Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/533921/Gau-28933.inp" -scrdir="/scratch/webmo-13362/533921/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28934. 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 15-Oct-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; ----------- C9H10Br(+1) ----------- 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 H 14 B14 13 A13 1 D12 0 H 14 B15 13 A14 1 D13 0 H 14 B16 13 A15 1 D14 0 H 13 B17 14 A16 15 D15 0 Br 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.40148 B2 1.43043 B3 1.38206 B4 1.40341 B5 1.40798 B6 1.42987 B7 1.08454 B8 1.08488 B9 1.08641 B10 1.08478 B11 1.08637 B12 1.47332 B13 1.51608 B14 1.09269 B15 1.09697 B16 1.09346 B17 1.08776 B18 2.54397 B19 1.08953 A1 117.66758 A2 120.43555 A3 119.34848 A4 121.35747 A5 119.05512 A6 120.37834 A7 120.27117 A8 119.40068 A9 120.18606 A10 120.40518 A11 128.43311 A12 117.02299 A13 110.10803 A14 109.04637 A15 111.81409 A16 113.35917 A17 120.14493 A18 117.10058 D1 177.96871 D2 0.4516 D3 -0.10439 D4 -0.5736 D5 -179.28232 D6 -179.98837 D7 179.81969 D8 -179.92407 D9 -179.76963 D10 -179.73149 D11 143.36829 D12 166.89881 D13 -74.54644 D14 45.88379 D15 -55.65029 D16 116.31265 D17 -0.81881 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 1.401483 3 6 0 1.266866 0.000000 2.065688 4 6 0 1.333956 0.042237 3.445468 5 6 0 0.145544 0.075586 4.191205 6 6 0 -1.114311 0.069097 3.562615 7 6 0 -1.195218 0.031796 2.185682 8 1 0 -2.167219 0.020719 1.704717 9 1 0 -2.017559 0.093152 4.163062 10 1 0 0.197265 0.105821 5.275960 11 1 0 2.294502 0.046673 3.949536 12 1 0 2.175958 -0.030011 1.471672 13 6 0 -1.154089 0.005409 -0.915816 14 6 0 -1.016201 0.810612 -2.192980 15 1 0 -1.821790 0.556482 -2.886108 16 1 0 -1.094788 1.878196 -1.953338 17 1 0 -0.057501 0.628800 -2.686438 18 1 0 -2.122246 0.123170 -0.434127 19 35 0 -0.975156 -1.971982 -1.277554 20 1 0 0.969811 0.013860 -0.496340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401483 0.000000 3 C 2.423225 1.430426 0.000000 4 C 3.694925 2.441126 1.382055 0.000000 5 C 4.194412 2.794538 2.404350 1.403409 0.000000 6 C 3.733455 2.432479 2.813462 2.451215 1.407978 7 C 2.491337 1.429869 2.465212 2.825578 2.412817 8 H 2.757413 2.188429 3.453067 3.910103 3.396249 9 H 4.627128 3.421336 3.898090 3.427854 2.163357 10 H 5.280707 3.880938 3.385423 2.155646 1.086408 11 H 4.567905 3.429212 2.146415 1.084783 2.162698 12 H 2.627073 2.177296 1.086372 2.147104 3.395525 13 C 1.473319 2.588788 3.840628 5.021207 5.270259 14 C 2.549297 3.822292 4.899566 6.156763 6.530523 15 H 3.458064 4.691697 5.862572 7.093097 7.361387 16 H 2.922620 3.997625 5.025695 6.198117 6.522518 17 H 2.759646 4.136399 4.973133 6.315100 6.902844 18 H 2.169692 2.808659 