00012 99 3PZ 0.00051 0.00437 0.00574 -0.00040 0.00194 100 4XX -0.00008 -0.00069 0.00019 -0.00004 -0.00003 101 4YY -0.00002 -0.00016 0.00088 0.00001 0.00002 102 4ZZ 0.00002 0.00009 0.00075 0.00003 0.00020 103 4XY 0.00002 0.00017 0.00022 -0.00019 0.00000 104 4XZ 0.00008 0.00074 0.00096 -0.00000 -0.00010 105 4YZ -0.00001 -0.00007 -0.00015 -0.00016 0.00004 106 8 C 1S -0.00004 -0.00031 -0.00041 -0.00007 -0.00017 107 2S -0.00023 -0.00203 -0.00193 -0.00037 -0.00069 108 2PX 0.00004 0.00038 -0.00013 -0.00018 0.00002 109 2PY -0.00000 -0.00002 -0.00021 0.00006 -0.00002 110 2PZ 0.00004 0.00032 0.00026 0.00011 0.00015 111 3S 0.00182 0.01580 0.01983 0.00089 0.00702 112 3PX 0.00014 0.00122 0.00145 0.00430 -0.00133 113 3PY 0.00121 0.01051 0.01144 0.00083 0.00233 114 3PZ -0.00052 -0.00450 -0.00408 -0.00007 -0.00166 115 4XX 0.00005 0.00039 -0.00015 -0.00009 -0.00008 116 4YY 0.00001 0.00006 -0.00039 0.00006 -0.00030 117 4ZZ -0.00004 -0.00035 -0.00075 -0.00014 -0.00030 118 4XY 0.00004 0.00031 0.00022 0.00012 0.00008 119 4XZ -0.00001 -0.00014 -0.00022 -0.00014 -0.00001 120 4YZ -0.00003 -0.00029 -0.00034 -0.00005 -0.00014 121 9 C 1S 0.00000 0.00002 0.00017 -0.00002 0.00007 122 2S 0.00006 0.00049 0.00093 -0.00011 0.00039 123 2PX -0.00005 -0.00043 -0.00005 0.00005 -0.00004 124 2PY 0.00000 0.00002 0.00017 -0.00002 0.00003 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orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.67681 3 2PX 0.69246 4 2PY 0.74144 5 2PZ 0.73105 6 3S 0.66914 7 3PX 0.28390 8 3PY 0.36879 9 3PZ 0.37354 10 4XX -0.00072 11 4YY 0.00216 12 4ZZ 0.00522 13 4XY 0.00930 14 4XZ 0.00274 15 4YZ 0.00862 16 2 C 1S 1.99205 17 2S 0.74016 18 2PX 0.70148 19 2PY 0.72419 20 2PZ 0.51009 21 3S 0.29084 22 3PX 0.09255 23 3PY 0.01869 24 3PZ 0.24214 25 4XX -0.00308 26 4YY 0.01478 27 4ZZ -0.02628 28 4XY 0.04718 29 4XZ 0.00749 30 4YZ 0.02041 31 3 N 1S 1.99166 32 2S 0.77499 33 2PX 0.82169 34 2PY 0.84020 35 2PZ 0.89081 36 3S 0.93419 37 3PX 0.35295 38 3PY 0.44194 39 3PZ 0.61178 40 4XX 0.00657 41 4YY 0.01366 42 4ZZ -0.02394 43 4XY 0.00972 44 4XZ 0.00491 45 4YZ 0.00231 46 4 C 1S 1.99203 47 2S 0.74672 48 2PX 0.71502 49 2PY 0.80437 50 2PZ 0.49103 51 3S 0.35854 52 3PX 0.07400 53 3PY 0.09707 54 3PZ 0.26952 55 4XX 0.00557 56 4YY 0.00344 57 4ZZ -0.02301 58 4XY 0.01651 59 4XZ 0.01374 60 4YZ 0.00700 61 5 C 1S 1.99185 62 2S 0.71250 63 2PX 0.75991 64 2PY 0.73759 65 2PZ 0.60093 66 3S 0.49408 67 3PX 0.21527 68 3PY 0.20895 69 3PZ 0.40645 70 4XX 0.00221 71 4YY 0.00923 72 4ZZ -0.02204 73 4XY 0.01404 74 4XZ 0.00438 75 4YZ 0.00296 76 6 C 1S 1.99203 77 2S 0.72797 78 2PX 0.77776 79 2PY 0.74681 80 2PZ 0.51148 81 3S 0.53665 82 3PX 0.22108 83 3PY 0.20832 84 3PZ 0.32510 85 4XX 0.00375 86 4YY 0.00735 87 4ZZ -0.02301 88 4XY 0.01410 89 4XZ 0.00646 90 4YZ 0.00267 91 7 C 1S 1.99252 92 2S 0.69657 93 2PX 0.65473 94 2PY 0.73327 95 2PZ 0.66541 96 3S 0.65115 97 3PX 0.27220 98 3PY 0.21258 99 3PZ 0.34526 100 4XX -0.00325 101 4YY -0.00068 102 4ZZ 0.00262 103 4XY 0.01181 104 4XZ 0.00896 105 4YZ 0.00656 106 8 C 1S 1.99204 107 2S 0.72914 108 2PX 0.76793 109 2PY 0.75732 110 2PZ 0.50559 111 3S 0.54326 112 3PX 0.18908 113 3PY 0.23796 114 3PZ 0.32967 115 4XX 0.00116 116 4YY 0.00992 117 4ZZ -0.02260 118 4XY 0.01331 119 4XZ 0.00687 120 4YZ 0.00266 121 9 C 1S 1.99186 122 2S 0.71279 123 2PX 0.77272 124 2PY 0.73963 125 2PZ 0.58997 126 3S 0.48909 127 3PX 0.18677 128 3PY 0.21504 129 3PZ 0.39513 130 4XX 0.00482 131 4YY 0.00725 132 4ZZ -0.02241 133 4XY 0.01357 134 4XZ 0.00415 135 4YZ 0.00300 136 10 H 1S 0.51639 137 2S 0.24951 138 11 H 1S 0.52133 139 2S 0.24689 140 12 Br 1S 2.00261 141 2S 2.18374 142 3S 0.74317 143 4S 1.67082 144 5S 1.19736 145 6S 0.82120 146 7PX 1.99682 147 7PY 1.99739 148 7PZ 1.99703 149 8PX 1.99229 150 8PY 1.99412 151 8PZ 1.99273 152 9PX 0.85964 153 9PY 1.04238 154 9PZ 0.90008 155 10PX 0.66207 156 10PY 0.90251 157 10PZ 0.69434 158 11XX 1.05537 159 11YY 1.05517 160 11ZZ 1.05531 161 11XY 1.99081 162 11XZ 1.99061 163 11YZ 1.99086 164 12XX 0.07759 165 12YY 0.05242 166 12ZZ 0.07159 167 12XY 0.01565 168 12XZ 0.02693 169 12YZ 0.01273 170 13 H 1S 0.50871 171 2S 0.20930 172 14 H 1S 0.52090 173 2S 0.24676 174 15 H 1S 0.52156 175 2S 0.25702 176 16 H 1S 0.49015 177 2S 0.09841 178 17 O 1S 1.99243 179 2S 0.90837 180 2PX 1.11468 181 2PY 0.92491 182 2PZ 0.83566 183 3S 1.04064 184 3PX 0.64764 185 3PY 0.43676 186 3PZ 0.54070 187 4XX -0.01297 188 4YY 0.00059 189 4ZZ -0.00890 190 4XY 0.00706 191 4XZ 0.00035 192 4YZ 0.01049 193 18 H 1S 0.51817 194 2S 0.26813 195 19 H 1S 0.51305 196 2S 0.26513 197 20 H 1S 0.51285 198 2S 0.26476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273815 0.372354 -0.109282 0.004852 -0.000336 0.000001 2 C 0.372354 4.327183 0.171069 -0.020863 0.003759 -0.000107 3 N -0.109282 0.171069 7.185368 0.322583 -0.049991 0.005177 4 C 0.004852 -0.020863 0.322583 4.498130 0.429304 0.003965 5 C -0.000336 0.003759 -0.049991 0.429304 4.936604 0.590325 6 C 0.000001 -0.000107 0.005177 0.003965 0.590325 4.908413 7 C 0.000000 -0.000001 0.000144 -0.039703 -0.029685 0.345715 8 C 0.000006 0.000394 0.005180 0.007206 -0.028245 -0.029180 9 C 0.000345 -0.001558 -0.057769 0.468687 -0.058693 -0.026542 10 H 0.000434 0.000957 -0.010932 -0.031433 0.004592 -0.000421 11 H -0.000000 -0.000000 -0.000099 0.003176 0.000377 0.003704 12 Br 0.000000 0.000000 0.000003 -0.001421 0.002444 -0.045098 13 H 0.000000 -0.000000 0.000006 0.000179 0.001449 -0.031600 14 H -0.000000 0.000001 -0.000094 0.003309 -0.024671 0.364781 15 H -0.000004 0.000098 -0.006884 -0.042039 0.363768 -0.030846 16 H 0.002717 -0.014832 0.296998 -0.028991 -0.002884 0.000225 17 O -0.065667 0.601376 -0.085559 -0.005180 0.000183 -0.000000 18 H 0.363110 -0.022536 0.004512 -0.000099 0.000003 -0.000000 19 H 0.357144 -0.022473 0.001531 -0.000065 0.000005 -0.000000 20 H 0.356818 -0.022136 0.001480 -0.000061 0.000004 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000006 0.000345 0.000434 -0.000000 0.000000 2 C -0.000001 0.000394 -0.001558 0.000957 -0.000000 0.000000 3 N 0.000144 0.005180 -0.057769 -0.010932 -0.000099 0.000003 4 C -0.039703 0.007206 0.468687 -0.031433 0.003176 -0.001421 5 C -0.029685 -0.028245 -0.058693 0.004592 0.000377 0.002444 6 C 0.345715 -0.029180 -0.026542 -0.000421 0.003704 -0.045098 7 C 5.135777 0.338714 -0.025168 0.004443 -0.041211 0.235959 8 C 0.338714 4.961556 0.549795 -0.035428 0.365576 -0.044853 9 C -0.025168 0.549795 4.925362 0.351015 -0.026002 0.002492 10 H 0.004443 -0.035428 0.351015 0.463950 -0.004583 -0.000108 11 H -0.041211 0.365576 -0.026002 -0.004583 0.469623 -0.000121 12 Br 0.235959 -0.044853 0.002492 -0.000108 -0.000121 34.930607 13 H 0.360258 -0.031699 0.001326 -0.000095 -0.002144 -0.034308 14 H -0.040280 0.003627 0.000261 0.000006 -0.000090 -0.000103 15 H 0.004742 -0.000344 0.004397 -0.000056 0.000008 -0.000137 16 H 0.000001 -0.000060 0.004084 -0.000166 0.000003 -0.000001 17 O -0.000005 0.001076 -0.008635 0.023751 0.000001 0.000000 18 H -0.000000 -0.000000 -0.000001 0.000002 0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000017 -0.000013 0.000000 0.000000 20 H 0.000000 -0.000000 -0.000016 -0.000013 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000004 0.002717 -0.065667 0.363110 2 C -0.000000 0.000001 0.000098 -0.014832 0.601376 -0.022536 3 N 0.000006 -0.000094 -0.006884 0.296998 -0.085559 0.004512 4 C 0.000179 0.003309 -0.042039 -0.028991 -0.005180 -0.000099 5 C 0.001449 -0.024671 0.363768 -0.002884 0.000183 0.000003 6 C -0.031600 0.364781 -0.030846 0.000225 -0.000000 -0.000000 7 C 0.360258 -0.040280 0.004742 0.000001 -0.000005 -0.000000 8 C -0.031699 0.003627 -0.000344 -0.000060 0.001076 -0.000000 9 C 0.001326 0.000261 0.004397 0.004084 -0.008635 -0.000001 10 H -0.000095 0.000006 -0.000056 -0.000166 0.023751 0.000002 11 H -0.002144 -0.000090 0.000008 0.000003 0.000001 0.000000 12 Br -0.034308 -0.000103 -0.000137 -0.000001 0.000000 -0.000000 13 H 0.456860 -0.002106 -0.000111 -0.000000 0.000000 -0.000000 14 H -0.002106 0.467935 -0.004889 -0.000019 -0.000000 0.000000 15 H -0.000111 -0.004889 0.484596 0.006281 0.000001 0.000000 16 H -0.000000 -0.000019 0.006281 0.321500 0.002517 -0.000113 17 O 0.000000 -0.000000 0.000001 0.002517 7.970590 0.002000 18 H -0.000000 0.000000 0.000000 -0.000113 0.002000 0.474882 19 H -0.000000 0.000000 -0.000004 0.000642 0.001015 -0.017760 20 H 0.000000 0.000000 -0.000004 0.000655 0.000973 -0.017695 19 20 1 C 0.357144 0.356818 2 C -0.022473 -0.022136 3 N 0.001531 0.001480 4 C -0.000065 -0.000061 5 C 0.000005 0.000004 6 C -0.000000 -0.000000 7 C 0.000000 0.000000 8 C -0.000000 -0.000000 9 C -0.000017 -0.000016 10 H -0.000013 -0.000013 11 H 0.000000 0.000000 12 Br 0.000000 -0.000000 13 H -0.000000 0.000000 14 H 0.000000 0.000000 15 H -0.000004 -0.000004 16 H 0.000642 0.000655 17 O 0.001015 0.000973 18 H -0.017760 -0.017695 19 H 0.480735 -0.022562 20 H -0.022562 0.480169 Mulliken charges: 1 1 C -0.556307 2 C 0.627317 3 N -0.673441 4 C 0.428463 5 C -0.138313 6 C -0.058514 7 C -0.249701 8 C -0.063321 9 C -0.103363 10 H 0.234096 11 H 0.231783 12 Br -0.045355 13 H 0.281985 14 H 0.232333 15 H 0.221426 16 H 0.411443 17 O -0.438438 18 H 0.213696 19 H 0.221823 20 H 0.222389 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101600 2 C 0.627317 3 N -0.261998 4 C 0.428463 5 C 0.083113 6 C 0.173819 7 C 0.032284 8 C 0.168461 9 C 0.130733 12 Br -0.045355 17 O -0.438438 Electronic spatial extent (au): = 3437.3553 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5957 Y= 5.4556 Z= 1.8767 Tot= 8.0372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3010 YY= -63.3012 ZZ= -69.9042 XY= -13.2245 XZ= 8.4621 YZ= -1.3709 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.5345 YY= -5.4657 ZZ= -12.0687 XY= -13.2245 XZ= 8.4621 YZ= -1.3709 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.1465 YYY= 14.5437 ZZZ= -12.4073 XYY= 27.1501 XXY= 47.1672 XXZ= -20.8286 XZZ= 27.9343 YZZ= -3.8708 YYZ= -0.7296 XYZ= 4.4672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2582.5752 YYYY= -387.4452 ZZZZ= -191.8078 XXXY= -171.4336 XXXZ= 32.0607 YYYX= -46.1263 YYYZ= -5.3919 ZZZX= -20.9815 ZZZY= -0.1922 XXYY= -609.0598 XXZZ= -529.3868 YYZZ= -106.7491 XXYZ= 0.9916 YYXZ= -1.1935 ZZXY= -8.1617 N-N= 8.136624414263D+02 E-N=-8.765322270814D+03 KE= 2.991778881481D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.936251 583.638572 2 O -61.898101 119.592055 3 O -56.419312 117.119498 4 O -56.414820 117.145494 5 O -56.414703 117.147792 6 O -19.185090 29.025705 7 O -14.447725 21.954895 8 O -10.353287 15.886876 9 O -10.334808 15.884469 10 O -10.294148 15.888062 11 O -10.266774 15.881154 12 O -10.266013 15.880911 13 O -10.250657 15.879438 14 O -10.244581 15.879254 15 O -10.213936 15.880205 16 O -8.608988 27.622221 17 O -6.564026 26.126400 18 O -6.549475 26.149264 19 O -6.549154 26.150569 20 O -2.679321 21.387195 21 O -2.675405 21.396900 22 O -2.675132 21.396829 23 O -2.663545 21.405184 24 O -2.663544 21.405051 25 O -1.102789 2.521752 26 O -1.014984 2.080754 27 O -0.913509 1.601081 28 O -0.835345 2.105981 29 O -0.815766 1.641881 30 O -0.786615 2.123291 31 O -0.743933 2.455925 32 O -0.686546 1.683015 33 O -0.675301 1.620202 34 O -0.619784 1.600095 35 O -0.594936 1.441085 36 O -0.550126 1.284353 37 O -0.529620 1.761381 38 O -0.497912 1.480918 39 O -0.497458 1.278963 40 O -0.486403 1.372853 41 O -0.480833 1.295570 42 O -0.472570 1.454576 43 O -0.459916 1.949018 44 O -0.435727 1.227121 45 O -0.425596 1.210609 46 O -0.414763 1.755505 47 O -0.397896 1.409723 48 O -0.390779 1.704701 49 O -0.331519 1.537743 50 O -0.321495 1.665173 51 O -0.309642 2.372081 52 O -0.304632 2.442363 53 O -0.298434 2.087734 54 V -0.153812 1.799281 55 V -0.047144 1.461570 56 V -0.045036 2.079051 57 V -0.012885 2.007116 58 V 0.055559 1.130116 59 V 0.063494 1.382589 60 V 0.089426 1.391370 61 V 0.111431 1.114954 62 V 0.126831 1.224626 63 V 0.133058 1.358867 64 V 0.136414 1.216496 65 V 0.148140 1.797932 66 V 0.161199 1.314471 67 V 0.166534 1.084955 68 V 0.168800 1.687230 69 V 0.176037 1.913846 70 V 0.215619 1.533760 71 V 0.238870 1.766617 72 V 0.257978 1.835241 73 V 0.277256 1.614377 74 V 0.293497 2.169055 75 V 0.305904 1.871577 76 V 0.329607 1.898971 77 V 0.376047 1.863175 78 V 0.405741 2.098881 79 V 0.417717 1.912653 80 V 0.430100 2.507369 81 V 0.450399 2.147124 82 V 0.457697 2.343303 83 V 0.466289 2.236574 84 V 0.471560 2.547631 85 