Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/475497/Gau-25820.inp" -scrdir="/scratch/webmo-13362/475497/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25821. 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 13-Apr-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------------------------------- C9H8O2Br S,S bromonium of trans-cinnamic acid --------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 O 14 B14 13 A13 1 D12 0 O 14 B15 13 A14 1 D13 0 H 16 B16 14 A15 13 D14 0 Br 1 B17 2 A16 3 D15 0 H 13 B18 1 A17 2 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.39296 B2 1.43399 B3 1.38091 B4 1.40437 B5 1.40976 B6 1.43319 B7 1.08473 B8 1.08484 B9 1.08655 B10 1.08474 B11 1.08621 B12 1.47335 B13 1.53065 B14 1.20651 B15 1.33222 B16 0.97819 B17 2.63122 B18 1.0875 B19 1.08896 A1 117.51741 A2 120.34172 A3 119.29291 A4 121.57285 A5 119.12306 A6 120.23496 A7 120.38704 A8 119.30209 A9 120.16667 A10 120.6262 A11 128.04736 A12 112.44383 A13 122.7734 A14 110.31048 A15 108.62725 A16 119.23619 A17 117.3687 A18 118.57807 D1 -178.05999 D2 -0.56037 D3 0.08328 D4 0.72032 D5 178.96509 D6 179.91007 D7 -179.80851 D8 179.92546 D9 179.90157 D10 179.50718 D11 -148.57344 D12 -7.96613 D13 171.66263 D14 179.06763 D15 -121.78259 D16 -15.52077 D17 0.38332 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 1.392963 3 6 0 1.271764 0.000000 2.055493 4 6 0 1.340122 -0.040345 3.434118 5 6 0 0.150864 -0.069392 4.180498 6 6 0 -1.112972 -0.060106 3.555946 7 6 0 -1.196921 -0.026650 2.180809 8 1 0 -2.168565 -0.010176 1.698848 9 1 0 -2.013607 -0.078977 4.160405 10 1 0 0.204455 -0.097973 5.265351 11 1 0 2.300481 -0.047023 3.938419 12 1 0 2.177891 0.024619 1.457015 13 6 0 -1.160223 -0.009980 -0.908045 14 6 0 -0.870077 -0.745147 -2.218855 15 8 0 0.232521 -1.130439 -2.521345 16 8 0 -1.989342 -0.886138 -2.927505 17 1 0 -1.773655 -1.344371 -3.764376 18 35 0 -1.209320 1.951757 -1.285119 19 1 0 -2.125177 -0.276717 -0.483353 20 1 0 0.956270 -0.006398 -0.520912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392963 0.000000 3 C 2.417113 1.433991 0.000000 4 C 3.686560 2.442104 1.380909 0.000000 5 C 4.183795 2.792477 2.403514 1.404372 0.000000 6 C 3.726536 2.433273 2.818145 2.456197 1.409763 7 C 2.487822 1.433190 2.472008 2.829763 2.411868 8 H 2.754788 2.190055 3.458781 3.914455 3.397329 9 H 4.622750 3.423388 3.902635 3.431688 2.164585 10 H 5.270229 3.879019 3.384071 2.155568 1.086552 11 H 4.561312 3.431293 2.146132 1.084737 2.163321 12 H 2.620440 2.178972 1.086208 2.148258 3.396327 13 C 1.473351 2.576985 3.833695 5.010692 5.255069 14 C 2.497117 3.789130 4.838675 6.110469 6.515419 15 O 2.772930 4.080903 4.827563 6.154887 6.785808 16 O 3.648700 4.838302 6.020824 7.229865 7.468016 17 H 4.373066 5.617056 6.704683 7.950749 8.273473 18 Br 2.631224 3.527596 4.596174 5.721829 5.983988 19 H 2.196948 2.848422 4.249884 5.235527 5.193732 20 H 1.088964 2.139489 2.595658 3.973759 4.770315 6 7 8 9 10 6 C 0.000000 7 C 1.378104 0.000000 8 H 2.136723 1.084735 0.000000 9 H 1.084836 2.142082 2.467390 0.000000 10 H 2.158497 3.388708 4.284726 2.478117 0.000000 11 H 3.434839 3.914260 4.998941 4.319914 2.481264 12 H 3.904161 3.451936 4.353317 4.988758 4.291025 13 C 4.464523 3.089117 2.795110 5.140254 6.323045 14 C 5.820362 4.469912 4.192212 6.515090 7.588596 15 O 6.315809 5.037054 4.982994 7.127163 7.854897 16 O 6.594354 5.240375 4.711960 7.133763 8.518030 17 H 7.461431 6.116717 5.637627 8.028758 9.327507 18 Br 5.243357 3.990853 3.697755 5.867239 7.007767 19 H 4.169822 2.832305 2.198846 4.649305 6.205379 20 H 4.572245 3.454843 3.833007 5.544382 5.835619 11 12 13 14 15 11 H 0.000000 12 H 2.485463 0.000000 13 C 5.955339 4.091175 0.000000 14 C 6.960736 4.836804 1.530646 0.000000 15 O 6.868683 4.576677 2.407884 1.206513 0.000000 16 O 8.139264 6.117134 2.352299 1.332223 2.271855 17 H 8.809923 6.689676 3.211779 1.887897 2.369732 18 Br 6.602967 4.765119 1.998251 2.874063 3.620372 19 H 6.260293 4.729929 1.087496 2.192412 3.231253 20 H 4.657702 2.324977 2.151611 2.600828 2.406037 16 17 18 19 20 16 O 0.000000 17 H 0.978188 0.000000 18 Br 3.370388 4.162890 0.000000 19 H 2.522643 3.468222 2.539236 0.000000 20 H 3.904134 4.445528 3.017973 3.093509 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] 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 -0.140687 0.590153 -0.394029 2 6 0 -1.484056 0.343700 -0.120230 3 6 0 -2.440738 0.691768 -1.130150 4 6 0 -3.790857 0.509724 -0.904434 5 6 0 -4.216055 -0.030892 0.319985 6 6 0 -3.297175 -0.391264 1.326575 7 6 0 -1.947122 -0.209247 1.118258 8 1 0 -1.238134 -0.494512 1.888069 9 1 0 -3.656733 -0.810473 2.260305 10 1 0 -5.278151 -0.177110 0.496525 11 1 0 -4.517720 0.777959 -1.663627 12 1 0 -2.087822 1.106676 -2.069910 13 6 0 1.024036 0.335450 0.471598 14 6 0 2.151945 1.345241 0.245718 15 8 0 2.134784 2.154197 -0.649251 16 8 0 3.102780 1.189949 1.165835 17 1 0 3.816237 1.835612 0.989911 18 35 0 1.570041 -1.408232 -0.337388 19 1 0 0.832423 0.150990 1.526068 20 1 0 0.122208 1.038023 -1.351182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1882226 0.3725423 0.3303274 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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 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 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 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.5484671660D+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 **** 16 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 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 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 **** 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 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 927.8567287658 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. One-electron integrals computed using PRISM. NBasis= 211 RedAO= T EigKep= 4.92D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3069.65141352 A.U. after 15 cycles NFock= 15 Conv=0.74D-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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.08362 -62.04510 -56.56642 -56.56194 -56.56146 Alpha occ. eigenvalues -- -19.34899 -19.29730 -10.48554 -10.44600 -10.43651 Alpha occ. eigenvalues -- -10.40128 -10.39438 -10.39393 -10.39348 -10.37433 Alpha occ. eigenvalues -- -10.37231 -8.75580 -6.71100 -6.69681 -6.69511 Alpha occ. eigenvalues -- -2.82629 -2.82278 -2.82142 -2.81012 -2.81007 Alpha occ. eigenvalues -- -1.26197 -1.17632 -1.05890 -1.01898 -0.95679 Alpha occ. eigenvalues -- -0.93707 -0.89102 -0.85126 -0.79677 -0.78407 Alpha occ. eigenvalues -- -0.74016 -0.71047 -0.67624 -0.65242 -0.64288 Alpha occ. eigenvalues -- -0.62905 -0.62109 -0.60861 -0.60503 -0.58397 Alpha occ. eigenvalues -- -0.56946 -0.54772 -0.54286 -0.53747 -0.52377 Alpha occ. eigenvalues -- -0.47659 -0.47007 -0.45381 -0.44053 -0.43954 Alpha occ. eigenvalues -- -0.42829 Alpha virt. eigenvalues -- -0.30593 -0.20579 -0.18108 -0.15396 -0.11029 Alpha virt. eigenvalues -- -0.06425 -0.06029 -0.05128 -0.02486 -0.01828 Alpha virt. eigenvalues -- -0.00234 0.00751 0.02988 0.03869 0.04875 Alpha virt. eigenvalues -- 0.07326 0.09071 0.12477 0.12896 0.13268 Alpha virt. eigenvalues -- 0.14927 0.17600 0.21087 0.23724 0.26552 Alpha virt. eigenvalues -- 0.26921 0.28158 0.29692 0.31418 0.32170 Alpha virt. eigenvalues -- 0.32937 0.33762 0.34848 0.35726 0.36240 Alpha virt. eigenvalues -- 0.37514 0.38254 0.40545 0.41263 0.41929 Alpha virt. eigenvalues -- 0.43156 0.43384 0.44210 0.45212 0.45886 Alpha virt. eigenvalues -- 0.48670 0.49472 0.51300 0.53124 0.58683 Alpha virt. eigenvalues -- 0.59222 0.60456 0.61191 0.63933 0.65996 Alpha virt. eigenvalues -- 0.66578 0.67079 0.69592 0.70063 0.70571 Alpha virt. eigenvalues -- 0.73632 0.74704 0.75353 0.76746 0.77935 Alpha virt. eigenvalues -- 0.79829 0.82661 0.83778 0.84912 0.88218 Alpha virt. eigenvalues -- 0.90215 0.92663 0.93971 0.95949 0.97455 Alpha virt. eigenvalues -- 1.00633 1.04518 1.06245 1.09242 1.12929 Alpha virt. eigenvalues -- 1.15446 1.20089 1.24386 1.24697 1.25378 Alpha virt. eigenvalues -- 1.26707 1.28918 1.30586 1.31246 1.32304 Alpha virt. eigenvalues -- 1.36489 1.39976 1.45471 1.48138 1.54839 Alpha virt. eigenvalues -- 1.56942 1.60747 1.61382 1.62857 1.63792 Alpha virt. eigenvalues -- 1.67582 1.69533 1.71035 1.72871 1.74241 Alpha virt. eigenvalues -- 1.74971 1.77632 1.78065 1.80624 1.85025 Alpha virt. eigenvalues -- 1.87780 1.90422 1.91422 1.94432 1.97369 Alpha virt. eigenvalues -- 1.97783 1.99885 2.04714 2.08473 2.11010 Alpha virt. eigenvalues -- 2.12992 2.19509 2.25678 2.28602 2.29037 Alpha virt. eigenvalues -- 2.32432 2.36778 2.41325 2.44247 2.45019 Alpha virt. eigenvalues -- 2.51601 2.53407 2.56016 2.56591 2.62118 Alpha virt. eigenvalues -- 2.64698 2.73588 2.74847 2.83801 2.91269 Alpha virt. eigenvalues -- 3.01497 3.21032 3.72909 3.88856 3.91689 Alpha virt. eigenvalues -- 3.93513 3.96715 4.05572 4.13361 4.13799 Alpha virt. eigenvalues -- 4.23009 4.34726 4.52518 8.46483 73.10934 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.08362 -62.04510 -56.56642 -56.56194 -56.56146 1 1 C 1S 0.00001 0.00005 0.00018 -0.00005 0.00003 2 2S 0.00003 0.00020 0.00136 -0.00045 0.00007 3 2PX 0.00007 0.00064 -0.00018 0.00033 -0.00013 4 2PY -0.00001 -0.00007 0.00001 0.00009 -0.00001 5 2PZ 0.00005 0.00046 -0.00010 0.00020 0.00011 6 3S -0.00009 -0.00064 -0.01211 0.00186 -0.00068 7 3PX 0.00109 0.00945 -0.01216 -0.00137 0.00375 8 3PY -0.00012 -0.00106 0.00330 -0.00131 0.00004 9 3PZ -0.00021 -0.00179 -0.00367 -0.00132 -0.00066 10 4XX 0.00002 0.00016 -0.00034 0.00013 0.00003 11 4YY 0.00001 0.00009 -0.00006 0.00014 0.00000 12 4ZZ 0.00004 0.00030 0.00019 -0.00012 0.00014 13 4XY -0.00000 -0.00004 0.00064 -0.00019 -0.00013 14 4XZ -0.00001 -0.00004 -0.00011 -0.00009 0.00000 15 4YZ 0.00000 0.00002 0.00018 -0.00002 0.00001 16 2 C 1S -0.00003 -0.00029 0.00004 -0.00006 0.00001 17 2S -0.00009 -0.00076 -0.00006 -0.00000 -0.00014 18 2PX -0.00008 -0.00067 0.00017 -0.00027 0.00013 19 2PY 0.00004 0.00034 0.00001 0.00019 -0.00019 20 2PZ 0.00000 0.00001 -0.00007 -0.00011 0.00003 21 3S 0.00099 0.00849 -0.00226 -0.00099 0.00322 22 3PX 0.00100 0.00864 -0.00272 0.00073 0.00119 23 3PY 0.00012 0.00100 -0.00227 -0.00086 0.00107 24 3PZ -0.00012 -0.00105 0.00289 0.00226 -0.00074 25 4XX -0.00006 -0.00046 0.00020 -0.00026 0.00016 26 4YY -0.00008 -0.00069 0.00015 -0.00018 0.00008 27 4ZZ -0.00009 -0.00075 0.00022 -0.00022 0.00009 28 4XY 0.00001 0.00012 -0.00012 0.00009 0.00001 29 4XZ -0.00002 -0.00015 0.00010 -0.00006 0.00006 30 4YZ -0.00001 -0.00006 -0.00000 -0.00001 -0.00003 31 3 C 1S -0.00000 -0.00001 0.00002 -0.00002 0.00000 32 2S -0.00002 -0.00019 0.00012 -0.00018 0.00005 33 2PX 0.00002 0.00014 0.00017 0.00016 -0.00007 34 2PY -0.00001 -0.00010 0.00009 -0.00005 0.00003 35 2PZ 0.00001 0.00004 0.00003 0.00002 -0.00001 36 3S 0.00025 0.00221 0.00163 0.00291 -0.00085 37 3PX -0.00020 -0.00175 -0.00175 -0.00061 -0.00001 38 3PY -0.00006 -0.00048 -0.00016 -0.00031 -0.00007 39 3PZ 0.00021 0.00183 -0.00015 0.00115 -0.00044 40 4XX 0.00001 0.00005 0.00008 0.00013 -0.00005 41 4YY -0.00000 -0.00001 0.00004 -0.00002 0.00002 42 4ZZ 0.00002 0.00020 -0.00007 0.00002 -0.00005 43 4XY 0.00000 0.00003 0.00002 0.00001 -0.00000 44 4XZ 0.00001 0.00006 -0.00009 0.00004 -0.00004 45 4YZ -0.00001 -0.00008 0.00010 -0.00001 -0.00003 46 4 C 1S -0.00000 -0.00001 0.00003 0.00002 -0.00001 47 2S -0.00000 -0.00003 0.00016 0.00014 -0.00005 48 2PX -0.00001 -0.00010 -0.00004 -0.00005 0.00001 49 2PY 0.00000 0.00001 -0.00004 -0.00001 0.00002 50 2PZ -0.00000 -0.00002 0.00001 0.00004 -0.00002 51 3S -0.00017 -0.00147 -0.00188 -0.00160 0.00022 52 3PX -0.00008 -0.00067 -0.00127 -0.00099 0.00031 53 3PY -0.00003 -0.00024 -0.00008 0.00000 -0.00001 54 3PZ 0.00003 0.00026 0.00023 -0.00039 0.00016 55 4XX -0.00000 -0.00004 -0.00008 -0.00006 0.00002 56 4YY -0.00001 -0.00005 0.00006 0.00005 -0.00001 57 4ZZ 0.00000 0.00000 0.00004 0.00003 -0.00002 58 4XY -0.00000 -0.00003 0.00000 -0.00002 0.00001 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 60 4YZ -0.00000 -0.00001 0.00002 0.00001 -0.00001 61 5 C 1S -0.00000 -0.00001 0.00000 0.00000 -0.00000 62 2S -0.00000 -0.00004 0.00002 -0.00000 -0.00002 63 2PX -0.00001 -0.00005 -0.00001 -0.00000 -0.00002 64 2PY 0.00000 0.00001 0.00001 0.00002 -0.00001 65 2PZ -0.00000 -0.00001 -0.00005 -0.00006 0.00003 66 3S 0.00001 0.00010 -0.00036 0.00028 -0.00010 67 3PX 0.00003 0.00027 0.00015 0.00018 0.00011 68 3PY -0.00002 -0.00021 0.00001 -0.00001 0.00012 69 3PZ 0.00002 0.00019 0.00016 0.00007 -0.00018 70 4XX -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 71 4YY -0.00000 -0.00001 0.00000 0.00001 -0.00002 72 4ZZ -0.00000 -0.00003 0.00001 0.00000 0.00000 73 4XY -0.00000 -0.00002 0.00001 0.00000 0.00000 74 4XZ -0.00000 -0.00000 -0.00000 -0.00001 0.00000 75 4YZ -0.00000 -0.00003 0.00002 -0.00001 0.00000 76 6 C 1S -0.00000 -0.00002 0.00000 -0.00001 0.00001 77 2S -0.00002 -0.00015 0.00001 -0.00007 0.00006 78 2PX 0.00001 0.00007 0.00005 0.00007 -0.00006 79 2PY -0.00001 -0.00009 0.00002 -0.00001 0.00003 80 2PZ 0.00000 0.00001 0.00002 0.00001 0.00003 81 3S -0.00001 -0.00016 0.00045 0.00056 -0.00108 82 3PX 0.00004 0.00037 0.00009 0.00040 -0.00070 83 3PY 0.00006 0.00053 -0.00001 0.00016 -0.00024 84 3PZ 0.00002 0.00018 -0.00055 -0.00015 -0.00005 85 4XX 0.00002 0.00014 -0.00002 0.00006 -0.00006 86 4YY -0.00000 -0.00003 0.00001 -0.00002 0.00000 87 4ZZ -0.00000 -0.00004 0.00001 -0.00002 0.00003 88 4XY 0.00001 0.00009 -0.00003 0.00002 -0.00003 89 4XZ 0.00000 0.00001 -0.00002 -0.00001 0.00000 90 4YZ -0.00001 -0.00005 0.00001 -0.00001 0.00001 91 7 C 1S -0.00001 -0.00005 0.00002 0.00002 -0.00000 92 2S 0.00000 -0.00000 0.00009 0.00016 -0.00008 93 2PX -0.00002 -0.00020 -0.00004 -0.00010 0.00010 94 2PY 0.00003 0.00028 -0.00013 0.00002 -0.00010 95 2PZ 0.00003 0.00026 -0.00006 0.00009 -0.00011 96 3S 0.00002 0.00021 -0.00248 -0.00229 0.00134 97 3PX -0.00011 -0.00099 0.00058 0.00006 -0.00103 98 3PY -0.00002 -0.00021 -0.00022 -0.00021 0.00004 99 3PZ -0.00023 -0.00199 0.00203 0.00017 0.00029 100 4XX -0.00005 -0.00043 0.00012 -0.00013 0.00015 101 4YY -0.00002 -0.00014 0.00006 0.00003 -0.00002 102 4ZZ 0.00001 0.00010 -0.00010 0.00004 -0.00002 103 4XY -0.00000 -0.00004 -0.00001 -0.00001 0.00001 104 4XZ 0.00002 0.00018 -0.00002 0.00005 -0.00003 105 4YZ -0.00002 -0.00016 0.00003 -0.00001 0.00005 106 8 H 1S -0.00003 -0.00027 0.00007 -0.00007 0.00018 107 2S 0.00019 0.00165 -0.00088 0.00056 -0.00025 108 9 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 109 2S 0.00002 0.00012 0.00012 0.00005 -0.00001 110 10 H 1S 0.00000 0.00001 0.00004 0.00001 0.00002 111 2S 0.00001 0.00010 0.00003 0.00002 0.00007 112 11 H 1S 0.00000 0.00003 0.00003 -0.00002 0.00002 113 2S 0.00001 0.00011 -0.00015 -0.00023 0.00012 114 12 H 1S 0.00002 0.00016 0.00013 0.00009 -0.00001 115 2S 0.00010 0.00084 -0.00029 0.00016 -0.00007 116 13 C 1S 0.00006 0.00049 -0.00090 -0.00003 0.00012 117 2S 0.00029 0.00255 -0.00497 -0.00028 0.00055 118 2PX -0.00008 -0.00066 -0.00017 -0.00018 0.00019 119 2PY 0.00019 0.00165 0.00040 -0.00013 -0.00018 120 2PZ 0.00001 0.00008 0.00084 -0.00018 -0.00031 121 3S -0.00128 -0.01107 0.02764 0.00292 -0.00473 122 3PX 0.00001 0.00008 -0.00071 0.00164 -0.00173 123 3PY -0.00052 -0.00457 0.00445 0.00128 -0.00087 124 3PZ 0.00103 0.00893 -0.01338 0.00116 0.00326 125 4XX 0.00003 0.00027 -0.00093 0.00011 0.00005 126 4YY -0.00009 -0.00080 0.00009 0.00008 0.00009 127 4ZZ 0.00004 