4.213114 5.196454 5.151585 19 Br 2.543970 3.466537 4.482482 5.629921 5.946076 20 H 1.089532 2.131305 2.579230 3.958694 4.759864 6 7 8 9 10 6 C 0.000000 7 C 1.379812 0.000000 8 H 2.136057 1.084544 0.000000 9 H 1.084883 2.142439 2.463962 0.000000 10 H 2.158039 3.390325 4.283900 2.478739 0.000000 11 H 3.430776 3.910186 4.994682 4.317595 2.482197 12 H 3.899709 3.446513 4.349721 4.984409 4.290254 13 C 4.479060 3.101883 2.809602 5.152503 6.338322 14 C 5.803993 4.450986 4.140147 6.474314 7.599624 15 H 6.505697 5.137211 4.634872 7.067093 8.420156 16 H 5.805080 4.533295 4.240483 6.438031 7.554698 17 H 6.362451 5.038687 4.909472 7.144537 7.983621 18 H 4.122232 2.780491 2.141769 4.598479 6.163240 19 Br 5.254769 4.007188 3.779658 5.911995 6.974265 20 H 4.563084 3.446870 3.832187 5.535404 5.824494 11 12 13 14 15 11 H 0.000000 12 H 2.481883 0.000000 13 C 5.963735 4.097629 0.000000 14 C 7.019605 4.932159 1.516085 0.000000 15 H 7.995611 5.942744 2.152105 1.092695 0.000000 16 H 7.048808 5.105852 2.141798 1.096968 1.773560 17 H 7.064485 4.765737 2.173988 1.093463 1.777023 18 H 6.223345 4.704263 1.087759 2.188487 2.508036 19 Br 6.487534 4.610749 2.018154 2.929593 3.114059 20 H 4.639149 2.308633 2.164944 2.730868 3.714628 16 17 18 19 20 16 H 0.000000 17 H 1.781682 0.000000 18 H 2.538462 3.097053 0.000000 19 Br 3.910865 3.096952 2.533149 0.000000 20 H 3.140248 2.496007 3.094614 2.887345 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] 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 -0.170563 0.764177 -0.444917 2 6 0 1.145694 0.365293 -0.175634 3 6 0 2.068549 0.339277 -1.268237 4 6 0 3.390793 -0.004673 -1.059801 5 6 0 3.818977 -0.338172 0.234415 6 6 0 2.929608 -0.327555 1.325888 7 6 0 1.608007 0.018496 1.132236 8 1 0 0.924089 0.019781 1.973955 9 1 0 3.286332 -0.591835 2.315775 10 1 0 4.857516 -0.611533 0.398710 11 1 0 4.092049 -0.020317 -1.887297 12 1 0 1.717759 0.596820 -2.263637 13 6 0 -1.301758 0.881457 0.491733 14 6 0 -2.267881 2.027617 0.264938 15 1 0 -3.172399 1.879810 0.859902 16 1 0 -1.795095 2.963465 0.587429 17 1 0 -2.550379 2.118718 -0.787467 18 1 0 -1.048521 0.731642 1.538942 19 35 0 -2.092445 -0.871013 -0.121950 20 1 0 -0.404342 1.043411 -1.471783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0203472 0.4516130 0.4336974 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 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 **** 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 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 715.4195630006 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= 185 RedAO= T EigKep= 4.89D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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) = -2920.41425757 