V 0.475330 2.429720 86 V 0.485776 2.664748 87 V 0.489128 2.518099 88 V 0.506172 2.105389 89 V 0.519622 2.337217 90 V 0.525929 2.288605 91 V 0.535706 2.369711 92 V 0.545546 2.188967 93 V 0.552531 2.033142 94 V 0.569998 2.011465 95 V 0.576247 2.226889 96 V 0.587461 2.199571 97 V 0.598694 2.242329 98 V 0.614830 2.195519 99 V 0.632321 3.115920 100 V 0.650600 2.101685 101 V 0.690317 2.339077 102 V 0.702577 2.466788 103 V 0.731483 2.486289 104 V 0.751410 2.467558 105 V 0.780096 2.611145 106 V 0.786630 2.614506 107 V 0.789722 2.772755 108 V 0.819308 2.678726 109 V 0.823364 2.671383 110 V 0.828147 2.644387 111 V 0.835802 2.596342 112 V 0.851188 2.596466 113 V 0.876383 2.559469 114 V 0.883463 2.560807 115 V 0.894125 2.515455 116 V 0.908504 2.665512 117 V 0.912835 2.457993 118 V 0.936576 2.739981 119 V 0.943644 2.655566 120 V 0.977878 2.646470 121 V 0.989337 3.290648 122 V 1.028118 2.494141 123 V 1.044314 2.307485 124 V 1.108885 2.279770 125 V 1.115167 2.475330 126 V 1.143085 2.466407 127 V 1.203698 2.445817 128 V 1.214923 2.778846 129 V 1.239336 2.491250 130 V 1.273330 3.025706 131 V 1.307823 2.563367 132 V 1.334774 2.556053 133 V 1.372018 2.873633 134 V 1.398063 2.648384 135 V 1.405707 2.647479 136 V 1.434475 2.660355 137 V 1.439176 2.690118 138 V 1.447157 2.732455 139 V 1.486154 2.842407 140 V 1.526552 3.871077 141 V 1.544915 4.699700 142 V 1.613351 2.945697 143 V 1.646651 3.089148 144 V 1.670975 2.998663 145 V 1.724359 3.250157 146 V 1.743362 2.835230 147 V 1.763630 3.300627 148 V 1.788575 3.329357 149 V 1.801302 3.110130 150 V 1.824350 3.351274 151 V 1.868527 3.158417 152 V 1.871920 3.223435 153 V 1.915433 3.382887 154 V 1.917578 3.392871 155 V 1.932779 3.420731 156 V 1.968289 3.568148 157 V 1.979815 3.475477 158 V 2.039094 3.630837 159 V 2.054201 3.543112 160 V 2.075598 3.396455 161 V 2.076597 3.375549 162 V 2.115516 3.565652 163 V 2.164839 3.561202 164 V 2.170988 3.673774 165 V 2.221696 3.668880 166 V 2.284693 3.607306 167 V 2.290204 3.907908 168 V 2.307123 3.912038 169 V 2.319726 3.688256 170 V 2.369634 3.977252 171 V 2.395713 3.747395 172 V 2.419408 4.053526 173 V 2.509999 4.166189 174 V 2.526150 4.121080 175 V 2.542209 3.893447 176 V 2.566039 4.400710 177 V 2.624966 3.960337 178 V 2.640810 4.600296 179 V 2.691205 4.415012 180 V 2.708241 4.601089 181 V 2.769146 4.543886 182 V 2.860905 4.779852 183 V 2.931269 4.794882 184 V 2.947114 5.152331 185 V 3.213642 5.172599 186 V 3.272881 5.242317 187 V 3.959336 10.329806 188 V 4.024623 10.195939 189 V 4.056093 10.541048 190 V 4.080085 10.196057 191 V 4.154560 10.430554 192 V 4.188536 10.619424 193 V 4.271208 10.141794 194 V 4.328059 10.283598 195 V 4.452674 10.518380 196 V 4.655128 10.493659 197 V 8.600568 33.318310 198 V 73.103833 337.199933 Total kinetic energy from orbitals= 2.991778881481D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556788/Gau-587.EIn" output file "/scratch/webmo-13362/556788/Gau-587.EOu" message file "/scratch/webmo-13362/556788/Gau-587.EMs" fchk file "/scratch/webmo-13362/556788/Gau-587.EFC" mat. el file "/scratch/webmo-13362/556788/Gau-587.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556788/Gau-587.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 70 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 70 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 70 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 177 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 177 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 177 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 210 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 19701 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 19701 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 19701 length 19701 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 19701 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 39204 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 59103 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 198 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 39204 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 19701 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 19701 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 19701 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 19701 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: C8H9ONBr(+1) para brominated arenium acetanilide in water NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.21390 2 C 1 s Val( 2s) 1.14421 -0.23539 3 C 1 s Ryd( 3s) 0.00030 1.31749 4 C 1 s Ryd( 4s) 0.00002 4.19284 5 C 1 px Val( 2p) 1.12911 -0.10889 6 C 1 px Ryd( 3p) 0.00149 0.57207 7 C 1 py Val( 2p) 1.25376 -0.11953 8 C 1 py Ryd( 3p) 0.00169 0.62750 9 C 1 pz Val( 2p) 1.25572 -0.12368 10 C 1 pz Ryd( 3p) 0.00024 0.60716 11 C 1 dxy Ryd( 3d) 0.00106 2.18270 12 C 1 dxz Ryd( 3d) 0.00033 1.80536 13 C 1 dyz Ryd( 3d) 0.00129 2.10022 14 C 1 dx2y2 Ryd( 3d) 0.00060 1.97377 15 C 1 dz2 Ryd( 3d) 0.00093 2.05285 16 C 2 s Cor( 1s) 2.00000 -10.35325 17 C 2 s Val( 2s) 0.81246 -0.15143 18 C 2 s Ryd( 3s) 0.00451 1.15954 19 C 2 s Ryd( 4s) 0.00033 3.58807 20 C 2 px Val( 2p) 0.89460 -0.06143 21 C 2 px Ryd( 3p) 0.00537 0.78962 22 C 2 py Val( 2p) 0.75304 0.01444 23 C 2 py Ryd( 3p) 0.01722 0.70446 24 C 2 pz Val( 2p) 0.76004 -0.15462 25 C 2 pz Ryd( 3p) 0.00195 0.58328 26 C 2 dxy Ryd( 3d) 0.00376 2.47756 27 C 2 dxz Ryd( 3d) 0.00074 1.92852 28 C 2 dyz Ryd( 3d) 0.00218 2.12632 29 C 2 dx2y2 Ryd( 3d) 0.00160 2.38411 30 C 2 dz2 Ryd( 3d) 0.00061 2.19815 31 N 3 s Cor( 1s) 2.00000 -14.44767 32 N 3 s Val( 2s) 1.27467 -0.49560 33 N 3 s Ryd( 3s) 0.00113 1.53669 34 N 3 s Ryd( 4s) 0.00004 3.91885 35 N 3 px Val( 2p) 1.32921 -0.28098 36 N 3 px Ryd( 3p) 0.00156 1.13410 37 N 3 py Val( 2p) 1.42758 -0.30634 38 N 3 py Ryd( 3p) 0.00310 1.36638 39 N 3 pz Val( 2p) 1.51804 -0.31332 40 N 3 pz Ryd( 3p) 0.00152 0.77786 41 N 3 dxy Ryd( 3d) 0.00089 2.25774 42 N 3 dxz Ryd( 3d) 0.00059 1.92706 43 N 3 dyz Ryd( 3d) 0.00032 1.73086 44 N 3 dx2y2 Ryd( 3d) 0.00124 2.35497 45 N 3 dz2 Ryd( 3d) 0.00104 2.04936 46 C 4 s Cor( 1s) 2.00000 -10.33477 47 C 4 s Val( 2s) 0.86771 -0.14806 48 C 4 s Ryd( 3s) 0.00157 0.94807 49 C 4 s Ryd( 4s) 0.00011 4.06341 50 C 4 px Val( 2p) 0.88715 -0.05323 51 C 4 px Ryd( 3p) 0.00548 0.93905 52 C 4 py Val( 2p) 1.08427 -0.09132 53 C 4 py Ryd( 3p) 0.00571 1.00943 54 C 4 pz Val( 2p) 0.78110 -0.16787 55 C 4 pz Ryd( 3p) 0.00081 0.63137 56 C 4 dxy Ryd( 3d) 0.00094 2.40254 57 C 4 dxz Ryd( 3d) 0.00149 1.98791 58 C 4 dyz Ryd( 3d) 0.00074 1.89629 59 C 4 dx2y2 Ryd( 3d) 0.00125 2.35730 60 C 4 dz2 Ryd( 3d) 0.00070 2.18361 61 C 5 s Cor( 1s) 2.00000 -10.25064 62 C 5 s Val( 2s) 0.97559 -0.15465 63 C 5 s Ryd( 3s) 0.00081 1.15305 64 C 5 s Ryd( 4s) 0.00005 4.03270 65 C 5 px Val( 2p) 1.09241 -0.07335 66 C 5 px Ryd( 3p) 0.00442 0.74374 67 C 5 py Val( 2p) 1.16012 -0.09910 68 C 5 py Ryd( 3p) 0.00456 1.01300 69 C 5 pz Val( 2p) 1.02767 -0.15677 70 C 5 pz Ryd( 3p) 0.00071 0.60700 71 C 5 dxy Ryd( 3d) 0.00104 2.27446 72 C 5 dxz Ryd( 3d) 0.00053 1.95769 73 C 5 dyz Ryd( 3d) 0.00043 1.80351 74 C 5 dx2y2 Ryd( 3d) 0.00073 2.30878 75 C 5 dz2 Ryd( 3d) 0.00076 2.13326 76 C 6 s Cor( 1s) 2.00000 -10.26597 77 C 6 s Val( 2s) 0.98576 -0.16924 78 C 6 s Ryd( 3s) 0.00107 1.01018 79 C 6 s Ryd( 4s) 0.00008 4.19018 80 C 6 px Val( 2p) 1.10514 -0.06948 81 C 6 px Ryd( 3p) 0.00401 0.72283 82 C 6 py Val( 2p) 1.12834 -0.09654 83 C 6 py Ryd( 3p) 0.00506 0.93430 84 C 6 pz Val( 2p) 0.85079 -0.14945 85 C 6 pz Ryd( 3p) 0.00237 0.58925 86 C 6 dxy Ryd( 3d) 0.00106 2.23280 87 C 6 dxz Ryd( 3d) 0.00086 1.92854 88 C 6 dyz Ryd( 3d) 0.00021 1.83713 89 C 6 dx2y2 Ryd( 3d) 0.00096 2.26031 90 C 6 dz2 Ryd( 3d) 0.00078 2.09395 91 C 7 s Cor( 1s) 1.99999 -10.29410 92 C 7 s Val( 2s) 1.05765 -0.26268 93 C 7 s Ryd( 3s) 0.00195 1.30296 94 C 7 s Ryd( 4s) 0.00002 4.23068 95 C 7 px Val( 2p) 1.06456 -0.17205 96 C 7 px Ryd( 3p) 0.00456 0.66664 97 C 7 py Val( 2p) 1.06884 -0.12664 98 C 7 py Ryd( 3p) 0.00560 0.64794 99 C 7 pz Val( 2p) 1.14804 -0.18485 100 C 7 pz Ryd( 3p) 0.00200 0.75482 101 C 7 dxy Ryd( 3d) 0.00110 2.22370 102 C 7 dxz Ryd( 3d) 0.00154 1.97548 103 C 7 dyz Ryd( 3d) 0.00090 1.83871 104 C 7 dx2y2 Ryd( 3d) 0.00072 2.01284 105 C 7 dz2 Ryd( 3d) 0.00123 2.09535 106 C 8 s Cor( 1s) 2.00000 -10.26674 107 C 8 s Val( 2s) 0.98780 -0.17074 108 C 8 s Ryd( 3s) 0.00104 1.01409 109 C 8 s Ryd( 4s) 0.00008 4.19416 110 C 8 px Val( 2p) 1.05979 -0.05940 111 C 8 px Ryd( 3p) 0.00371 0.66711 112 C 8 py Val( 2p) 1.16441 -0.10287 113 C 8 py Ryd( 3p) 0.00494 0.98294 114 C 8 pz Val( 2p) 0.84759 -0.15133 115 C 8 pz Ryd( 3p) 0.00254 0.60402 116 C 8 dxy Ryd( 3d) 0.00105 2.24127 117 C 8 dxz Ryd( 3d) 0.00080 1.95360 118 C 8 dyz Ryd( 3d) 0.00026 1.81352 119 C 8 dx2y2 Ryd( 3d) 0.00098 2.26794 120 C 8 dz2 Ryd( 3d) 0.00079 2.08094 121 C 9 s Cor( 1s) 2.00000 -10.24456 122 C 9 s Val( 2s) 0.97790 -0.14724 123 C 9 s Ryd( 3s) 0.00083 1.13489 124 C 9 s Ryd( 4s) 0.00005 4.05311 125 C 9 px Val( 2p) 1.13677 -0.07844 126 C 9 px Ryd( 3p) 0.00453 0.88145 127 C 9 py Val( 2p) 1.14168 -0.08456 128 C 9 py Ryd( 3p) 0.00465 0.96377 129 C 9 pz Val( 2p) 1.00824 -0.14909 130 C 9 pz Ryd( 3p) 0.00080 0.60196 131 C 9 dxy Ryd( 3d) 0.00095 2.27412 132 C 9 dxz Ryd( 3d) 0.00059 1.94402 133 C 9 dyz Ryd( 3d) 0.00040 1.84020 134 C 9 dx2y2 Ryd( 3d) 0.00087 2.33668 135 C 9 dz2 Ryd( 3d) 0.00070 2.14432 136 H 10 s Val( 1s) 0.69787 0.11531 137 H 10 s Ryd( 2s) 0.00155 0.64218 138 H 11 s Val( 1s) 0.71269 0.09780 139 H 11 s Ryd( 2s) 0.00091 0.55932 140 Br 12 s Cor( 1s) 2.00000 -475.34059 141 Br 12 s Cor( 2s) 2.00000 -50.66243 142 Br 12 s Cor( 3s) 1.99990 -27.39946 143 Br 12 s Val( 4s) 1.90715 -0.75618 144 Br 12 s Ryd( 5s) 0.00152 0.45003 145 Br 12 s Ryd( 6s) 0.00003 2.66176 146 Br 12 s Ryd( 8s) 0.00000 42.63710 147 Br 12 s Ryd( 7s) 0.00000 37.94569 148 Br 12 px Cor( 3p) 2.00000 -23.03677 149 Br 12 px Cor( 2p) 1.99998 -39.93714 150 Br 12 px Val( 4p) 1.50113 -0.28350 151 Br 12 px Ryd( 5p) 0.00151 0.56528 152 Br 12 py Cor( 3p) 2.00000 -23.03032 153 Br 12 py Cor( 2p) 1.99999 -39.93433 154 Br 12 py Val( 4p) 1.93992 -0.30571 155 Br 12 py Ryd( 5p) 0.00066 0.54597 156 Br 12 pz Cor( 3p) 2.00000 -23.03535 157 Br 12 pz Cor( 2p) 1.99999 -39.93653 158 Br 12 pz Val( 4p) 1.58568 -0.28479 159 Br 12 pz Ryd( 5p) 0.00146 0.52363 160 Br 12 dxy Cor( 3d) 2.00000 -2.67030 161 Br 12 dxy Ryd( 4d) 0.00120 0.58552 162 Br 12 dxz Cor( 3d) 1.99999 -2.67490 163 Br 12 dxz Ryd( 4d) 0.00335 0.76966 164 Br 12 dyz Cor( 3d) 2.00000 -2.66901 165 Br 12 dyz Ryd( 4d) 0.00066 0.56597 166 Br 12 dx2y2 Cor( 3d) 2.00000 -2.67031 167 Br 12 dx2y2 Ryd( 4d) 0.00113 0.63740 168 Br 12 dz2 Cor( 3d) 2.00000 -2.67245 169 Br 12 dz2 Ryd( 4d) 0.00096 0.69407 170 H 13 s Val( 1s) 0.65523 0.10086 171 H 13 s Ryd( 2s) 0.00129 0.58135 172 H 14 s Val( 1s) 0.71126 0.09786 173 H 14 s Ryd( 2s) 0.00089 0.55779 174 H 15 s Val( 1s) 0.71465 0.08862 175 H 15 s Ryd( 2s) 0.00076 0.57310 176 H 16 s Val( 1s) 0.53081 0.11562 177 H 16 s Ryd( 2s) 0.00166 0.63046 178 O 17 s Cor( 1s) 2.00000 -19.18497 179 O 17 s Val( 2s) 1.69742 -0.70878 180 O 17 s Ryd( 3s) 0.00066 1.94462 181 O 17 s Ryd( 4s) 0.00005 3.55467 182 O 17 px Val( 2p) 1.83148 -0.29782 183 O 17 px Ryd( 3p) 0.00187 1.22383 184 O 17 py Val( 2p) 1.59518 -0.32648 185 O 17 py Ryd( 3p) 0.00036 1.27300 186 O 17 pz Val( 2p) 1.40919 -0.28646 187 O 17 pz Ryd( 3p) 0.00044 1.00549 188 O 17 dxy Ryd( 3d) 0.00376 2.09663 189 O 17 dxz Ryd( 3d) 0.00013 1.80031 190 O 17 dyz Ryd( 3d) 0.00407 2.00288 191 O 17 dx2y2 Ryd( 3d) 0.00410 2.35723 192 O 17 dz2 Ryd( 3d) 0.00143 1.99512 193 H 18 s Val( 1s) 0.71805 0.10141 194 H 18 s Ryd( 2s) 0.00075 0.63518 195 H 19 s Val( 1s) 0.71798 0.08386 196 H 19 s Ryd( 2s) 0.00050 0.64373 197 H 20 s Val( 1s) 0.71748 0.08389 198 H 20 s Ryd( 2s) 0.00050 0.64366 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.79075 1.99999 4.78280 0.00796 6.79075 C 2 0.74157 2.00000 3.22015 0.03828 5.25843 N 3 -0.56091 2.00000 5.54949 0.01142 7.56091 C 4 0.36100 2.00000 3.62022 0.01879 5.63900 C 5 -0.26983 2.00000 4.25579 0.01405 6.26983 C 6 -0.08647 2.00000 4.07003 0.01645 6.08647 C 7 -0.35872 1.99999 4.33910 0.01963 6.35872 C 8 -0.07578 2.00000 4.05959 0.01619 6.07578 C 9 -0.27894 2.00000 4.26459 0.01435 6.27894 H 10 0.30058 0.00000 0.69787 0.00155 0.69942 H 11 0.28640 0.00000 0.71269 0.00091 0.71360 Br 12 0.05380 27.99984 6.93388 0.01248 34.94620 H 13 0.34348 0.00000 0.65523 