0.00028 -0.00129 -0.00010 0.00016 128 4XY 0.00002 0.00020 -0.00030 0.00006 -0.00017 129 4XZ 0.00001 0.00011 0.00023 -0.00010 -0.00000 130 4YZ -0.00004 -0.00036 0.00070 0.00011 0.00014 131 14 C 1S -0.00002 -0.00020 0.00032 0.00011 -0.00014 132 2S -0.00016 -0.00140 0.00147 0.00055 -0.00064 133 2PX -0.00005 -0.00046 0.00017 0.00015 -0.00010 134 2PY 0.00000 0.00001 -0.00034 -0.00004 0.00024 135 2PZ -0.00002 -0.00021 0.00010 -0.00002 0.00002 136 3S 0.00141 0.01235 -0.01600 -0.00276 0.00701 137 3PX -0.00059 -0.00510 0.00757 -0.00118 -0.00070 138 3PY -0.00001 -0.00022 0.00506 0.00298 -0.00187 139 3PZ -0.00100 -0.00853 0.00604 -0.00359 -0.00167 140 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0.10014 0.01441 -0.00686 176 17 H 1S -0.00825 -0.04625 0.10190 0.00901 -0.00683 177 2S 0.10848 0.00904 -0.07999 -0.01763 -0.00640 178 18 Br 1S -0.00151 0.00078 0.00039 0.00070 0.11402 179 2S 0.02216 -0.00980 0.00553 -0.00638 -1.83173 180 3S -0.05030 0.02130 -0.01991 0.01256 5.58444 181 4S -0.03016 0.01432 -0.00008 0.00930 -2.00198 182 5S -0.04543 -0.09742 -0.00140 -0.03218 2.33854 183 6S 0.01421 0.26496 -0.31841 0.00146 3.18523 184 7PX 0.00228 -0.00155 0.00106 -0.00089 0.00161 185 7PY -0.00497 0.00255 -0.00558 -0.00033 -0.00497 186 7PZ 0.00041 0.00012 -0.00134 -0.00045 -0.00120 187 8PX -0.00787 0.00504 -0.00398 0.00277 -0.00536 188 8PY 0.01695 -0.00854 0.02001 0.00148 0.01657 189 8PZ -0.00123 -0.00056 0.00508 0.00159 0.00396 190 9PX 0.04587 -0.00812 0.03138 -0.00050 0.02316 191 9PY -0.07842 0.02725 -0.12531 -0.02203 -0.06890 192 9PZ 0.00229 0.00826 -0.03680 -0.00745 -0.01576 193 10PX -0.01296 -0.08244 0.04140 -0.02464 -0.03212 194 10PY -0.11852 0.15077 -0.20429 0.01024 0.06857 195 10PZ 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4ZZ 0.00103 73 4XY 0.00053 74 4XZ 0.00005 75 4YZ 0.00101 76 6 C 1S 0.00075 77 2S 0.00526 78 2PX -0.00254 79 2PY 0.00297 80 2PZ -0.00011 81 3S -0.00308 82 3PX -0.01553 83 3PY -0.01837 84 3PZ -0.00307 85 4XX -0.00480 86 4YY 0.00085 87 4ZZ 0.00138 88 4XY -0.00314 89 4XZ -0.00017 90 4YZ 0.00166 91 7 C 1S 0.00161 92 2S -0.00052 93 2PX 0.00663 94 2PY -0.00891 95 2PZ -0.00808 96 3S -0.00299 97 3PX 0.02297 98 3PY 0.00664 99 3PZ 0.06135 100 4XX 0.01490 101 4YY 0.00518 102 4ZZ -0.00288 103 4XY 0.00140 104 4XZ -0.00581 105 4YZ 0.00540 106 8 H 1S 0.00935 107 2S -0.04950 108 9 H 1S -0.00079 109 2S -0.00498 110 10 H 1S -0.00026 111 2S -0.00255 112 11 H 1S -0.00129 113 2S -0.00441 114 12 H 1S -0.00525 115 2S -0.02579 116 13 C 1S -0.01611 117 2S -0.06210 118 2PX 0.02118 119 2PY -0.05319 120 2PZ -0.00344 121 3S 0.32834 122 3PX -0.00427 123 3PY 0.13576 124 3PZ -0.26330 125 4XX -0.01415 126 4YY 0.01055 127 4ZZ -0.01474 128 4XY -0.00274 129 4XZ -0.00265 130 4YZ 0.00448 131 14 C 1S 0.00543 132 2S 0.03995 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electrons): 1 2 3 4 5 6 1 C 5.207868 0.427199 -0.032634 0.007133 0.000290 0.007236 2 C 0.427199 4.667751 0.456318 -0.021262 -0.028456 -0.017350 3 C -0.032634 0.456318 4.962848 0.523966 -0.032053 -0.038595 4 C 0.007133 -0.021262 0.523966 4.856971 0.516930 -0.028457 5 C 0.000290 -0.028456 -0.032053 0.516930 4.842952 0.511026 6 C 0.007236 -0.017350 -0.038595 -0.028457 0.511026 4.844245 7 C -0.059492 0.477473 -0.053863 -0.036088 -0.034827 0.540649 8 H -0.011295 -0.040273 0.004357 0.000061 0.004277 -0.032489 9 H -0.000186 0.002997 0.000561 0.003584 -0.034436 0.366108 10 H -0.000001 0.000445 0.004315 -0.035484 0.363813 -0.035755 11 H -0.000182 0.002967 -0.031119 0.366072 -0.034543 0.003625 12 H -0.005730 -0.045041 0.364132 -0.032190 0.004120 0.000116 13 C 0.262857 -0.029875 0.005469 -0.000238 0.000009 0.000157 14 C -0.021993 0.003921 -0.000173 0.000001 0.000000 -0.000003 15 O 0.007858 0.001482 -0.000046 -0.000000 0.000000 0.000000 16 O 0.003409 -0.000016 0.000000 -0.000000 0.000000 -0.000000 17 H -0.000300 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 Br -0.014941 -0.009757 -0.001175 0.000020 0.000012 -0.000059 19 H -0.039026 -0.001484 0.000070 0.000002 -0.000001 0.000048 20 H 0.344652 -0.023061 -0.006074 0.000260 0.000004 -0.000114 7 8 9 10 11 12 1 C -0.059492 -0.011295 -0.000186 -0.000001 -0.000182 -0.005730 2 C 0.477473 -0.040273 0.002997 0.000445 0.002967 -0.045041 3 C -0.053863 0.004357 0.000561 0.004315 -0.031119 0.364132 4 C -0.036088 0.000061 0.003584 -0.035484 0.366072 -0.032190 5 C -0.034827 0.004277 -0.034436 0.363813 -0.034543 0.004120 6 C 0.540649 -0.032489 0.366108 -0.035755 0.003625 0.000116 7 C 4.955936 0.358942 -0.031957 0.004483 0.000499 0.004019 8 H 0.358942 0.516392 -0.004168 -0.000132 0.000012 -0.000096 9 H -0.031957 -0.004168 0.491269 -0.004132 -0.000114 0.000012 10 H 0.004483 -0.000132 -0.004132 0.487384 -0.004111 -0.000129 11 H 0.000499 0.000012 -0.000114 -0.004111 0.488543 -0.004018 12 H 0.004019 -0.000096 0.000012 -0.000129 -0.004018 0.497778 13 C -0.007632 0.004922 0.000001 -0.000000 0.000002 0.000215 14 C 0.000230 0.000097 -0.000000 -0.000000 -0.000000 -0.000004 15 O 0.000008 0.000002 -0.000000 0.000000 0.000000 -0.000005 16 O -0.000001 -0.000004 0.000000 0.000000 0.000000 -0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 Br -0.000507 0.000353 -0.000001 0.000000 -0.000000 -0.000027 19 H 0.002243 0.003579 0.000003 -0.000000 0.000000 0.000004 20 H 0.004343 -0.000009 0.000002 -0.000000 -0.000010 0.005288 13 14 15 16 17 18 1 C 0.262857 -0.021993 0.007858 0.003409 -0.000300 -0.014941 2 C -0.029875 0.003921 0.001482 -0.000016 -0.000000 -0.009757 3 C 0.005469 -0.000173 -0.000046 0.000000 -0.000000 -0.001175 4 C -0.000238 0.000001 -0.000000 -0.000000 0.000000 0.000020 5 C 0.000009 0.000000 0.000000 0.000000 0.000000 0.000012 6 C 0.000157 -0.000003 0.000000 -0.000000 0.000000 -0.000059 7 C -0.007632 0.000230 0.000008 -0.000001 0.000000 -0.000507 8 H 0.004922 0.000097 0.000002 -0.000004 -0.000000 0.000353 9 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 10 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 11 H 0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H 0.000215 -0.000004 -0.000005 -0.000000 -0.000000 -0.000027 13 C 5.508952 0.229672 -0.101810 -0.103081 0.009857 0.224825 14 C 0.229672 4.314238 0.580043 0.320217 -0.008486 -0.032496 15 O -0.101810 0.580043 7.973885 -0.074733 0.004817 0.000366 16 O -0.103081 0.320217 -0.074733 8.157893 0.231576 0.001042 17 H 0.009857 -0.008486 0.004817 0.231576 0.311046 -0.000540 18 Br 0.224825 -0.032496 0.000366 0.001042 -0.000540 34.775237 19 H 0.352510 -0.021220 0.001728 0.003871 -0.000334 -0.028941 20 H -0.048114 -0.003233 0.016735 0.000350 -0.000022 0.002101 19 20 1 C -0.039026 0.344652 2 C -0.001484 -0.023061 3 C 0.000070 -0.006074 4 C 0.000002 0.000260 5 C -0.000001 0.000004 6 C 0.000048 -0.000114 7 C 0.002243 0.004343 8 H 0.003579 -0.000009 9 H 0.000003 0.000002 10 H -0.000000 -0.000000 11 H 0.000000 -0.000010 12 H 0.000004 0.005288 13 C 0.352510 -0.048114 14 C -0.021220 -0.003233 15 O 0.001728 0.016735 16 O 0.003871 0.000350 17 H -0.000334 -0.000022 18 Br -0.028941 0.002101 19 H 0.471778 0.003294 20 H 0.003294 0.442920 Mulliken charges: 1 1 C -0.082721 2 C 0.176021 3 C -0.126304 4 C -0.121280 5 C -0.079117 6 C -0.120387 7 C -0.124457 8 H 0.195474 9 H 0.210457 10 H 0.219305 11 H 0.212378 12 H 0.211557 13 C -0.308697 14 C 0.639187 15 O -0.410331 16 O -0.540523 17 H 0.452386 18 Br 0.084486 19 H 0.251876 20 H 0.260688 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.177967 2 C 0.176021 3 C 0.085253 4 C 0.091098 5 C 0.140188 6 C 0.090070 7 C 0.071017 13 C -0.056821 14 C 0.639187 15 O -0.410331 16 O -0.088137 18 Br 0.084486 Electronic spatial extent (au): = 3216.0237 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9253 Y= 0.9955 Z= 1.4948 Tot= 6.1915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.7761 YY= -75.8129 ZZ= -68.7717 XY= 2.6137 XZ= 3.2910 YZ= 0.1107 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 30.3441 YY= -18.6926 ZZ= -11.6515 XY= 2.6137 XZ= 3.2910 YZ= 0.1107 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.0057 YYY= -40.9797 ZZZ= -6.3463 XYY= 38.9924 XXY= 14.3277 XXZ= 13.6499 XZZ= -0.7078 YZZ= -9.8796 YYZ= 2.6070 XYZ= 27.3010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1798.5831 YYYY= -590.0001 ZZZZ= -354.0297 XXXY= 92.6262 XXXZ= 37.5547 YYYX= -38.2678 YYYZ= 44.4105 ZZZX= -10.7294 ZZZY= -6.2485 XXYY= -518.9975 XXZZ= -467.3618 YYZZ= -156.4536 XXYZ= 9.3870 YYXZ= 26.4268 ZZXY= -12.1475 N-N= 9.278567287658D+02 E-N=-9.129519981088D+03 KE= 3.049278044514D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.083617 583.642315 2 O -62.045100 119.585860 3 O -56.566424 117.114792 4 O -56.561937 117.145244 5 O -56.561457 117.146541 6 O -19.348990 29.025271 7 O -19.297304 29.026403 8 O -10.485541 15.886766 9 O -10.446004 15.883817 10 O -10.436509 15.887979 11 O -10.401277 15.879834 12 O -10.394377 15.881350 13 O -10.393933 15.881014 14 O -10.393480 15.880904 15 O -10.374328 15.880305 16 O -10.372305 15.880151 17 O -8.755803 27.621587 18 O -6.710999 26.124181 19 O -6.696812 26.148769 20 O -6.695113 26.150393 21 O -2.826290 21.387454 22 O -2.822783 21.396558 23 O -2.821425 21.397697 24 O -2.810116 21.405924 25 O -2.810074 21.405715 26 O -1.261967 2.504028 27 O -1.176320 2.819533 28 O -1.058898 1.545640 29 O -1.018979 1.825011 30 O -0.956792 2.052919 31 O -0.937066 1.637846 32 O -0.891023 2.886536 33 O -0.851259 1.765478 34 O -0.796768 1.487360 35 O -0.784070 1.686806 36 O -0.740161 1.627238 37 O -0.710474 1.089200 38 O -0.676237 1.446553 39 O -0.652418 1.519730 40 O -0.642883 1.610471 41 O -0.629046 2.162879 42 O -0.621095 1.704193 43 O -0.608610 1.248848 44 O -0.605035 1.474839 45 O -0.583973 1.483798 46 O -0.569463 1.338616 47 O -0.547716 2.048626 48 O -0.542860 1.795130 49 O -0.537472 1.603018 50 O -0.523768 1.423107 51 O -0.476592 1.734759 52 O -0.470070 2.270875 53 O -0.453815 2.414434 54 O -0.440526 2.115451 55 O -0.439539 1.181787 56 O -0.428286 2.467491 57 V -0.305932 1.620219 58 V -0.205791 2.269695 59 V -0.181081 1.378352 60 V -0.153963 1.660710 61 V -0.110291 1.954946 62 V -0.064251 1.134644 63 V -0.060291 1.161323 64 V -0.051281 1.295763 65 V -0.024857 1.322467 66 V -0.018280 1.668853 67 V -0.002337 1.248732 68 V 0.007514 1.270583 69 V 0.029882 1.628848 70 V 0.038686 1.455596 71 V 0.048748 1.606607 72 V 0.073263 1.891848 73 V 0.090709 1.874116 74 V 0.124775 1.815233 75 V 0.128955 1.653747 76 V 0.132682 1.863072 77 V 0.149273 1.915623 78 V 0.176001 1.848186 79 V 0.210874 1.813632 80 V 0.237243 2.259859 81 V 0.265520 1.879460 82 V 0.269208 2.088376 83 V 0.281582 2.130745 84 V 0.296923 2.358062 85 V 0.314184 2.536396 86 V 0.321698 2.554697 87 V 0.329373 2.222290 88 V 0.337620 2.622463 89 V 0.348479 2.851885 90 V 0.357263 2.469640 91 V 0.362402 2.134311 92 V 0.375136 2.258337 93 V 0.382536 2.031786 94 V 0.405448 2.172773 95 V 0.412627 2.330392 96 V 0.419286 2.126750 97 V 0.431563 2.063809 98 V 0.433835 2.273324 99 V 0.442098 1.997338 100 V 0.452119 2.108710 101 V 0.458861 2.238879 102 V 0.486702 2.247790 103 V 0.494719 2.320307 104 V 0.512998 2.879466 105 V 0.531241 2.670893 106 V 0.586831 2.411802 107 V 0.592218 2.303154 108 V 0.604562 2.472155 109 V 0.611908 2.517477 110 V 0.639328 2.702399 111 V 0.659959 2.859108 112 V 0.665779 2.683255 113 V 0.670789 2.777990 114 V 0.695917 2.563756 115 V 0.700630 2.633279 116 V 0.705709 2.684194 117 V 0.736324 2.831054 118 V 0.747038 2.597891 119 V 0.753527 2.694048 120 V 0.767456 2.589481 121 V 0.779346 2.779392 122 V 0.798293 2.961304 123 V 0.826607 2.802912 124 V 0.837782 2.583891 125 V 0.849121 2.469699 126 V 0.882182 2.354689 127 V 0.902147 2.439426 128 V 0.926627 3.044037 129 V 0.939713 2.539308 130 V 0.959487 2.440356 131 V 0.974552 2.452592 132 V 1.006330 2.352424 133 V 1.045181 2.947547 134 V 1.062451 2.427562 135 V 1.092424 2.775840 136 V 1.129294 2.660689 137 V 1.154456 2.676905 138 V 1.200889 2.626342 139 V 1.243862 2.617195 140 V 1.246971 2.636120 141 V 1.253775 2.587278 142 V 1.267067 2.651750 143 V 1.289178 2.683248 144 V 1.305864 2.707318 145 V 1.312462 2.846636 146 V 1.323041 3.448031 147 V 1.364891 2.777311 148 V 1.399761 4.667290 149 V 1.454709 3.040627 150 V 1.481376 3.266995 151 V 1.548394 3.104768 152 V 1.569419 2.993574 153 V 1.607469 3.113560 154 V 1.613818 3.363223 155 V 1.628574 3.082283 156 V 1.637917 3.098137 157 V 1.675825 3.229137 158 V 1.695325 3.344074 159 V 1.710346 3.154103 160 V 1.728706 3.237444 161 V 1.742410 3.356284 162 V 1.749712 3.387077 163 V 1.776324 3.451722 164 V 1.780647 3.472052 165 V 1.806240 3.325020 166 V 1.850254 3.484908 167 V 1.877801 3.515447 168 V 1.904221 3.430965 169 V 1.914217 3.627613 170 V 1.944324 3.663239 171 V 1.973686 3.377203 172 V 1.977832 3.553687 173 V 1.998853 3.592253 174 V 2.047143 3.491609 175 V 2.084731 3.669632 176 V 2.110101 3.592831 177 V 2.129925 3.567774 178 V 2.195093 3.796789 179 V 2.256777 3.713718 180 V 2.286016 3.927134 181 V 2.290368 3.794908 182 V 2.324322 4.184861 183 V 2.367782 4.139910 184 V 2.413255 4.073873 185 V 2.442466 4.316975 186 V 2.450191 3.930686 187 V 2.516014 4.061290 188 V 2.534067 4.241906 189 V 2.560159 4.544898 190 V 2.565912 4.529260 191 V 2.621184 4.870887 192 V 2.646978 4.599413 193 V 2.735879 4.712227 194 V 2.748475 4.729046 195 V 2.838015 5.111347 196 V 2.912693 4.931662 197 V 3.014975 4.991427 198 V 3.210321 5.223598 199 V 3.729092 10.595427 200 V 3.888556 10.206892 201 V 3.916893 10.212754 202 V 3.935127 10.184409 203 V 3.967150 10.411839 204 V 4.055717 10.258329 205 V 4.133614 10.633016 206 V 4.137992 10.809683 207 V 4.230091 10.206682 208 V 4.347262 10.475531 209 V 4.525182 10.401829 210 V 8.464832 33.338264 211 V 73.109340 337.773290 Total kinetic energy from orbitals= 3.049278044514D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/475497/Gau-25821.EIn" output file "/scratch/webmo-13362/475497/Gau-25821.EOu" message file "/scratch/webmo-13362/475497/Gau-25821.EMs" fchk file "/scratch/webmo-13362/475497/Gau-25821.EFC" mat. el file "/scratch/webmo-13362/475497/Gau-25821.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/475497/Gau-25821.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 72 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 72 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 72 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 184 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 184 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 184 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 216 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 42 to matrix element file. Write BOND TYPES from file 0 offset 0 length 42 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 22366 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 22366 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 22366 length 22366 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 22366 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 44521 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 67098 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 211 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 44521 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 22366 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 22366 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 22366 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 22366 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: C9H8O2Br S,S bromonium of trans-cinnamic acid NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.44597 2 C 1 s Val( 2s) 1.00111 -0.34455 3 C 1 s Ryd( 3s) 0.00160 0.87135 4 C 1 s Ryd( 4s) 0.00008 4.06670 5 C 1 px Val( 2p) 1.04054 -0.21712 6 C 1 px Ryd( 3p) 0.00375 0.62316 7 C 1 py Val( 2p) 0.74975 -0.31244 8 C 1 py Ryd( 3p) 0.00402 0.53322 9 C 1 pz Val( 2p) 1.14440 -0.28550 10 C 1 pz Ryd( 3p) 0.00476 0.78695 11 C 1 dxy Ryd( 3d) 0.00088 1.79836 12 C 1 dxz Ryd( 3d) 0.00108 2.06267 13 C 1 dyz Ryd( 3d) 0.00060 1.74417 14 C 1 dx2y2 Ryd( 3d) 0.00074 2.09684 15 C 1 dz2 Ryd( 3d) 0.00092 1.84296 16 C 2 s Cor( 1s) 2.00000 -10.40124 17 C 2 s Val( 2s) 0.89380 -0.26052 18 C 2 s Ryd( 3s) 0.00050 0.83558 19 C 2 s Ryd( 4s) 0.00009 4.07578 20 C 2 px Val( 2p) 1.08977 -0.21776 21 C 2 px Ryd( 3p) 0.00500 0.96297 22 C 2 py Val( 2p) 1.04678 -0.28770 23 C 2 py Ryd( 3p) 0.00102 0.57823 24 C 2 pz Val( 2p) 1.09539 -0.23063 25 C 2 pz Ryd( 3p) 0.00434 0.88182 26 C 2 dxy Ryd( 3d) 0.00040 1.83311 27 C 2 dxz Ryd( 3d) 0.00071 2.20791 28 C 2 dyz Ryd( 3d) 0.00063 1.92353 29 C 2 dx2y2 Ryd( 3d) 0.00064 2.12750 30 C 2 dz2 Ryd( 3d) 0.00076 2.04111 31 C 3 s Cor( 1s) 2.00000 -10.39391 32 C 3 s Val( 2s) 0.98078 -0.28864 33 C 3 s Ryd( 3s) 0.00056 1.02340 34 C 3 s Ryd( 4s) 0.00006 3.90811 35 C 3 px Val( 2p) 1.06562 -0.18709 36 C 3 px Ryd( 3p) 0.00374 0.63475 37 C 3 py Val( 2p) 0.90736 -0.27898 38 C 3 py Ryd( 3p) 0.00114 0.52317 39 C 3 pz Val( 2p) 1.12455 -0.23316 40 C 3 pz Ryd( 3p) 0.00415 0.83649 41 C 3 dxy Ryd( 3d) 0.00067 1.80396 42 C 3 dxz Ryd( 3d) 0.00094 2.11180 43 C 3 dyz Ryd( 3d) 0.00063 1.82297 44 C 3 dx2y2 Ryd( 3d) 0.00062 2.13316 45 C 3 dz2 Ryd( 3d) 0.00072 1.94852 46 C 4 s Cor( 1s) 2.00000 -10.37228 47 C 4 s Val( 2s) 0.98415 -0.27939 48 C 4 s Ryd( 3s) 0.00062 1.09347 49 C 4 s Ryd( 4s) 0.00005 3.82401 50 C 4 px Val( 2p) 1.12891 -0.19507 51 C 4 px Ryd( 3p) 0.00493 0.71639 52 C 4 py Val( 2p) 0.98951 -0.26586 53 C 4 py Ryd( 3p) 0.00105 0.49422 54 C 4 pz Val( 2p) 1.12241 -0.21562 55 C 4 pz Ryd( 3p) 0.00450 0.73571 56 C 4 dxy Ryd( 3d) 0.00052 1.78020 57 C 4 dxz Ryd( 3d) 0.00090 2.09540 58 C 4 dyz Ryd( 3d) 0.00060 1.88694 59 C 4 dx2y2 Ryd( 3d) 0.00074 2.08346 60 C 4 dz2 Ryd( 3d) 0.00072 1.98433 61 C 5 s Cor( 1s) 2.00000 -10.39434 62 C 5 s Val( 2s) 1.00088 -0.29984 63 C 5 s Ryd( 3s) 0.00043 1.05220 64 C 5 s Ryd( 4s) 0.00005 3.85704 65 C 5 px Val( 2p) 1.20662 -0.22653 66 C 5 px Ryd( 3p) 0.00545 0.93333 67 C 5 py Val( 2p) 0.84413 -0.26621 68 C 5 py Ryd( 3p) 0.00075 0.47303 69 C 5 pz Val( 2p) 1.01353 -0.19196 70 C 5 pz Ryd( 3p) 0.00308 0.53817 71 C 5 dxy Ryd( 3d) 0.00051 1.69074 72 C 5 dxz Ryd( 3d) 0.00083 2.09405 73 C 5 dyz Ryd( 3d) 0.00062 1.95637 74 C 5 dx2y2 Ryd( 3d) 0.00097 1.95052 75 C 5 dz2 Ryd( 3d) 0.00080 2.04252 76 C 6 s Cor( 1s) 2.00000 -10.37431 77 C 6 s Val( 2s) 0.98400 -0.28115 78 C 6 s Ryd( 3s) 0.00066 1.06882 79 C 6 s Ryd( 4s) 0.00005 3.84598 80 C 6 px Val( 2p) 1.06768 -0.17976 81 C 6 px Ryd( 3p) 0.00449 0.57652 82 C 6 py Val( 2p) 1.00071 -0.27083 83 C 6 py Ryd( 3p) 0.00121 0.53038 84 C 6 pz Val( 2p) 1.16470 -0.22901 85 C 6 pz Ryd( 3p) 0.00487 0.83792 86 C 6 dxy Ryd( 3d) 0.00048 1.82081 87 C 6 dxz Ryd( 3d) 0.00085 2.12230 88 C 6 dyz Ryd( 3d) 0.00069 1.82840 89 C 6 dx2y2 Ryd( 3d) 0.00066 2.11591 90 C 6 dz2 Ryd( 3d) 0.00080 1.93119 91 C 7 s Cor( 1s) 2.00000 -10.39345 92 C 7 s Val( 2s) 0.97441 -0.28524 93 C 7 s Ryd( 3s) 0.00053 1.04250 94 C 7 s Ryd( 4s) 0.00006 3.89116 95 C 7 px Val( 2p) 1.13290 -0.20892 96 C 7 px Ryd( 3p) 0.00392 0.75944 97 C 7 py Val( 2p) 0.91344 -0.27489 98 C 7 py Ryd( 3p) 0.00099 0.49972 99 C 7 pz Val( 2p) 1.08126 -0.21858 100 C 7 pz Ryd( 3p) 0.00364 0.74745 101 C 7 dxy Ryd( 3d) 0.00064 1.78014 102 C 7 dxz Ryd( 3d) 0.00102 2.09752 103 C 7 dyz Ryd( 3d) 0.00053 1.88634 104 C 7 dx2y2 Ryd( 3d) 0.00070 2.08909 105 C 7 dz2 Ryd( 3d) 0.00063 1.99011 106 H 8 s Val( 1s) 0.73824 -0.05879 107 H 8 s Ryd( 2s) 0.00088 0.46720 108 H 9 s Val( 1s) 0.71893 -0.02965 109 H 9 s Ryd( 2s) 0.00060 0.42322 110 H 10 s Val( 1s) 0.72243 -0.03585 111 H 10 s Ryd( 2s) 0.00061 0.42147 112 H 11 s Val( 1s) 0.71740 -0.02727 113 H 11 s Ryd( 2s) 0.00060 0.42500 114 H 12 s Val( 1s) 0.72857 -0.05075 115 H 12 s Ryd( 2s) 0.00081 0.42906 116 C 13 s Cor( 1s) 1.99999 -10.43646 117 C 13 s Val( 2s) 1.09151 -0.42364 118 C 13 s Ryd( 3s) 0.00205 1.18807 119 C 13 s Ryd( 4s) 0.00003 4.11687 120 C 13 px Val( 2p) 1.08000 -0.29898 121 C 13 px Ryd( 3p) 0.00569 0.57086 122 C 13 py Val( 2p) 1.00407 -0.33874 123 C 13 py Ryd( 3p) 0.00237 0.51264 124 C 13 pz Val( 2p) 1.22678 -0.30648 125 C 13 pz Ryd( 3p) 0.00588 0.71920 126 C 13 dxy Ryd( 3d) 0.00125 1.94758 127 C 13 dxz Ryd( 3d) 0.00103 1.96440 128 C 13 dyz Ryd( 3d) 0.00122 1.74698 129 C 13 dx2y2 Ryd( 3d) 0.00091 1.81483 130 C 13 dz2 Ryd( 3d) 0.00144 1.96425 131 C 14 s Cor( 1s) 2.00000 -10.48551 132 C 14 s Val( 2s) 0.75786 -0.26569 133 C 14 s Ryd( 3s) 0.00399 1.24749 134 C 14 s Ryd( 4s) 0.00050 3.19455 135 C 14 px Val( 2p) 0.82205 -0.21070 136 C 14 px Ryd( 3p) 0.00562 0.54334 137 C 14 py Val( 2p) 0.81602 -0.20270 138 C 14 py Ryd( 3p) 0.01084 0.51416 139 C 14 pz Val( 2p) 0.73755 -0.16279 140 C 14 pz Ryd( 3p) 0.01584 0.55327 141 C 14 dxy Ryd( 3d) 0.00251 2.11342 142 C 14 dxz Ryd( 3d) 0.00286 2.20049 143 C 14 dyz Ryd( 3d) 0.00143 2.22368 144 C 14 dx2y2 Ryd( 3d) 0.00147 1.95585 145 C 14 dz2 Ryd( 3d) 0.00337 2.11753 146 O 15 s Cor( 1s) 2.00000 -19.29716 147 O 15 s Val( 2s) 1.70558 -0.82055 148 O 15 s Ryd( 3s) 0.00045 1.81856 149 O 15 s Ryd( 4s) 0.00007 3.46331 150 O 15 px Val( 2p) 1.73819 -0.40697 151 O 15 px Ryd( 3p) 0.00169 1.00225 152 O 15 py Val( 2p) 1.54624 -0.41481 153 O 15 py Ryd( 3p) 0.00056 1.04241 154 O 15 pz Val( 2p) 1.54665 -0.41861 155 O 15 pz Ryd( 3p) 0.00066 1.05494 156 O 15 dxy Ryd( 3d) 0.00208 1.80310 157 O 15 dxz Ryd( 3d) 0.00240 1.83665 158 O 15 dyz Ryd( 3d) 0.00441 2.27946 159 O 15 dx2y2 Ryd( 3d) 0.00215 1.84377 160 O 15 dz2 Ryd( 3d) 0.00390 1.92011 161 O 16 s Cor( 1s) 2.00000 -19.34894 162 O 16 s Val( 2s) 1.68033 -0.90848 163 O 16 s Ryd( 3s) 0.00095 1.77268 164 O 16 s Ryd( 4s) 0.00008 3.57257 165 O 16 px Val( 2p) 1.52314 -0.46682 166 O 16 px Ryd( 3p) 0.00116 1.03443 167 O 16 py Val( 2p) 1.74491 -0.48252 168 O 16 py Ryd( 3p) 0.00101 0.97054 169 O 16 pz Val( 2p) 1.71714 -0.48305 170 O 16 pz Ryd( 3p) 0.00121 0.89879 171 O 16 dxy Ryd( 3d) 0.00218 2.02725 172 O 16 dxz Ryd( 3d) 0.00204 2.14036 173 O 16 dyz Ryd( 3d) 0.00254 1.80761 174 O 16 dx2y2 Ryd( 3d) 0.00081 1.77276 175 O 16 dz2 Ryd( 3d) 0.00268 1.85648 176 H 17 s Val( 1s) 0.46663 -0.00016 177 H 17 s Ryd( 2s) 0.00203 0.51786 178 Br 18 s Cor( 1s) 2.00000 -475.31329 179 Br 18 s Cor( 2s) 2.00000 -50.56411 180 Br 18 s Cor( 3s) 1.99990 -27.96545 181 Br 18 s Val( 4s) 1.90839 -0.89862 182 Br 18 s Ryd( 5s) 0.00165 0.38141 183 Br 18 s Ryd( 6s) 0.00003 3.92918 184 Br 18 s Ryd( 8s) 0.00000 47.85171 185 Br 18 s Ryd( 7s) 0.00000 31.09810 186 Br 18 px Cor( 3p) 2.00000 -22.89429 187 Br 18 px Cor( 2p) 1.99999 -40.36539 188 Br 18 px Val( 4p) 1.82923 -0.44128 189 Br 18 px Ryd( 5p) 0.00081 0.41958 190 Br 18 py Cor( 3p) 2.00000 -22.90297 191 Br 18 py Cor( 2p) 1.99997 -40.36911 192 Br 18 py Val( 4p) 1.25111 -0.40950 193 Br 18 py Ryd( 5p) 0.00181 0.45858 194 Br 18 pz Cor( 3p) 2.00000 -22.89433 195 Br 18 pz Cor( 2p) 2.00000 -40.36542 196 Br 18 pz Val( 4p) 1.81168 -0.43665 197 Br 18 pz Ryd( 5p) 0.00106 0.39383 198 Br 18 dxy Cor( 3d) 1.99999 -2.82072 199 Br 18 dxy Ryd( 4d) 0.00252 0.55697 200 Br 18 dxz Cor( 3d) 2.00000 -2.81294 201 Br 18 dxz Ryd( 4d) 0.00048 0.42214 202 Br 18 dyz Cor( 3d) 1.99999 -2.82076 203 Br 18 dyz Ryd( 4d) 0.00244 0.56001 204 Br 18 dx2y2 Cor( 3d) 1.99999 -2.82073 205 Br 18 dx2y2 Ryd( 4d) 0.00233 0.62863 206 Br 18 dz2 Cor( 3d) 2.00000 -2.81556 207 Br 18 dz2 Ryd( 4d) 0.00109 0.51692 208 H 19 s Val( 1s) 0.69107 -0.04673 209 H 19 s Ryd( 2s) 0.00143 0.47498 210 H 20 s Val( 1s) 0.70131 -0.05774 211 H 20 s Ryd( 2s) 0.00226 0.47099 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.04577 2.00000 3.93581 0.01843 5.95423 C 2 -0.13982 2.00000 4.12574 0.01409 6.13982 C 3 -0.09154 2.00000 4.07832 0.01323 6.09154 C 4 -0.23960 2.00000 4.22498 0.01462 6.23960 C 5 -0.07866 2.00000 4.06516 0.01350 6.07866 C 6 -0.23184 2.00000 4.21709 0.01476 6.23184 C 7 -0.11467 2.00000 4.10201 0.01266 6.11467 H 8 0.26088 0.00000 0.73824 0.00088 0.73912 H 9 0.28047 0.00000 0.71893 0.00060 0.71953 H 10 0.27696 0.00000 0.72243 0.00061 0.72304 H 11 0.28200 0.00000 0.71740 0.00060 0.71800 H 12 0.27061 0.00000 0.72857 0.00081 0.72939 C 13 -0.42423 1.99999 4.40237 0.02188 6.42423 C 14 0.81808 2.00000 3.13348 0.04845 5.18192 O 15 -0.55503 2.00000 6.53666 0.01837 8.55503 O 16 -0.68017 2.00000 6.66552 0.01466 8.68017 H 17 0.53134 0.00000 0.46663 0.00203 0.46866 Br 18 0.18554 27.99983 6.80040 0.01423 34.81446 H 19 0.30750 0.00000 0.69107 0.00143 0.69250 H 20 0.29643 0.00000 0.70131 0.00226 0.70357 ==================================================================== * Total * 1.00000 49.99979 61.77212 0.22809 112.00000 Natural Population --------------------------------------------------------- Core 49.99979 ( 99.9996% of 50) Valence 61.77212 ( 99.6325% of 62) Natural Minimal Basis 111.77191 ( 99.7963% of 112) Natural Rydberg Basis 0.22809 ( 0.2037% of 112) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.00)2p( 2.93)3p( 0.01) C 2 [core]2s( 0.89)2p( 3.23)3p( 0.01) C 3 [core]2s( 0.98)2p( 3.10)3p( 0.01) C 4 [core]2s( 0.98)2p( 3.24)3p( 0.01) C 5 [core]2s( 1.00)2p( 3.06)3p( 0.01) C 6 [core]2s( 0.98)2p( 3.23)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.13)3p( 0.01) H 8 1s( 0.74) H 9 1s( 0.72) H 10 1s( 0.72) H 11 1s( 0.72) H 12 1s( 0.73) C 13 [core]2s( 1.09)2p( 3.31)3p( 0.01)3d( 0.01) C 14 [core]2s( 0.76)2p( 2.38)3p( 0.03)3d( 0.01) O 15 [core]2s( 1.71)2p( 4.83)3d( 0.01) O 16 [core]2s( 1.68)2p( 4.99)3d( 0.01) H 17 1s( 0.47) Br 18 [core]4s( 1.91)4p( 4.89)4d( 0.01) H 19 1s( 0.69) H 20 1s( 0.70) 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 1.90 106.30839 5.69161 25 21 0 10 6 8 2 2 1.87 106.84457 5.15543 25 21 0 10 5 7 3 2 1.83 107.58014 4.41986 25 21 0 10 4 6 4 2 1.79 107.94157 4.05843 25 21 0 10 3 5 5 2 1.65 108.63933 3.36067 25 22 0 9 2 5 6 2 1.63 109.30326 2.69674 25 23 0 8 1 5 7 2 1.55 109.30326 2.69674 25 23 0 8 1 5 8 2 1.53 109.80550 2.19450 25 24 0 7 0 5 9 2 1.52 109.34767 2.65233 25 23 0 8 0 6 10 2 1.51 109.34767 2.65233 25 23 0 8 0 6 11 2 1.53 109.80550 2.19450 25 24 0 7 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 49.99979 (100.000% of 50) Valence Lewis 59.80571 ( 96.461% of 62) ================== ============================= Total Lewis 109.80550 ( 98.041% of 112) ----------------------------------------------------- Valence non-Lewis 2.04970 ( 1.830% of 112) Rydberg non-Lewis 0.14480 ( 0.129% of 112) ================== ============================= Total non-Lewis 2.19450 ( 1.959% of 112) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 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. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 13 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 14 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) O 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) O 16 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 12. (2.00000) CR ( 1)Br 18 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 13. (2.00000) CR ( 2)Br 18 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 14. (1.99990) CR ( 3)Br 18 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 15. (2.00000) CR ( 4)Br 18 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 16. (1.99999) CR ( 5)Br 18 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 17. (2.00000) CR ( 6)Br 18 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 18. (1.99997) CR ( 7)Br 18 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 19. (2.00000) CR ( 8)Br 18 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 20. (2.00000) CR ( 9)Br 18 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 21. (1.99999) CR (10)Br 18 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 22. (2.00000) CR (11)Br 18 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 23. (1.99999) CR (12)Br 18 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 24. (1.99999) CR (13)Br 18 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 25. (2.00000) CR (14)Br 18 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 26. (1.97505) LP ( 1) O 15 s( 58.94%)p 0.70( 41.00%)d 0.00( 0.06%) 0.0000 0.7677 0.0067 0.0004 -0.0020 -0.0006 0.4332 -0.0009 -0.4716 0.0007 -0.0006 0.0000 0.0209 0.0094 -0.0071 27. (1.83312) LP ( 2) O 15 s( 0.01%)p 1.00( 99.75%)d 0.00( 0.24%) 0.0000 0.0071 0.0025 -0.0020 -0.8817 -0.0099 -0.3529 -0.0042 -0.3088 -0.0040 0.0300 -0.0310 -0.0021 -0.0109 -0.0202 28. (1.97171) LP ( 1) O 16 s( 44.11%)p 1.27( 55.80%)d 0.00( 0.09%) 0.0000 0.6641 0.0029 -0.0008 0.0389 0.0045 -0.4820 0.0057 0.5693 -0.0030 0.0066 -0.0002 0.0234 0.0128 -0.0131 29. (1.79172) LP ( 2) O 16 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0053 -0.0004 -0.0002 -0.4574 0.0038 0.6655 -0.0045 0.5885 -0.0049 -0.0162 0.0082 -0.0088 -0.0084 -0.0322 30. (1.99697) LP ( 1)Br 18 s( 88.55%)p 0.13( 11.45%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9410 0.0058 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0837 -0.0019 0.0000 0.0000 0.1791 0.0061 0.0000 0.0000 0.2745 0.0009 0.0000 0.0008 0.0000 -0.0024 0.0000 0.0036 0.0000 0.0007 0.0000 0.0024 31. (1.97667) LP ( 2)Br 18 s( 1.88%)p52.16( 98.07%)d 0.03( 0.05%) 0.0000 0.0000 0.0000 0.1371 0.0014 0.0008 -0.0001 0.0000 0.0000 0.0000 0.5740 -0.0077 0.0000 0.0000 0.5086 -0.0060 0.0000 0.0000 -0.6265 0.0076 0.0000 0.0067 0.0000 0.0100 0.0000 -0.0087 0.0000 -0.0147 0.0000 -0.0058 32. (1.87826) LP ( 3)Br 18 s( 1.27%)p77.68( 98.67%)d 0.05( 0.06%) 0.0000 0.0000 0.0000 0.1124 -0.0078 0.0004 -0.0003 -0.0001 0.0000 0.0000 -0.7584 0.0081 0.0000 0.0000 0.0370 -0.0040 0.0000 0.0000 -0.6403 0.0047 0.0000 -0.0163 0.0000 0.0014 0.0000 -0.0148 0.0000 0.0081 0.0000 -0.0095 33. (1.98232) BD ( 1) C 1- C 2 ( 49.28%) 0.7020* C 1 s( 37.99%)p 1.63( 61.94%)d 0.00( 0.07%) 0.0000 0.6162 -0.0139 -0.0033 -0.7489 -0.0132 -0.1673 0.0050 0.1739 -0.0082 0.0096 -0.0102 -0.0038 0.0201 -0.0105 ( 50.72%) 0.7122* C 2 s( 34.06%)p 1.93( 65.89%)d 0.00( 0.06%) 0.0000 0.5835 -0.0084 -0.0001 0.7908 0.0008 0.1174 0.0007 -0.1405 -0.0030 0.0064 -0.0070 -0.0030 0.0193 -0.0090 34. (1.53723) BD ( 2) C 1- C 2 ( 36.71%) 0.6059* C 1 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 -0.0075 0.0005 -0.1125 0.0032 0.9121 0.0023 0.3930 0.0047 -0.0234 -0.0116 0.0067 0.0098 0.0079 ( 63.29%) 0.7955* C 2 s( 0.01%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0000 0.0071 0.0007 0.0000 -0.0738 0.0005 0.9206 0.0028 0.3832 0.0017 0.0091 0.0046 -0.0018 -0.0031 -0.0023 35. (1.98202) BD ( 1) C 1- C 13 ( 49.52%) 0.7037* C 1 s( 33.24%)p 2.01( 66.69%)d 0.00( 0.07%) 0.0000 0.5765 -0.0074 -0.0007 0.6239 0.0058 -0.1418 0.0026 0.5075 -0.0026 -0.0063 0.0213 -0.0078 0.0129 0.0025 ( 50.48%) 0.7105* C 13 s( 29.51%)p 2.39( 70.41%)d 0.00( 0.08%) 0.0000 0.5428 -0.0215 -0.0005 -0.6818 -0.0203 0.1612 0.0110 -0.4613 -0.0011 -0.0047 0.0245 -0.0044 0.0126 0.0011 36. (1.97961) BD ( 1) C 1- H 20 ( 65.08%) 0.8067* C 1 s( 28.75%)p 2.48( 71.17%)d 0.00( 0.08%) 0.0000 0.5359 0.0167 0.0034 0.1903 -0.0028 0.3449 -0.0039 -0.7459 0.0110 0.0043 -0.0103 -0.0183 0.0004 0.0195 ( 34.92%) 0.5910* H 20 s(100.00%) 1.0000 0.0051 37. (1.97522) BD ( 1) C 2- C 3 ( 52.09%) 0.7218* C 2 s( 32.60%)p 2.07( 67.36%)d 0.00( 0.05%) 0.0000 0.5709 0.0041 0.0002 -0.5520 0.0100 0.1913 0.0009 -0.5763 -0.0017 -0.0047 0.0158 -0.0094 0.0088 0.0072 ( 47.91%) 0.6922* C 3 s( 33.48%)p 1.98( 66.45%)d 0.00( 0.07%) 0.0000 0.5786 -0.0039 -0.0024 0.5536 0.0161 -0.1975 0.0037 0.5645 -0.0072 -0.0064 0.0194 -0.0105 0.0098 0.0088 38. (1.97670) BD ( 1) C 2- C 7 ( 51.93%) 0.7207* C 2 s( 33.28%)p 2.00( 66.67%)d 0.00( 0.05%) 0.0000 0.5769 0.0033 -0.0002 -0.2525 0.0097 -0.3193 0.0002 0.7077 0.0002 0.0043 -0.0084 -0.0138 0.0018 0.0140 ( 48.07%) 0.6933* C 7 s( 33.42%)p 1.99( 66.51%)d 0.00( 0.07%) 0.0000 0.5781 -0.0039 -0.0024 0.2845 0.0183 0.3132 -0.0004 -0.6969 0.0021 0.0050 -0.0103 -0.0168 0.0015 0.0169 39. (1.98328) BD ( 1) C 3- C 4 ( 50.42%) 0.7100* C 3 s( 36.35%)p 1.75( 63.58%)d 0.00( 0.06%) 0.0000 0.6028 -0.0127 -0.0005 -0.7821 -0.0206 -0.0973 0.0109 0.1152 -0.0289 0.0064 -0.0089 -0.0035 0.0209 -0.0088 ( 49.58%) 0.7042* C 4 s( 35.15%)p 1.84( 64.78%)d 0.00( 0.07%) 0.0000 0.5928 -0.0115 0.0000 0.7817 0.0097 0.1148 0.0147 -0.1486 -0.0341 0.0049 -0.0039 -0.0028 0.0236 -0.0109 40. (1.63108) BD ( 2) C 3- C 4 ( 46.12%) 0.6791* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0015 -0.0001 0.0000 0.0596 -0.0006 -0.9217 0.0036 -0.3824 0.0015 0.0177 0.0084 -0.0100 -0.0073 -0.0090 ( 53.88%) 0.7340* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0005 0.0001 0.0000 0.0621 -0.0006 -0.9211 0.0081 -0.3834 0.0038 -0.0196 -0.0073 -0.0092 -0.0018 -0.0076 41. (1.98250) BD ( 1) C 3- H 12 ( 63.59%) 0.7974* C 3 s( 30.08%)p 2.32( 69.85%)d 0.00( 0.07%) 0.0000 0.5483 0.0129 0.0022 0.2767 -0.0178 0.3181 -0.0054 -0.7213 0.0091 0.0061 -0.0129 -0.0163 0.0013 0.0163 ( 36.41%) 0.6034* H 12 s(100.00%) 1.0000 0.0020 42. (1.98356) BD ( 1) C 4- C 5 ( 50.04%) 0.7074* C 4 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.07%) 0.0000 0.5845 -0.0081 -0.0005 -0.2639 -0.0380 -0.3091 -0.0037 0.7007 0.0027 0.0041 -0.0084 -0.0169 0.0008 0.0179 ( 49.96%) 0.7068* C 5 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 0.5935 -0.0081 -0.0009 0.2346 -0.0276 0.3109 0.0075 -0.7028 -0.0223 0.0060 -0.0126 -0.0158 0.0021 0.0153 43. (1.98155) BD ( 1) C 4- H 11 ( 64.17%) 0.8010* C 4 s( 30.62%)p 2.26( 69.31%)d 0.00( 0.07%) 0.0000 0.5532 0.0153 0.0004 -0.5595 0.0127 0.2046 -0.0048 -0.5813 0.0138 -0.0066 0.0197 -0.0092 0.0104 0.0066 ( 35.83%) 0.5986* H 11 s(100.00%) 1.0000 0.0018 44. (1.98348) BD ( 1) C 5- C 6 ( 49.93%) 0.7066* C 5 s( 34.97%)p 1.86( 64.96%)d 0.00( 0.07%) 0.0000 0.5913 -0.0079 -0.0008 0.5183 -0.0162 -0.2072 -0.0134 0.5803 0.0293 -0.0066 0.0200 -0.0090 0.0114 0.0058 ( 50.07%) 0.7076* C 6 s( 34.06%)p 1.93( 65.87%)d 0.00( 0.07%) 0.0000 0.5835 -0.0076 -0.0007 -0.5415 -0.0360 0.2033 -0.0066 -0.5681 0.0097 -0.0065 0.0189 -0.0111 0.0086 0.0095 45. (1.98335) BD ( 1) C 5- H 10 ( 63.89%) 0.7993* C 5 s( 29.73%)p 2.36( 70.20%)d 0.00( 0.08%) 0.0000 0.5451 0.0127 0.0014 -0.8187 0.0182 -0.1127 0.0026 0.1365 -0.0033 0.0062 -0.0071 -0.0025 0.0230 -0.0113 ( 36.11%) 0.6009* H 10 s(100.00%) 1.0000 0.0018 46. (1.98308) BD ( 1) C 6- C 7 ( 49.49%) 0.7035* C 6 s( 35.39%)p 1.82( 64.53%)d 0.00( 0.07%) 0.0000 0.5948 -0.0120 -0.0001 0.7891 0.0237 0.0991 -0.0105 -0.1066 0.0288 0.0069 -0.0087 -0.0038 0.0221 -0.0095 ( 50.51%) 0.7107* C 7 s( 36.48%)p 1.74( 63.45%)d 0.00( 0.06%) 0.0000 0.6039 -0.0119 -0.0004 -0.7765 -0.0084 -0.1112 -0.0141 0.1338 0.0322 0.0045 -0.0029 -0.0027 0.0223 -0.0103 47. (1.65954) BD ( 2) C 6- C 7 ( 52.75%) 0.7263* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0001 0.0003 -0.0001 -0.0630 0.0003 0.9188 -0.0082 0.3889 -0.0034 0.0140 0.0072 -0.0119 -0.0084 -0.0110 ( 47.25%) 0.6874* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0029 0.0007 -0.0001 -0.0621 -0.0002 0.9185 -0.0041 0.3898 -0.0017 -0.0218 -0.0088 -0.0053 0.0005 -0.0043 48. (1.98183) BD ( 1) C 6- H 9 ( 64.09%) 0.8006* C 6 s( 30.49%)p 2.28( 69.44%)d 0.00( 0.07%) 0.0000 0.5520 0.0152 0.0006 -0.2782 0.0060 -0.3222 0.0074 0.7161 -0.0168 0.0057 -0.0118 -0.0159 0.0015 0.0157 ( 35.91%) 0.5993* H 9 s(100.00%) 1.0000 0.0018 49. (1.98204) BD ( 1) C 7- H 8 ( 63.12%) 0.7945* C 7 s( 30.00%)p 2.33( 69.92%)d 0.00( 0.07%) 0.0000 0.5476 0.0123 0.0022 0.5573 -0.0202 -0.2126 -0.0011 0.5856 -0.0026 -0.0074 0.0209 -0.0097 0.0103 0.0068 ( 36.88%) 0.6073* H 8 s(100.00%) 1.0000 0.0017 50. (1.97599) BD ( 1) C 13- C 14 ( 54.70%) 0.7396* C 13 s( 28.52%)p 2.50( 71.41%)d 0.00( 0.07%) 0.0000 0.5340 -0.0045 -0.0006 0.6392 0.0081 0.5369 0.0033 -0.1294 0.0210 0.0212 -0.0063 -0.0076 0.0031 -0.0118 ( 45.30%) 0.6731* C 14 s( 35.48%)p 1.82( 64.44%)d 0.00( 0.08%) 0.0000 0.5951 0.0264 -0.0025 -0.6023 0.0177 -0.5224 0.0063 0.0915 0.0062 0.0217 -0.0118 -0.0038 -0.0019 -0.0133 51. (1.89720) BD ( 1) C 13-Br 18 ( 50.35%) 0.7096* C 13 s( 13.07%)p 6.64( 86.81%)d 0.01( 0.11%) 0.0000 0.3598 0.0357 -0.0005 0.3148 0.0030 -0.8123 0.0058 -0.3283 0.0358 -0.0087 -0.0036 0.0268 -0.0170 -0.0054 ( 49.65%) 0.7046*Br 18 s( 8.39%)p10.86( 91.10%)d 0.06( 0.51%) 0.0000 0.0000 0.0000 -0.2875 0.0359 -0.0007 -0.0002 -0.0001 0.0000 0.0000 -0.2952 -0.0092 0.0000 0.0000 0.8376 0.0375 0.0000 0.0000 0.3467 0.0235 0.0000 -0.0349 0.0000 -0.0111 0.0000 0.0415 0.0000 -0.0399 0.0000 -0.0206 52. (1.98024) BD ( 1) C 13- H 19 ( 65.71%) 0.8106* C 13 s( 28.99%)p 2.45( 70.93%)d 0.00( 0.07%) 0.0000 0.5385 -0.0019 0.0012 -0.1579 0.0119 -0.1517 0.0008 0.8132 0.0019 0.0021 -0.0086 -0.0082 0.0014 0.0241 ( 34.29%) 0.5856* H 19 s(100.00%) 1.0000 0.0044 53. (1.99735) BD ( 1) C 14- O 15 ( 34.28%) 0.5855* C 14 s( 34.71%)p 1.88( 65.13%)d 0.00( 0.16%) 0.0000 0.5886 -0.0266 0.0024 0.0542 0.0106 0.4966 0.0490 -0.6305 -0.0418 -0.0017 -0.0054 -0.0315 -0.0165 0.0163 ( 65.72%) 0.8107* O 15 s( 40.79%)p 1.44( 58.85%)d 0.01( 0.36%) 0.0000 0.6385 -0.0125 -0.0009 0.0480 -0.0027 -0.5621 0.0065 0.5197 -0.0079 -0.0034 0.0019 -0.0515 -0.0261 0.0165 54. (1.98312) BD ( 2) C 14- O 15 ( 31.99%) 0.5656* C 14 s( 0.24%)p99.99( 99.50%)d 1.10( 0.26%) 0.0000 0.0487 -0.0012 -0.0010 -0.4666 0.0154 0.6895 -0.0171 0.5486 -0.0200 -0.0188 0.0150 -0.0080 -0.0202 -0.0394 ( 68.01%) 0.8247* O 15 s( 0.24%)p99.99( 99.44%)d 1.32( 0.32%) 0.0000 0.0491 -0.0015 -0.0005 -0.4664 0.0045 0.6069 -0.0065 0.6391 -0.0071 0.0171 -0.0203 -0.0003 0.0237 0.0439 55. (1.99610) BD ( 1) C 14- O 16 ( 32.05%) 0.5662* C 14 s( 29.40%)p 2.39( 70.38%)d 0.01( 0.22%) 0.0000 0.5421 -0.0071 0.0054 0.6429 0.0329 -0.0302 0.0030 0.5367 0.0232 -0.0101 0.0391 -0.0018 0.0211 0.0100 ( 67.95%) 0.8243* O 16 s( 34.50%)p 1.89( 65.33%)d 0.00( 0.17%) 0.0000 0.5873 0.0007 -0.0036 -0.5727 -0.0040 0.0985 0.0000 -0.5618 -0.0025 -0.0071 0.0329 -0.0153 0.0116 0.0135 56. (1.98383) BD ( 1) O 16- H 17 ( 76.91%) 0.8770* O 16 s( 21.34%)p 3.68( 78.45%)d 0.01( 0.21%) 0.0000 0.4618 -0.0101 0.0049 0.6771 0.0216 0.5595 -0.0025 -0.1107 0.0191 0.0314 -0.0161 -0.0250 -0.0094 -0.0106 ( 23.09%) 0.4805* H 17 s(100.00%) 1.0000 -0.0085 ---------------- non-Lewis ---------------------------------------------------- 57. (0.80495) LV ( 1) C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0006 -0.0001 0.0000 0.0629 -0.0004 -0.9203 0.0069 -0.3855 0.0029 -0.0196 -0.0086 0.0026 0.0043 0.0027 58. (0.01906) BD*( 1) C 1- C 2 ( 50.72%) 0.7122* C 1 s( 37.99%)p 1.63( 61.94%)d 0.00( 0.07%) 0.0000 0.6162 -0.0139 -0.0033 -0.7489 -0.0132 -0.1673 0.0050 0.1739 -0.0082 0.0096 -0.0102 -0.0038 0.0201 -0.0105 ( 49.28%) -0.7020* C 2 s( 34.06%)p 1.93( 65.89%)d 0.00( 0.06%) 0.0000 0.5835 -0.0084 -0.0001 0.7908 0.0008 0.1174 0.0007 -0.1405 -0.0030 0.0064 -0.0070 -0.0030 0.0193 -0.0090 59. (0.16696) BD*( 2) C 1- C 2 ( 63.29%) 0.7955* C 1 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0075 -0.0005 0.1125 -0.0032 -0.9121 -0.0023 -0.3930 -0.0047 0.0234 0.0116 -0.0067 -0.0098 -0.0079 ( 36.71%) -0.6059* C 2 s( 0.01%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0000 -0.0071 -0.0007 0.0000 0.0738 -0.0005 -0.9206 -0.0028 -0.3832 -0.0017 -0.0091 -0.0046 0.0018 0.0031 0.0023 60. (0.01512) BD*( 1) C 1- C 13 ( 50.48%) 0.7105* C 1 s( 33.24%)p 2.01( 66.69%)d 0.00( 0.07%) 0.0000 0.5765 -0.0074 -0.0007 0.6239 0.0058 -0.1418 0.0026 0.5075 -0.0026 -0.0063 0.0213 -0.0078 0.0129 0.0025 ( 49.52%) -0.7037* C 13 s( 29.51%)p 2.39( 70.41%)d 0.00( 0.08%) 0.0000 0.5428 -0.0215 -0.0005 -0.6818 -0.0203 0.1612 0.0110 -0.4613 -0.0011 -0.0047 0.0245 -0.0044 0.0126 0.0011 61. (0.01532) BD*( 1) C 1- H 20 ( 34.92%) 0.5910* C 1 s( 28.75%)p 2.48( 71.17%)d 0.00( 0.08%) 0.0000 -0.5359 -0.0167 -0.0034 -0.1903 0.0028 -0.3449 0.0039 0.7459 -0.0110 -0.0043 0.0103 0.0183 -0.0004 -0.0195 ( 65.08%) -0.8067* H 20 s(100.00%) -1.0000 -0.0051 62. (0.02191) BD*( 1) C 2- C 3 ( 47.91%) 0.6922* C 2 s( 32.60%)p 2.07( 67.36%)d 0.00( 0.05%) 0.0000 -0.5709 -0.0041 -0.0002 0.5520 -0.0100 -0.1913 -0.0009 0.5763 0.0017 0.0047 -0.0158 0.0094 -0.0088 -0.0072 ( 52.09%) -0.7218* C 3 s( 33.48%)p 1.98( 66.45%)d 0.00( 0.07%) 0.0000 -0.5786 0.0039 0.0024 -0.5536 -0.0161 0.1975 -0.0037 -0.5645 0.0072 0.0064 -0.0194 0.0105 -0.0098 -0.0088 63. (0.02575) BD*( 1) C 2- C 7 ( 48.07%) 0.6933* C 2 s( 33.28%)p 2.00( 66.67%)d 0.00( 0.05%) 0.0000 -0.5769 -0.0033 0.0002 0.2525 -0.0097 0.3193 -0.0002 -0.7077 -0.0002 -0.0043 0.0084 0.0138 -0.0018 -0.0140 ( 51.93%) -0.7207* C 7 s( 33.42%)p 1.99( 66.51%)d 0.00( 0.07%) 0.0000 -0.5781 0.0039 0.0024 -0.2845 -0.0183 -0.3132 0.0004 0.6969 -0.0021 -0.0050 0.0103 0.0168 -0.0015 -0.0169 64. (0.01150) BD*( 1) C 3- C 4 ( 49.58%) 0.7042* C 3 s( 36.35%)p 1.75( 63.58%)d 0.00( 0.06%) 0.0000 0.6028 -0.0127 -0.0005 -0.7821 -0.0206 -0.0973 0.0109 0.1152 -0.0289 0.0064 -0.0089 -0.0035 0.0209 -0.0088 ( 50.42%) -0.7100* C 4 s( 35.15%)p 1.84( 64.78%)d 0.00( 0.07%) 0.0000 0.5928 -0.0115 0.0000 0.7817 0.0097 0.1148 0.0147 -0.1486 -0.0341 0.0049 -0.0039 -0.0028 0.0236 -0.0109 65. (0.19129) BD*( 2) C 3- C 4 ( 53.88%) 0.7340* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0015 -0.0001 0.0000 0.0596 -0.0006 -0.9217 0.0036 -0.3824 0.0015 0.0177 0.0084 -0.0100 -0.0073 -0.0090 ( 46.12%) -0.6791* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0005 0.0001 0.0000 0.0621 -0.0006 -0.9211 0.0081 -0.3834 0.0038 -0.0196 -0.0073 -0.0092 -0.0018 -0.0076 66. (0.01065) BD*( 1) C 3- H 12 ( 36.41%) 0.6034* C 3 s( 30.08%)p 2.32( 69.85%)d 0.00( 0.07%) 0.0000 -0.5483 -0.0129 -0.0022 -0.2767 0.0178 -0.3181 0.0054 0.7213 -0.0091 -0.0061 0.0129 0.0163 -0.0013 -0.0163 ( 63.59%) -0.7974* H 12 s(100.00%) -1.0000 -0.0020 67. (0.01364) BD*( 1) C 4- C 5 ( 49.96%) 0.7068* C 4 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.07%) 0.0000 -0.5845 0.0081 0.0005 0.2639 0.0380 0.3091 0.0037 -0.7007 -0.0027 -0.0041 0.0084 0.0169 -0.0008 -0.0179 ( 50.04%) -0.7074* C 5 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 -0.5935 0.0081 0.0009 -0.2346 0.0276 -0.3109 -0.0075 0.7028 0.0223 -0.0060 0.0126 0.0158 -0.0021 -0.0153 68. (0.01148) BD*( 1) C 4- H 11 ( 35.83%) 0.5986* C 4 s( 30.62%)p 2.26( 69.31%)d 0.00( 0.07%) 0.0000 -0.5532 -0.0153 -0.0004 0.5595 -0.0127 -0.2046 0.0048 0.5813 -0.0138 0.0066 -0.0197 0.0092 -0.0104 -0.0066 ( 64.17%) -0.8010* H 11 s(100.00%) -1.0000 -0.0018 69. (0.01384) BD*( 1) C 5- C 6 ( 50.07%) 0.7076* C 5 s( 34.97%)p 1.86( 64.96%)d 0.00( 0.07%) 0.0000 0.5913 -0.0079 -0.0008 0.5183 -0.0162 -0.2072 -0.0134 0.5803 0.0293 -0.0066 0.0200 -0.0090 0.0114 0.0058 ( 49.93%) -0.7066* C 6 s( 34.06%)p 1.93( 65.87%)d 0.00( 0.07%) 0.0000 0.5835 -0.0076 -0.0007 -0.5415 -0.0360 0.2033 -0.0066 -0.5681 0.0097 -0.0065 0.0189 -0.0111 0.0086 0.0095 70. (0.00992) BD*( 1) C 5- H 10 ( 36.11%) 0.6009* C 5 s( 29.73%)p 2.36( 70.20%)d 0.00( 0.08%) 0.0000 -0.5451 -0.0127 -0.0014 0.8187 -0.0182 0.1127 -0.0026 -0.1365 0.0033 -0.0062 0.0071 0.0025 -0.0230 0.0113 ( 63.89%) -0.7993* H 10 s(100.00%) -1.0000 -0.0018 71. (0.01157) BD*( 1) C 6- C 7 ( 50.51%) 0.7107* C 6 s( 35.39%)p 1.82( 64.53%)d 0.00( 0.07%) 0.0000 -0.5948 0.0120 0.0001 -0.7891 -0.0237 -0.0991 0.0105 0.1066 -0.0288 -0.0069 0.0087 0.0038 -0.0221 0.0095 ( 49.49%) -0.7035* C 7 s( 36.48%)p 1.74( 63.45%)d 0.00( 0.06%) 0.0000 -0.6039 0.0119 0.0004 0.7765 0.0084 0.1112 0.0141 -0.1338 -0.0322 -0.0045 0.0029 0.0027 -0.0223 0.0103 72. (0.18288) BD*( 2) C 6- C 7 ( 47.25%) 0.6874* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0001 -0.0003 0.0001 0.0630 -0.0003 -0.9188 0.0082 -0.3889 0.0034 -0.0140 -0.0072 0.0119 0.0084 0.0110 ( 52.75%) -0.7263* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0029 -0.0007 0.0001 0.0621 0.0002 -0.9185 0.0041 -0.3898 0.0017 0.0218 0.0088 0.0053 -0.0005 0.0043 73. (0.01130) BD*( 1) C 6- H 9 ( 35.91%) 0.5993* C 6 s( 30.49%)p 2.28( 69.44%)d 0.00( 0.07%) 0.0000 -0.5520 -0.0152 -0.0006 0.2782 -0.0060 0.3222 -0.0074 -0.7161 0.0168 -0.0057 0.0118 0.0159 -0.0015 -0.0157 ( 64.09%) -0.8006* H 9 s(100.00%) -1.0000 -0.0018 74. (0.01139) BD*( 1) C 7- H 8 ( 36.88%) 0.6073* C 7 s( 30.00%)p 2.33( 69.92%)d 0.00( 0.07%) 0.0000 -0.5476 -0.0123 -0.0022 -0.5573 0.0202 0.2126 0.0011 -0.5856 0.0026 0.0074 -0.0209 0.0097 -0.0103 -0.0068 ( 63.12%) -0.7945* H 8 s(100.00%) -1.0000 -0.0017 75. (0.09010) BD*( 1) C 13- C 14 ( 45.30%) 0.6731* C 13 s( 28.52%)p 2.50( 71.41%)d 0.00( 0.07%) 0.0000 -0.5340 0.0045 0.0006 -0.6392 -0.0081 -0.5369 -0.0033 0.1294 -0.0210 -0.0212 0.0063 0.0076 -0.0031 0.0118 ( 54.70%) -0.7396* C 14 s( 35.48%)p 1.82( 64.44%)d 0.00( 0.08%) 0.0000 -0.5951 -0.0264 0.0025 0.6023 -0.0177 0.5224 -0.0063 -0.0915 -0.0062 -0.0217 0.0118 0.0038 0.0019 0.0133 76. (0.03419) BD*( 1) C 13-Br 18 ( 49.65%) 0.7046* C 13 s( 13.07%)p 6.64( 86.81%)d 0.01( 0.11%) 0.0000 0.3598 0.0357 -0.0005 0.3148 0.0030 -0.8123 0.0058 -0.3283 0.0358 -0.0087 -0.0036 0.0268 -0.0170 -0.0054 ( 50.35%) -0.7096*Br 18 s( 8.39%)p10.86( 91.10%)d 0.06( 0.51%) 0.0000 0.0000 0.0000 -0.2875 0.0359 -0.0007 -0.0002 -0.0001 0.0000 0.0000 -0.2952 -0.0092 0.0000 0.0000 0.8376 0.0375 0.0000 0.0000 0.3467 0.0235 0.0000 -0.0349 0.0000 -0.0111 0.0000 0.0415 0.0000 -0.0399 0.0000 -0.0206 77. (0.01835) BD*( 1) C 13- H 19 ( 34.29%) 0.5856* C 13 s( 28.99%)p 2.45( 70.93%)d 0.00( 0.07%) 0.0000 -0.5385 0.0019 -0.0012 0.1579 -0.0119 0.1517 -0.0008 -0.8132 -0.0019 -0.0021 0.0086 0.0082 -0.0014 -0.0241 ( 65.71%) -0.8106* H 19 s(100.00%) -1.0000 -0.0044 78. (0.02383) BD*( 1) C 14- O 15 ( 65.72%) 0.8107* C 14 s( 34.71%)p 1.88( 65.13%)d 0.00( 0.16%) 0.0000 0.5886 -0.0266 0.0024 0.0542 0.0106 0.4966 0.0490 -0.6305 -0.0418 -0.0017 -0.0054 -0.0315 -0.0165 0.0163 ( 34.28%) -0.5855* O 15 s( 40.79%)p 1.44( 58.85%)d 0.01( 0.36%) 0.0000 0.6385 -0.0125 -0.0009 0.0480 -0.0027 -0.5621 0.0065 0.5197 -0.0079 -0.0034 0.0019 -0.0515 -0.0261 0.0165 79. (0.23263) BD*( 2) C 14- O 15 ( 68.01%) 0.8247* C 14 s( 0.24%)p99.99( 99.50%)d 1.10( 0.26%) 0.0000 0.0487 -0.0012 -0.0010 -0.4666 0.0154 0.6895 -0.0171 0.5486 -0.0200 -0.0188 0.0150 -0.0080 -0.0202 -0.0394 ( 31.99%) -0.5656* O 15 s( 0.24%)p99.99( 99.44%)d 1.32( 0.32%) 0.0000 0.0491 -0.0015 -0.0005 -0.4664 0.0045 0.6069 -0.0065 0.6391 -0.0071 0.0171 -0.0203 -0.0003 0.0237 0.0439 80. (0.09089) BD*( 1) C 14- O 16 ( 67.95%) 0.8243* C 14 s( 29.40%)p 2.39( 70.38%)d 0.01( 0.22%) 0.0000 0.5421 -0.0071 0.0054 0.6429 0.0329 -0.0302 0.0030 0.5367 0.0232 -0.0101 0.0391 -0.0018 0.0211 0.0100 ( 32.05%) -0.5662* O 16 s( 34.50%)p 1.89( 65.33%)d 0.00( 0.17%) 0.0000 0.5873 0.0007 -0.0036 -0.5727 -0.0040 0.0985 0.0000 -0.5618 -0.0025 -0.0071 0.0329 -0.0153 0.0116 0.0135 81. (0.01118) BD*( 1) O 16- H 17 ( 23.09%) 0.4805* O 16 s( 21.34%)p 3.68( 78.45%)d 0.01( 0.21%) 0.0000 -0.4618 0.0101 -0.0049 -0.6771 -0.0216 -0.5595 0.0025 0.1107 -0.0191 -0.0314 0.0161 0.0250 0.0094 0.0106 ( 76.91%) -0.8770* H 17 s(100.00%) -1.0000 0.0085 82. (0.00585) RY ( 1) C 1 s( 3.88%)p23.38( 90.63%)d 1.42( 5.49%) 0.0000 0.0008 