0.00129 0.65652 H 14 0.28785 0.00000 0.71126 0.00089 0.71215 H 15 0.28460 0.00000 0.71465 0.00076 0.71540 H 16 0.46753 0.00000 0.53081 0.00166 0.53247 O 17 -0.55014 2.00000 6.53326 0.01688 8.55014 H 18 0.28120 0.00000 0.71805 0.00075 0.71880 H 19 0.28152 0.00000 0.71798 0.00050 0.71848 H 20 0.28202 0.00000 0.71748 0.00050 0.71798 ==================================================================== * Total * 1.00000 47.99980 57.80491 0.19529 106.00000 Natural Population --------------------------------------------------------- Core 47.99980 ( 99.9996% of 48) Valence 57.80491 ( 99.6636% of 58) Natural Minimal Basis 105.80471 ( 99.8158% of 106) Natural Rydberg Basis 0.19529 ( 0.1842% of 106) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.64) C 2 [core]2s( 0.81)2p( 2.41)3p( 0.02)3d( 0.01) N 3 [core]2s( 1.27)2p( 4.27)3p( 0.01) C 4 [core]2s( 0.87)2p( 2.75)3p( 0.01)3d( 0.01) C 5 [core]2s( 0.98)2p( 3.28)3p( 0.01) C 6 [core]2s( 0.99)2p( 3.08)3p( 0.01) C 7 [core]2s( 1.06)2p( 3.28)3p( 0.01)3d( 0.01) C 8 [core]2s( 0.99)2p( 3.07)3p( 0.01) C 9 [core]2s( 0.98)2p( 3.29)3p( 0.01) H 10 1s( 0.70) H 11 1s( 0.71) Br 12 [core]4s( 1.91)4p( 5.03)4d( 0.01) H 13 1s( 0.66) H 14 1s( 0.71) H 15 1s( 0.71) H 16 1s( 0.53) O 17 [core]2s( 1.70)2p( 4.84)3d( 0.01) H 18 1s( 0.72) H 19 1s( 0.72) H 20 1s( 0.72) 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 1.90 102.84263 3.15737 24 21 0 8 4 5 2 2 1.88 103.19385 2.80615 24 22 0 7 3 5 3 2 1.85 103.19716 2.80284 24 22 0 7 2 5 4 2 1.77 103.95682 2.04318 24 23 0 6 1 4 5 2 1.75 104.70856 1.29144 24 24 0 5 0 3 6 2 1.67 104.70856 1.29144 24 24 0 5 0 3 7 2 1.52 104.35732 1.64268 24 23 0 6 0 3 8 2 1.50 104.35732 1.64268 24 23 0 6 0 3 9 2 1.75 104.70856 1.29144 24 24 0 5 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 47.99980 (100.000% of 48) Valence Lewis 56.70876 ( 97.774% of 58) ================== ============================= Total Lewis 104.70856 ( 98.782% of 106) ----------------------------------------------------- Valence non-Lewis 1.16788 ( 1.102% of 106) Rydberg non-Lewis 0.12355 ( 0.117% of 106) ================== ============================= Total non-Lewis 1.29144 ( 1.218% of 106) ------------------------------------------------------- (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) C 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. (2.00000) CR ( 1) N 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 4 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 5 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 6 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. (1.99999) 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 8. (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 9. (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 10. (2.00000) CR ( 1)Br 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 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 12 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. (1.99990) CR ( 3)Br 12 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 12 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. (1.99998) CR ( 5)Br 12 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 12 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. (1.99999) CR ( 7)Br 12 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 12 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 12 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 12 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. (1.99999) CR (11)Br 12 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. (2.00000) CR (12)Br 12 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. (2.00000) CR (13)Br 12 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. (2.00000) CR (14)Br 12 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. (2.00000) CR ( 1) O 17 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 25. (1.99647) LP ( 1)Br 12 s( 78.19%)p 0.28( 21.81%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.8842 0.0064 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0567 -0.0067 0.0000 0.0000 0.0487 0.0009 0.0000 0.0000 0.4609 0.0005 0.0000 0.0006 0.0000 -0.0010 0.0000 0.0008 0.0000 -0.0030 0.0000 0.0051 26. (1.98070) LP ( 2)Br 12 s( 13.11%)p 6.63( 86.87%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.3621 -0.0011 0.0005 -0.0001 -0.0001 0.0000 0.0000 -0.7009 0.0074 0.0000 0.0000 0.0448 -0.0004 0.0000 0.0000 -0.6127 0.0074 0.0000 -0.0022 0.0000 0.0015 0.0000 -0.0011 0.0000 0.0077 0.0000 -0.0106 27. (1.96722) LP ( 3)Br 12 s( 0.01%)p99.99( 99.96%)d 2.69( 0.03%) 0.0000 0.0000 0.0000 0.0108 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1457 0.0016 0.0000 0.0000 -0.9839 0.0108 0.0000 0.0000 0.1011 -0.0011 0.0000 0.0121 0.0000 -0.0029 0.0000 -0.0115 0.0000 0.0048 0.0000 0.0021 28. (1.97421) LP ( 1) O 17 s( 57.59%)p 0.74( 42.35%)d 0.00( 0.05%) 0.0000 0.7589 0.0082 0.0012 0.0851 0.0010 -0.6357 -0.0004 0.1102 0.0003 0.0037 -0.0010 0.0064 0.0184 0.0114 29. (1.85850) LP ( 2) O 17 s( 0.01%)p 1.00( 99.79%)d 0.00( 0.20%) 0.0000 0.0072 -0.0068 0.0006 -0.9701 -0.0118 -0.1531 -0.0021 -0.1823 -0.0023 -0.0426 0.0072 -0.0072 0.0089 0.0036 30. (1.98842) BD ( 1) C 1- C 2 ( 49.50%) 0.7036* C 1 s( 25.97%)p 2.85( 73.95%)d 0.00( 0.08%) 0.0000 0.5095 -0.0069 -0.0026 0.7498 0.0079 -0.3635 -0.0104 0.2121 0.0032 -0.0174 0.0105 -0.0044 0.0163 -0.0107 ( 50.50%) 0.7106* C 2 s( 39.23%)p 1.55( 60.71%)d 0.00( 0.05%) 0.0000 0.6258 0.0269 -0.0040 -0.6852 0.0096 0.3165 -0.0246 -0.1916 0.0058 -0.0192 0.0068 -0.0047 0.0073 -0.0053 31. (1.98438) BD ( 1) C 1- H 18 ( 63.91%) 0.7995* C 1 s( 25.32%)p 2.95( 74.60%)d 0.00( 0.07%) 0.0000 0.5032 -0.0014 0.0004 -0.6210 -0.0041 -0.5989 0.0143 -0.0376 -0.0030 0.0223 0.0011 0.0000 -0.0044 -0.0147 ( 36.09%) 0.6007* H 18 s(100.00%) 1.0000 0.0004 32. (1.96876) BD ( 1) C 1- H 19 ( 63.69%) 0.7981* C 1 s( 24.37%)p 3.10( 75.55%)d 0.00( 0.08%) 0.0000 0.4936 0.0024 0.0009 -0.2128 -0.0173 0.5980 -0.0016 0.5935 -0.0062 -0.0054 -0.0027 0.0242 -0.0110 0.0083 ( 36.31%) 0.6026* H 19 s(100.00%) 1.0000 0.0005 33. (1.96825) BD ( 1) C 1- H 20 ( 63.71%) 0.7982* C 1 s( 24.32%)p 3.11( 75.60%)d 0.00( 0.08%) 0.0000 0.4932 0.0024 0.0009 0.0725 -0.0183 0.3875 -0.0007 -0.7747 -0.0009 0.0030 -0.0100 -0.0193 -0.0029 0.0180 ( 36.29%) 0.6024* H 20 s(100.00%) 1.0000 0.0005 34. (1.98954) BD ( 1) C 2- N 3 ( 35.02%) 0.5918* C 2 s( 27.67%)p 2.61( 72.18%)d 0.01( 0.15%) 0.0000 0.5260 -0.0053 0.0064 0.6867 0.0082 0.4944 0.0161 0.0738 -0.0010 0.0339 0.0029 0.0040 0.0072 -0.0169 ( 64.98%) 0.8061* N 3 s( 34.08%)p 1.93( 65.87%)d 0.00( 0.05%) 0.0000 0.5837 0.0015 -0.0009 -0.5920 -0.0017 -0.5528 0.0130 -0.0500 -0.0024 0.0179 0.0031 -0.0001 0.0006 -0.0146 35. (1.99611) BD ( 1) C 2- O 17 ( 33.94%) 0.5826* C 2 s( 33.06%)p 2.02( 66.78%)d 0.01( 0.17%) 0.0000 0.5736 -0.0392 0.0027 0.1185 -0.0005 -0.7934 -0.0621 0.1428 0.0087 -0.0142 0.0007 -0.0119 -0.0333 -0.0143 ( 66.06%) 0.8128* O 17 s( 42.38%)p 1.35( 57.28%)d 0.01( 0.34%) 0.0000 0.6508 -0.0143 -0.0023 -0.0887 0.0014 0.7412 -0.0106 -0.1240 0.0018 -0.0109 0.0010 -0.0160 -0.0490 -0.0252 36. (1.98064) BD ( 2) C 2- O 17 ( 32.36%) 0.5688* C 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0011 -0.0003 0.0001 0.2055 -0.0056 -0.1424 0.0037 -0.9666 0.0280 -0.0112 -0.0089 0.0442 -0.0045 -0.0154 ( 67.64%) 0.8225* O 17 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0014 -0.0001 0.0000 0.2037 -0.0025 -0.1388 0.0017 -0.9675 0.0115 0.0117 0.0031 -0.0510 0.0064 0.0148 37. (1.98926) BD ( 1) N 3- C 4 ( 61.36%) 0.7833* N 3 s( 39.10%)p 1.56( 60.81%)d 0.00( 0.08%) 0.0000 0.6252 -0.0119 -0.0019 0.7406 0.0038 -0.1500 0.0051 0.1925 0.0002 -0.0073 0.0126 -0.0034 0.0195 -0.0156 ( 38.64%) 0.6216* C 4 s( 30.27%)p 2.30( 69.62%)d 0.00( 0.10%) 0.0000 0.5493 -0.0313 -0.0005 -0.8036 -0.0275 0.0991 0.0111 -0.1993 -0.0082 -0.0071 0.0132 -0.0022 0.0246 -0.0145 38. (1.88029) BD ( 2) N 3- C 4 ( 75.99%) 0.8717* N 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0014 -0.0002 0.0000 0.2197 0.0021 -0.1465 -0.0014 -0.9643 -0.0091 -0.0032 -0.0114 0.0054 0.0020 -0.0067 ( 24.01%) 0.4900* C 4 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 -0.0004 0.0001 0.0001 0.2211 0.0053 -0.1423 -0.0036 -0.9633 -0.0237 0.0087 0.0415 -0.0064 -0.0089 0.0197 39. (1.98292) BD ( 1) N 3- H 16 ( 73.76%) 0.8588* N 3 s( 26.73%)p 2.74( 73.19%)d 0.00( 0.08%) 0.0000 0.5170 0.0052 0.0031 -0.2280 -0.0079 0.8060 -0.0033 -0.1736 -0.0016 -0.0080 0.0043 -0.0093 -0.0184 -0.0171 ( 26.24%) 0.5123* H 16 s(100.00%) 1.0000 0.0059 40. (1.97581) BD ( 1) C 4- C 5 ( 51.82%) 0.7198* C 4 s( 34.15%)p 1.93( 65.80%)d 0.00( 0.05%) 0.0000 0.5843 0.0080 0.0005 0.4775 -0.0251 0.6551 -0.0047 0.0126 -0.0048 0.0162 0.0004 -0.0009 -0.0093 -0.0121 ( 48.18%) 0.6942* C 5 s( 31.88%)p 2.13( 68.04%)d 0.00( 0.08%) 0.0000 0.5646 -0.0064 -0.0010 -0.5011 -0.0218 -0.6545 0.0068 -0.0179 -0.0057 0.0211 0.0019 -0.0007 -0.0082 -0.0172 41. (1.97602) BD ( 1) C 4- C 9 ( 52.01%) 0.7212* C 4 s( 35.46%)p 1.82( 64.50%)d 0.00( 0.04%) 0.0000 0.5953 0.0114 -0.0002 0.2741 -0.0179 -0.7350 0.0087 0.1712 -0.0052 -0.0097 0.0025 -0.0069 -0.0139 -0.0101 ( 47.99%) 0.6928* C 9 s( 31.25%)p 2.20( 68.67%)d 0.00( 0.08%) 0.0000 0.5590 -0.0070 -0.0008 -0.3284 -0.0228 0.7386 -0.0020 -0.1808 -0.0047 -0.0137 0.0047 -0.0098 -0.0168 -0.0153 42. (1.98185) BD ( 1) C 5- C 6 ( 50.47%) 0.7104* C 5 s( 37.53%)p 1.66( 62.40%)d 0.00( 0.07%) 0.0000 0.6124 -0.0146 -0.0004 0.7694 0.0207 -0.0656 0.0296 0.1628 0.0006 -0.0076 0.0102 -0.0025 0.0176 -0.0136 ( 49.53%) 0.7038* C 6 s( 37.40%)p 1.67( 62.53%)d 0.00( 0.07%) 0.0000 0.6113 -0.0144 -0.0029 -0.7623 -0.0161 0.0709 0.0365 -0.1936 -0.0088 -0.0001 0.0111 -0.0008 0.0209 -0.0137 43. (1.77676) BD ( 2) C 5- C 6 ( 55.29%) 0.7436* C 5 s( 0.01%)p99.99( 99.93%)d 5.77( 0.06%) 0.0000 0.0104 -0.0001 -0.0001 -0.2018 0.0017 0.1371 0.0002 0.9694 -0.0056 0.0057 0.0166 -0.0147 -0.0014 0.0102 ( 44.71%) 0.6687* C 6 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0085 -0.0027 0.0004 -0.2255 0.0039 0.1364 -0.0030 0.9641 -0.0102 -0.0023 -0.0270 -0.0063 0.0071 -0.0095 44. (1.97814) BD ( 1) C 5- H 15 ( 64.27%) 0.8017* C 5 s( 30.51%)p 2.28( 69.42%)d 0.00( 0.07%) 0.0000 0.5521 0.0164 0.0011 -0.3383 0.0193 0.7393 -0.0093 -0.1809 0.0057 -0.0150 0.0054 -0.0089 -0.0121 -0.0138 ( 35.73%) 0.5978* H 15 s(100.00%) 1.0000 0.0020 45. (1.98365) BD ( 1) C 6- C 7 ( 48.43%) 0.6959* C 6 s( 32.18%)p 2.10( 67.74%)d 0.00( 0.07%) 0.0000 0.5673 -0.0051 -0.0006 0.3419 0.0299 -0.7266 0.0085 0.1777 0.0081 -0.0132 0.0040 -0.0088 -0.0154 -0.0149 ( 51.57%) 0.7181* C 7 s( 30.45%)p 2.28( 69.49%)d 0.00( 0.07%) 0.0000 0.5516 -0.0154 -0.0006 -0.3279 0.0089 0.7349 0.0258 -0.2156 0.0079 -0.0152 0.0062 -0.0113 -0.0119 -0.0114 46. (1.98006) BD ( 1) C 6- H 14 ( 64.43%) 0.8027* C 6 s( 30.33%)p 2.29( 69.59%)d 0.00( 0.07%) 0.0000 0.5506 0.0145 0.0029 0.4989 -0.0152 0.6681 -0.0110 0.0174 -0.0013 0.0214 0.0015 0.0001 -0.0062 -0.0157 ( 35.57%) 0.5964* H 14 s(100.00%) 1.0000 0.0022 47. (1.98441) BD ( 1) C 7- C 8 ( 51.62%) 0.7185* C 7 s( 30.43%)p 2.28( 69.50%)d 0.00( 0.07%) 0.0000 0.5514 -0.0155 -0.0005 -0.5099 0.0022 -0.6567 -0.0248 -0.0538 0.0137 0.0208 0.0038 0.0028 -0.0040 -0.0142 ( 48.38%) 0.6956* C 8 s( 32.27%)p 2.10( 67.66%)d 0.00( 0.07%) 0.0000 0.5680 -0.0060 -0.0005 0.5144 0.0267 0.6408 -0.0128 0.0179 0.0105 0.0202 0.0009 -0.0010 -0.0074 -0.0162 48. (1.92013) BD ( 1) C 7-Br 12 ( 49.16%) 0.7011* C 7 s( 13.42%)p 6.44( 86.48%)d 0.01( 0.10%) 0.0000 0.3646 0.0363 -0.0002 0.6655 -0.0109 -0.1602 0.0048 -0.6289 0.0260 -0.0063 -0.0263 0.0067 0.0113 0.0080 ( 50.84%) 0.7131*Br 12 s( 8.79%)p10.33( 90.75%)d 0.05( 0.46%) 0.0000 0.0000 0.0000 -0.2941 0.0371 -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.6930 -0.0314 0.0000 0.0000 0.1642 0.0081 0.0000 0.0000 0.6310 0.0329 0.0000 -0.0143 0.0000 -0.0576 0.0000 0.0135 0.0000 0.0275 0.0000 0.0112 49. (1.94854) BD ( 1) C 7- H 13 ( 66.95%) 0.8182* C 7 s( 25.83%)p 2.87( 74.09%)d 0.00( 0.08%) 0.0000 0.5083 0.0037 0.0011 0.4320 -0.0039 0.0299 0.0005 0.7439 -0.0025 0.0011 0.0210 0.0012 0.0052 0.0171 ( 33.05%) 0.5749* H 13 s(100.00%) 1.0000 0.0041 50. (1.98125) BD ( 1) C 8- C 9 ( 49.63%) 0.7045* C 8 s( 37.52%)p 1.66( 62.41%)d 0.00( 0.07%) 0.0000 0.6124 -0.0131 -0.0032 -0.7618 -0.0232 0.0744 -0.0318 -0.1916 -0.0006 -0.0072 0.0116 -0.0026 0.0193 -0.0131 ( 50.37%) 0.7097* C 9 s( 37.05%)p 1.70( 62.89%)d 0.00( 0.07%) 0.0000 0.6085 -0.0152 0.0000 0.7704 0.0142 -0.0764 -0.0331 0.1679 0.0083 0.0015 0.0095 -0.0009 0.0200 -0.0139 51. (1.75891) BD ( 2) C 8- C 9 ( 44.62%) 0.6680* C 8 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0071 -0.0026 0.0004 -0.2224 0.0044 0.1453 -0.0004 0.9635 -0.0107 -0.0066 -0.0242 0.0096 0.0039 -0.0127 ( 55.38%) 0.7442* C 9 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0083 -0.0002 -0.0001 -0.2037 0.0016 0.1402 -0.0017 0.9685 -0.0052 0.0003 0.0209 0.0137 -0.0063 0.0045 52. (1.98016) BD ( 1) C 8- H 11 ( 64.36%) 0.8023* C 8 s( 30.13%)p 2.32( 69.80%)d 0.00( 0.08%) 0.0000 0.5487 0.0141 0.0030 0.3217 -0.0124 -0.7487 0.0129 0.1831 -0.0041 -0.0156 0.0047 -0.0095 -0.0144 -0.0139 ( 35.64%) 0.5970* H 11 s(100.00%) 1.0000 0.0023 53. (1.97741) BD ( 1) C 9- H 10 ( 65.31%) 0.8082* C 9 s( 31.64%)p 2.16( 68.29%)d 0.00( 0.06%) 0.0000 0.5623 0.0169 0.0006 -0.5052 0.0177 -0.6535 0.0086 -0.0165 0.0027 0.0194 0.0022 -0.0001 -0.0042 -0.0150 ( 34.69%) 0.5890* H 10 s(100.00%) 1.0000 0.0044 ---------------- non-Lewis ---------------------------------------------------- 54. (0.04497) BD*( 1) C 1- C 2 ( 50.50%) 0.7106* C 1 s( 25.97%)p 2.85( 73.95%)d 0.00( 0.08%) 0.0000 -0.5095 0.0069 0.0026 -0.7498 -0.0079 0.3635 0.0104 -0.2121 -0.0032 0.0174 -0.0105 0.0044 -0.0163 0.0107 ( 49.50%) -0.7036* C 2 s( 39.23%)p 1.55( 60.71%)d 0.00( 0.05%) 0.0000 -0.6258 -0.0269 0.0040 0.6852 -0.0096 -0.3165 0.0246 0.1916 -0.0058 0.0192 -0.0068 0.0047 -0.0073 0.0053 55. (0.00311) BD*( 1) C 1- H 18 ( 36.09%) 0.6007* C 1 s( 25.32%)p 2.95( 74.60%)d 0.00( 0.07%) 0.0000 -0.5032 0.0014 -0.0004 0.6210 0.0041 0.5989 -0.0143 0.0376 0.0030 -0.0223 -0.0011 0.0000 0.0044 0.0147 ( 63.91%) -0.7995* H 18 s(100.00%) -1.0000 -0.0004 56. (0.00497) BD*( 1) C 1- H 19 ( 36.31%) 0.6026* C 1 s( 24.37%)p 3.10( 75.55%)d 0.00( 0.08%) 0.0000 -0.4936 -0.0024 -0.0009 0.2128 0.0173 -0.5980 0.0016 -0.5935 0.0062 0.0054 0.0027 -0.0242 0.0110 -0.0083 ( 63.69%) -0.7981* H 19 s(100.00%) -1.0000 -0.0005 57. (0.00497) BD*( 1) C 1- H 20 ( 36.29%) 0.6024* C 1 s( 24.32%)p 3.11( 75.60%)d 0.00( 0.08%) 0.0000 -0.4932 -0.0024 -0.0009 -0.0725 0.0183 -0.3875 0.0007 0.7747 0.0009 -0.0030 0.0100 0.0193 0.0029 -0.0180 ( 63.71%) -0.7982* H 20 s(100.00%) -1.0000 -0.0005 58. (0.10389) BD*( 1) C 2- N 3 ( 64.98%) 0.8061* C 2 s( 27.67%)p 2.61( 72.18%)d 0.01( 0.15%) 0.0000 0.5260 -0.0053 0.0064 0.6867 0.0082 0.4944 0.0161 0.0738 -0.0010 0.0339 0.0029 0.0040 0.0072 -0.0169 ( 35.02%) -0.5918* N 3 s( 34.08%)p 1.93( 65.87%)d 0.00( 0.05%) 0.0000 0.5837 0.0015 -0.0009 -0.5920 -0.0017 -0.5528 0.0130 -0.0500 -0.0024 0.0179 0.0031 -0.0001 0.0006 -0.0146 59. (0.01334) BD*( 1) C 2- O 17 ( 66.06%) 0.8128* C 2 s( 33.06%)p 2.02( 66.78%)d 0.01( 0.17%) 0.0000 0.5736 -0.0392 0.0027 0.1185 -0.0005 -0.7934 -0.0621 0.1428 0.0087 -0.0142 0.0007 -0.0119 -0.0333 -0.0143 ( 33.94%) -0.5826* O 17 s( 42.38%)p 1.35( 57.28%)d 0.01( 0.34%) 0.0000 0.6508 -0.0143 -0.0023 -0.0887 0.0014 0.7412 -0.0106 -0.1240 0.0018 -0.0109 0.0010 -0.0160 -0.0490 -0.0252 60. (0.16110) BD*( 2) C 2- O 17 ( 67.64%) 0.8225* C 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0011 -0.0003 0.0001 0.2055 -0.0056 -0.1424 0.0037 -0.9666 0.0280 -0.0112 -0.0089 0.0442 -0.0045 -0.0154 ( 32.36%) -0.5688* O 17 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0014 -0.0001 0.0000 0.2037 -0.0025 -0.1388 0.0017 -0.9675 0.0115 0.0117 0.0031 -0.0510 0.0064 0.0148 61. (0.02052) BD*( 1) N 3- C 4 ( 38.64%) 0.6216* N 3 s( 39.10%)p 1.56( 60.81%)d 0.00( 0.08%) 0.0000 -0.6252 0.0119 0.0019 -0.7406 -0.0038 0.1500 -0.0051 -0.1925 -0.0002 0.0073 -0.0126 0.0034 -0.0195 0.0156 ( 61.36%) -0.7833* C 4 s( 30.27%)p 2.30( 69.62%)d 0.00( 0.10%) 0.0000 -0.5493 0.0313 0.0005 0.8036 0.0275 -0.0991 -0.0111 0.1993 0.0082 0.0071 -0.0132 0.0022 -0.0246 0.0145 62. (0.41727) BD*( 2) N 3- C 4 ( 24.01%) 0.4900* N 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0014 -0.0002 0.0000 0.2197 0.0021 -0.1465 -0.0014 -0.9643 -0.0091 -0.0032 -0.0114 0.0054 0.0020 -0.0067 ( 75.99%) -0.8717* C 4 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 -0.0004 0.0001 0.0001 0.2211 0.0053 -0.1423 -0.0036 -0.9633 -0.0237 0.0087 0.0415 -0.0064 -0.0089 0.0197 63. (0.01415) BD*( 1) N 3- H 16 ( 26.24%) 0.5123* N 3 s( 26.73%)p 2.74( 73.19%)d 0.00( 0.08%) 0.0000 -0.5170 -0.0052 -0.0031 0.2280 0.0079 -0.8060 0.0033 0.1736 0.0016 0.0080 -0.0043 0.0093 0.0184 0.0171 ( 73.76%) -0.8588* H 16 s(100.00%) -1.0000 -0.0059 64. (0.02094) BD*( 1) C 4- C 5 ( 48.18%) 0.6942* C 4 s( 34.15%)p 1.93( 65.80%)d 0.00( 0.05%) 0.0000 -0.5843 -0.0080 -0.0005 -0.4775 0.0251 -0.6551 0.0047 -0.0126 0.0048 -0.0162 -0.0004 0.0009 0.0093 0.0121 ( 51.82%) -0.7198* C 5 s( 31.88%)p 2.13( 68.04%)d 0.00( 0.08%) 0.0000 -0.5646 0.0064 0.0010 0.5011 0.0218 0.6545 -0.0068 0.0179 0.0057 -0.0211 -0.0019 0.0007 0.0082 0.0172 65. (0.02445) BD*( 1) C 4- C 9 ( 47.99%) 0.6928* C 4 s( 35.46%)p 1.82( 64.50%)d 0.00( 0.04%) 0.0000 0.5953 0.0114 -0.0002 0.2741 -0.0179 -0.7350 0.0087 0.1712 -0.0052 -0.0097 0.0025 -0.0069 -0.0139 -0.0101 ( 52.01%) -0.7212* C 9 s( 31.25%)p 2.20( 68.67%)d 0.00( 0.08%) 0.0000 0.5590 -0.0070 -0.0008 -0.3284 -0.0228 0.7386 -0.0020 -0.1808 -0.0047 -0.0137 0.0047 -0.0098 -0.0168 -0.0153 66. (0.01112) BD*( 1) C 5- C 6 ( 49.53%) 0.7038* C 5 s( 37.53%)p 1.66( 62.40%)d 0.00( 0.07%) 0.0000 -0.6124 0.0146 0.0004 -0.7694 -0.0207 0.0656 -0.0296 -0.1628 -0.0006 0.0076 -0.0102 0.0025 -0.0176 0.0136 ( 50.47%) -0.7104* C 6 s( 37.40%)p 1.67( 62.53%)d 0.00( 0.07%) 0.0000 -0.6113 0.0144 0.0029 0.7623 0.0161 -0.0709 -0.0365 0.1936 0.0088 0.0001 -0.0111 0.0008 -0.0209 0.0137 67. (0.07786) BD*( 2) C 5- C 6 ( 44.71%) 0.6687* C 5 s( 0.01%)p99.99( 99.93%)d 5.77( 0.06%) 0.0000 0.0104 -0.0001 -0.0001 -0.2018 0.0017 0.1371 0.0002 0.9694 -0.0056 0.0057 0.0166 -0.0147 -0.0014 0.0102 ( 55.29%) -0.7436* C 6 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0085 -0.0027 0.0004 -0.2255 0.0039 0.1364 -0.0030 0.9641 -0.0102 -0.0023 -0.0270 -0.0063 0.0071 -0.0095 68. (0.01213) BD*( 1) C 5- H 15 ( 35.73%) 0.5978* C 5 s( 30.51%)p 2.28( 69.42%)d 0.00( 0.07%) 0.0000 -0.5521 -0.0164 -0.0011 0.3383 -0.0193 -0.7393 0.0093 0.1809 -0.0057 0.0150 -0.0054 0.0089 0.0121 0.0138 ( 64.27%) -0.8017* H 15 s(100.00%) -1.0000 -0.0020 69. (0.02165) BD*( 1) C 6- C 7 ( 51.57%) 0.7181* C 6 s( 32.18%)p 2.10( 67.74%)d 0.00( 0.07%) 0.0000 0.5673 -0.0051 -0.0006 0.3419 0.0299 -0.7266 0.0085 0.1777 0.0081 -0.0132 0.0040 -0.0088 -0.0154 -0.0149 ( 48.43%) -0.6959* C 7 s( 30.45%)p 2.28( 69.49%)d 0.00( 0.07%) 0.0000 0.5516 -0.0154 -0.0006 -0.3279 0.0089 0.7349 0.0258 -0.2156 0.0079 -0.0152 0.0062 -0.0113 -0.0119 -0.0114 70. (0.01087) BD*( 1) C 6- H 14 ( 35.57%) 0.5964* C 6 s( 30.33%)p 2.29( 69.59%)d 0.00( 0.07%) 0.0000 -0.5506 -0.0145 -0.0029 -0.4989 0.0152 -0.6681 0.0110 -0.0174 0.0013 -0.0214 -0.0015 -0.0001 0.0062 0.0157 ( 64.43%) -0.8027* H 14 s(100.00%) -1.0000 -0.0022 71. (0.02199) BD*( 1) C 7- C 8 ( 48.38%) 0.6956* C 7 s( 30.43%)p 2.28( 69.50%)d 0.00( 0.07%) 0.0000 -0.5514 0.0155 0.0005 0.5099 -0.0022 0.6567 0.0248 0.0538 -0.0137 -0.0208 -0.0038 -0.0028 0.0040 0.0142 ( 51.62%) -0.7185* C 8 s( 32.27%)p 2.10( 67.66%)d 0.00( 0.07%) 0.0000 -0.5680 0.0060 0.0005 -0.5144 -0.0267 -0.6408 0.0128 -0.0179 -0.0105 -0.0202 -0.0009 0.0010 0.0074 0.0162 72. (0.04573) BD*( 1) C 7-Br 12 ( 50.84%) 0.7131* C 7 s( 13.42%)p 6.44( 86.48%)d 0.01( 0.10%) 0.0000 0.3646 0.0363 -0.0002 0.6655 -0.0109 -0.1602 0.0048 -0.6289 0.0260 -0.0063 -0.0263 0.0067 0.0113 0.0080 ( 49.16%) -0.7011*Br 12 s( 8.79%)p10.33( 90.75%)d 0.05( 0.46%) 0.0000 0.0000 0.0000 -0.2941 0.0371 -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.6930 -0.0314 0.0000 0.0000 0.1642 0.0081 0.0000 0.0000 0.6310 0.0329 0.0000 -0.0143 0.0000 -0.0576 0.0000 0.0135 0.0000 0.0275 0.0000 0.0112 73. (0.01681) BD*( 1) C 7- H 13 ( 33.05%) 0.5749* C 7 s( 25.83%)p 2.87( 74.09%)d 0.00( 0.08%) 0.0000 -0.5083 -0.0037 -0.0011 -0.4320 0.0039 -0.0299 -0.0005 -0.7439 0.0025 -0.0011 -0.0210 -0.0012 -0.0052 -0.0171 ( 66.95%) -0.8182* H 13 s(100.00%) -1.0000 -0.0041 74. (0.01263) BD*( 1) C 8- C 9 ( 50.37%) 0.7097* C 8 s( 37.52%)p 1.66( 62.41%)d 0.00( 0.07%) 0.0000 0.6124 -0.0131 -0.0032 -0.7618 -0.0232 0.0744 -0.0318 -0.1916 -0.0006 -0.0072 0.0116 -0.0026 0.0193 -0.0131 ( 49.63%) -0.7045* C 9 s( 37.05%)p 1.70( 62.89%)d 0.00( 0.07%) 0.0000 0.6085 -0.0152 0.0000 0.7704 0.0142 -0.0764 -0.0331 0.1679 0.0083 0.0015 0.0095 -0.0009 0.0200 -0.0139 75. (0.07431) BD*( 2) C 8- C 9 ( 55.38%) 0.7442* C 8 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 -0.0071 0.0026 -0.0004 0.2224 -0.0044 -0.1453 0.0004 -0.9635 0.0107 0.0066 0.0242 -0.0096 -0.0039 0.0127 ( 44.62%) -0.6680* C 9 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 -0.0083 0.0002 0.0001 0.2037 -0.0016 -0.1402 0.0017 -0.9685 0.0052 -0.0003 -0.0209 -0.0137 0.0063 -0.0045 76. (0.01089) BD*( 1) C 8- H 11 ( 35.64%) 0.5970* C 8 s( 30.13%)p 2.32( 69.80%)d 0.00( 0.08%) 0.0000 -0.5487 -0.0141 -0.0030 -0.3217 0.0124 0.7487 -0.0129 -0.1831 0.0041 0.0156 -0.0047 0.0095 0.0144 0.0139 ( 64.36%) -0.8023* H 11 s(100.00%) -1.0000 -0.0023 77. (0.01823) BD*( 1) C 9- H 10 ( 34.69%) 0.5890* C 9 s( 31.64%)p 2.16( 68.29%)d 0.00( 0.06%) 0.0000 -0.5623 -0.0169 -0.0006 0.5052 -0.0177 0.6535 -0.0086 0.0165 -0.0027 -0.0194 -0.0022 0.0001 0.0042 0.0150 ( 65.31%) -0.8082* H 10 s(100.00%) -1.0000 -0.0044 78. (0.00178) RY ( 1) C 1 s( 2.02%)p47.01( 94.88%)d 1.53( 3.10%) 0.0000 -0.0068 0.1410 -0.0161 -0.0110 -0.4989 -0.0171 -0.8363 0.0002 0.0108 -0.1565 0.0013 -0.0372 -0.0674 0.0234 79. (0.00056) RY ( 2) C 1 s( 37.73%)p 1.23( 46.23%)d 0.43( 16.04%) 0.0000 -0.0081 0.6139 -0.0186 0.0121 -0.5425 -0.0058 0.3728 0.0035 -0.1696 0.1003 0.0736 0.0687 0.3739 -0.0208 80. (0.00032) RY ( 3) C 1 s( 0.00%)p 1.00( 53.52%)d 0.87( 46.48%) 0.0000 -0.0001 0.0005 0.0010 -0.0034 -0.1524 0.0023 0.1003 0.0164 0.7083 0.1610 0.4097 -0.4358 -0.0285 0.2834 81. (0.00007) RY ( 4) C 1 s( 26.05%)p 1.81( 47.19%)d 1.03( 26.75%) 82. (0.00002) RY ( 5) C 1 s( 15.64%)p 0.31( 4.83%)d 5.09( 79.53%) 83. (0.00002) RY ( 6) C 1 s( 0.10%)p13.86( 1.37%)d99.99( 98.53%) 84. (0.00001) RY ( 7) C 1 s( 40.13%)p 0.02( 0.67%)d 1.48( 59.20%) 85. (0.00001) RY ( 8) C 1 s( 61.89%)p 0.10( 5.94%)d 0.52( 32.17%) 86. (0.00000) RY ( 9) C 1 s( 0.01%)p99.99( 45.19%)d99.99( 54.79%) 87. (0.00000) RY (10) C 1 s( 16.45%)p 0.03( 0.47%)d 5.05( 83.08%) 88. (0.01721) RY ( 1) C 2 s( 13.46%)p 6.42( 86.45%)d 0.01( 0.09%) 0.0000 0.0438 0.3606 0.0516 -0.0102 -0.2071 -0.0563 0.8875 0.0056 -0.1751 0.0040 0.0006 -0.0076 -0.0239 -0.0171 89. (0.00717) RY ( 2) C 2 s( 2.80%)p20.46( 57.31%)d14.24( 39.89%) 0.0000 -0.0010 0.1397 -0.0921 0.0309 -0.7091 0.0215 -0.2331 0.0030 -0.1203 -0.6030 0.0967 -0.1048 0.1075 0.0584 90. (0.00282) RY ( 3) C 2 s( 0.00%)p 1.00( 34.40%)d 1.91( 65.59%) 0.0000 0.0002 0.0036 0.0019 -0.0104 -0.1091 0.0079 0.0854 0.0537 0.5673 -0.1790 0.0541 0.7575 -0.1184 -0.1822 91. (0.00219) RY ( 4) C 2 s( 6.78%)p 6.19( 42.02%)d 7.55( 51.19%) 0.0000 -0.0006 0.2604 -0.0068 0.0316 0.6316 -0.0114 0.0757 0.0073 0.1203 -0.6399 0.1279 -0.1100 0.2613 0.0759 92. (0.00084) RY ( 5) C 2 s( 30.28%)p 0.17( 5.03%)d 2.14( 64.69%) 0.0000 0.0055 0.5295 -0.1496 0.0075 -0.0740 -0.0413 -0.1954 0.0087 0.0695 0.3887 0.0102 0.1478 0.6876 -0.0327 93. (0.00075) RY ( 6) C 2 s( 0.40%)p48.05( 19.07%)d99.99( 80.54%) 0.0000 0.0005 0.0594 -0.0211 0.0027 0.0895 -0.0056 -0.0827 -0.0075 -0.4192 0.0907 0.7843 0.3330 -0.1459 0.2234 94. (0.00043) RY ( 7) C 2 s( 48.72%)p 0.14( 6.63%)d 0.92( 44.64%) 0.0000 -0.0097 0.6550 -0.2410 0.0207 0.0774 0.0076 -0.2372 0.0032 0.0602 0.0559 -0.1782 -0.0633 -0.6333 0.0808 95. (0.00018) RY ( 8) C 2 s( 95.98%)p 0.03( 3.05%)d 0.01( 0.97%) 0.0000 -0.0092 0.2528 0.9465 0.0020 -0.0467 0.0010 -0.1629 -0.0003 0.0416 0.0227 0.0388 -0.0422 -0.0512 -0.0573 96. (0.00010) RY ( 9) C 2 s( 0.19%)p99.99( 46.46%)d99.99( 53.34%) 0.0000 -0.0008 0.0240 0.0370 -0.0019 0.1457 0.0012 -0.1076 0.0106 -0.6570 -0.1731 -0.4548 0.4467 0.0350 -0.3096 97. (0.00000) RY (10) C 2 s( 1.42%)p 0.10( 0.14%)d69.54( 98.44%) 98. (0.00338) RY ( 1) N 3 s( 7.73%)p11.05( 85.42%)d 0.89( 6.85%) 0.0000 0.0111 0.2772 -0.0177 0.0003 0.0777 -0.0169 -0.9115 0.0028 0.1309 -0.1766 -0.0220 -0.0615 -0.1806 0.0203 99. (0.00199) RY ( 2) N 3 s( 22.56%)p 3.14( 70.79%)d 0.29( 6.64%) 0.0000 0.0043 0.4739 -0.0325 0.0042 0.8058 0.0090 0.1827 -0.0006 0.1588 0.2405 -0.0457 0.0685 0.0211 0.0369 100. (0.00161) RY ( 3) N 3 s( 0.00%)p 1.00( 95.48%)d 0.05( 4.52%) 0.0000 0.0004 0.0039 -0.0008 0.0024 -0.2141 -0.0020 0.1212 -0.0119 0.9456 0.0410 0.1438 -0.1167 -0.0195 0.0940 101. (0.00035) RY ( 4) N 3 s( 58.90%)p 0.36( 21.05%)d 0.34( 20.04%) 0.0000 0.0019 0.7674 0.0095 0.0013 -0.4240 0.0001 0.1319 0.0003 -0.1156 -0.1649 0.0657 0.0444 0.3951 0.1041 102. (0.00031) RY ( 5) N 3 s( 0.00%)p 1.00( 0.73%)d99.99( 99.27%) 0.0000 0.0000 0.0054 0.0007 0.0014 0.0120 -0.0013 -0.0103 -0.0074 -0.0837 0.0164 0.8036 0.4914 -0.2538 0.2018 103. (0.00017) RY ( 6) N 3 s( 9.77%)p 1.17( 11.42%)d 8.07( 78.81%) 0.0000 -0.0003 0.3100 0.0397 0.0267 -0.2969 -0.0104 0.1338 0.0074 -0.0855 0.4044 -0.1938 -0.0531 -0.7572 -0.1035 104. (0.00005) RY ( 7) N 3 s( 19.53%)p 0.44( 8.69%)d 3.67( 71.78%) 105. (0.00002) RY ( 8) N 3 s( 0.16%)p24.09( 3.80%)d99.99( 96.04%) 106. (0.00001) RY ( 9) N 3 s( 45.73%)p 0.05( 2.36%)d 1.14( 51.91%) 107. (0.00000) RY (10) N 3 s( 35.70%)p 0.01( 0.40%)d 1.79( 63.90%) 108. (0.00645) RY ( 1) C 4 s( 0.20%)p99.99( 93.54%)d30.96( 6.26%) 0.0000 -0.0088 0.0439 -0.0038 -0.0096 -0.4310 -0.0139 -0.8650 0.0000 0.0337 0.2405 -0.0363 0.0581 0.0072 -0.0025 109. (0.00415) RY ( 2) C 4 s( 3.70%)p23.77( 87.85%)d 2.29( 8.46%) 0.0000 -0.0371 0.1882 -0.0129 -0.0060 -0.8129 0.0014 0.4052 -0.0023 -0.2311 0.0014 -0.0793 -0.0340 -0.2776 0.0083 110. (0.00335) RY ( 3) C 4 s( 0.01%)p 1.00( 17.52%)d 4.71( 82.47%) 0.0000 0.0006 0.0073 -0.0059 0.0115 -0.0778 -0.0074 0.0531 -0.0521 0.4043 -0.1607 -0.7863 0.1109 0.1731 -0.3720 111. (0.00072) RY ( 4) C 4 s( 0.04%)p 1.72( 0.07%)d99.99( 99.89%) 0.0000 0.0005 0.0198 0.0017 -0.0007 0.0006 0.0001 0.0027 -0.0009 0.0259 -0.1839 0.2153 0.9269 -0.1867 -0.1572 112. (0.00070) RY ( 5) C 4 s( 77.16%)p 0.11( 8.61%)d 0.18( 14.23%) 0.0000 0.0202 0.8718 0.1059 -0.0413 0.2547 0.0093 -0.0870 -0.0103 0.1083 -0.0209 -0.1007 -0.0515 -0.3402 0.1157 113. (0.00025) RY ( 6) C 4 s( 40.11%)p 0.09( 3.69%)d 1.40( 56.20%) 0.0000 0.0007 -0.3578 0.5226 -0.0044 0.0615 0.0077 -0.1736 -0.0022 -0.0533 -0.3919 -0.1168 -0.1683 -0.6048 -0.0264 114. (0.00015) RY ( 7) C 4 s( 0.25%)p99.99( 78.76%)d84.55( 20.99%) 0.0000 0.0021 0.0461 0.0188 -0.0039 0.2194 -0.0024 -0.0800 0.0018 -0.8562 0.1235 -0.3892 0.1285 0.0754 -0.1447 115. (0.00013) RY ( 8) C 4 s( 20.38%)p 0.36( 7.39%)d 3.54( 72.23%) 0.0000 0.0027 -0.1148 0.4366 -0.0095 0.0768 -0.0123 0.1984 -0.0009 0.1686 0.8176 -0.0670 0.1290 -0.1688 -0.0654 116. (0.00001) RY ( 9) C 4 s( 56.10%)p 0.05( 2.68%)d 0.73( 41.22%) 117. (0.00001) RY (10) C 4 s( 2.18%)p 0.09( 0.20%)d44.72( 97.61%) 118. (0.00473) RY ( 1) C 5 s( 0.45%)p99.99( 93.87%)d12.57( 5.68%) 0.0000 0.0057 0.0667 -0.0055 0.0069 0.5646 -0.0339 -0.7512 0.0066 0.2332 -0.1854 0.0031 -0.0650 -0.1345 -0.0072 119. (0.00273) RY ( 2) C 5 s( 0.32%)p99.99( 97.09%)d 8.01( 2.59%) 0.0000 -0.0178 0.0460 -0.0283 -0.0261 0.7825 -0.0114 0.5898 -0.0042 0.0992 0.1484 -0.0431 0.0303 -0.0325 -0.0081 120. (0.00052) RY ( 3) C 5 s( 0.22%)p99.99( 65.59%)d99.99( 34.18%) 0.0000 0.0000 0.0465 -0.0081 0.0023 0.1812 -0.0020 -0.1023 -0.0083 -0.7826 -0.0008 0.4563 0.3183 -0.1485 0.1014 121. (0.00021) RY ( 4) C 5 s( 89.52%)p 0.01( 1.19%)d 0.10( 9.29%) 0.0000 0.0067 0.9381 -0.1228 0.0221 -0.1062 -0.0095 -0.0034 0.0062 0.0020 0.1874 -0.1186 -0.0128 -0.2054 0.0364 122. (0.00010) RY ( 5) C 5 s( 1.47%)p16.86( 24.85%)d49.97( 73.67%) 0.0000 0.0007 -0.0563 0.1076 0.0089 -0.1172 0.0025 0.0469 -0.0113 0.4821 0.2724 0.6764 0.0556 -0.3528 0.2781 123. (0.00008) RY ( 6) C 5 s( 18.13%)p 0.23( 4.20%)d 4.28( 77.67%) 124. (0.00003) RY ( 7) C 5 s( 84.82%)p 0.01( 1.18%)d 0.16( 13.99%) 125. (0.00002) RY ( 8) C 5 s( 1.51%)p 4.87( 7.34%)d60.48( 91.15%) 126. (0.00002) RY ( 9) C 5 s( 2.52%)p 1.93( 4.85%)d36.83( 92.64%) 127. (0.00000) RY (10) C 5 s( 1.10%)p 0.03( 0.04%)d90.05( 98.86%) 128. (0.00453) RY ( 1) C 6 s( 0.13%)p99.99( 91.82%)d61.14( 8.05%) 0.0000 -0.0153 0.0292 -0.0151 0.0191 0.4490 0.0315 0.8316 0.0043 0.1539 -0.2519 0.0855 -0.0651 0.0439 0.0596 129. (0.00244) RY ( 2) C 6 s( 0.84%)p99.99( 95.76%)d 4.06( 3.40%) 0.0000 -0.0042 0.0900 -0.0159 0.0047 -0.6475 -0.0140 0.2243 0.0177 0.6983 0.0905 0.1050 -0.0914 -0.0458 0.0660 130. (0.00228) RY ( 3) C 6 s( 6.59%)p13.79( 90.91%)d 0.38( 2.49%) 0.0000 0.0113 0.2565 0.0058 -0.0322 0.5815 0.0156 -0.4403 -0.0027 0.6131 0.0571 0.1292 -0.0469 0.0284 0.0441 131. (0.00060) RY ( 4) C 6 s( 65.36%)p 0.11( 7.24%)d 0.42( 27.40%) 0.0000 -0.0037 0.7909 -0.1675 -0.0198 -0.0553 -0.0081 0.0682 0.0030 -0.2534 0.0644 0.1689 -0.1450 -0.4604 -0.0910 132. (0.00024) RY ( 5) C 6 s( 14.07%)p 0.12( 1.68%)d 5.99( 84.25%) 0.0000 0.0062 0.3643 -0.0889 0.0018 -0.0516 -0.0061 0.0108 -0.0213 0.1163 -0.2669 -0.7940 0.2179 0.2415 -0.1874 133. (0.00011) RY ( 6) C 6 s( 24.21%)p 0.09( 2.16%)d 3.04( 73.62%) 0.0000 0.0019 -0.2355 0.4321 -0.0178 0.0383 0.0175 -0.0696 -0.0122 0.1206 -0.3307 -0.2763 -0.1986 -0.7075 -0.1028 134. (0.00004) RY ( 7) C 6 s( 35.41%)p 0.06( 2.28%)d 1.76( 62.31%) 135. (0.00002) RY ( 8) C 6 s( 15.15%)p 0.17( 2.65%)d 5.43( 82.21%) 136. (0.00001) RY ( 9) C 6 s( 36.89%)p 0.02( 0.90%)d 1.69( 62.21%) 137. (0.00000) RY (10) C 6 s( 1.42%)p 3.40( 4.83%)d65.87( 93.74%) 138. (0.00509) RY ( 1) C 7 s( 0.75%)p99.99( 90.70%)d11.47( 8.55%) 0.0000 -0.0052 0.0853 -0.0123 0.0088 0.9182 -0.0033 -0.0290 0.0030 0.2511 0.0587 -0.0072 0.0062 -0.2586 0.1228 139. (0.00489) RY ( 2) C 7 s( 0.00%)p 1.00( 94.13%)d 0.06( 5.87%) 0.0000 0.0001 0.0007 0.0001 -0.0061 0.0671 -0.0368 0.9587 0.0042 -0.1274 -0.1505 0.0414 0.1746 -0.0443 -0.0434 140. (0.00116) RY ( 3) C 7 s( 16.06%)p 3.96( 63.57%)d 1.27( 20.37%) 0.0000 -0.0112 0.4005 0.0085 -0.0357 -0.2427 0.0089 0.1167 0.0342 0.7488 -0.0593 -0.4002 0.0973 0.0613 0.1637 141. (0.00072) RY ( 4) C 7 s( 0.03%)p99.99( 5.56%)d99.99( 94.41%) 0.0000 -0.0002 0.0170 -0.0025 -0.0016 0.0221 -0.0053 0.2333 -0.0007 -0.0251 0.4128 -0.1242 -0.8228 0.2050 0.1983 142. (0.00057) RY ( 5) C 7 s( 2.87%)p 0.86( 2.46%)d33.02( 94.67%) 0.0000 -0.0035 0.1679 -0.0217 -0.0165 -0.1419 -0.0004 0.0124 -0.0240 0.0591 0.0676 0.6588 0.0913 -0.0583 0.7045 143. (0.00025) RY ( 6) C 7 s( 3.13%)p 7.56( 23.68%)d23.36( 73.19%) 0.0000 0.0151 0.1740 0.0289 -0.0273 0.1733 0.0089 -0.0648 0.0022 -0.4492 -0.0070 -0.4534 0.2977 0.4770 0.4583 144. (0.00023) RY ( 7) C 7 s( 0.03%)p41.48( 1.04%)d99.99( 98.94%) 0.0000 0.0028 0.0106 0.0114 -0.0084 0.0255 -0.0242 -0.0655 0.0034 -0.0690 -0.8752 -0.0572 -0.4190 -0.0808 0.1949 145. (0.00005) RY ( 8) C 7 s( 77.71%)p 0.11( 8.25%)d 0.18( 14.04%) 146. (0.00002) RY ( 9) C 7 s( 97.69%)p 0.00( 0.42%)d 0.02( 1.89%) 147. (0.00000) RY (10) C 7 s( 1.62%)p 6.57( 10.62%)d54.29( 87.76%) 148. (0.00453) RY ( 1) C 8 s( 0.18%)p99.99( 91.65%)d45.66( 8.17%) 0.0000 -0.0149 0.0380 -0.0112 0.0101 0.2586 -0.0329 -0.8527 0.0115 0.3481 0.2225 0.0473 0.0902 0.1440 0.0323 149. (0.00243) RY ( 2) C 8 s( 1.47%)p64.51( 94.63%)d 2.66( 3.91%) 0.0000 -0.0034 0.1197 -0.0180 0.0056 -0.6112 0.0154 0.1198 0.0144 0.7469 -0.0241 0.1545 0.0672 -0.0932 0.0375 150. (0.00220) RY ( 3) C 8 s( 5.45%)p16.93( 92.18%)d 0.44( 2.37%) 0.0000 0.0112 0.2327 0.0130 -0.0339 0.7300 -0.0085 0.4208 -0.0005 0.4589 -0.0365 0.1452 0.0226 0.0011 0.0279 151. (0.00062) RY ( 4) C 8 s( 68.39%)p 0.10( 7.15%)d 0.36( 24.46%) 0.0000 -0.0029 0.8103 -0.1652 -0.0160 -0.0635 0.0139 -0.1011 0.0002 -0.2383 0.1866 0.1553 -0.0508 -0.4162 -0.0993 152. (0.00025) RY ( 5) C 8 s( 14.55%)p 0.11( 1.67%)d 5.76( 83.79%) 0.0000 0.0065 0.3700 -0.0926 0.0044 -0.0435 0.0014 0.0287 -0.0213 0.1160 -0.1234 -0.8262 -0.0018 0.3549 -0.1183 153. (0.00013) RY ( 6) C 8 s( 18.67%)p 0.13( 2.43%)d 4.22( 78.90%) 0.0000 0.0022 -0.2036 0.3812 -0.0222 0.0451 -0.0157 0.1010 -0.0092 0.1059 0.6100 -0.3894 0.0742 -0.4785 -0.1753 154. (0.00004) RY ( 7) C 8 s( 39.59%)p 0.05( 1.98%)d 1.48( 58.44%) 155. (0.00002) RY ( 8) C 8 s( 16.77%)p 0.18( 3.06%)d 4.78( 80.17%) 156. (0.00001) RY ( 9) C 8 s( 31.48%)p 0.03( 0.98%)d 2.15( 67.55%) 157. (0.00000) RY (10) C 8 s( 3.53%)p 1.28( 4.52%)d26.02( 91.95%) 158. (0.00437) RY ( 1) C 9 s( 0.49%)p99.99( 93.75%)d11.78( 5.76%) 0.0000 0.0058 0.0695 0.0045 0.0149 0.7036 0.0307 0.6617 -0.0011 0.0578 0.2321 -0.0284 0.0447 -0.0185 -0.0248 159. (0.00334) RY ( 2) C 9 s( 0.17%)p99.99( 98.37%)d 8.45( 1.46%) 0.0000 -0.0156 0.0368 -0.0111 -0.0271 0.6632 0.0152 -0.6907 -0.0084 0.2564 -0.1129 -0.0018 -0.0289 -0.0311 0.0027 160. (0.00060) RY ( 3) C 9 s( 0.07%)p99.99( 79.33%)d99.99( 20.60%) 0.0000 0.0000 0.0257 -0.0026 0.0015 0.1950 -0.0004 -0.1350 -0.0067 -0.8585 0.1103 0.2501 -0.3113 -0.0010 0.1854 161. (0.00017) RY ( 4) C 9 s( 77.36%)p 0.01( 0.62%)d 0.28( 22.02%) 0.0000 0.0068 0.8754 -0.0845 0.0266 -0.0632 0.0019 0.0367 0.0054 -0.0096 -0.1990 -0.0840 -0.0646 -0.4089 0.0474 162. (0.00012) RY ( 5) C 9 s( 20.90%)p 0.02( 0.45%)d 3.76( 78.66%) 0.0000 0.0000 0.4343 -0.1427 -0.0139 -0.0105 0.0192 -0.0570 -0.0048 -0.0230 0.1071 0.0792 0.2047 0.8523 -0.0217 163. (0.00009) RY ( 6) C 9 s( 0.38%)p41.95( 15.95%)d99.99( 83.67%) 164. (0.00004) RY ( 7) C 9 s( 86.63%)p 0.01( 0.53%)d 0.15( 12.84%) 165. (0.00002) RY ( 8) C 9 s( 4.39%)p 1.34( 5.88%)d20.43( 89.73%) 166. (0.00002) RY ( 9) C 9 s( 7.45%)p 0.71( 5.32%)d11.70( 87.22%) 167. (0.00000) RY (10) C 9 s( 2.21%)p 0.01( 0.03%)d44.15( 97.76%) 168. (0.00156) RY ( 1) H 10 s(100.00%) -0.0044 1.0000 169. (0.00092) RY ( 1) H 11 s(100.00%) -0.0023 1.0000 170. (0.00126) RY ( 1)Br 12 s( 0.00%)p 1.00( 25.80%)d 2.88( 74.19%) 0.0000 0.0000 0.0000 0.0002 0.0062 0.0009 0.0001 0.0001 0.0000 0.0000 0.0017 -0.0822 0.0000 0.0000 0.0090 -0.4988 0.0000 0.0000 -0.0015 0.0489 0.0000 0.7139 0.0000 -0.1422 0.0000 -0.3824 0.0000 0.2485 0.0000 0.0630 171. (0.00111) RY ( 2)Br 12 s( 0.79%)p51.81( 40.98%)d73.60( 58.22%) 0.0000 0.0000 0.0000 0.0030 0.0889 -0.0009 0.0015 0.0018 0.0000 0.0000 0.0105 -0.5101 0.0000 0.0000 -0.0023 0.0368 0.0000 0.0000 -0.0055 -0.3850 0.0000 -0.1082 0.0000 -0.0759 0.0000 -0.0838 0.0000 0.2911 0.0000 -0.6878 172. (0.00058) RY ( 3)Br 12 s( 22.56%)p 2.78( 62.72%)d 0.65( 14.72%) 0.0000 0.0000 0.0000 0.0168 0.4659 -0.0846 0.0334 -0.0008 0.0000 0.0000 0.0541 -0.4445 0.0000 0.0000 -0.0134 0.1313 0.0000 0.0000 -0.0523 0.6376 0.0000 -0.0942 0.0000 -0.2468 0.0000 0.0910 0.0000 0.2081 0.0000 0.1606 173. (0.00011) RY ( 4)Br 12 s( 0.00%)p 1.00( 42.85%)d 1.33( 57.15%) 0.0000 0.0000 0.0000 0.0000 0.0032 0.0032 -0.0002 -0.0001 0.0000 0.0000 0.0016 0.0796 0.0000 0.0000 0.0106 0.6459 0.0000 0.0000 -0.0014 -0.0699 0.0000 0.6319 0.0000 -0.0168 0.0000 0.3874 0.0000 0.1265 0.0000 -0.0762 174. (0.00006) RY ( 5)Br 12 s( 32.43%)p 0.85( 27.57%)d 1.23( 40.01%) 175. (0.00004) RY ( 6)Br 12 s( 27.47%)p 0.45( 12.36%)d 2.19( 60.17%) 176. (0.00004) RY ( 7)Br 12 s( 1.90%)p 1.12( 2.14%)d50.38( 95.95%) 177. (0.00002) RY ( 8)Br 12 s( 86.93%)p 0.12( 10.14%)d 0.03( 2.93%) 178. (0.00000) RY ( 9)Br 12 s( 0.21%)p99.99( 31.53%)d99.99( 68.26%) 179. (0.00000) RY (10)Br 12 s( 28.94%)p 1.51( 43.67%)d 0.95( 27.39%) 180. (0.00000) RY (11)Br 12 s( 98.94%)p 0.01( 0.69%)d 0.00( 0.37%) 181. (0.00000) RY (12)Br 12 s( 99.73%)p 0.00( 0.15%)d 0.00( 0.12%) 182. (0.00130) RY ( 1) H 13 s(100.00%) -0.0041 1.0000 183. (0.00089) RY ( 1) H 14 s(100.00%) -0.0022 1.0000 184. (0.00076) RY ( 1) H 15 s(100.00%) -0.0020 1.0000 185. (0.00168) RY ( 1) H 16 s(100.00%) -0.0059 1.0000 186. (0.00177) RY ( 1) O 17 s( 3.47%)p27.70( 96.15%)d 0.11( 0.38%) 0.0000 0.0011 0.1767 -0.0589 -0.0122 0.9437 0.0043 0.2013 -0.0033 0.1737 -0.0264 -0.0073 0.0106 0.0311 0.0441 187. (0.00030) RY ( 2) O 17 s( 0.01%)p 1.00( 95.13%)d 0.05( 4.86%) 0.0000 0.0000 0.0067 -0.0033 -0.0050 -0.2036 0.0033 0.1327 0.0217 0.9443 0.0381 -0.0750 -0.1972 0.0446 0.0257 188. (0.00020) RY ( 3) O 17 s( 34.57%)p 1.51( 52.06%)d 0.39( 13.37%) 0.0000 0.0144 0.5813 -0.0870 -0.0025 -0.2468 0.0351 0.6600 -0.0056 -0.1509 -0.0248 0.0132 0.0801 0.3197 0.1559 189. (0.00013) RY ( 4) O 17 s( 53.74%)p 0.69( 37.04%)d 0.17( 9.22%) 0.0000 -0.0014 0.6491 -0.3407 -0.0149 -0.0268 0.0060 -0.6034 -0.0046 0.0728 0.2264 -0.1050 0.0817 -0.0771 0.1317 190. (0.00004) RY ( 5) O 17 s( 54.73%)p 0.03( 1.70%)d 0.80( 43.57%) 191. (0.00001) RY ( 6) O 17 s( 0.00%)p 1.00( 1.21%)d81.42( 98.79%) 192. (0.00001) RY ( 7) O 17 s( 26.44%)p 0.24( 6.25%)d 2.55( 67.31%) 193. (0.00000) RY ( 8) O 17 s( 3.60%)p 0.36( 1.29%)d26.42( 95.11%) 194. (0.00000) RY ( 9) O 17 s( 0.08%)p51.95( 3.95%)d99.99( 95.98%) 195. (0.00000) RY (10) O 17 s( 23.39%)p 0.26( 6.09%)d 3.01( 70.52%) 196. (0.00075) RY ( 1) H 18 s(100.00%) -0.0004 1.0000 197. (0.00050) RY ( 1) H 19 s(100.00%) -0.0005 1.0000 198. (0.00050) 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 =============================================================================== 26. LP ( 2)Br 12 -- -- 47.1 356.6 -- -- -- -- 27. LP ( 3)Br 12 -- -- 95.0 82.4 -- -- -- -- 28. LP ( 1) O 17 -- -- 80.2 277.9 -- -- -- -- 29. LP ( 2) O 17 -- -- 100.6 188.2 -- -- -- -- 30. BD ( 1) C 1- C 2 75.7 333.3 -- -- -- 104.3 154.7 1.4 34. BD ( 1) C 2- N 3 86.1 40.8 85.4 37.3 3.6 93.5 222.9 2.1 35. BD ( 1) C 2- O 17 80.2 277.8 79.9 278.8 1.0 -- -- -- 36. BD ( 2) C 2- O 17 80.2 277.8 164.0 320.5 87.9 14.7 143.9 89.5 37. BD ( 1) N 3- C 4 75.9 351.0 75.8 349.1 1.8 103.9 172.0 1.1 38. BD ( 2) N 3- C 4 75.9 351.0 164.4 326.7 89.8 17.0 149.5 88.2 40. BD ( 1) C 4- C 5 89.0 53.6 89.4 55.2 1.7 -- -- -- 41. BD ( 1) C 4- C 9 77.6 292.3 77.8 289.7 2.6 -- -- -- 42. BD ( 1) C 5- C 6 77.0 354.8 78.0 355.3 1.1 104.0 174.3 1.0 43. BD ( 2) C 5- C 6 77.0 354.8 13.1 145.4 88.4 16.3 151.6 88.0 45. BD ( 1) C 6- C 7 76.9 294.7 -- -- -- 104.5 113.2 2.0 47. BD ( 1) C 7- C 8 91.8 231.5 93.1 232.9 1.9 -- -- -- 51. BD ( 2) C 8- C 9 103.1 174.6 16.6 147.9 88.2 13.7 141.8 88.5 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 25. LP ( 1)Br 12 140. RY ( 3) C 7 0.66 1.78 0.031 26. LP ( 2)Br 12 69. BD*( 1) C 6- C 7 0.64 0.76 0.020 26. LP ( 2)Br 12 71. BD*( 1) C 7- C 8 0.55 0.76 0.018 26. LP ( 2)Br 12 73. BD*( 1) C 7- H 13 1.15 0.80 0.027 26. LP ( 2)Br 12 138. RY ( 1) C 7 0.98 1.09 0.029 27. LP ( 3)Br 12 67. BD*( 2) C 5- C 6 1.39 0.31 0.018 27. LP ( 3)Br 12 69. BD*( 1) C 6- C 7 1.33 0.70 0.027 27. LP ( 3)Br 12 71. BD*( 1) C 7- C 8 1.41 0.70 0.028 27. LP ( 3)Br 12 75. BD*( 2) C 8- C 9 1.47 0.31 0.019 27. LP ( 3)Br 12 139. RY ( 2) C 7 0.79 1.01 0.025 28. LP ( 1) O 17 54. BD*( 1) C 1- C 2 1.73 0.95 0.036 28. LP ( 1) O 17 58. BD*( 1) C 2- N 3 1.16 0.90 0.029 28. LP ( 1) O 17 77. BD*( 1) C 9- H 10 1.49 1.06 0.035 28. LP ( 1) O 17 88. RY ( 1) C 2 11.68 1.34 0.112 28. LP ( 1) O 17 190. RY ( 5) O 17 0.53 3.26 0.037 29. LP ( 2) O 17 54. BD*( 1) C 1- C 2 18.59 0.66 0.099 29. LP ( 2) O 17 58. BD*( 1) C 2- N 3 33.92 0.61 0.129 29. LP ( 2) O 17 77. BD*( 1) C 9- H 10 2.15 0.77 0.036 29. LP ( 2) O 17 89. RY ( 2) C 2 2.27 1.73 0.056 29. LP ( 2) O 17 91. RY ( 4) C 2 2.28 2.06 0.061 30. BD ( 1) C 1- C 2 61. BD*( 1) N 3- C 4 2.95 1.07 0.050 30. BD ( 1) C 1- C 2 98. RY ( 1) N 3 0.75 2.08 0.035 30. BD ( 1) C 1- C 2 99. RY ( 2) N 3 0.66 1.96 0.032 30. BD ( 1) C 1- C 2 186. RY ( 1) O 17 0.97 1.88 0.038 31. BD ( 1) C 1- H 18 58. BD*( 1) C 2- N 3 5.05 0.81 0.057 31. BD ( 1) C 1- H 18 59. BD*( 1) C 2- O 17 0.83 1.07 0.027 32. BD ( 1) C 1- H 19 59. BD*( 1) C 2- O 17 2.05 1.07 0.042 32. BD ( 1) C 1- H 19 60. BD*( 2) C 2- O 17 5.89 0.48 0.047 33. BD ( 1) C 1- H 20 59. BD*( 1) C 2- O 17 2.00 1.07 0.041 33. BD ( 1) C 1- H 20 60. BD*( 2) C 2- O 17 5.99 0.48 0.048 34. BD ( 1) C 2- N 3 55. BD*( 1) C 1- H 18 0.73 1.19 0.026 34. BD ( 1) C 2- N 3 61. BD*( 1) N 3- C 4 1.01 1.20 0.031 34. BD ( 1) C 2- N 3 64. BD*( 1) C 4- C 5 2.00 1.19 0.044 34. BD ( 1) C 2- N 3 78. RY ( 1) C 1 0.73 1.50 0.030 34. BD ( 1) C 2- N 3 108. RY ( 1) C 4 2.24 1.90 0.058 35. BD ( 1) C 2- O 17 54. BD*( 1) C 1- C 2 0.75 1.33 0.028 35. BD ( 1) C 2- O 17 63. BD*( 1) N 3- H 16 0.73 1.37 0.028 36. BD ( 2) C 2- O 17 56. BD*( 1) C 1- H 19 1.30 0.85 0.030 36. BD ( 2) C 2- O 17 57. BD*( 1) C 1- H 20 1.31 0.85 0.030 36. BD ( 2) C 2- O 17 62. BD*( 2) N 3- C 4 3.23 0.34 0.030 37. BD ( 1) N 3- C 4 54. BD*( 1) C 1- C 2 0.58 1.18 0.023 37. BD ( 1) N 3- C 4 58. BD*( 1) C 2- N 3 1.04 1.13 0.031 37. BD ( 1) N 3- C 4 63. BD*( 1) N 3- H 16 0.64 1.22 0.025 37. BD ( 1) N 3- C 4 64. BD*( 1) C 4- C 5 0.74 1.26 0.027 37. BD ( 1) N 3- C 4 65. BD*( 1) C 4- C 9 1.02 1.26 0.032 37. BD ( 1) N 3- C 4 66. BD*( 1) C 5- C 6 0.82 1.41 0.030 37. BD ( 1) N 3- C 4 74. BD*( 1) C 8- C 9 0.76 1.41 0.029 37. BD ( 1) N 3- C 4 88. RY ( 1) C 2 1.36 1.56 0.041 37. BD ( 1) N 3- C 4 118. RY ( 1) C 5 0.91 1.98 0.038 38. BD ( 2) N 3- C 4 60. BD*( 2) C 2- O 17 21.84 0.38 0.081 38. BD ( 2) N 3- C 4 62. BD*( 2) N 3- C 4 0.79 0.33 0.014 38. BD ( 2) N 3- C 4 67. BD*( 2) C 5- C 6 5.46 0.40 0.042 38. BD ( 2) N 3- C 4 75. BD*( 2) C 8- C 9 4.53 0.40 0.038 38. BD ( 2) N 3- C 4 90. RY ( 3) C 2 1.00 1.96 0.039 38. BD ( 2) N 3- C 4 120. RY ( 3) C 5 0.51 1.42 0.024 38. BD ( 2) N 3- C 4 160. RY ( 3) C 9 0.51 1.24 0.022 39. BD ( 1) N 3- H 16 59. BD*( 1) C 2- O 17 3.20 1.24 0.056 39. BD ( 1) N 3- H 16 65. BD*( 1) C 4- C 9 4.66 1.12 0.065 39. BD ( 1) N 3- H 16 108. RY ( 1) C 4 1.69 1.83 0.050 40. BD ( 1) C 4- C 5 58. BD*( 1) C 2- N 3 3.70 0.96 0.053 40. BD ( 1) C 4- C 5 61. BD*( 1) N 3- C 4 0.60 1.10 0.023 40. BD ( 1) C 4- C 5 65. BD*( 1) C 4- C 9 1.19 1.10 0.032 40. BD ( 1) C 4- C 5 66. BD*( 1) C 5- C 6 1.30 1.24 0.036 40. BD ( 1) C 4- C 5 68. BD*( 1) C 5- H 15 0.60 1.09 0.023 40. BD ( 1) C 4- C 5 70. BD*( 1) C 6- H 14 1.95 1.10 0.041 40. BD ( 1) C 4- C 5 77. BD*( 1) C 9- H 10 1.36 1.12 0.035 40. BD ( 1) C 4- C 5 98. RY ( 1) N 3 1.35 2.12 0.048 40. BD ( 1) C 4- C 5 128. RY ( 1) C 6 1.32 1.81 0.044 40. BD ( 1) C 4- C 5 130. RY ( 3) C 6 0.90 1.33 0.031 40. BD ( 1) C 4- C 5 158. RY ( 1) C 9 0.86 1.83 0.036 41. BD ( 1) C 4- C 9 61. BD*( 1) N 3- C 4 0.68 1.10 0.024 41. BD ( 1) C 4- C 9 63. BD*( 1) N 3- H 16 2.20 1.05 0.043 41. BD ( 1) C 4- C 9 64. BD*( 1) C 4- C 5 1.20 1.09 0.032 41. BD ( 1) C 4- C 9 68. BD*( 1) C 5- H 15 1.25 1.09 0.033 41. BD ( 1) C 4- C 9 74. BD*( 1) C 8- C 9 1.24 1.24 0.035 41. BD ( 1) C 4- C 9 76. BD*( 1) C 8- H 11 1.88 1.11 0.041 41. BD ( 1) C 4- C 9 77. BD*( 1) C 9- H 10 0.82 1.12 0.027 41. BD ( 1) C 4- C 9 98. RY ( 1) N 3 0.91 2.12 0.039 41. BD ( 1) C 4- C 9 118. RY ( 1) C 5 0.77 1.81 0.033 41. BD ( 1) C 4- C 9 148. RY ( 1) C 8 1.30 1.81 0.043 41. BD ( 1) C 4- C 9 150. RY ( 3) C 8 0.92 1.34 0.031 42. BD ( 1) C 5- C 6 61. BD*( 1) N 3- C 4 2.18 1.13 0.044 42. BD ( 1) C 5- C 6 64. BD*( 1) C 4- C 5 1.46 1.11 0.036 42. BD ( 1) C 5- C 6 68. BD*( 1) C 5- H 15 1.77 1.11 0.040 42. BD ( 1) C 5- C 6 69. BD*( 1) C 6- C 7 1.03 1.06 0.029 42. BD ( 1) C 5- C 6 70. BD*( 1) C 6- H 14 1.20 1.13 0.033 42. BD ( 1) C 5- C 6 72. BD*( 1) C 7-Br 12 0.76 0.67 0.020 42. BD ( 1) C 5- C 6 73. BD*( 1) C 7- H 13 0.54 1.10 0.022 42. BD ( 1) C 5- C 6 109. RY ( 2) C 4 1.88 1.82 0.052 42. BD ( 1) C 5- C 6 138. RY ( 1) C 7 0.64 1.40 0.027 42. BD ( 1) C 5- C 6 139. RY ( 2) C 7 0.74 1.38 0.029 43. BD ( 2) C 5- C 6 62. BD*( 2) N 3- C 4 35.01 0.24 0.081 43. BD ( 2) C 5- C 6 67. BD*( 2) C 5- C 6 0.84 0.31 0.014 43. BD ( 2) C 5- C 6 72. BD*( 1) C 7-Br 12 5.94 0.31 0.039 43. BD ( 2) C 5- C 6 73. BD*( 1) C 7- H 13 1.96 0.75 0.034 43. BD ( 2) C 5- C 6 111. RY ( 4) C 4 0.64 2.14 0.033 43. BD ( 2) C 5- C 6 114. RY ( 7) C 4 0.56 1.22 0.023 44. BD ( 1) C 5- H 15 61. BD*( 1) N 3- C 4 0.78 0.99 0.025 44. BD ( 1) C 5- H 15 65. BD*( 1) C 4- C 9 3.33 0.98 0.051 44. BD ( 1) C 5- H 15 66. BD*( 1) C 5- C 6 1.18 1.13 0.032 44. BD ( 1) C 5- H 15 69. BD*( 1) C 6- C 7 4.19 0.92 0.055 44. BD ( 1) C 5- H 15 109. RY ( 2) C 4 0.81 1.68 0.033 44. BD ( 1) C 5- H 15 128. RY ( 1) C 6 1.16 1.69 0.040 45. BD ( 1) C 6- C 7 66. BD*( 1) C 5- C 6 1.04 1.22 0.032 45. BD ( 1) C 6- C 7 68. BD*( 1) C 5- H 15 2.24 1.07 0.044 45. BD ( 1) C 6- C 7 70. BD*( 1) C 6- H 14 0.53 1.09 0.021 45. BD ( 1) C 6- C 7 71. BD*( 1) C 7- C 8 0.65 1.02 0.023 45. BD ( 1) C 6- C 7 73. BD*( 1) C 7- H 13 0.69 1.06 0.024 45. BD ( 1) C 6- C 7 76. BD*( 1) C 8- H 11 1.56 1.09 0.037 45. BD ( 1) C 6- C 7 118. RY ( 1) C 5 0.73 1.79 0.032 45. BD ( 1) C 6- C 7 119. RY ( 2) C 5 1.53 1.40 0.041 45. BD ( 1) C 6- C 7 148. RY ( 1) C 8 0.78 1.79 0.033 46. BD ( 1) C 6- H 14 64. BD*( 1) C 4- C 5 4.36 0.98 0.058 46. BD ( 1) C 6- H 14 66. BD*( 1) C 5- C 6 0.79 1.13 0.027 46. BD ( 1) C 6- H 14 71. BD*( 1) C 7- C 8 2.71 0.92 0.045 46. BD ( 1) C 6- H 14 118. RY ( 1) C 5 0.90 1.70 0.035 46. BD ( 1) C 6- H 14 138. RY ( 1) C 7 0.70 1.26 0.027 47. BD ( 1) C 7- C 8 69. BD*( 1) C 6- C 7 0.66 1.02 0.023 47. BD ( 1) C 7- C 8 70. BD*( 1) C 6- H 14 1.60 1.09 0.037 47. BD ( 1) C 7- C 8 73. BD*( 1) C 7- H 13 0.70 1.06 0.024 47. BD ( 1) C 7- C 8 74. BD*( 1) C 8- C 9 0.98 1.22 0.031 47. BD ( 1) C 7- C 8 76. BD*( 1) C 8- H 11 0.50 1.09 0.021 47. BD ( 1) C 7- C 8 77. BD*( 1) C 9- H 10 2.03 1.10 0.042 47. BD ( 1) C 7- C 8 128. RY ( 1) C 6 0.75 1.79 0.033 47. BD ( 1) C 7- C 8 158. RY ( 1) C 9 0.82 1.81 0.034 47. BD ( 1) C 7- C 8 159. RY ( 2) C 9 1.49 1.43 0.041 48. BD ( 1) C 7-Br 12 66. BD*( 1) C 5- C 6 0.95 1.11 0.029 48. BD ( 1) C 7-Br 12 67. BD*( 2) C 5- C 6 5.70 0.51 0.048 48. BD ( 1) C 7-Br 12 74. BD*( 1) C 8- C 9 0.99 1.11 0.030 48. BD ( 1) C 7-Br 12 75. BD*( 2) C 8- C 9 5.74 0.52 0.049 48. BD ( 1) C 7-Br 12 129. RY ( 2) C 6 1.34 1.17 0.035 48. BD ( 1) C 7-Br 12 149. RY ( 2) C 8 1.41 1.18 0.036 49. BD ( 1) C 7- H 13 66. BD*( 1) C 5- C 6 1.43 1.13 0.036 49. BD ( 1) C 7- H 13 67. BD*( 2) C 5- C 6 3.63 0.54 0.039 49. BD ( 1) C 7- H 13 74. BD*( 1) C 8- C 9 1.48 1.13 0.036 49. BD ( 1) C 7- H 13 75. BD*( 2) C 8- C 9 3.66 0.54 0.040 50. BD ( 1) C 8- C 9 61. BD*( 1) N 3- C 4 2.71 1.12 0.049 50. BD ( 1) C 8- C 9 65. BD*( 1) C 4- C 9 1.48 1.12 0.036 50. BD ( 1) C 8- C 9 71. BD*( 1) C 7- C 8 1.02 1.06 0.029 50. BD ( 1) C 8- C 9 72. BD*( 1) C 7-Br 12 0.75 0.67 0.020 50. BD ( 1) C 8- C 9 73. BD*( 1) C 7- H 13 0.52 1.10 0.021 50. BD ( 1) C 8- C 9 76. BD*( 1) C 8- H 11 1.11 1.12 0.031 50. BD ( 1) C 8- C 9 77. BD*( 1) C 9- H 10 1.84 1.14 0.041 50. BD ( 1) C 8- C 9 108. RY ( 1) C 4 1.66 1.82 0.049 50. BD ( 1) C 8- C 9 139. RY ( 2) C 7 0.92 1.37 0.032 51. BD ( 2) C 8- C 9 62. BD*( 2) N 3- C 4 38.08 0.23 0.084 51. BD ( 2) C 8- C 9 72. BD*( 1) C 7-Br 12 5.88 0.31 0.038 51. BD ( 2) C 8- C 9 73. BD*( 1) C 7- H 13 1.95 0.75 0.034 51. BD ( 2) C 8- C 9 75. BD*( 2) C 8- C 9 1.20 0.31 0.017 51. BD ( 2) C 8- C 9 111. RY ( 4) C 4 0.51 2.14 0.030 51. BD ( 2) C 8- C 9 114. RY ( 7) C 4 0.71 1.22 0.026 52. BD ( 1) C 8- H 11 65. BD*( 1) C 4- C 9 4.42 0.98 0.059 52. BD ( 1) C 8- H 11 69. BD*( 1) C 6- C 7 2.79 0.92 0.045 52. BD ( 1) C 8- H 11 74. BD*( 1) C 8- C 9 0.79 1.13 0.027 52. BD ( 1) C 8- H 11 138. RY ( 1) C 7 0.67 1.26 0.026 52. BD ( 1) C 8- H 11 158. RY ( 1) C 9 0.95 1.72 0.036 53. BD ( 1) C 9- H 10 61. BD*( 1) N 3- C 4 0.56 0.98 0.021 53. BD ( 1) C 9- H 10 64. BD*( 1) C 4- C 5 3.35 0.97 0.051 53. BD ( 1) C 9- H 10 71. BD*( 1) C 7- C 8 4.30 0.91 0.056 53. BD ( 1) C 9- H 10 74. BD*( 1) C 8- C 9 1.34 1.12 0.035 53. BD ( 1) C 9- H 10 109. RY ( 2) C 4 0.74 1.68 0.031 53. BD ( 1) C 9- H 10 148. RY ( 1) C 8 1.14 1.69 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H9NOBr) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.21390 2. CR ( 1) C 2 2.00000 -10.35325 3. CR ( 1) N 3 2.00000 -14.44767 4. CR ( 1) C 4 2.00000 -10.33477 5. CR ( 1) C 5 2.00000 -10.25064 6. CR ( 1) C 6 2.00000 -10.26597 7. CR ( 1) C 7 1.99999 -10.29410 8. CR ( 1) C 8 2.00000 -10.26674 9. CR ( 1) C 9 2.00000 -10.24456 10. CR ( 1)Br 12 2.00000 -475.34059 11. CR ( 2)Br 12 2.00000 -50.66243 12. CR ( 3)Br 12 1.99990 -27.39946 13. CR ( 4)Br 12 2.00000 -23.03677 14. CR ( 5)Br 12 1.99998 -39.93714 15. CR ( 6)Br 12 2.00000 -23.03032 16. CR ( 7)Br 12 1.99999 -39.93433 17. CR ( 8)Br 12 2.00000 -23.03535 18. CR ( 9)Br 12 1.99999 -39.93653 19. CR (10)Br 12 2.00000 -2.67030 20. CR (11)Br 12 1.99999 -2.67490 21. CR (12)Br 12 2.00000 -2.66901 22. CR (13)Br 12 2.00000 -2.67031 23. CR (14)Br 12 2.00000 -2.67245 24. CR ( 1) O 17 2.00000 -19.18497 25. LP ( 1)Br 12 1.99647 -0.67526 140(v) 26. LP ( 2)Br 12 1.98070 -0.36852 73(v),138(v),69(v),71(v) 27. LP ( 3)Br 12 1.96722 -0.30725 75(r),71(v),67(r),69(v) 139(v) 28. LP ( 1) O 17 1.97421 -0.58961 88(v),54(v),77(r),58(v) 190(g) 29. LP ( 2) O 17 1.85850 -0.30078 58(v),54(v),91(v),89(v) 77(r) 30. BD ( 1) C 1- C 2 1.98842 -0.61057 61(v),186(v),98(v),99(v) 31. BD ( 1) C 1- H 18 1.98438 -0.49649 58(v),59(v) 32. BD ( 1) C 1- H 19 1.96876 -0.50002 60(v),59(v) 33. BD ( 1) C 1- H 20 1.96825 -0.49989 60(v),59(v) 34. BD ( 1) C 2- N 3 1.98954 -0.74459 108(v),64(v),61(g),78(v) 55(v) 35. BD ( 1) C 2- O 17 1.99611 -0.96417 54(g),63(v) 36. BD ( 2) C 2- O 17 1.98064 -0.42038 62(v),57(v),56(v) 37. BD ( 1) N 3- C 4 1.98926 -0.81443 88(v),58(g),65(g),118(v) 66(v),74(v),64(g),63(g) 54(v) 38. BD ( 2) N 3- C 4 1.88029 -0.40438 60(v),67(v),75(v),90(v) 62(g),120(v),160(v) 39. BD ( 1) N 3- H 