0.1968 -0.0061 -0.0056 -0.2439 -0.0103 -0.4722 0.0215 0.7895 0.0388 -0.1182 -0.0867 -0.1080 0.1422 83. (0.00366) RY ( 2) C 1 s( 1.99%)p48.44( 96.34%)d 0.84( 1.67%) 0.0000 0.0031 0.1410 0.0033 -0.0065 0.5253 -0.0075 0.6588 0.0035 0.5033 0.0580 -0.1021 0.0483 -0.0053 0.0229 84. (0.00348) RY ( 3) C 1 s( 2.78%)p34.21( 95.20%)d 0.72( 2.01%) 0.0000 -0.0043 0.1667 0.0058 0.0067 -0.7930 0.0011 0.5650 0.0021 0.0623 -0.0749 0.0952 0.0492 -0.0292 0.0469 85. (0.00092) RY ( 4) C 1 s( 22.45%)p 0.07( 1.66%)d 3.38( 75.89%) 0.0000 -0.0045 0.4636 -0.0975 -0.0095 0.0477 0.0194 -0.0472 0.0135 -0.1072 0.7114 0.4719 -0.0158 0.1023 0.1395 86. (0.00066) RY ( 5) C 1 s( 65.21%)p 0.08( 5.20%)d 0.45( 29.59%) 0.0000 0.0081 0.7934 -0.1501 -0.0091 0.1207 -0.0089 -0.0958 0.0062 -0.1675 -0.5138 -0.0414 0.0402 -0.0147 -0.1686 87. (0.00018) RY ( 6) C 1 s( 1.42%)p 1.13( 1.61%)d68.39( 96.98%) 0.0000 0.0062 0.0882 -0.0797 0.0240 -0.1203 0.0119 -0.0110 0.0044 -0.0268 0.4269 -0.5185 0.2019 -0.0603 -0.6886 88. (0.00006) RY ( 7) C 1 s( 31.07%)p 0.05( 1.48%)d 2.17( 67.45%) 89. (0.00004) RY ( 8) C 1 s( 19.36%)p 0.16( 3.10%)d 4.01( 77.54%) 90. (0.00002) RY ( 9) C 1 s( 49.93%)p 0.03( 1.51%)d 0.97( 48.56%) 91. (0.00001) RY (10) C 1 s( 1.93%)p 1.84( 3.55%)d48.88( 94.51%) 92. (0.00582) RY ( 1) C 2 s( 0.28%)p99.99( 94.85%)d17.53( 4.87%) 0.0000 -0.0060 0.0524 -0.0012 0.0103 0.7005 -0.0005 -0.2251 0.0008 0.6380 -0.0824 0.2018 0.0028 -0.0156 0.0311 93. (0.00463) RY ( 2) C 2 s( 2.05%)p44.79( 92.01%)d 2.89( 5.94%) 0.0000 -0.0094 0.1423 -0.0146 0.0096 0.6566 0.0018 0.2833 -0.0025 -0.6392 -0.0206 -0.0257 -0.0797 -0.1454 0.1755 94. (0.00064) RY ( 3) C 2 s( 0.03%)p 5.87( 0.19%)d99.99( 99.78%) 0.0000 0.0000 0.0179 -0.0019 0.0002 -0.0038 -0.0020 0.0387 -0.0007 0.0194 -0.1850 -0.0075 -0.6984 -0.3301 -0.6056 95. (0.00046) RY ( 4) C 2 s( 23.99%)p 3.07( 73.60%)d 0.10( 2.42%) 0.0000 0.0024 0.4892 0.0235 0.0066 -0.1266 -0.0008 0.7719 -0.0015 0.3523 -0.1183 -0.0056 0.0246 -0.0211 0.0952 96. (0.00031) RY ( 5) C 2 s( 46.30%)p 0.33( 15.20%)d 0.83( 38.50%) 0.0000 0.0029 0.6631 0.1525 0.0095 -0.1151 -0.0019 -0.3704 -0.0072 -0.0379 0.5019 0.0971 -0.1113 -0.3050 0.1351 97. (0.00025) RY ( 6) C 2 s( 12.51%)p 0.98( 12.23%)d 6.02( 75.26%) 0.0000 0.0026 0.3387 0.1019 0.0037 -0.0535 0.0115 -0.3429 -0.0011 -0.0417 -0.7041 -0.4694 0.0147 0.0000 0.1906 98. (0.00016) RY ( 7) C 2 s( 48.28%)p 0.09( 4.29%)d 0.98( 47.43%) 0.0000 -0.0018 -0.3997 0.5684 0.0037 -0.0182 0.0040 0.1167 -0.0107 0.1697 0.1254 -0.2758 -0.2711 -0.3223 0.4529 99. (0.00008) RY ( 8) C 2 s( 31.23%)p 0.13( 3.97%)d 2.07( 64.80%) 100. (0.00002) RY ( 9) C 2 s( 33.01%)p 0.11( 3.59%)d 1.92( 63.40%) 101. (0.00000) RY (10) C 2 s( 2.38%)p 0.07( 0.18%)d40.86( 97.44%) 102. (0.00480) RY ( 1) C 3 s( 0.25%)p99.99( 92.81%)d27.66( 6.94%) 0.0000 0.0074 0.0484 -0.0106 -0.0114 -0.4826 -0.0127 -0.3581 0.0289 0.7522 0.0447 -0.1539 -0.0906 -0.1136 0.1502 103. (0.00226) RY ( 2) C 3 s( 1.28%)p74.65( 95.38%)d 2.62( 3.34%) 0.0000 -0.0181 0.1002 -0.0492 0.0231 -0.8478 -0.0016 0.1285 0.0073 -0.4668 -0.0906 0.1492 -0.0001 -0.0441 0.0321 104. (0.00077) RY ( 3) C 3 s( 0.01%)p99.99( 31.79%)d99.99( 68.19%) 0.0000 0.0001 0.0103 -0.0026 -0.0001 0.0625 -0.0124 -0.5177 -0.0055 -0.2141 -0.7226 -0.2787 -0.2279 -0.0014 -0.1738 105. (0.00027) RY ( 4) C 3 s( 0.03%)p99.99( 57.41%)d99.99( 42.56%) 0.0000 0.0000 0.0163 -0.0025 0.0012 -0.0448 -0.0115 0.6964 -0.0044 0.2950 -0.5545 -0.2595 0.1146 0.1541 0.1181 106. (0.00018) RY ( 5) C 3 s( 84.69%)p 0.03( 2.88%)d 0.15( 12.43%) 0.0000 0.0087 0.8917 -0.2274 -0.0226 0.1590 -0.0032 -0.0097 0.0046 0.0533 -0.1151 0.2675 0.0166 -0.1674 0.1059 107. (0.00008) RY ( 6) C 3 s( 19.97%)p 0.10( 1.90%)d 3.91( 78.13%) 108. (0.00003) RY ( 7) C 3 s( 73.15%)p 0.03( 2.23%)d 0.34( 24.62%) 109. (0.00001) RY ( 8) C 3 s( 18.42%)p 0.26( 4.71%)d 4.17( 76.87%) 110. (0.00000) RY ( 9) C 3 s( 0.92%)p 8.21( 7.52%)d99.93( 91.56%) 111. (0.00000) RY (10) C 3 s( 1.38%)p 2.57( 3.55%)d69.00( 95.08%) 112. (0.00488) RY ( 1) C 4 s( 0.03%)p99.99( 92.86%)d99.99( 7.11%) 0.0000 0.0133 -0.0053 0.0103 0.0255 0.6226 -0.0091 -0.2439 0.0268 0.6928 -0.1020 0.2439 -0.0076 0.0051 0.0336 113. (0.00253) RY ( 2) C 4 s( 0.16%)p99.99( 98.93%)d 5.85( 0.91%) 0.0000 0.0006 0.0386 0.0082 0.0312 -0.7549 0.0128 -0.2851 -0.0246 0.5801 0.0006 0.0041 0.0369 0.0553 -0.0683 114. (0.00033) RY ( 3) C 4 s( 0.21%)p 0.16( 0.03%)d99.99( 99.76%) 0.0000 0.0000 0.0451 -0.0087 0.0002 0.0045 0.0052 -0.0126 0.0030 -0.0110 -0.6181 -0.3026 0.4725 0.3335 0.4353 115. (0.00029) RY ( 4) C 4 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0001 0.0034 0.0047 0.0001 -0.0562 0.0011 0.8753 0.0004 0.3583 0.2062 0.0701 0.1700 0.0506 0.1529 116. (0.00016) RY ( 5) C 4 s( 57.46%)p 0.00( 0.20%)d 0.74( 42.34%) 0.0000 0.0034 0.7511 -0.1021 0.0269 -0.0318 0.0024 -0.0104 -0.0013 0.0101 -0.0260 -0.0105 -0.2302 -0.4152 0.4442 117. (0.00009) RY ( 6) C 4 s( 41.25%)p 0.02( 0.99%)d 1.40( 57.76%) 118. (0.00004) RY ( 7) C 4 s( 97.22%)p 0.00( 0.10%)d 0.03( 2.68%) 119. (0.00000) RY ( 8) C 4 s( 1.50%)p 4.34( 6.50%)d61.37( 92.00%) 120. (0.00000) RY ( 9) C 4 s( 0.05%)p99.99( 10.21%)d99.99( 89.74%) 121. (0.00000) RY (10) C 4 s( 2.19%)p 0.28( 0.61%)d44.47( 97.20%) 122. (0.00477) RY ( 1) C 5 s( 0.38%)p99.99( 91.79%)d20.77( 7.83%) 0.0000 -0.0143 0.0566 -0.0192 -0.0370 -0.9359 -0.0051 -0.1293 0.0060 0.1544 -0.0604 0.0946 -0.0679 -0.1656 0.1836 123. (0.00205) RY ( 2) C 5 s( 0.00%)p 1.00( 98.74%)d 0.01( 1.26%) 0.0000 -0.0003 0.0039 -0.0019 0.0077 -0.1988 -0.0135 0.3689 0.0335 -0.9003 -0.0368 0.0964 0.0210 0.0274 -0.0270 124. (0.00056) RY ( 3) C 5 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 0.0000 0.0000 -0.0004 0.0015 -0.0001 -0.0017 0.0007 0.0325 0.0002 0.0152 0.2154 0.0242 0.6934 0.3216 0.6062 125. (0.00018) RY ( 4) C 5 s( 0.00%)p 1.00( 84.89%)d 0.18( 15.11%) 0.0000 0.0001 0.0005 0.0034 0.0002 -0.0586 -0.0015 0.8462 -0.0008 0.3597 0.3380 0.1472 -0.0598 -0.0842 -0.0673 126. (0.00014) RY ( 5) C 5 s( 0.21%)p 6.24( 1.33%)d99.99( 98.45%) 0.0000 0.0005 0.0446 -0.0120 -0.0055 0.0266 0.0116 -0.0394 -0.0284 0.1005 -0.3315 0.8480 0.1847 0.2384 -0.2540 127. (0.00010) RY ( 6) C 5 s( 95.13%)p 0.00( 0.08%)d 0.05( 4.78%) 0.0000 0.0065 0.8559 -0.4676 0.0176 0.0221 0.0020 0.0053 -0.0018 -0.0037 0.0242 -0.0955 0.1356 -0.0536 -0.1299 128. (0.00003) RY ( 7) C 5 s( 95.77%)p 0.00( 0.38%)d 0.04( 3.85%) 129. (0.00000) RY ( 8) C 5 s( 2.18%)p 3.23( 7.04%)d41.64( 90.78%) 130. (0.00000) RY ( 9) C 5 s( 2.83%)p 2.94( 8.33%)d31.38( 88.84%) 131. (0.00000) RY (10) C 5 s( 3.56%)p 2.10( 7.48%)d25.00( 88.96%) 132. (0.00498) RY ( 1) C 6 s( 0.04%)p99.99( 93.05%)d99.99( 6.91%) 0.0000 0.0135 -0.0111 0.0099 0.0131 0.2713 0.0148 0.3765 -0.0325 -0.8448 0.0552 -0.1590 -0.0909 -0.1057 0.1461 133. (0.00256) RY ( 2) C 6 s( 0.27%)p99.99( 98.80%)d 3.43( 0.93%) 0.0000 0.0009 0.0517 0.0062 0.0394 -0.9501 -0.0031 0.0573 0.0132 -0.2832 0.0298 -0.0604 0.0223 0.0375 -0.0537 134. (0.00035) RY ( 3) C 6 s( 0.01%)p 1.00( 0.50%)d99.99( 99.50%) 0.0000 0.0001 0.0084 -0.0012 0.0006 0.0041 -0.0065 -0.0647 -0.0030 -0.0269 0.8363 0.3223 0.3368 0.0398 0.2768 135. (0.00030) RY ( 4) C 6 s( 0.01%)p99.99( 89.81%)d99.99( 10.18%) 0.0000 0.0000 0.0113 -0.0024 0.0008 0.0572 -0.0006 -0.8702 -0.0003 -0.3709 -0.1755 -0.0755 0.1660 0.1106 0.1596 136. (0.00019) RY ( 5) C 6 s( 73.65%)p 0.00( 0.09%)d 0.36( 26.26%) 0.0000 0.0038 0.8486 -0.1282 0.0222 -0.0071 0.0057 0.0138 -0.0106 0.0074 -0.1661 0.3168 -0.0997 -0.2327 0.2655 137. (0.00010) RY ( 6) C 6 s( 25.28%)p 0.05( 1.23%)d 2.91( 73.50%) 138. (0.00004) RY ( 7) C 6 s( 96.53%)p 0.00( 0.13%)d 0.03( 3.35%) 139. (0.00000) RY ( 8) C 6 s( 1.71%)p 3.83( 6.55%)d53.58( 91.74%) 140. (0.00000) RY ( 9) C 6 s( 0.42%)p19.37( 8.16%)d99.99( 91.41%) 141. (0.00000) RY (10) C 6 s( 2.14%)p 0.89( 1.89%)d44.86( 95.97%) 142. (0.00428) RY ( 1) C 7 s( 0.20%)p99.99( 92.00%)d39.03( 7.80%) 0.0000 0.0088 0.0434 -0.0062 -0.0224 -0.7016 0.0077 0.2024 -0.0227 -0.6210 -0.1057 0.2565 -0.0066 0.0067 0.0303 143. (0.00228) RY ( 2) C 7 s( 1.40%)p68.29( 95.90%)d 1.92( 2.69%) 0.0000 -0.0180 0.1067 -0.0483 0.0162 -0.6719 0.0077 -0.3076 -0.0164 0.6421 0.0129 -0.0650 -0.0440 -0.0984 0.1045 144. (0.00075) RY ( 3) C 7 s( 0.02%)p99.99( 44.04%)d99.99( 55.94%) 0.0000 0.0008 0.0146 -0.0001 -0.0005 -0.0425 0.0113 0.6120 0.0042 0.2528 0.4643 0.2383 -0.3394 -0.2515 -0.3295 145. (0.00031) RY ( 4) C 7 s( 0.11%)p99.99( 47.84%)d99.99( 52.05%) 0.0000 0.0005 0.0331 0.0000 0.0010 -0.0425 -0.0110 0.6385 -0.0059 0.2622 -0.6385 -0.2648 0.0993 0.1658 0.0737 146. (0.00017) RY ( 5) C 7 s( 91.58%)p 0.03( 2.44%)d 0.07( 5.98%) 0.0000 0.0078 0.9342 -0.2075 -0.0202 0.1234 -0.0021 0.0197 0.0003 -0.0915 0.0130 -0.0703 -0.0261 -0.1911 0.1323 147. (0.00008) RY ( 6) C 7 s( 14.91%)p 0.13( 1.95%)d 5.57( 83.14%) 148. (0.00003) RY ( 7) C 7 s( 64.62%)p 0.05( 3.10%)d 0.50( 32.29%) 149. (0.00001) RY ( 8) C 7 s( 25.56%)p 0.19( 4.88%)d 2.72( 69.55%) 150. (0.00001) RY ( 9) C 7 s( 0.18%)p43.31( 7.99%)d99.99( 91.82%) 151. (0.00000) RY (10) C 7 s( 1.50%)p 0.02( 0.03%)d65.68( 98.47%) 152. (0.00088) RY ( 1) H 8 s(100.00%) -0.0017 1.0000 153. (0.00061) RY ( 1) H 9 s(100.00%) -0.0018 1.0000 154. (0.00061) RY ( 1) H 10 s(100.00%) -0.0018 1.0000 155. (0.00060) RY ( 1) H 11 s(100.00%) -0.0018 1.0000 156. (0.00082) RY ( 1) H 12 s(100.00%) -0.0020 1.0000 157. (0.00585) RY ( 1) C 13 s( 0.02%)p99.99( 94.22%)d99.99( 5.76%) 0.0000 0.0147 -0.0016 -0.0056 0.0303 -0.7695 -0.0139 0.1588 0.0086 -0.5689 -0.1667 -0.0319 -0.1114 0.0387 -0.1218 158. (0.00534) RY ( 2) C 13 s( 0.02%)p99.99( 93.15%)d99.99( 6.83%) 0.0000 0.0099 -0.0091 -0.0074 0.0075 0.5579 -0.0114 0.4681 -0.0146 -0.6331 0.0672 0.0912 -0.1375 -0.1910 -0.0043 159. (0.00162) RY ( 3) C 13 s( 1.40%)p55.64( 78.16%)d14.54( 20.43%) 0.0000 -0.0158 0.1173 0.0056 -0.0153 -0.1435 0.0172 0.7243 0.0226 0.4852 -0.1073 0.0388 -0.0191 -0.2599 -0.3513 160. (0.00072) RY ( 4) C 13 s( 12.53%)p 0.24( 3.02%)d 6.74( 84.45%) 0.0000 0.0038 0.3536 0.0159 -0.0017 0.1665 0.0186 0.0192 -0.0129 0.0395 -0.7410 -0.3505 -0.3065 0.1722 0.2213 161. (0.00060) RY ( 5) C 13 s( 45.24%)p 0.06( 2.94%)d 1.15( 51.82%) 0.0000 0.0006 0.6724 -0.0186 -0.0186 -0.1180 0.0361 0.0895 -0.0033 -0.0760 0.2436 -0.1521 0.4595 -0.2344 0.4118 162. (0.00028) RY ( 6) C 13 s( 12.31%)p 1.52( 18.65%)d 5.61( 69.04%) 0.0000 0.0132 0.3430 0.0725 -0.0104 0.1155 0.0211 -0.3928 0.0172 -0.1342 -0.3200 0.3336 0.2252 -0.3044 -0.5773 163. (0.00021) RY ( 7) C 13 s( 1.52%)p 3.67( 5.58%)d61.09( 92.90%) 0.0000 0.0046 0.1117 0.0521 -0.0246 -0.0153 -0.0057 -0.2340 -0.0119 0.0047 0.3401 -0.5690 -0.4870 -0.4360 -0.2495 164. (0.00020) RY ( 8) C 13 s( 21.47%)p 0.05( 1.14%)d 3.60( 77.39%) 0.0000 -0.0022 0.4617 0.0389 -0.0105 0.0707 -0.0085 0.0754 0.0051 -0.0222 0.3466 0.0295 -0.1642 0.7031 -0.3627 165. (0.00005) RY ( 9) C 13 s( 26.67%)p 0.09( 2.52%)d 2.65( 70.80%) 166. (0.00001) RY (10) C 13 s( 78.70%)p 0.01( 1.05%)d 0.26( 20.25%) 167. (0.02279) RY ( 1) C 14 s( 5.61%)p16.69( 93.60%)d 0.14( 0.79%) 0.0000 0.0194 0.2358 0.0109 -0.0085 0.1892 0.0411 -0.5406 -0.0534 0.7767 -0.0077 0.0659 0.0201 0.0556 0.0041 168. (0.00876) RY ( 2) C 14 s( 3.34%)p14.51( 48.43%)d14.45( 48.23%) 0.0000 0.0363 0.1619 0.0764 0.0401 -0.5677 0.0142 -0.3825 0.0142 -0.1171 0.3878 -0.4795 -0.0313 -0.2059 -0.2420 169. (0.00395) RY ( 3) C 14 s( 0.01%)p16.97( 0.22%)d99.99( 99.77%) 0.0000 0.0001 0.0067 0.0092 -0.0233 -0.0046 0.0297 0.0019 0.0272 -0.0046 0.4703 -0.0772 0.2716 0.0661 0.8321 170. (0.00268) RY ( 4) C 14 s( 37.54%)p 0.61( 23.00%)d 1.05( 39.45%) 0.0000 0.0076 0.6064 0.0871 -0.0068 -0.4722 0.0033 0.0726 0.0041 -0.0421 -0.3922 0.2609 -0.2632 0.0171 0.3211 171. (0.00254) RY ( 5) C 14 s( 0.43%)p99.99( 86.84%)d29.89( 12.73%) 0.0000 0.0052 -0.0014 0.0650 0.0063 0.2735 -0.0254 -0.6899 -0.0222 -0.5626 -0.1308 0.2762 0.0166 -0.1488 0.1071 172. (0.00125) RY ( 6) C 14 s( 0.26%)p39.19( 10.24%)d99.99( 89.49%) 0.0000 0.0203 0.0341 0.0323 -0.0116 -0.2979 0.0187 -0.0754 -0.0268 -0.0824 0.1367 0.3959 0.5245 0.6125 -0.2630 173. (0.00062) RY ( 7) C 14 s( 69.76%)p 0.26( 18.08%)d 0.17( 12.16%) 0.0000 -0.0106 0.6095 -0.5710 0.0249 0.3633 0.0167 0.0802 -0.0045 -0.2036 0.1606 -0.2124 0.0216 0.1827 -0.1297 174. (0.00027) RY ( 8) C 14 s( 78.09%)p 0.20( 15.81%)d 0.08( 6.11%) 0.0000 -0.0162 0.3818 0.7968 0.0105 0.3445 0.0081 0.1829 -0.0044 -0.0758 0.1387 -0.1091 0.1081 0.0061 -0.1350 175. (0.00018) RY ( 9) C 14 s( 4.83%)p 0.68( 3.28%)d19.04( 91.89%) 0.0000 0.0097 0.1702 -0.1386 0.0131 -0.0535 -0.0019 0.1513 -0.0098 0.0825 -0.0410 0.2354 0.6031 -0.6993 -0.0954 176. (0.00000) RY (10) C 14 s( 0.31%)p 3.38( 1.03%)d99.99( 98.66%) 177. (0.00186) RY ( 1) O 15 s( 0.52%)p99.99( 98.84%)d 1.23( 0.64%) 0.0000 -0.0040 -0.0494 0.0525 0.0111 -0.8580 0.0091 -0.3103 -0.0007 -0.3946 -0.0007 -0.0312 -0.0361 -0.0640 0.0040 178. (0.00057) RY ( 2) O 15 s( 1.10%)p87.39( 95.82%)d 2.81( 3.08%) 0.0000 0.0008 0.1029 -0.0194 0.0063 0.4850 -0.0076 -0.6400 -0.0040 -0.5597 0.0865 0.0469 0.0814 -0.1110 0.0470 179. (0.00018) RY ( 3) O 15 s( 83.18%)p 0.04( 3.24%)d 0.16( 13.58%) 0.0000 0.0031 0.9120 0.0047 0.0124 -0.0832 0.0035 -0.0460 0.0201 0.1509 0.0700 -0.2449 -0.0250 -0.1685 -0.2047 180. (0.00012) RY ( 4) O 15 s( 10.30%)p 7.67( 78.92%)d 1.05( 10.78%) 0.0000 -0.0109 0.1289 0.2937 -0.0010 0.0924 0.0166 0.6286 -0.0193 -0.6204 0.0115 -0.0085 -0.2606 -0.1593 0.1197 181. (0.00006) RY ( 5) O 15 s( 71.41%)p 0.19( 13.81%)d 0.21( 14.77%) 182. (0.00002) RY ( 6) O 15 s( 17.58%)p 0.09( 1.50%)d 4.60( 80.93%) 183. (0.00001) RY ( 7) O 15 s( 2.60%)p 0.20( 0.52%)d37.32( 96.89%) 184. (0.00001) RY ( 8) O 15 s( 0.18%)p14.79( 2.65%)d99.99( 97.17%) 185. (0.00000) RY ( 9) O 15 s( 12.13%)p 0.37( 4.47%)d 6.87( 83.40%) 186. (0.00000) RY (10) O 15 s( 1.03%)p 1.15( 1.19%)d94.55( 97.78%) 187. (0.00136) RY ( 1) O 16 s( 37.08%)p 1.56( 57.97%)d 0.13( 4.95%) 0.0000 0.0014 0.6059 0.0611 0.0111 0.2983 0.0084 0.6175 -0.0008 -0.3304 -0.1684 0.0484 -0.0422 -0.0578 0.1169 188. (0.00081) RY ( 2) O 16 s( 0.14%)p99.99( 94.78%)d35.51( 5.08%) 0.0000 -0.0001 0.0368 0.0088 0.0001 0.4743 0.0007 -0.5959 0.0007 -0.6065 0.1023 -0.0015 0.0576 -0.0091 0.1921 189. (0.00060) RY ( 3) O 16 s( 48.14%)p 0.88( 42.45%)d 0.20( 9.41%) 0.0000 -0.0042 0.6844 0.1142 -0.0043 0.1094 0.0028 -0.3963 -0.0059 0.5054 0.0664 0.0445 0.2054 0.1704 -0.1284 190. (0.00006) RY ( 4) O 16 s( 17.15%)p 3.94( 67.50%)d 0.90( 15.35%) 191. (0.00004) RY ( 5) O 16 s( 16.53%)p 1.27( 20.93%)d 3.78( 62.54%) 192. (0.00002) RY ( 6) O 16 s( 1.75%)p 1.46( 2.54%)d54.78( 95.71%) 193. (0.00001) RY ( 7) O 16 s( 62.91%)p 0.05( 2.98%)d 0.54( 34.11%) 194. (0.00001) RY ( 8) O 16 s( 0.41%)p15.76( 6.53%)d99.99( 93.06%) 195. (0.00000) RY ( 9) O 16 s( 1.79%)p 2.10( 3.74%)d52.85( 94.47%) 196. (0.00000) RY (10) O 16 s( 14.15%)p 0.08( 1.13%)d 5.99( 84.72%) 197. (0.00206) RY ( 1) H 17 s(100.00%) 0.0085 1.0000 198. (0.00154) RY ( 1)Br 18 s( 5.11%)p 6.13( 31.31%)d12.45( 63.58%) 0.0000 0.0000 0.0000 0.0074 0.2248 0.0211 0.0078 0.0003 0.0000 0.0000 0.0195 -0.4093 0.0000 0.0000 -0.0278 0.2742 0.0000 0.0000 -0.0060 -0.2630 0.0000 -0.6405 0.0000 -0.0196 0.0000 -0.2280 0.0000 0.1031 0.0000 -0.4032 199. (0.00107) RY ( 2)Br 18 s( 1.98%)p21.95( 43.47%)d27.55( 54.55%) 0.0000 0.0000 0.0000 0.0041 0.1378 -0.0277 0.0040 0.0031 0.0000 0.0000 -0.0020 0.3859 0.0000 0.0000 -0.0178 0.4374 0.0000 0.0000 -0.0046 -0.3068 0.0000 0.3347 0.0000 0.2463 0.0000 -0.1201 0.0000 -0.4402 0.0000 -0.4057 200. (0.00050) RY ( 3)Br 18 s( 31.32%)p 1.55( 48.55%)d 0.64( 20.14%) 0.0000 0.0000 0.0000 0.0145 0.5578 0.0313 0.0281 0.0039 0.0000 0.0000 0.0160 