16 1.98292 -0.67160 65(v),59(v),108(v) 40. BD ( 1) C 4- C 5 1.97581 -0.64733 58(v),70(v),77(v),98(v) 128(v),66(g),65(g),130(v) 158(v),68(g),61(g) 41. BD ( 1) C 4- C 9 1.97602 -0.64812 63(v),76(v),148(v),68(v) 74(g),64(g),150(v),98(v) 77(g),118(v),61(g) 42. BD ( 1) C 5- C 6 1.98185 -0.66972 61(v),109(v),68(g),64(g) 70(g),69(g),72(v),139(v) 138(v),73(v) 43. BD ( 2) C 5- C 6 1.77676 -0.31448 62(v),72(v),73(v),67(g) 111(v),114(v) 44. BD ( 1) C 5- H 15 1.97814 -0.53230 69(v),65(v),66(g),128(v) 109(v),61(v) 45. BD ( 1) C 6- C 7 1.98365 -0.62816 68(v),76(v),119(v),66(g) 148(v),118(v),73(g),71(g) 70(g) 46. BD ( 1) C 6- H 14 1.98006 -0.53367 64(v),71(v),118(v),66(g) 138(v) 47. BD ( 1) C 7- C 8 1.98441 -0.62877 77(v),70(v),159(v),74(g) 158(v),128(v),73(g),69(g) 76(g) 48. BD ( 1) C 7-Br 12 1.92013 -0.51563 75(v),67(v),149(v),129(v) 74(v),66(v) 49. BD ( 1) C 7- H 13 1.94854 -0.53869 75(v),67(v),74(v),66(v) 50. BD ( 1) C 8- C 9 1.98125 -0.66578 61(v),77(g),108(v),65(g) 76(g),71(g),139(v),72(v) 73(v) 51. BD ( 2) C 8- C 9 1.75891 -0.31072 62(v),72(v),73(v),75(g) 114(v),111(v) 52. BD ( 1) C 8- H 11 1.98016 -0.53270 65(v),69(v),158(v),74(g) 138(v) 53. BD ( 1) C 9- H 10 1.97741 -0.52424 71(v),64(v),74(g),148(v) 109(v),61(v) ------ non-Lewis ---------------------------------- 54. BD*( 1) C 1- C 2 0.04497 0.36235 55. BD*( 1) C 1- H 18 0.00311 0.44952 56. BD*( 1) C 1- H 19 0.00497 0.42987 57. BD*( 1) C 1- H 20 0.00497 0.42970 58. BD*( 1) C 2- N 3 0.10389 0.31346 59. BD*( 1) C 2- O 17 0.01334 0.57150 60. BD*( 2) C 2- O 17 0.16110 -0.02359 61. BD*( 1) N 3- C 4 0.02052 0.45614 62. BD*( 2) N 3- C 4 0.41727 -0.07857 63. BD*( 1) N 3- H 16 0.01415 0.40329 64. BD*( 1) C 4- C 5 0.02094 0.44232 65. BD*( 1) C 4- C 9 0.02445 0.44990 66. BD*( 1) C 5- C 6 0.01112 0.59400 67. BD*( 2) C 5- C 6 0.07786 -0.00191 68. BD*( 1) C 5- H 15 0.01213 0.44480 69. BD*( 1) C 6- C 7 0.02165 0.38977 70. BD*( 1) C 6- H 14 0.01087 0.45715 71. BD*( 1) C 7- C 8 0.02199 0.38997 72. BD*( 1) C 7-Br 12 0.04573 0.00045 73. BD*( 1) C 7- H 13 0.01681 0.43501 74. BD*( 1) C 8- C 9 0.01263 0.59341 75. BD*( 2) C 8- C 9 0.07431 -0.00053 76. BD*( 1) C 8- H 11 0.01089 0.45730 77. BD*( 1) C 9- H 10 0.01823 0.47193 78. RY ( 1) C 1 0.00178 0.75432 79. RY ( 2) C 1 0.00056 1.09612 80. RY ( 3) C 1 0.00032 1.31089 81. RY ( 4) C 1 0.00007 1.40595 82. RY ( 5) C 1 0.00002 2.02949 83. RY ( 6) C 1 0.00002 1.81853 84. RY ( 7) C 1 0.00001 2.69505 85. RY ( 8) C 1 0.00001 2.57405 86. RY ( 9) C 1 0.00000 1.33938 87. RY (10) C 1 0.00000 2.39002 88. RY ( 1) C 2 0.01721 0.74749 89. RY ( 2) C 2 0.00717 1.42837 90. RY ( 3) C 2 0.00282 1.55285 91. RY ( 4) C 2 0.00219 1.75833 92. RY ( 5) C 2 0.00084 1.86767 93. RY ( 6) C 2 0.00075 1.62130 94. RY ( 7) C 2 0.00043 1.45551 95. RY ( 8) C 2 0.00018 3.89365 96. RY ( 9) C 2 0.00010 1.34195 97. RY (10) C 2 0.00000 2.23527 98. RY ( 1) N 3 0.00338 1.46775 99. RY ( 2) N 3 0.00199 1.34794 100. RY ( 3) N 3 0.00161 0.76498 101. RY ( 4) N 3 0.00035 1.79100 102. RY ( 5) N 3 0.00031 1.80144 103. RY ( 6) N 3 0.00017 1.97741 104. RY ( 7) N 3 0.00005 2.47122 105. RY ( 8) N 3 0.00002 1.67684 106. RY ( 9) N 3 0.00001 2.80725 107. RY (10) N 3 0.00000 2.93924 108. RY ( 1) C 4 0.00645 1.15621 109. RY ( 2) C 4 0.00415 1.15092 110. RY ( 3) C 4 0.00335 1.66829 111. RY ( 4) C 4 0.00072 1.82827 112. RY ( 5) C 4 0.00070 1.09755 113. RY ( 6) C 4 0.00025 2.46845 114. RY ( 7) C 4 0.00015 0.90876 115. RY ( 8) C 4 0.00013 2.52895 116. RY ( 9) C 4 0.00001 3.27506 117. RY (10) C 4 0.00001 2.31952 118. RY ( 1) C 5 0.00473 1.16345 119. RY ( 2) C 5 0.00273 0.77521 120. RY ( 3) C 5 0.00052 1.01472 121. RY ( 4) C 5 0.00021 1.12264 122. RY ( 5) C 5 0.00010 1.57904 123. RY ( 6) C 5 0.00008 2.27612 124. RY ( 7) C 5 0.00003 3.85300 125. RY ( 8) C 5 0.00002 1.74280 126. RY ( 9) C 5 0.00002 2.22045 127. RY (10) C 5 0.00000 2.26118 128. RY ( 1) C 6 0.00453 1.16182 129. RY ( 2) C 6 0.00244 0.65362 130. RY ( 3) C 6 0.00228 0.67772 131. RY ( 4) C 6 0.00060 1.41752 132. RY ( 5) C 6 0.00024 1.71812 133. RY ( 6) C 6 0.00011 2.42645 134. RY ( 7) C 6 0.00004 2.50414 135. RY ( 8) C 6 0.00002 2.18948 136. RY ( 9) C 6 0.00001 2.85045 137. RY (10) C 6 0.00000 2.18153 138. RY ( 1) C 7 0.00509 0.72614 139. RY ( 2) C 7 0.00489 0.70775 140. RY ( 3) C 7 0.00116 1.10887 141. RY ( 4) C 7 0.00072 1.74050 142. RY ( 5) C 7 0.00057 2.02489 143. RY ( 6) C 7 0.00025 1.66625 144. RY ( 7) C 7 0.00023 2.22271 145. RY ( 8) C 7 0.00005 1.53876 146. RY ( 9) C 7 0.00002 4.12920 147. RY (10) C 7 0.00000 1.86623 148. RY ( 1) C 8 0.00453 1.16383 149. RY ( 2) C 8 0.00243 0.66141 150. RY ( 3) C 8 0.00220 0.68789 151. RY ( 4) C 8 0.00062 1.38128 152. RY ( 5) C 8 0.00025 1.71974 153. RY ( 6) C 8 0.00013 2.37270 154. RY ( 7) C 8 0.00004 2.63120 155. RY ( 8) C 8 0.00002 2.24569 156. RY ( 9) C 8 0.00001 2.69866 157. RY (10) C 8 0.00000 2.23864 158. RY ( 1) C 9 0.00437 1.18322 159. RY ( 2) C 9 0.00334 0.79956 160. RY ( 3) C 9 0.00060 0.83973 161. RY ( 4) C 9 0.00017 1.29482 162. RY ( 5) C 9 0.00012 2.08207 163. RY ( 6) C 9 0.00009 1.66849 164. RY ( 7) C 9 0.00004 3.93942 165. RY ( 8) C 9 0.00002 2.01521 166. RY ( 9) C 9 0.00002 2.06619 167. RY (10) C 9 0.00000 2.26740 168. RY ( 1) H 10 0.00156 0.63970 169. RY ( 1) H 11 0.00092 0.55805 170. RY ( 1)Br 12 0.00126 0.51918 171. RY ( 2)Br 12 0.00111 0.56728 172. RY ( 3)Br 12 0.00058 0.54323 173. RY ( 4)Br 12 0.00011 0.57815 174. RY ( 5)Br 12 0.00006 0.68929 175. RY ( 6)Br 12 0.00004 0.94218 176. RY ( 7)Br 12 0.00004 0.52636 177. RY ( 8)Br 12 0.00002 4.93072 178. RY ( 9)Br 12 0.00000 0.57157 179. RY (10)Br 12 0.00000 0.99178 180. RY (11)Br 12 0.00000 32.07643 181. RY (12)Br 12 0.00000 45.63546 182. RY ( 1) H 13 0.00130 0.57888 183. RY ( 1) H 14 0.00089 0.55656 184. RY ( 1) H 15 0.00076 0.57203 185. RY ( 1) H 16 0.00168 0.62669 186. RY ( 1) O 17 0.00177 1.26603 187. RY ( 2) O 17 0.00030 0.99063 188. RY ( 3) O 17 0.00020 1.81665 189. RY ( 4) O 17 0.00013 1.37188 190. RY ( 5) O 17 0.00004 2.66683 191. RY ( 6) O 17 0.00001 1.76499 192. RY ( 7) O 17 0.00001 2.24033 193. RY ( 8) O 17 0.00000 2.07390 194. RY ( 9) O 17 0.00000 1.95956 195. RY (10) O 17 0.00000 3.10043 196. RY ( 1) H 18 0.00075 0.63497 197. RY ( 1) H 19 0.00050 0.64345 198. RY ( 1) H 20 0.00050 0.64338 ------------------------------- Total Lewis 104.70856 ( 98.7817%) Valence non-Lewis 1.16788 ( 1.1018%) Rydberg non-Lewis 0.12355 ( 0.1166%) ------------------------------- Total unit 1 106.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 16 S 4 5 S 4 9 D 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 D 8 9 S 8 11 S 9 10 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 16 initial TOPO matrices: NLS = 1; NBI = 15; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 5/13 0.07498914 9 31 -5 67 0 2.000 1.222 2 43/114 0.07253470 43 168 0 212 0 0.125 0.049 3 44/519 0.07090141 32 789 -29 127 0 0.036 0.020 QPNRT(44/519): D(0)=0.08079271; D(w)=0.07090141; dbmax=0.036; dbrms=0.020 Timing(sec): search=25.96; Gram matrix=8.38; minimize=0.12; other=0.45 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. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3. N 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 4. C 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 0 0 0 1 0 0 6. C 0 0 0 0 2 0 1 0 0 0 0 0 0 1 0 0 0 7. C 0 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 8. C 0 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 9. C 0 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. Br 0 0 0 0 0 0 1 0 0 0 0 3 0 0 0 0 0 13. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. O 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 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. C 0 0 0 3. N 0 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. C 0 0 0 8. C 0 0 0 9. C 0 0 0 10. H 0 0 0 11. H 0 0 0 12. Br 0 0 0 13. H 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. O 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 13.29 2 7.54 C 2- N 3, ( C 2- O 17), ( N 3- C 4), C 4- C 9, ( C 8- C 9), O 17 3 7.02 C 2- N 3, ( C 2- O 17), ( N 3- C 4), C 4- C 5, ( C 5- C 6), O 17 4 5.20 ( C 2- N 3), C 2- O 17, ( N 3- C 4), C 4- C 9, ( C 8- C 9), N 3, N 3, ( O 17) 5 4.92 ( C 1- C 2), C 2- O 17, C 1, ( O 17) 6 4.74 ( N 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7-Br 12), N 3 7 4.67 ( C 2- N 3), C 2- O 17, ( N 3- C 4), C 4- C 5, ( C 5- C 6), N 3, N 3, ( O 17) 8 4.45 ( N 3- C 4), C 4- C 9, C 7- C 8, ( C 7-Br 12), ( C 8- C 9), N 3 9 3.91 ( N 3- C 4), C 4- C 9, ( C 8- C 9), C 8 10 3.82 ( N 3- C 4), C 4- C 5, ( C 5- C 6), C 6 11 3.15 C 7- C 8, ( C 7-Br 12), ( C 8- C 9), Br 12 12 3.08 C 2- N 3, ( C 2- O 17), ( N 3- C 4), C 4 13 3.02 ( C 5- C 6), C 6- C 7, ( C 7-Br 12), Br 12 14 2.45 ( N 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 13), N 3 15 2.25 ( N 3- C 4), C 4- C 9, C 7- C 8, ( C 7- H 13), ( C 8- C 9), N 3 16 1.80 ( C 1- H 20), C 1, ( O 17), H 20 17 1.80 ( C 1- H 19), C 1, ( O 17), H 19 18 1.61 C 6- C 7, ( C 6- H 14), ( C 7- C 8), C 8 19 1.54 ( C 6- C 7), C 7- C 8, ( C 8- H 11), C 6 20 1.48 ( C 4- C 5), ( C 5- C 6), C 4, C 5 21 1.40 C 5- C 6, ( C 5- H 15), ( C 6- C 7), C 7 22 1.39 ( C 9- H 10), C 9- O 17, H 10, ( O 17) 23 1.36 ( C 1- C 2), C 2- O 17, N 3- C 4, ( N 3- H 16), ( C 4- C 9), C 1, C 9, ( O 17) 24 1.34 ( C 4- C 9), ( C 8- C 9), C 4, C 9 25 1.31 ( C 7- C 8), C 8- C 9, ( C 9- H 10), C 7 26 1.30 ( C 4- C 5), C 5- C 6, ( C 6- H 14), H 14 27 1.09 ( C 7- C 8), ( C 8- C 9), C 7, C 8 28 1.04 C 5- C 6, ( C 5- H 15), ( C 6- C 7), H 15 29 0.98 ( C 5- C 6), ( C 6- C 7), C 6, C 7 30 0.84 ( C 1- C 2), C 2- O 17, ( N 3- C 4), C 4- C 9, ( C 8- C 9), C 1, C 8, ( O 17) 31 0.80 ( C 1- C 2), C 2- O 17, N 3- C 4, ( N 3- H 16), ( C 4- C 9), C 1, H 16, ( O 17) 32 0.80 ( C 4- C 9), C 8- C 9, ( C 8- H 11), H 11 33 0.58 ( C 4- C 5), ( C 4- C 9), C 4, C 5 34 0.51 ( C 4- C 5), C 4- C 9, ( C 9- H 10), C 5 35 0.51 C 7- C 8, ( C 7- H 13), ( C 8- C 9), H 13 36 0.50 ( C 7- C 8), C 8- C 9, ( C 9- H 10), H 10 37 0.46 C 1- C 2, ( C 1- H 20), ( C 2- O 17), O 17 38 0.46 C 1- C 2, ( C 1- H 19), ( C 2- O 17), O 17 39 0.42 ( C 1- C 2), C 2- O 17, ( N 3- C 4), C 4- C 5, ( C 5- C 6), C 1, C 6, ( O 17) 40 0.36 ( C 4- C 5), ( C 4- C 9), C 4, C 9 41 0.29 ( C 5- C 6), C 6- C 7, ( C 7- H 13), H 13 42 0.23 ( C 4- C 9), C 8- C 9, ( C 8- H 11), C 4 43 0.18 ( C 4- C 5), ( C 5- C 6), C 5, C 6 44 0.14 ( C 4- C 5), C 5- C 6, ( C 6- H 14), C 4 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.1194 0.9257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9257 0.0000 1.0775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9080 --- 0.6783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0177 --- 0.3993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. N t 0.0000 1.0775 0.3364 1.5178 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6783 --- 1.0101 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3993 --- 0.5077 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.5178 0.0721 1.1856 0.0000 0.0000 0.0000 1.1924 c 0.0000 0.0000 1.0101 --- 1.0874 0.0000 0.0000 0.0000 1.0842 i 0.0000 0.0000 0.5077 --- 0.0982 0.0000 0.0000 0.0000 0.1082 5. C t 0.0000 0.0000 0.0000 1.1856 0.0276 1.7482 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.0874 --- 1.6282 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0982 --- 0.1200 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.7482 0.0694 1.0714 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.6282 --- 0.9864 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1200 --- 0.0849 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0714 0.0477 1.0739 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9864 --- 0.9869 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0849 --- 0.0870 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0739 0.0745 1.7256 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 --- 1.6156 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0870 --- 0.1100 9. C t 0.0000 0.0000 0.0000 1.1924 0.0000 0.0000 0.0000 1.7256 0.0306 c 0.0000 0.0000 0.0000 1.0842 0.0000 0.0000 0.0000 1.6156 --- i 0.0000 0.0000 0.0000 0.1082 0.0000 0.0000 0.0000 0.1100 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9629 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6679 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2950 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9744 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6944 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2800 0.0000 12. Br t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8466 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8325 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6244 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3206 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9695 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6896 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2800 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.9756 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6971 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2785 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.9784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. O t 0.0000 1.