0.0641 0.0000 0.0000 -0.0609 0.3666 0.0000 0.0000 -0.0319 0.5848 0.0000 -0.1301 0.0000 -0.2169 0.0000 0.2626 0.0000 -0.2254 0.0000 0.1326 201. (0.00018) RY ( 4)Br 18 s( 5.64%)p 4.39( 24.75%)d12.35( 69.61%) 0.0000 0.0000 0.0000 -0.0062 0.2316 0.0290 -0.0413 0.0126 0.0000 0.0000 0.0016 0.4291 0.0000 0.0000 0.0215 -0.2288 0.0000 0.0000 0.0155 -0.1016 0.0000 -0.1828 0.0000 -0.3691 0.0000 -0.6677 0.0000 -0.1140 0.0000 0.2600 202. (0.00009) RY ( 5)Br 18 s( 16.08%)p 2.95( 47.51%)d 2.26( 36.40%) 203. (0.00007) RY ( 6)Br 18 s( 9.05%)p 2.13( 19.30%)d 7.91( 71.64%) 204. (0.00005) RY ( 7)Br 18 s( 4.25%)p 8.52( 36.15%)d14.04( 59.61%) 205. (0.00004) RY ( 8)Br 18 s( 28.70%)p 0.29( 8.41%)d 2.19( 62.89%) 206. (0.00002) RY ( 9)Br 18 s( 84.80%)p 0.05( 4.53%)d 0.13( 10.67%) 207. (0.00001) RY (10)Br 18 s( 14.48%)p 2.48( 35.88%)d 3.43( 49.64%) 208. (0.00000) RY (11)Br 18 s( 98.63%)p 0.01( 0.80%)d 0.01( 0.58%) 209. (0.00000) RY (12)Br 18 s( 99.88%)p 0.00( 0.05%)d 0.00( 0.07%) 210. (0.00144) RY ( 1) H 19 s(100.00%) -0.0044 1.0000 211. (0.00228) RY ( 1) H 20 s(100.00%) -0.0051 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 ( 1) O 15 -- -- 137.4 90.1 -- -- -- -- 27. LP ( 2) O 15 -- -- 107.6 202.1 -- -- -- -- 28. LP ( 1) O 16 -- -- 41.1 272.2 -- -- -- -- 29. LP ( 2) O 16 -- -- 54.5 124.4 -- -- -- -- 31. LP ( 2)Br 18 -- -- 50.2 219.3 -- -- -- -- 32. LP ( 3)Br 18 -- -- 48.8 359.8 -- -- -- -- 33. BD ( 1) C 1- C 2 78.7 190.4 77.2 192.8 2.8 100.7 8.8 1.7 34. BD ( 2) C 1- C 2 78.7 190.4 66.5 98.3 87.4 67.6 93.9 88.4 35. BD ( 1) C 1- C 13 54.0 347.7 51.7 346.8 2.4 124.5 166.7 1.7 38. BD ( 1) C 2- C 7 30.2 230.1 29.4 232.8 1.6 -- -- -- 39. BD ( 1) C 3- C 4 80.6 187.7 82.0 187.0 1.6 100.7 8.4 1.5 40. BD ( 2) C 3- C 4 80.6 187.7 67.1 94.4 89.3 112.2 274.6 89.2 42. BD ( 1) C 4- C 5 29.3 231.8 30.1 229.5 1.4 151.3 53.7 1.1 44. BD ( 1) C 5- C 6 44.4 338.6 43.5 337.8 1.1 134.4 159.5 1.3 46. BD ( 1) C 6- C 7 98.7 7.7 97.5 7.1 1.4 80.1 188.2 1.4 47. BD ( 2) C 6- C 7 98.7 7.7 113.5 274.6 89.4 67.2 94.8 89.2 50. BD ( 1) C 13- C 14 98.5 41.8 98.9 40.3 1.6 -- -- -- 51. BD ( 1) C 13-Br 18 113.9 287.4 111.0 290.5 4.0 68.3 109.6 2.9 53. BD ( 1) C 14- O 15 137.9 91.2 142.1 85.6 5.5 46.5 274.7 5.0 54. BD ( 2) C 14- O 15 137.9 91.2 59.7 123.1 83.3 48.8 128.3 85.1 55. BD ( 1) C 14- O 16 46.3 350.7 49.3 355.9 4.9 -- -- -- 56. BD ( 1) O 16- H 17 100.4 42.1 97.5 39.8 3.7 -- -- -- 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 26. LP ( 1) O 15 75. BD*( 1) C 13- C 14 2.06 0.88 0.038 26. LP ( 1) O 15 80. BD*( 1) C 14- O 16 1.37 0.93 0.032 26. LP ( 1) O 15 167. RY ( 1) C 14 11.00 1.32 0.108 26. LP ( 1) O 15 170. RY ( 4) C 14 0.54 2.36 0.032 26. LP ( 1) O 15 174. RY ( 8) C 14 0.60 3.93 0.043 27. LP ( 2) O 15 61. BD*( 1) C 1- H 20 0.56 0.71 0.018 27. LP ( 2) O 15 75. BD*( 1) C 13- C 14 24.78 0.59 0.108 27. LP ( 2) O 15 80. BD*( 1) C 14- O 16 33.04 0.64 0.130 27. LP ( 2) O 15 168. RY ( 2) C 14 3.05 1.84 0.067 27. LP ( 2) O 15 170. RY ( 4) C 14 0.93 2.08 0.039 27. LP ( 2) O 15 171. RY ( 5) C 14 0.59 1.08 0.023 27. LP ( 2) O 15 182. RY ( 6) O 15 0.83 2.40 0.040 28. LP ( 1) O 16 75. BD*( 1) C 13- C 14 0.88 0.85 0.024 28. LP ( 1) O 16 78. BD*( 1) C 14- O 15 8.46 1.13 0.087 28. LP ( 1) O 16 167. RY ( 1) C 14 2.13 1.29 0.047 28. LP ( 1) O 16 170. RY ( 4) C 14 1.52 2.34 0.053 29. LP ( 2) O 16 79. BD*( 2) C 14- O 15 53.46 0.34 0.120 29. LP ( 2) O 16 169. RY ( 3) C 14 2.38 2.45 0.068 31. LP ( 2)Br 18 75. BD*( 1) C 13- C 14 2.23 0.63 0.033 31. LP ( 2)Br 18 77. BD*( 1) C 13- H 19 1.44 0.76 0.029 31. LP ( 2)Br 18 79. BD*( 2) C 14- O 15 1.41 0.31 0.019 31. LP ( 2)Br 18 158. RY ( 2) C 13 1.10 1.15 0.032 32. LP ( 3)Br 18 59. BD*( 2) C 1- C 2 5.78 0.28 0.036 32. LP ( 3)Br 18 60. BD*( 1) C 1- C 13 1.22 0.69 0.026 32. LP ( 3)Br 18 76. BD*( 1) C 13-Br 18 1.58 0.31 0.020 32. LP ( 3)Br 18 157. RY ( 1) C 13 0.83 1.03 0.026 33. BD ( 1) C 1- C 2 60. BD*( 1) C 1- C 13 1.00 1.05 0.029 33. BD ( 1) C 1- C 2 61. BD*( 1) C 1- H 20 0.77 1.11 0.026 33. BD ( 1) C 1- C 2 62. BD*( 1) C 2- C 3 1.86 1.15 0.041 33. BD ( 1) C 1- C 2 63. BD*( 1) C 2- C 7 2.33 1.15 0.046 33. BD ( 1) C 1- C 2 64. BD*( 1) C 3- C 4 1.08 1.23 0.033 33. BD ( 1) C 1- C 2 71. BD*( 1) C 6- C 7 0.95 1.24 0.031 33. BD ( 1) C 1- C 2 75. BD*( 1) C 13- C 14 0.65 0.99 0.023 33. BD ( 1) C 1- C 2 102. RY ( 1) C 3 1.46 1.90 0.047 33. BD ( 1) C 1- C 2 142. RY ( 1) C 7 0.95 1.90 0.038 33. BD ( 1) C 1- C 2 158. RY ( 2) C 13 1.31 1.51 0.040 34. BD ( 2) C 1- C 2 59. BD*( 2) C 1- C 2 10.22 0.27 0.047 34. BD ( 2) C 1- C 2 65. BD*( 2) C 3- C 4 25.13 0.31 0.079 34. BD ( 2) C 1- C 2 72. BD*( 2) C 6- C 7 23.13 0.31 0.075 34. BD ( 2) C 1- C 2 75. BD*( 1) C 13- C 14 0.77 0.62 0.020 34. BD ( 2) C 1- C 2 76. BD*( 1) C 13-Br 18 3.88 0.31 0.031 34. BD ( 2) C 1- C 2 95. RY ( 4) C 2 0.52 1.07 0.021 34. BD ( 2) C 1- C 2 104. RY ( 3) C 3 1.50 1.78 0.046 34. BD ( 2) C 1- C 2 144. RY ( 3) C 7 1.65 1.61 0.046 35. BD ( 1) C 1- C 13 58. BD*( 1) C 1- C 2 1.14 1.17 0.033 35. BD ( 1) C 1- C 13 62. BD*( 1) C 2- C 3 2.08 1.13 0.043 35. BD ( 1) C 1- C 13 75. BD*( 1) C 13- C 14 0.57 0.97 0.021 35. BD ( 1) C 1- C 13 77. BD*( 1) C 13- H 19 0.73 1.09 0.025 35. BD ( 1) C 1- C 13 80. BD*( 1) C 14- O 16 1.72 1.02 0.037 35. BD ( 1) C 1- C 13 92. RY ( 1) C 2 1.83 1.85 0.052 35. BD ( 1) C 1- C 13 93. RY ( 2) C 2 1.04 1.89 0.040 35. BD ( 1) C 1- C 13 167. RY ( 1) C 14 1.77 1.41 0.045 36. BD ( 1) C 1- H 20 58. BD*( 1) C 1- C 2 0.51 1.07 0.021 36. BD ( 1) C 1- H 20 62. BD*( 1) C 2- C 3 0.55 1.03 0.021 36. BD ( 1) C 1- H 20 63. BD*( 1) C 2- C 7 4.78 1.03 0.063 36. BD ( 1) C 1- H 20 77. BD*( 1) C 13- H 19 2.58 0.99 0.045 36. BD ( 1) C 1- H 20 92. RY ( 1) C 2 1.39 1.75 0.044 36. BD ( 1) C 1- H 20 158. RY ( 2) C 13 0.68 1.39 0.027 37. BD ( 1) C 2- C 3 58. BD*( 1) C 1- C 2 1.96 1.15 0.042 37. BD ( 1) C 2- C 3 60. BD*( 1) C 1- C 13 2.85 1.00 0.048 37. BD ( 1) C 2- C 3 63. BD*( 1) C 2- C 7 1.76 1.10 0.039 37. BD ( 1) C 2- C 3 64. BD*( 1) C 3- C 4 1.08 1.18 0.032 37. BD ( 1) C 2- C 3 66. BD*( 1) C 3- H 12 0.56 1.08 0.022 37. BD ( 1) C 2- C 3 68. BD*( 1) C 4- H 11 1.88 1.10 0.041 37. BD ( 1) C 2- C 3 74. BD*( 1) C 7- H 8 1.49 1.07 0.036 37. BD ( 1) C 2- C 3 82. RY ( 1) C 1 1.51 1.71 0.045 37. BD ( 1) C 2- C 3 112. RY ( 1) C 4 1.16 1.85 0.041 37. BD ( 1) C 2- C 3 113. RY ( 2) C 4 1.03 1.31 0.033 37. BD ( 1) C 2- C 3 142. RY ( 1) C 7 0.56 1.85 0.029 38. BD ( 1) C 2- C 7 58. BD*( 1) C 1- C 2 2.14 1.15 0.044 38. BD ( 1) C 2- C 7 61. BD*( 1) C 1- H 20 1.34 1.06 0.034 38. BD ( 1) C 2- C 7 62. BD*( 1) C 2- C 3 1.79 1.10 0.040 38. BD ( 1) C 2- C 7 66. BD*( 1) C 3- H 12 1.30 1.08 0.033 38. BD ( 1) C 2- C 7 71. BD*( 1) C 6- C 7 1.28 1.19 0.035 38. BD ( 1) C 2- C 7 73. BD*( 1) C 6- H 9 1.86 1.10 0.040 38. BD ( 1) C 2- C 7 74. BD*( 1) C 7- H 8 0.63 1.08 0.023 38. BD ( 1) C 2- C 7 82. RY ( 1) C 1 0.78 1.71 0.033 38. BD ( 1) C 2- C 7 102. RY ( 1) C 3 0.57 1.85 0.029 38. BD ( 1) C 2- C 7 132. RY ( 1) C 6 1.21 1.85 0.042 38. BD ( 1) C 2- C 7 133. RY ( 2) C 6 0.98 1.32 0.032 39. BD ( 1) C 3- C 4 58. BD*( 1) C 1- C 2 2.21 1.16 0.045 39. BD ( 1) C 3- C 4 62. BD*( 1) C 2- C 3 1.22 1.11 0.033 39. BD ( 1) C 3- C 4 66. BD*( 1) C 3- H 12 1.11 1.09 0.031 39. BD ( 1) C 3- C 4 67. BD*( 1) C 4- C 5 1.27 1.17 0.034 39. BD ( 1) C 3- C 4 68. BD*( 1) C 4- H 11 1.15 1.11 0.032 39. BD ( 1) C 3- C 4 70. BD*( 1) C 5- H 10 1.54 1.10 0.037 39. BD ( 1) C 3- C 4 93. RY ( 2) C 2 2.23 1.88 0.058 39. BD ( 1) C 3- C 4 122. RY ( 1) C 5 1.03 1.88 0.039 39. BD ( 1) C 3- C 4 123. RY ( 2) C 5 0.84 1.34 0.030 40. BD ( 2) C 3- C 4 57. LV ( 1) C 5 79.58 0.15 0.096 40. BD ( 2) C 3- C 4 59. BD*( 2) C 1- C 2 13.15 0.25 0.052 40. BD ( 2) C 3- C 4 65. BD*( 2) C 3- C 4 1.03 0.29 0.015 40. BD ( 2) C 3- C 4 124. RY ( 3) C 5 0.52 2.18 0.030 40. BD ( 2) C 3- C 4 125. RY ( 4) C 5 1.50 1.01 0.035 41. BD ( 1) C 3- H 12 63. BD*( 1) C 2- C 7 3.61 1.01 0.054 41. BD ( 1) C 3- H 12 64. BD*( 1) C 3- C 4 0.60 1.09 0.023 41. BD ( 1) C 3- H 12 67. BD*( 1) C 4- C 5 3.21 1.05 0.052 41. BD ( 1) C 3- H 12 93. RY ( 2) C 2 0.78 1.77 0.033 41. BD ( 1) C 3- H 12 112. RY ( 1) C 4 1.05 1.76 0.038 42. BD ( 1) C 4- C 5 64. BD*( 1) C 3- C 4 1.27 1.19 0.035 42. BD ( 1) C 4- C 5 66. BD*( 1) C 3- H 12 2.03 1.08 0.042 42. BD ( 1) C 4- C 5 68. BD*( 1) C 4- H 11 0.95 1.10 0.029 42. BD ( 1) C 4- C 5 69. BD*( 1) C 5- C 6 0.91 1.15 0.029 42. BD ( 1) C 4- C 5 70. BD*( 1) C 5- H 10 0.75 1.09 0.026 42. BD ( 1) C 4- C 5 73. BD*( 1) C 6- H 9 1.61 1.10 0.038 42. BD ( 1) C 4- C 5 102. RY ( 1) C 3 0.72 1.85 0.033 42. BD ( 1) C 4- C 5 103. RY ( 2) C 3 1.27 1.43 0.038 42. BD ( 1) C 4- C 5 132. RY ( 1) C 6 0.91 1.85 0.037 42. BD ( 1) C 4- C 5 133. RY ( 2) C 6 1.02 1.32 0.033 43. BD ( 1) C 4- H 11 62. BD*( 1) C 2- C 3 3.51 0.99 0.053 43. BD ( 1) C 4- H 11 64. BD*( 1) C 3- C 4 0.61 1.07 0.023 43. BD ( 1) C 4- H 11 69. BD*( 1) C 5- C 6 3.10 1.03 0.050 43. BD ( 1) C 4- H 11 102. RY ( 1) C 3 0.79 1.73 0.033 43. BD ( 1) C 4- H 11 122. RY ( 1) C 5 0.92 1.76 0.036 44. BD ( 1) C 5- C 6 67. BD*( 1) C 4- C 5 0.91 1.15 0.029 44. BD ( 1) C 5- C 6 68. BD*( 1) C 4- H 11 1.67 1.10 0.038 44. BD ( 1) C 5- C 6 70. BD*( 1) C 5- H 10 0.71 1.09 0.025 44. BD ( 1) C 5- C 6 71. BD*( 1) C 6- C 7 1.25 1.19 0.035 44. BD ( 1) C 5- C 6 73. BD*( 1) C 6- H 9 0.89 1.10 0.028 44. BD ( 1) C 5- C 6 74. BD*( 1) C 7- H 8 2.05 1.08 0.042 44. BD ( 1) C 5- C 6 112. RY ( 1) C 4 0.93 1.86 0.037 44. BD ( 1) C 5- C 6 113. RY ( 2) C 4 0.99 1.32 0.032 44. BD ( 1) C 5- C 6 142. RY ( 1) C 7 0.86 1.86 0.036 44. BD ( 1) C 5- C 6 143. RY ( 2) C 7 1.08 1.42 0.035 45. BD ( 1) C 5- H 10 64. BD*( 1) C 3- C 4 3.23 1.08 0.053 45. BD ( 1) C 5- H 10 71. BD*( 1) C 6- C 7 3.20 1.08 0.053 45. BD ( 1) C 5- H 10 112. RY ( 1) C 4 0.91 1.75 0.036 45. BD ( 1) C 5- H 10 132. RY ( 1) C 6 0.89 1.75 0.035 46. BD ( 1) C 6- C 7 58. BD*( 1) C 1- C 2 2.53 1.16 0.048 46. BD ( 1) C 6- C 7 63. BD*( 1) C 2- C 7 1.40 1.12 0.035 46. BD ( 1) C 6- C 7 69. BD*( 1) C 5- C 6 1.26 1.16 0.034 46. BD ( 1) C 6- C 7 70. BD*( 1) C 5- H 10 1.45 1.11 0.036 46. BD ( 1) C 6- C 7 73. BD*( 1) C 6- H 9 1.15 1.11 0.032 46. BD ( 1) C 6- C 7 74. BD*( 1) C 7- H 8 1.20 1.09 0.032 46. BD ( 1) C 6- C 7 92. RY ( 1) C 2 2.08 1.84 0.055 46. BD ( 1) C 6- C 7 122. RY ( 1) C 5 1.02 1.89 0.039 46. BD ( 1) C 6- C 7 123. RY ( 2) C 5 0.83 1.35 0.030 47. BD ( 2) C 6- C 7 57. LV ( 1) C 5 73.50 0.15 0.093 47. BD ( 2) C 6- C 7 59. BD*( 2) C 1- C 2 14.86 0.26 0.055 47. BD ( 2) C 6- C 7 72. BD*( 2) C 6- C 7 0.67 0.29 0.013 47. BD ( 2) C 6- C 7 95. RY ( 4) C 2 0.58 1.05 0.022 47. BD ( 2) C 6- C 7 124. RY ( 3) C 5 0.57 2.18 0.032 47. BD ( 2) C 6- C 7 125. RY ( 4) C 5 1.24 1.02 0.032 48. BD ( 1) C 6- H 9 63. BD*( 1) C 2- C 7 3.61 0.99 0.053 48. BD ( 1) C 6- H 9 67. BD*( 1) C 4- C 5 3.04 1.04 0.050 48. BD ( 1) C 6- H 9 71. BD*( 1) C 6- C 7 0.63 1.08 0.023 48. BD ( 1) C 6- H 9 122. RY ( 1) C 5 0.91 1.76 0.036 48. BD ( 1) C 6- H 9 142. RY ( 1) C 7 0.86 1.74 0.034 49. BD ( 1) C 7- H 8 62. BD*( 1) C 2- C 3 3.54 1.01 0.053 49. BD ( 1) C 7- H 8 69. BD*( 1) C 5- C 6 3.29 1.05 0.052 49. BD ( 1) C 7- H 8 71. BD*( 1) C 6- C 7 0.61 1.10 0.023 49. BD ( 1) C 7- H 8 92. RY ( 1) C 2 0.58 1.73 0.028 49. BD ( 1) C 7- H 8 93. RY ( 2) C 2 0.52 1.77 0.027 49. BD ( 1) C 7- H 8 132. RY ( 1) C 6 1.12 1.76 0.040 50. BD ( 1) C 13- C 14 58. BD*( 1) C 1- C 2 2.21 1.15 0.045 50. BD ( 1) C 13- C 14 59. BD*( 2) C 1- C 2 1.07 0.59 0.022 50. BD ( 1) C 13- C 14 77. BD*( 1) C 13- H 19 0.50 1.06 0.021 50. BD ( 1) C 13- C 14 81. BD*( 1) O 16- H 17 2.75 1.03 0.047 50. BD ( 1) C 13- C 14 82. RY ( 1) C 1 1.11 1.71 0.039 50. BD ( 1) C 13- C 14 83. RY ( 2) C 1 0.51 1.35 0.024 50. BD ( 1) C 13- C 14 177. RY ( 1) O 15 1.08 1.84 0.040 50. BD ( 1) C 13- C 14 187. RY ( 1) O 16 0.64 2.05 0.032 51. BD ( 1) C 13-Br 18 58. BD*( 1) C 1- C 2 0.60 1.04 0.022 51. BD ( 1) C 13-Br 18 59. BD*( 2) C 1- C 2 12.92 0.49 0.071 51. BD ( 1) C 13-Br 18 79. BD*( 2) C 14- O 15 6.73 0.52 0.053 51. BD ( 1) C 13-Br 18 83. RY ( 2) C 1 0.55 1.25 0.023 51. BD ( 1) C 13-Br 18 84. RY ( 3) C 1 0.57 1.26 0.024 51. BD ( 1) C 13-Br 18 171. RY ( 5) C 14 0.99 1.33 0.032 52. BD ( 1) C 13- H 19 61. BD*( 1) C 1- H 20 2.26 0.99 0.042 52. BD ( 1) C 13- H 19 78. BD*( 1) C 14- O 15 2.40 1.15 0.047 52. BD ( 1) C 13- H 19 79. BD*( 2) C 14- O 15 1.30 0.55 0.024 53. BD ( 1) C 14- O 15 75. BD*( 1) C 13- C 14 0.63 1.25 0.025 54. BD ( 2) C 14- O 15 76. BD*( 1) C 13-Br 18 3.36 0.40 0.033 54. BD ( 2) C 14- O 15 77. BD*( 1) C 13- H 19 0.57 0.84 0.019 54. BD ( 2) C 14- O 15 79. BD*( 2) C 14- O 15 0.92 0.40 0.017 54. BD ( 2) C 14- O 15 188. RY ( 2) O 16 0.64 1.37 0.027 55. BD ( 1) C 14- O 16 60. BD*( 1) C 1- C 13 1.07 1.24 0.032 56. BD ( 1) O 16- H 17 75. BD*( 1) C 13- C 14 5.40 1.02 0.066 56. BD ( 1) O 16- H 17 78. BD*( 1) C 14- O 15 1.15 1.30 0.035 56. BD ( 1) O 16- H 17 167. RY ( 1) C 14 0.61 1.46 0.027 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C9H8O2Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.44597 2. CR ( 1) C 2 2.00000 -10.40124 3. CR ( 1) C 3 2.00000 -10.39391 4. CR ( 1) C 4 2.00000 -10.37228 5. CR ( 1) C 5 2.00000 -10.39434 6. CR ( 1) C 6 2.00000 -10.37431 7. CR ( 1) C 7 2.00000 -10.39345 8. CR ( 1) C 13 1.99999 -10.43646 9. CR ( 1) C 14 2.00000 -10.48551 10. CR ( 1) O 15 2.00000 -19.29716 11. CR ( 1) O 16 2.00000 -19.34894 12. CR ( 1)Br 18 2.00000 -475.31329 13. CR ( 2)Br 18 2.00000 -50.56411 14. CR ( 3)Br 18 1.99990 -27.96545 15. CR ( 4)Br 18 2.00000 -22.89429 16. CR ( 5)Br 18 1.99999 -40.36539 17. CR ( 6)Br 18 2.00000 -22.90297 18. CR ( 7)Br 18 1.99997 -40.36911 19. CR ( 8)Br 18 2.00000 -22.89433 20. CR ( 9)Br 18 2.00000 -40.36542 21. CR (10)Br 18 1.99999 -2.82072 22. CR (11)Br 18 2.00000 -2.81294 23. CR (12)Br 18 1.99999 -2.82076 24. CR (13)Br 18 1.99999 -2.82073 25. CR (14)Br 18 2.00000 -2.81556 26. LP ( 1) O 15 1.97505 -0.70071 167(v),75(v),80(v),174(v) 170(v) 27. LP ( 2) O 15 1.83312 -0.41256 80(v),75(v),168(v),170(v) 182(g),171(v),61(r) 28. LP ( 1) O 16 1.97171 -0.67630 78(v),167(v),170(v),75(v) 29. LP ( 2) O 16 1.79172 -0.47800 79(v),169(v) 30. LP ( 1)Br 18 1.99697 -0.86465 31. LP ( 2)Br 18 1.97667 -0.45550 75(v),77(v),79(r),158(v) 32. LP ( 3)Br 18 1.87826 -0.44884 59(r),76(g),60(v),157(v) 33. BD ( 1) C 1- C 2 1.98232 -0.81327 63(g),62(g),102(v),158(v) 64(v),60(g),71(v),142(v) 61(g),75(v) 34. BD ( 2) C 1- C 2 1.53723 -0.44545 65(v),72(v),59(g),76(v) 144(v),104(v),75(v),95(g) 35. BD ( 1) C 1- C 13 1.98202 -0.79105 62(v),92(v),167(v),80(v) 58(g),93(v),77(g),75(g) 36. BD ( 1) C 1- H 20 1.97961 -0.68955 63(v),77(v),92(v),158(v) 62(v),58(g) 37. BD ( 1) C 2- C 3 1.97522 -0.76364 60(v),58(g),68(v),63(g) 82(v),74(v),112(v),64(g) 113(v),66(g),142(v) 38. BD ( 1) C 2- C 7 1.97670 -0.76724 58(g),73(v),62(g),61(v) 66(v),71(g),132(v),133(v) 82(v),74(g),102(v) 39. BD ( 1) C 3- C 4 1.98328 -0.77828 93(v),58(v),70(v),67(g) 62(g),68(g),66(g),122(v) 123(v) 40. BD ( 2) C 3- C 4 1.63108 -0.42731 57(v),59(v),125(v),65(g) 124(v) 41. BD ( 1) C 3- H 12 1.98250 -0.66783 63(v),67(v),112(v),93(v) 64(g) 42. BD ( 1) C 4- C 5 1.98356 -0.76839 66(v),73(v),64(g),103(v) 133(v),68(g),132(v),69(g) 70(g),102(v) 43. BD ( 1) C 4- H 11 1.98155 -0.65203 62(v),69(v),122(v),102(v) 64(g) 44. BD ( 1) C 5- C 6 1.98348 -0.76691 74(v),68(v),71(g),143(v) 113(v),112(v),67(g),73(g) 142(v),70(g) 45. BD ( 1) C 5- H 10 1.98335 -0.66049 64(v),71(v),112(v),132(v) 46. BD ( 1) C 6- C 7 1.98308 -0.77979 58(v),92(v),70(v),63(g) 69(g),74(g),73(g),122(v) 123(v) 47. BD ( 2) C 6- C 7 1.65954 -0.43023 57(v),59(v),125(v),72(g) 95(v),124(v) 48. BD ( 1) C 6- H 9 1.98183 -0.65344 