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0139 c 0.0000 1.2389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 i 0.0000 0.7578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 18. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2680 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 1.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7217 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2783 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9967 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2389 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7578 0.0000 3. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9784 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5135 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4649 0.0000 0.0000 4. 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 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9756 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6971 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2785 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.9695 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6896 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2800 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.8466 0.9450 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8325 0.6244 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0140 0.3206 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.9744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.9629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0139 0.0000 c 0.6679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 i 0.2950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 10. H t 0.0189 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 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0080 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 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. Br t 0.0000 0.0000 3.0616 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 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0079 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 i 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 0.0130 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 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.0000 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 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. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9226 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 0.0000 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 --- 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 0.9775 0.9774 c 0.7098 0.7094 i 0.2677 0.2680 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. N t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C 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. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. Br 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. H 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. O 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 0.0180 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0180 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8806 3.0489 0.8317 8.0000 2. C 4.0000 2.8252 1.1748 8.0000 3. N 3.5737 2.2019 1.3719 7.8202 4. C 3.8958 3.1817 0.7141 7.9358 5. C 3.9094 3.4127 0.4967 7.8740 6. C 3.7891 3.3042 0.4849 7.7169 7. C 3.9368 3.4303 0.5065 7.9692 8. C 3.7739 3.2969 0.4769 7.6967 9. C 3.8948 3.3679 0.5269 7.8507 10. H 0.9629 0.6679 0.2950 1.9636 11. H 0.9744 0.6944 0.2800 1.9647 12. Br 0.8466 0.8325 0.0140 7.8164 13. H 0.9450 0.6244 0.3206 1.9059 14. H 0.9695 0.6896 0.2800 1.9650 15. H 0.9756 0.6971 0.2785 1.9720 16. H 0.9784 0.5135 0.4649 1.9728 17. O 2.0106 1.2391 0.7715 7.8664 18. H 1.0000 0.7217 0.2783 2.0000 19. H 0.9775 0.7098 0.2677 1.9909 20. H 0.9774 0.7094 0.2680 1.9908 $NRTSTR STR ! Wgt=13.29%; rhoNL=1.29144; D(0)=0.08079 LONE 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 16 S 4 5 S 4 9 D 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=7.54%; rhoNL=2.48248; D(0)=0.11199 LONE 12 3 17 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 S 4 5 D 4 9 D 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=7.02%; rhoNL=2.50187; D(0)=0.11243 LONE 12 3 17 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 9 S 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=5.20%; rhoNL=2.63792; D(0)=0.11545 LONE 3 2 12 3 17 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 T 2 17 S 3 4 S 3 16 S 4 5 D 4 9 D 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=4.92%; rhoNL=2.23458; D(0)=0.10626 LONE 1 1 12 3 17 1 END BOND S 1 18 S 1 19 S 1 20 S 2 3 T 2 17 D 3 4 S 3 16 S 4 5 S 4 9 D 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=4.74%; rhoNL=2.83360; D(0)=0.11965 LONE 3 1 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 S 3 4 S 3 16 D 4 5 S 4 9 S 5 6 S 5 15 D 6 7 S 6 14 S 7 8 S 7 13 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=4.67%; rhoNL=2.65732; D(0)=0.11587 LONE 3 2 12 3 17 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 T 2 17 S 3 4 S 3 16 D 4 5 S 4 9 S 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=4.45%; rhoNL=2.81824; D(0)=0.11933 LONE 3 1 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 S 3 4 S 3 16 S 4 5 D 4 9 D 5 6 S 5 15 S 6 7 S 6 14 D 7 8 S 7 13 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=3.91%; rhoNL=2.74270; D(0)=0.11772 LONE 8 1 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 S 3 4 S 3 16 S 4 5 D 4 9 D 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=3.82%; rhoNL=2.75065; D(0)=0.11789 LONE 6 1 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 S 3 4 S 3 16 D 4 5 S 4 9 S 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=3.15%; rhoNL=2.83006; D(0)=0.11958 LONE 12 4 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 16 S 4 5 S 4 9 D 5 6 S 5 15 S 6 7 S 6 14 D 7 8 S 7 13 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=3.08%; rhoNL=2.70735; D(0)=0.11696 LONE 4 1 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 S 4 5 S 4 9 D 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=3.02%; rhoNL=2.84388; D(0)=0.11987 LONE 12 4 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 16 S 4 5 S 4 9 S 5 6 S 5 15 D 6 7 S 6 14 S 7 8 S 7 13 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=2.45%; rhoNL=2.64375; D(0)=0.11557 LONE 3 1 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 S 3 4 S 3 16 D 4 5 S 4 9 S 5 6 S 5 15 D 6 7 S 6 14 S 7 8 S 7 12 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=2.25%; rhoNL=2.62459; D(0)=0.11515 LONE 3 1 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 S 3 4 S 3 16 S 4 5 D 4 9 D 5 6 S 5 15 S 6 7 S 6 14 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.80%; rhoNL=3.14626; D(0)=0.12608 LONE 1 1 12 3 17 1 20 1 END BOND S 1 2 S 1 18 S 1 19 S 2 3 D 2 17 D 3 4 S 3 16 S 4 5 S 4 9 D 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.80%; rhoNL=3.14632; D(0)=0.12608 LONE 1 1 12 3 17 1 19 1 END BOND S 1 2 S 1 18 S 1 20 S 2 3 D 2 17 D 3 4 S 3 16 S 4 5 S 4 9 D 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.61%; rhoNL=2.98539; D(0)=0.12281 LONE 8 1 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 16 S 4 5 S 4 9 D 5 6 S 5 15 D 6 7 S 7 12 S 7 13 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.54%; rhoNL=2.98485; D(0)=0.12280 LONE 6 1 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 16 S 4 5 S 4 9 D 5 6 S 5 15 S 6 14 D 7 8 S 7 12 S 7 13 D 8 9 S 9 10 END END STR ! Wgt=1.48%; rhoNL=3.17322; D(0)=0.12662 LONE 4 1 5 1 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 16 S 4 9 S 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.40%; rhoNL=2.92477; D(0)=0.12156 LONE 7 1 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 16 S 4 5 S 4 9 T 5 6 S 6 14 S 7 8 S 7 12 S 7 13 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.39%; rhoNL=2.62153; D(0)=0.11509 LONE 10 1 12 3 17 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 16 S 4 5 S 4 9 D 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 D 8 9 S 8 11 S 9 17 END END STR ! Wgt=1.36%; rhoNL=3.78455; D(0)=0.13827 LONE 1 1 9 1 12 3 17 1 END BOND S 1 18 S 1 19 S 1 20 S 2 3 T 2 17 T 3 4 S 4 5 D 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.34%; rhoNL=3.16964; D(0)=0.12654 LONE 4 1 9 1 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 16 S 4 5 D 5 6 S 5 15 S 6 7 S 6 14 S 7 8 S 7 12 S 7 13 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.31%; rhoNL=2.90561; D(0)=0.12116 LONE 7 1 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 16 S 4 5 S 4 9 D 5 6 S 5 15 S 6 7 S 6 14 S 7 12 S 7 13 T 8 9 S 8 11 END END STR ! Wgt=1.30%; rhoNL=3.23036; D(0)=0.12775 LONE 12 3 14 1 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 16 S 4 9 T 5 6 S 5 15 S 6 7 S 7 8 S 7 12 S 7 13 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.09%; rhoNL=3.19063; D(0)=0.12696 LONE 7 1 8 1 12 3 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 16 S 4 5 S 4 9 D 5 6 S 5 15 S 6 7 S 6 14 S 7 12 S 7 13 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.04%; rhoNL=3.23814; D(0)=0.12790 LONE 12 3 15 1 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 16 S 4 5 S 4 9 T 5 6 S 6 14 S 7 8 S 7 12 S 7 13 D 8 9 S 8 11 S 9 10 END END $END NBO analysis completed in 36.56 CPU seconds (42 wall seconds) Maximum scratch memory used by NBO was 54507099 words (415.86 MB) Maximum scratch memory used by G16NBO was 68666 words (0.52 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556788/Gau-587.EUF" Read unf file /scratch/webmo-13362/556788/Gau-587.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C8H9ONBr(+1) para brominated arenium acetanilide in water NAtoms= 20 NBasis= 198 NBsUse= 198 ICharg= 1 Multip= 1 NE= 106 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= -3011.77665323 dipole= -2.201519438332 2.146386463753 0.738347171822 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C8H9Br1N1O1(1+)\BESSELMAN\14-J an-2021\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM, Solvent=Water) Geom=Connectivity\\C8H9ONBr(+1) para brominated arenium acetanilide in water\\1,1\C\C,1,1.503558283\N,2,1.441601208,1,112.710 8378\C,3,1.340108322,2,129.79705,1,178.7996826,0\C,4,1.44444887,3,116. 7378649,2,-179.3288127,0\C,5,1.349657993,4,120.5199248,3,-179.3186807, 0\C,6,1.480121892,5,121.6308713,4,-0.80825374,0\C,7,1.480135137,6,115. 5635836,5,1.06908892,0\C,4,1.441209325,5,120.2096354,6,0.44927545,0\H, 9,1.078980173,4,119.1686292,5,179.8116037,0\H,8,1.084742717,9,120.1836 409,4,179.965713,0\Br,7,2.016175291,6,107.1284396,5,120.0803937,0\H,7, 1.093930629,6,111.8132943,5,-128.1425606,0\H,6,1.084418615,7,117.61762 97,8,-179.7686527,0\H,5,1.085197276,6,120.6333337,7,179.3904957,0\H,3, 1.017185015,4,115.7153891,5,0.15996218,0\O,2,1.208389728,3,121.5977884 ,4,-1.07957129,0\H,1,1.089656501,2,108.7554008,3,-179.3872653,0\H,1,1. 095981837,2,110.5541637,3,-58.97258972,0\H,1,1.096051245,2,110.5070437 ,3,60.31898908,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-3011.7766532\ RMSD=6.738e-09\Dipole=0.8834082,1.4679851,-2.6577112\Quadrupole=-8.605 9162,-10.1672891,18.7732053,1.6605763,1.4742588,-0.9541976\PG=C01 [X(C 8H9Br1N1O1)]\\@ The archive entry for this job was punched. REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 14 minutes 33.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 17.4 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 06:56:17 2021.