63(v),67(v),122(v),142(v) 71(g) 49. BD ( 1) C 7- H 8 1.98204 -0.67226 62(v),69(v),132(v),71(g) 92(v),93(v) 50. BD ( 1) C 13- C 14 1.97599 -0.76347 81(v),58(v),82(v),177(v) 59(v),187(v),83(v),77(g) 51. BD ( 1) C 13-Br 18 1.89720 -0.65977 59(v),79(v),171(v),58(v) 84(v),83(v) 52. BD ( 1) C 13- H 19 1.98024 -0.69663 78(v),61(v),79(v) 53. BD ( 1) C 14- O 15 1.99735 -1.07763 75(g) 54. BD ( 2) C 14- O 15 1.98312 -0.54088 76(v),79(g),188(v),77(v) 55. BD ( 1) C 14- O 16 1.99610 -1.00187 60(v) 56. BD ( 1) O 16- H 17 1.98383 -0.84524 75(v),78(v),167(v) ------ non-Lewis ---------------------------------- 57. LV ( 1) C 5 0.80495 -0.28138 58. BD*( 1) C 1- C 2 0.01906 0.38163 59. BD*( 2) C 1- C 2 0.16696 -0.17243 60. BD*( 1) C 1- C 13 0.01512 0.23745 61. BD*( 1) C 1- H 20 0.01532 0.29307 62. BD*( 1) C 2- C 3 0.02191 0.33575 63. BD*( 1) C 2- C 7 0.02575 0.33890 64. BD*( 1) C 3- C 4 0.01150 0.42115 65. BD*( 2) C 3- C 4 0.19129 -0.13749 66. BD*( 1) C 3- H 12 0.01065 0.31155 67. BD*( 1) C 4- C 5 0.01364 0.38698 68. BD*( 1) C 4- H 11 0.01148 0.33140 69. BD*( 1) C 5- C 6 0.01384 0.37888 70. BD*( 1) C 5- H 10 0.00992 0.32583 71. BD*( 1) C 6- C 7 0.01157 0.42445 72. BD*( 2) C 6- C 7 0.18288 -0.13756 73. BD*( 1) C 6- H 9 0.01130 0.32957 74. BD*( 1) C 7- H 8 0.01139 0.30823 75. BD*( 1) C 13- C 14 0.09010 0.17624 76. BD*( 1) C 13-Br 18 0.03419 -0.13908 77. BD*( 1) C 13- H 19 0.01835 0.30078 78. BD*( 1) C 14- O 15 0.02383 0.45466 79. BD*( 2) C 14- O 15 0.23263 -0.14169 80. BD*( 1) C 14- O 16 0.09089 0.22602 81. BD*( 1) O 16- H 17 0.01118 0.26225 82. RY ( 1) C 1 0.00585 0.94425 83. RY ( 2) C 1 0.00366 0.58716 84. RY ( 3) C 1 0.00348 0.60036 85. RY ( 4) C 1 0.00092 1.62160 86. RY ( 5) C 1 0.00066 1.11681 87. RY ( 6) C 1 0.00018 1.92363 88. RY ( 7) C 1 0.00006 2.43098 89. RY ( 8) C 1 0.00004 2.04294 90. RY ( 9) C 1 0.00002 3.21317 91. RY (10) C 1 0.00001 1.92676 92. RY ( 1) C 2 0.00582 1.05570 93. RY ( 2) C 2 0.00463 1.09865 94. RY ( 3) C 2 0.00064 1.70918 95. RY ( 4) C 2 0.00046 0.62100 96. RY ( 5) C 2 0.00031 1.23409 97. RY ( 6) C 2 0.00025 1.52471 98. RY ( 7) C 2 0.00016 2.53057 99. RY ( 8) C 2 0.00008 2.74917 100. RY ( 9) C 2 0.00002 2.80390 101. RY (10) C 2 0.00000 2.13417 102. RY ( 1) C 3 0.00480 1.08275 103. RY ( 2) C 3 0.00226 0.65889 104. RY ( 3) C 3 0.00077 1.33361 105. RY ( 4) C 3 0.00027 0.94823 106. RY ( 5) C 3 0.00018 0.99808 107. RY ( 6) C 3 0.00008 2.20663 108. RY ( 7) C 3 0.00003 3.40661 109. RY ( 8) C 3 0.00001 2.41244 110. RY ( 9) C 3 0.00000 1.71233 111. RY (10) C 3 0.00000 1.96924 112. RY ( 1) C 4 0.00488 1.09093 113. RY ( 2) C 4 0.00253 0.54938 114. RY ( 3) C 4 0.00033 1.75870 115. RY ( 4) C 4 0.00029 0.54092 116. RY ( 5) C 4 0.00016 1.44755 117. RY ( 6) C 4 0.00009 1.64877 118. RY ( 7) C 4 0.00004 3.95574 119. RY ( 8) C 4 0.00000 1.98462 120. RY ( 9) C 4 0.00000 1.53751 121. RY (10) C 4 0.00000 2.16090 122. RY ( 1) C 5 0.00477 1.10616 123. RY ( 2) C 5 0.00205 0.56553 124. RY ( 3) C 5 0.00056 1.74873 125. RY ( 4) C 5 0.00018 0.58614 126. RY ( 5) C 5 0.00014 2.14040 127. RY ( 6) C 5 0.00010 1.05227 128. RY ( 7) C 5 0.00003 3.74273 129. RY ( 8) C 5 0.00000 1.97134 130. RY ( 9) C 5 0.00000 1.79060 131. RY (10) C 5 0.00000 1.86619 132. RY ( 1) C 6 0.00498 1.08625 133. RY ( 2) C 6 0.00256 0.55371 134. RY ( 3) C 6 0.00035 1.75206 135. RY ( 4) C 6 0.00030 0.54278 136. RY ( 5) C 6 0.00019 1.22537 137. RY ( 6) C 6 0.00010 1.82511 138. RY ( 7) C 6 0.00004 3.98041 139. RY ( 8) C 6 0.00000 2.00026 140. RY ( 9) C 6 0.00000 1.64414 141. RY (10) C 6 0.00000 2.04900 142. RY ( 1) C 7 0.00428 1.09096 143. RY ( 2) C 7 0.00228 0.65733 144. RY ( 3) C 7 0.00075 1.16903 145. RY ( 4) C 7 0.00031 1.09092 146. RY ( 5) C 7 0.00017 0.91954 147. RY ( 6) C 7 0.00008 2.27859 148. RY ( 7) C 7 0.00003 3.26085 149. RY ( 8) C 7 0.00001 2.56257 150. RY ( 9) C 7 0.00001 1.59347 151. RY (10) C 7 0.00000 2.14314 152. RY ( 1) H 8 0.00088 0.46626 153. RY ( 1) H 9 0.00061 0.42226 154. RY ( 1) H 10 0.00061 0.42050 155. RY ( 1) H 11 0.00060 0.42402 156. RY ( 1) H 12 0.00082 0.42801 157. RY ( 1) C 13 0.00585 0.58578 158. RY ( 2) C 13 0.00534 0.69752 159. RY ( 3) C 13 0.00162 0.90720 160. RY ( 4) C 13 0.00072 1.67018 161. RY ( 5) C 13 0.00060 1.45309 162. RY ( 6) C 13 0.00028 1.46357 163. RY ( 7) C 13 0.00021 1.94301 164. RY ( 8) C 13 0.00020 1.87067 165. RY ( 9) C 13 0.00005 2.30734 166. RY (10) C 13 0.00001 3.63074 167. RY ( 1) C 14 0.02279 0.61845 168. RY ( 2) C 14 0.00876 1.42615 169. RY ( 3) C 14 0.00395 1.97650 170. RY ( 4) C 14 0.00268 1.66422 171. RY ( 5) C 14 0.00254 0.66831 172. RY ( 6) C 14 0.00125 2.06757 173. RY ( 7) C 14 0.00062 1.14995 174. RY ( 8) C 14 0.00027 3.22705 175. RY ( 9) C 14 0.00018 1.76546 176. RY (10) C 14 0.00000 2.05715 177. RY ( 1) O 15 0.00186 1.07240 178. RY ( 2) O 15 0.00057 0.92772 179. RY ( 3) O 15 0.00018 1.91898 180. RY ( 4) O 15 0.00012 1.68422 181. RY ( 5) O 15 0.00006 2.30654 182. RY ( 6) O 15 0.00002 1.98554 183. RY ( 7) O 15 0.00001 1.84480 184. RY ( 8) O 15 0.00001 1.89723 185. RY ( 9) O 15 0.00000 2.66911 186. RY (10) O 15 0.00000 1.75643 187. RY ( 1) O 16 0.00136 1.28461 188. RY ( 2) O 16 0.00081 0.82807 189. RY ( 3) O 16 0.00060 1.65247 190. RY ( 4) O 16 0.00006 1.19049 191. RY ( 5) O 16 0.00004 2.12454 192. RY ( 6) O 16 0.00002 1.77103 193. RY ( 7) O 16 0.00001 2.96932 194. RY ( 8) O 16 0.00001 1.82584 195. RY ( 9) O 16 0.00000 1.82416 196. RY (10) O 16 0.00000 2.38371 197. RY ( 1) H 17 0.00206 0.51216 198. RY ( 1)Br 18 0.00154 0.42064 199. RY ( 2)Br 18 0.00107 0.43266 200. RY ( 3)Br 18 0.00050 0.41642 201. RY ( 4)Br 18 0.00018 0.54129 202. RY ( 5)Br 18 0.00009 0.64575 203. RY ( 6)Br 18 0.00007 0.52343 204. RY ( 7)Br 18 0.00005 0.82015 205. RY ( 8)Br 18 0.00004 1.44277 206. RY ( 9)Br 18 0.00002 3.82300 207. RY (10)Br 18 0.00001 0.60826 208. RY (11)Br 18 0.00000 44.36627 209. RY (12)Br 18 0.00000 33.16532 210. RY ( 1) H 19 0.00144 0.47238 211. RY ( 1) H 20 0.00228 0.46812 ------------------------------- Total Lewis 109.80550 ( 98.0406%) Valence non-Lewis 2.04970 ( 1.8301%) Rydberg non-Lewis 0.14480 ( 0.1293%) ------------------------------- Total unit 1 112.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 15 2 16 2 18 3 END BOND D 1 2 S 1 13 S 1 20 S 2 3 S 2 7 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 D 14 15 S 14 16 S 16 17 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) 13 initial TOPO matrices: NLS = 1; NBI = 12; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 9/11 0.08200464 9 19 0 496 0 2.182 1.249 2 53/543 0.07561078 75 1063 -39 141 0 0.322 0.095 3 80/799 0.07532802 86 1246 -141 483 0 0.050 0.020 QPNRT(80/799): D(0)=0.10200603; D(w)=0.07532802; dbmax=0.050; dbrms=0.020 Timing(sec): search=57.92; Gram matrix=26.23; minimize=0.90; other=1.05 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 1 0 0 0 0 2. C 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 0 0 0 0 1 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 1 0 0 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 0 7. C 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. C 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 14. C 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 2 0 15. O 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 0 0 16. O 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 1 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 18. Br 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 19. H 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0 1 2. C 0 0 0 3. C 0 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. C 0 0 0 8. H 0 0 0 9. H 0 0 0 10. H 0 0 0 11. H 0 0 0 12. H 0 0 0 13. C 1 1 0 14. C 0 0 0 15. O 0 0 0 16. O 0 0 0 17. H 0 0 0 18. Br 2 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 6.67 2 6.49 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7 3 5.89 C 1- C 13, ( C 1-Br 18), ( C 13-Br 18), C 14- O 15, ( C 14- O 16), ( O 15), O 16, Br 18 4 5.71 C 1- C 13, ( C 1-Br 18), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13-Br 18), C 14- O 15, ( C 14- O 16), ( O 15), O 16, Br 18 5 4.42 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 5- C 6), C 6- C 7, Br 18 6 4.04 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, Br 18 7 3.75 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), Br 18 8 3.14 C 14- O 15, C 14- O 15, ( C 14- O 16), ( C 14- O 16), ( O 15), ( O 15), O 16, O 16 9 2.96 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, C 14- O 15, ( C 14- O 16), ( C 14- O 16), ( O 15), ( O 15), O 16, O 16 10 2.85 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- C 14), C 14- O 15, C 14- O 15, ( C 14- O 16), C 3, ( O 15), ( O 15), O 16, Br 18 11 2.71 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 5- C 6), C 6- C 7, ( C 14- O 16), O 15-Br 18, C 14, ( O 15), O 16 12 2.42 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 13- C 14), C 14- O 15, C 14- O 15, ( C 14- O 16), C 7, ( O 15), ( O 15), O 16, Br 18 13 2.40 ( C 1-Br 18), C 14- O 15, C 14- O 15, ( C 14- O 16), ( C 14- O 16), C 1, ( O 15), ( O 15), O 16, Br 18 14 2.33 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 14- O 16), O 15-Br 18, C 14, ( O 15), O 16 15 2.22 ( C 1-Br 18), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, C 14- O 15, ( C 14- O 16), ( C 14- O 16), C 1, ( O 15), ( O 15), O 16, Br 18 16 2.04 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 14- O 16), O 15-Br 18, C 14, ( O 15), O 16 17 1.96 C 1- C 2, C 1- C 2, ( C 1- C 13), ( C 1-Br 18), ( C 2- C 3), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), C 3, ( O 15), O 16, Br 18 18 1.87 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 5- C 6), C 6- C 7, ( C 13- C 14), C 14- O 15, C 14- O 15, ( C 14- O 16), C 13, ( O 15), ( O 15), O 16, Br 18 19 1.49 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- C 14), C 14- O 15, C 14- O 15, ( C 14- O 16), C 13, ( O 15), ( O 15), O 16, Br 18 20 1.29 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 11), ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), C 6, ( O 15), O 16 21 1.27 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), C 14- O 15, ( C 14- O 16), C 5, ( O 15), O 16 22 1.21 C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 14- O 15, ( C 14- O 16), C 5, ( O 15), O 16 23 1.20 ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 14- O 15, ( C 14- O 16), C 4, ( O 15), O 16 24 1.20 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 13- C 14), C 14- O 15, C 14- O 15, ( C 14- O 16), C 13, ( O 15), ( O 15), O 16, Br 18 25 1.14 C 1- C 13, ( C 1- H 20), ( C 13- H 19), C 14- O 15, ( C 14- O 16), ( O 15), O 16, H 20 26 1.11 ( C 1- C 2), C 1- C 13, ( C 1-Br 18), C 2- C 7, ( C 6- C 7), ( C 13- C 14), C 14- O 15, C 14- O 15, ( C 14- O 16), C 1, ( O 15), ( O 15), O 16, Br 18 27 1.10 ( C 1- C 2), C 1- C 13, ( C 1-Br 18), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- C 14), C 14- O 15, C 14- O 15, ( C 14- O 16), C 1, C 2, ( O 15), ( O 15), O 16, Br 18 28 1.07 C 1- C 13, ( C 1- H 20), ( C 13- H 19), C 14- O 15, ( C 14- O 16), ( O 15), O 16, H 19 29 1.06 C 1- C 2, ( C 1-Br 18), ( C 2- C 3), ( C 2- C 7), ( C 2- C 7), C 14- O 15, ( C 14- O 16), C 2, C 7, ( O 15), O 16, Br 18 30 1.04 ( C 1- C 2), C 1- C 13, ( C 1-Br 18), C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- C 14), C 14- O 15, C 14- O 15, ( C 14- O 16), C 1, ( O 15), ( O 15), O 16, Br 18 31 0.97 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 2- C 7), ( C 6- C 7), C 14- O 15, ( C 14- O 16), C 6, C 7, ( O 15), O 16, Br 18 32 0.96 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- H 10), C 6- C 7, C 14- O 15, ( C 14- O 16), C 3, ( O 15), O 16, Br 18 33 0.96 C 1- C 13, ( C 1- H 20), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- H 19), C 14- O 15, ( C 14- O 16), ( O 15), O 16, H 20 34 0.90 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), C 14- O 15, ( C 14- O 16), H 8, ( O 15), O 16 35 0.89 C 1- C 13, ( C 1- H 20), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- H 19), C 14- O 15, ( C 14- O 16), ( O 15), O 16, H 19 36 0.87 C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 14- O 15, ( C 14- O 16), H 12, ( O 15), O 16 37 0.85 C 1- C 2, C 1- C 2, ( C 1- C 13), ( C 1-Br 18), ( C 2- C 3), ( C 2- C 7), ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), C 13, ( O 15), O 16, Br 18 38 0.85 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 10), C 6- C 7, C 14- O 15, ( C 14- O 16), H 10, ( O 15), O 16 39 0.83 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 14- O 15, ( C 14- O 16), C 5, ( O 15), O 16, Br 18 40 0.83 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 3- H 12), ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), C 5, ( O 15), O 16, Br 18 41 0.77 C 5- C 6, ( C 5- H 10), ( C 6- C 7), C 14- O 15, ( C 14- O 16), H 10, ( O 15), O 16 42 0.75 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 5- C 6), C 6- C 7, C 14- O 15, C 14- O 15, ( C 14- O 16), ( C 14- O 16), ( O 15), ( O 15), O 16, O 16, Br 18 43 0.67 ( C 1-Br 18), C 14- O 15, ( C 14- O 16), C 1, ( O 15), ( O 15), O 16, Br 18 44 0.65 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), C 3, ( O 15), O 16 45 0.59 C 1- C 2, C 1- C 13, ( C 1-Br 18), ( C 1- H 20), ( C 2- C 7), ( C 13- C 14), C 14- O 15, C 14- O 15, ( C 14- O 16), C 7, ( O 15), ( O 15), O 16, Br 18 46 0.59 C 1- C 2, ( C 1-Br 18), ( C 2- C 3), ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), C 3, C 4, ( O 15), O 16, Br 18 47 0.54 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 5- H 10), C 14- O 15, ( C 14- O 16), C 7, ( O 15), O 16, Br 18 48 0.54 C 14- O 15, ( C 14- O 16), ( O 15), O 16 49 0.51 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 9), C 14- O 15, ( C 14- O 16), H 9, ( O 15), O 16 50 0.49 ( C 1-Br 18), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), C 1, ( O 15), ( O 15), O 16, Br 18 51 0.47 ( C 1- C 2), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), C 2, C 7, ( O 15), O 16 52 0.46 ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 14- O 15, ( C 14- O 16), H 11, ( O 15), O 16 53 0.40 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 11), ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), H 11, ( O 15), O 16 54 0.39 ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 14- O 15, ( C 14- O 16), H 9, ( O 15), O 16 55 0.36 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, C 14- O 15, ( C 14- O 16), ( C 14- O 16), ( O 15), ( O 15), O 16, O 16, Br 18 56 0.36 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), ( O 15), O 16 57 0.33 ( C 1-Br 18), C 14- O 15, ( C 14- O 16), C 1, ( O 15), ( O 15), O 16, Br 18 58 0.33 C 1- C 13, ( C 1-Br 18), ( C 13- C 14), C 14- O 15, ( C 14- O 16), O 15-Br 18, C 14, ( O 15), ( O 15), O 16 59 0.32 ( C 1- C 2), C 1- C 13, ( C 1-Br 18), ( C 2- C 3), ( C 13- C 14), C 14- O 15, C 14- O 15, ( C 14- O 16), C 1, C 2, ( O 15), ( O 15), O 16, Br 18 60 0.31 ( C 1-Br 18), C 14- O 15, ( C 14- O 16), C 1, ( O 15), ( O 15), O 16, Br 18 61 0.28 C 1- C 13, ( C 1-Br 18), ( C 13-Br 18), C 14- O 15, ( C 14- O 16), ( O 15), ( O 15), O 16, Br 18, Br 18 62 0.28 ( C 1- C 2), C 2- C 7, ( C 6- C 7), C 14- O 15, ( C 14- O 16), C 1, ( O 15), O 16 63 0.27 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 10), C 6- C 7, C 14- O 15, ( C 14- O 16), C 3, ( O 15), O 16 64 0.26 ( C 1- C 2), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), C 1, C 2, ( O 15), O 16 65 0.21 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), C 14- O 15, ( C 14- O 16), C 7, ( O 15), O 16 66 0.21 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), C 1, ( O 15), O 16 67 0.20 C 1- C 2, C 1- C 2, ( C 1- C 13), ( C 1-Br 18), ( C 2- C 3), ( C 2- C 7), C 14- O 15, ( C 14- O 16), C 13, ( O 15), O 16, Br 18 68 0.17 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 9), C 14- O 15, ( C 14- O 16), C 2, ( O 15), O 16 69 0.15 ( C 1-Br 18), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), C 1, ( O 15), ( O 15), O 16, Br 18 70 0.15 C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), ( C 3- H 12), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), H 12, ( O 15), O 16 71 0.15 C 1- C 13, ( C 1-Br 18), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- C 14), C 14- O 15, ( C 14- O 16), O 15-Br 18, C 14, ( O 15), ( O 15), O 16 72 0.13 ( C 2- C 3), C 2- C 7, ( C 7- H 8), C 14- O 15, ( C 14- O 16), H 8, ( O 15), O 16 73 0.13 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), C 4, ( O 15), O 16 74 0.12 ( C 1-Br 18), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), C 1, ( O 15), ( O 15), O 16, Br 18 75 0.11 C 1- C 2, ( C 1-Br 18), ( C 2- C 7), ( C 2- C 7), ( C 6- C 7), C 14- O 15, ( C 14- O 16), C 2, C 7, ( O 15), O 16, Br 18 76 0.10 C 1- C 2, ( C 1-Br 18), ( C 2- C 3), ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 14- O 15, ( C 14- O 16), C 2, C 3, ( O 15), O 16, Br 18 others 0.30 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.1100 1.3907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.2597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.1311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.3907 0.0358 1.2551 0.0000 0.0000 0.0000 1.2599 0.0000 0.0000 c 1.2597 --- 1.1607 0.0000 0.0000 0.0000 1.1758 0.0000 0.0000 i 0.1311 --- 0.0944 0.0000 0.0000 0.0000 0.0840 0.0000 0.0000 3. C t 0.0000 1.2551 0.0739 1.5449 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.1607 --- 1.4725 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0944 --- 0.0724 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.5449 0.0192 1.4411 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4725 --- 1.3580 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0724 --- 0.0831 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4411 0.0414 1.4126 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3580 --- 1.3354 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0831 --- 0.0773 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4126 0.0226 1.5685 0.0000 0.9773 c 0.0000 0.0000 0.0000 0.0000 1.3354 --- 1.5033 0.0000 0.7018 i 0.0000 0.0000 0.0000 0.0000 0.0773 --- 0.0652 0.0000 0.2755 7. C t 0.0000 1.2599 0.0000 0.0000 0.0000 1.5685 0.0650 0.9687 0.0000 c 0.0000 1.1758 0.0000 0.0000 0.0000 1.5033 --- 0.7145 0.0000 i 0.0000 0.0840 0.0000 0.0000 0.0000 0.0652 --- 0.2542 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9687 0.0103 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7145 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2542 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9773 0.0000 0.0000 0.0090 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7018 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2755 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9661 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6975 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2685 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9785 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7012 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2774 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 1.1764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. 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 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. O 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 17. 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 18. Br t 0.3643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2876 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 0.9526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2874 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 1.1764 0.0000 0.0000 0.0000 0.0000 0.3643 c 0.0000 0.0000 0.0000 1.0708 0.0000 0.0000 0.0000 0.0000 0.0767 i 0.0000 0.0000 0.0000 0.1056 0.0000 0.0000 0.0000 0.0000 0.2876 2. 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 3. C t 0.0000 0.0000 0.9691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. 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 7. 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 8. 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 9. 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 10. H t 0.0161 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 0.0086 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. H t 0.0000 0.0000 0.0102 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. C t 0.0000 0.0000 0.0000 0.0561 0.8553 0.0000 0.0000 0.0000 0.8803 c 0.0000 0.0000 0.0000 --- 0.7724 0.0000 0.0000 0.0000 0.8320 i 0.0000 0.0000 0.0000 --- 0.0830 0.0000 0.0000 0.0000 0.0483 14. C t 0.0000 0.0000 0.0000 0.8553 0.0756 1.9343 1.1348 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7724 --- 1.1695 0.6369 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0830 --- 0.7648 0.4979 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 1.9343 1.9656 0.0000 0.0000 0.0756 c 0.0000 0.0000 0.0000 0.0000 1.1695 --- 0.0000 0.0000 0.0154 i 0.0000 0.0000 0.0000 0.0000 0.7648 --- 0.0000 0.0000 0.0602 16. O t 0.0000 0.0000 0.0000 0.0000 1.1348 0.0000 1.8190 1.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6369 0.0000 --- 0.4292 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.4979 0.0000 --- 0.5708 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4292 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5708 --- 0.0000 18. Br t 0.0000 0.0000 0.0000 0.8803 0.0000 0.0756 0.0000 0.0000 2.5553 c 0.0000 0.0000 0.0000 0.8320 0.0000 0.0154 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0483 0.0000 0.0602 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.9595 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6579 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.3016 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 0.0000 0.9526 c 0.0000 0.6652 i 0.0000 0.2874 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. 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. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H 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. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. C t 0.9595 0.0000 c 0.6579 0.0000 i 0.3016 0.0000 14. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. Br t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0195 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0210 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8840 3.0724 0.8116 7.9881 2. C 3.9058 3.5962 0.3095 7.8831 3. C 3.7691 3.3388 0.4303 7.6860 4. C 3.9645 3.5316 0.4328 7.9673 5. C 3.8198 3.3909 0.4289 7.7224 6. C 3.9585 3.5405 0.4180 7.9622 7. C 3.7971 3.3937 0.4035 7.7243 8. H 0.9687 0.7145 0.2542 1.9579 9. H 0.9773 0.7018 0.2755 1.9726 10. H 0.9661 0.6975 0.2685 1.9644 11. H 0.9785 0.7012 0.2774 1.9742 12. H 0.9691 0.7056 0.2635 1.9587 13. C 3.8715 3.3331 0.5385 7.8553 14. C 3.9244 2.5788 1.3456 8.0000 15. O 2.0099 1.1849 0.8250 7.9511 16. O 2.1348 1.0661 1.0686 7.9076 17. H 1.0000 0.4292 0.5708 2.0000 18. Br 1.3202 0.9242 0.3960 7.7509 19. H 0.9595 0.6579 0.3016 1.9581 20. H 0.9526 0.6652 0.2874 1.9471 $NRTSTR STR ! Wgt=6.67%; rhoNL=2.81324; D(0)=0.11549 LONE 15 3 16 1 18 2 END BOND S 1 2 S 1 13 S 1 18 S 1 20 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 S 14 15 D 14 16 S 16 17 END END STR ! Wgt=6.49%; rhoNL=2.76570; D(0)=0.11451 LONE 15 3 16 1 18 2 END BOND S 1 2 S 1 13 S 1 18 S 1 20 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 S 14 15 D 14 16 S 16 17 END END STR ! Wgt=5.89%; rhoNL=3.21169; D(0)=0.12339 LONE 15 2 16 2 18 3 END BOND S 1 2 D 1 13 S 1 20 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 19 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=5.71%; rhoNL=3.16415; D(0)=0.12248 LONE 15 2 16 2 18 3 END BOND S 1 2 D 1 13 S 1 20 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 19 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=4.42%; rhoNL=2.55593; D(0)=0.11008 LONE 15 3 16 1 18 3 END BOND D 1 2 S 1 13 S 1 20 S 2 3 S 2 7 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 S 14 15 D 14 16 S 16 17 END END STR ! Wgt=4.04%; rhoNL=2.67272; D(0)=0.11257 LONE 15 3 16 1 18 3 END BOND D 1 2 S 1 13 S 1 20 S 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 S 14 15 D 14 16 S 16 17 END END STR ! Wgt=3.75%; rhoNL=2.72768; D(0)=0.11372 LONE 15 3 16 1 18 3 END BOND D 1 2 S 1 13 S 1 20 S 2 3 S 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 S 14 15 D 14 16 S 16 17 END END STR ! Wgt=3.14%; rhoNL=3.47016; D(0)=0.12826 LONE 15 1 16 3 18 2 END BOND S 1 2 S 1 13 S 1 18 S 1 20 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 T 14 15 S 16 17 END END STR ! Wgt=2.96%; rhoNL=3.42262; D(0)=0.12738 LONE 15 1 16 3 18 2 END BOND S 1 2 S 1 13 S 1 18 S 1 20 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 T 14 15 S 16 17 END END STR ! Wgt=2.85%; rhoNL=3.37738; D(0)=0.12654 LONE 3 1 15 1 16 2 18 3 END BOND D 1 2 S 1 13 S 1 20 S 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 18 S 13 19 T 14 15 S 14 16 S 16 17 END END STR ! Wgt=2.71%; rhoNL=3.57558; D(0)=0.13019 LONE 14 1 15 2 16 2 18 2 END BOND D 1 2 S 1 13 S 1 20 S 2 3 S 2 7 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 S 14 15 S 14 16 S 15 18 S 16 17 END END STR ! Wgt=2.42%; rhoNL=3.40693; D(0)=0.12709 LONE 7 1 15 1 16 2 18 3 END BOND D 1 2 S 1 13 S 1 20 S 2 3 S 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 18 S 13 19 T 14 15 S 14 16 S 16 17 END END STR ! Wgt=2.40%; rhoNL=3.73907; D(0)=0.13314 LONE 1 1 15 1 16 2 18 3 END BOND S 1 2 S 1 13 S 1 20 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 T 14 15 S 16 17 END END STR ! Wgt=2.33%; rhoNL=3.69237; D(0)=0.13230 LONE 14 1 15 2 16 2 18 2 END BOND D 1 2 S 1 13 S 1 20 S 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 S 14 15 S 14 16 S 15 18 S 16 17 END END STR ! Wgt=2.22%; rhoNL=3.69153; D(0)=0.13229 LONE 1 1 15 1 16 2 18 3 END BOND S 1 2 S 1 13 S 1 20 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 T 14 15 S 16 17 END END STR ! Wgt=2.04%; rhoNL=3.74733; D(0)=0.13328 LONE 14 1 15 2 16 2 18 2 END BOND D 1 2 S 1 13 S 1 20 S 2 3 S 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 S 14 15 S 14 16 S 15 18 S 16 17 END END STR ! Wgt=1.96%; rhoNL=4.22583; D(0)=0.14154 LONE 3 1 15 2 16 2 18 3 END BOND T 1 2 S 1 20 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.87%; rhoNL=2.99863; D(0)=0.11923 LONE 13 1 15 1 16 2 18 3 END BOND D 1 2 S 1 13 S 1 20 S 2 3 S 2 7 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 18 S 13 19 T 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.49%; rhoNL=3.11541; D(0)=0.12153 LONE 13 1 15 1 16 2 18 3 END BOND D 1 2 S 1 13 S 1 20 S 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 18 S 13 19 T 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.29%; rhoNL=4.08139; D(0)=0.13910 LONE 6 1 15 2 16 2 18 2 END BOND S 1 2 S 1 13 S 1 18 S 1 20 D 2 3 S 2 7 S 3 4 S 3 12 T 4 5 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.27%; rhoNL=4.09822; D(0)=0.13938 LONE 5 1 15 2 16 2 18 2 END BOND S 1 2 S 1 13 S 1 18 S 1 20 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 10 T 6 7 S 6 9 S 13 14 S 13 18 S 13 19 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.21%; rhoNL=4.13733; D(0)=0.14005 LONE 5 1 15 2 16 2 18 2 END BOND S 1 2 S 1 13 S 1 18 S 1 20 S 2 3 D 2 7 T 3 4 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.20%; rhoNL=4.13171; D(0)=0.13995 LONE 4 1 15 2 16 2 18 2 END BOND S 1 2 S 1 13 S 1 18 S 1 20 S 2 3 D 2 7 D 3 4 S 3 12 S 4 11 T 5 6 S 5 10 S 6 7 S 7 8 S 13 14 S 13 18 S 13 19 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.20%; rhoNL=3.17038; D(0)=0.12260 LONE 13 1 15 1 16 2 18 3 END BOND D 1 2 S 1 13 S 1 20 S 2 3 S 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 18 S 13 19 T 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.14%; rhoNL=4.32597; D(0)=0.14320 LONE 15 2 16 2 18 2 20 1 END BOND S 1 2 D 1 13 S 1 18 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 18 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.11%; rhoNL=5.35841; D(0)=0.15937 LONE 1 1 15 1 16 2 18 3 END BOND D 1 13 S 1 20 S 2 3 T 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 9 S 7 8 S 13 18 S 13 19 T 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.10%; rhoNL=5.26407; D(0)=0.15796 LONE 1 1 2 1 15 1 16 2 18 3 END BOND D 1 13 S 1 20 D 2 3 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 18 S 13 19 T 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.07%; rhoNL=4.33622; D(0)=0.14337 LONE 15 2 16 2 18 2 19 1 END BOND S 1 2 D 1 13 S 1 18 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 18 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.06%; rhoNL=4.24705; D(0)=0.14189 LONE 2 1 7 1 15 2 16 2 18 3 END BOND D 1 2 S 1 13 S 1 20 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.04%; rhoNL=5.31109; D(0)=0.15867 LONE 1 1 15 1 16 2 18 3 END BOND D 1 13 S 1 20 T 2 3 S 2 7 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 18 S 13 19 T 14 15 S 14 16 S 16 17 END END $END NBO analysis completed in 87.98 CPU seconds (92 wall seconds) Maximum scratch memory used by NBO was 55629906 words (424.42 MB) Maximum scratch memory used by G16NBO was 76738 words (0.59 MB) Opening RunExU unformatted file "/scratch/webmo-13362/475497/Gau-25821.EUF" Read unf file /scratch/webmo-13362/475497/Gau-25821.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C9H8O2Br S,S bromonium of trans-cinnamic acid NAtoms= 20 NBasis= 211 NBsUse= 211 ICharg= 1 Multip= 1 NE= 112 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= -3069.65141352 dipole= -2.331178893222 0.391668285503 0.588112443363 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C9H8Br1O2(1+)\BESSELMAN\13-Apr -2020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connect ivity\\C9H8O2Br S,S bromonium of trans-cinnamic acid\\1,1\C\C,1,1.3929 62757\C,2,1.433991,1,117.5174125\C,3,1.380908775,2,120.3417222,1,-178. 0599919,0\C,4,1.404372061,3,119.2929068,2,-0.56037214,0\C,5,1.40976305 1,4,121.5728514,3,0.08328061,0\C,2,1.43318981,3,119.1230604,4,0.720323 5,0\H,7,1.084734567,2,120.2349608,3,178.9650853,0\H,6,1.084836326,7,12 0.3870443,2,179.9100659,0\H,5,1.086551555,4,119.3020922,3,-179.8085096 ,0\H,4,1.084736517,5,120.1666667,6,179.9254597,0\H,3,1.086207719,4,120 .6262039,5,179.9015682,0\C,1,1.473351074,2,128.0473587,3,179.5071822,0 \C,13,1.530646383,1,112.4438325,2,-148.5734412,0\O,14,1.206513084,13,1 22.7733982,1,-7.966129,0\O,14,1.332222874,13,110.3104808,1,171.6626322 ,0\H,16,0.978187535,14,108.6272488,13,179.0676326,0\Br,1,2.631224259,2 ,119.2361948,3,-121.7825908,0\H,13,1.087496213,1,117.3686978,2,-15.520 77162,0\H,1,1.088964271,2,118.5780671,3,0.38331604,0\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-3069.6514135\RMSD=7.413e-09\Dipole=0.1984752,-0 .7934906,2.2944837\Quadrupole=-6.7275208,-13.214828,19.9423488,1.68686 47,9.276417,-0.8049065\PG=C01 [X(C9H8Br1O2)]\\@ The archive entry for this job was punched. The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 21 minutes 13.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 13 08:38:48 2020.