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0066 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.07564 -62.03756 -56.55845 -56.55461 -56.55394 Alpha occ. eigenvalues -- -10.44351 -10.42956 -10.39412 -10.38651 -10.38579 Alpha occ. eigenvalues -- -10.38520 -10.36741 -10.36587 -10.34255 -8.74861 Alpha occ. eigenvalues -- -6.70292 -6.69046 -6.68806 -2.81845 -2.81556 Alpha occ. eigenvalues -- -2.81363 -2.80371 -2.80362 -1.05380 -1.01632 Alpha occ. eigenvalues -- -0.95034 -0.93007 -0.89344 -0.86101 -0.79777 Alpha occ. eigenvalues -- -0.77990 -0.74401 -0.70195 -0.65616 -0.64667 Alpha occ. eigenvalues -- -0.61479 -0.60237 -0.59743 -0.59345 -0.57090 Alpha occ. eigenvalues -- -0.55133 -0.53989 -0.53026 -0.51925 -0.51172 Alpha occ. eigenvalues -- -0.46891 -0.44159 -0.43296 -0.43145 Alpha virt. eigenvalues -- -0.29623 -0.18220 -0.17467 -0.13876 -0.06642 Alpha virt. eigenvalues -- -0.06169 -0.04093 -0.01517 -0.00885 0.00461 Alpha virt. eigenvalues -- 0.01286 0.02041 0.02236 0.03787 0.05415 Alpha virt. eigenvalues -- 0.07144 0.08242 0.10264 0.13398 0.13631 Alpha virt. eigenvalues -- 0.15435 0.18021 0.22495 0.25880 0.27267 Alpha virt. eigenvalues -- 0.27624 0.29226 0.30817 0.32234 0.33500 Alpha virt. eigenvalues -- 0.34026 0.34953 0.35896 0.36483 0.37651 Alpha virt. eigenvalues -- 0.38763 0.39953 0.41286 0.41970 0.42706 Alpha virt. eigenvalues -- 0.43799 0.44757 0.45063 0.46402 0.48911 Alpha virt. eigenvalues -- 0.50265 0.54016 0.56356 0.59188 0.60444 Alpha virt. eigenvalues -- 0.61594 0.64219 0.66469 0.66998 0.68210 Alpha virt. eigenvalues -- 0.68569 0.70366 0.73782 0.74751 0.75273 Alpha virt. eigenvalues -- 0.77339 0.77587 0.79623 0.79904 0.81430 Alpha virt. eigenvalues -- 0.84801 0.87660 0.89762 0.94722 0.97636 Alpha virt. eigenvalues -- 1.01355 1.02980 1.06093 1.07414 1.14529 Alpha virt. eigenvalues -- 1.18605 1.21097 1.25178 1.26425 1.27738 Alpha virt. eigenvalues -- 1.30355 1.31362 1.32111 1.33928 1.38767 Alpha virt. eigenvalues -- 1.45991 1.47800 1.57694 1.61119 1.63761 Alpha virt. eigenvalues -- 1.69178 1.71747 1.73089 1.75243 1.75546 Alpha virt. eigenvalues -- 1.77800 1.80081 1.84264 1.86639 1.89670 Alpha virt. eigenvalues -- 1.91003 1.95233 1.97750 1.98238 2.02129 Alpha virt. eigenvalues -- 2.04561 2.09228 2.10928 2.13415 2.15806 Alpha virt. eigenvalues -- 2.17768 2.29047 2.30394 2.37646 2.41862 Alpha virt. eigenvalues -- 2.44293 2.45585 2.47583 2.55964 2.56779 Alpha virt. eigenvalues -- 2.57450 2.67470 2.74798 2.96028 3.21814 Alpha virt. eigenvalues -- 3.89510 3.92413 3.94115 4.00513 4.06791 Alpha virt. eigenvalues -- 4.14273 4.21934 4.29163 4.53101 8.46531 Alpha virt. eigenvalues -- 73.05104 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.07564 -62.03756 -56.55845 -56.55461 -56.55394 1 1 C 1S 0.00001 0.00008 0.00010 0.00000 0.00004 2 2S 0.00011 0.00090 0.00103 0.00019 0.00009 3 2PX -0.00006 -0.00048 0.00028 0.00030 0.00015 4 2PY 0.00002 0.00015 0.00008 -0.00007 -0.00001 5 2PZ 0.00004 0.00034 -0.00011 -0.00019 0.00008 6 3S -0.00069 -0.00586 -0.00582 0.00277 -0.00131 7 3PX -0.00082 -0.00709 0.00849 -0.00155 -0.00268 8 3PY 0.00009 0.00070 0.00021 0.00091 0.00039 9 3PZ -0.00033 -0.00287 -0.00153 0.00293 -0.00069 10 4XX -0.00004 -0.00036 -0.00049 -0.00007 0.00009 11 4YY -0.00001 -0.00008 -0.00010 -0.00020 -0.00000 12 4ZZ 0.00002 0.00017 0.00003 0.00002 0.00013 13 4XY -0.00004 -0.00035 -0.00042 -0.00017 0.00006 14 4XZ 0.00002 0.00019 0.00012 -0.00012 0.00004 15 4YZ 0.00002 0.00014 0.00019 0.00001 0.00004 16 2 C 1S -0.00004 -0.00034 0.00008 0.00009 0.00003 17 2S -0.00012 -0.00107 0.00011 0.00018 -0.00005 18 2PX 0.00008 0.00073 -0.00032 -0.00034 -0.00018 19 2PY 0.00004 0.00032 -0.00006 -0.00016 -0.00017 20 2PZ -0.00000 -0.00003 0.00003 0.00015 0.00006 21 3S 0.00124 0.01067 -0.00309 -0.00097 0.00201 22 3PX -0.00101 -0.00876 0.00387 0.00247 -0.00068 23 3PY 0.00017 0.00144 -0.00133 0.00027 0.00106 24 3PZ -0.00007 -0.00052 0.00051 -0.00290 -0.00110 25 4XX -0.00005 -0.00041 0.00026 0.00022 0.00016 26 4YY -0.00009 -0.00075 0.00023 0.00024 0.00013 27 4ZZ -0.00009 -0.00078 0.00026 0.00024 0.00013 28 4XY -0.00002 -0.00014 0.00007 0.00007 -0.00002 29 4XZ 0.00002 0.00014 -0.00014 -0.00007 -0.00009 30 4YZ -0.00001 -0.00010 0.00004 0.00004 -0.00000 31 3 C 1S 0.00000 0.00000 0.00003 0.00002 0.00000 32 2S -0.00001 -0.00010 0.00020 0.00019 0.00005 33 2PX -0.00002 -0.00018 -0.00002 0.00021 0.00005 34 2PY -0.00000 -0.00001 0.00008 -0.00002 0.00002 35 2PZ 0.00001 0.00008 -0.00001 -0.00005 -0.00001 36 3S 0.00023 0.00211 -0.00101 -0.00393 -0.00066 37 3PX 0.00032 0.00277 0.00071 -0.00143 0.00024 38 3PY -0.00006 -0.00050 -0.00016 0.00041 -0.00027 39 3PZ 0.00018 0.00157 -0.00120 -0.00164 -0.00041 40 4XX 0.00000 0.00002 0.00002 -0.00012 -0.00004 41 4YY 0.00000 0.00001 0.00008 0.00001 0.00001 42 4ZZ 0.00003 0.00022 -0.00011 -0.00004 -0.00005 43 4XY -0.00001 -0.00006 0.00003 0.00006 0.00002 44 4XZ -0.00000 -0.00001 0.00008 0.00002 0.00004 45 4YZ 0.00000 0.00002 0.00002 -0.00002 -0.00005 46 4 C 1S -0.00000 -0.00001 0.00001 -0.00003 -0.00000 47 2S -0.00000 -0.00002 0.00005 -0.00017 -0.00003 48 2PX 0.00001 0.00011 -0.00002 -0.00008 -0.00001 49 2PY -0.00000 -0.00003 -0.00001 0.00002 0.00001 50 2PZ -0.00000 -0.00004 -0.00000 -0.00003 -0.00002 51 3S -0.00022 -0.00199 -0.00013 0.00261 -0.00002 52 3PX 0.00011 0.00095 0.00035 -0.00140 -0.00006 53 3PY -0.00004 -0.00039 -0.00006 0.00032 0.00004 54 3PZ 0.00008 0.00063 0.00043 0.00045 0.00020 55 4XX -0.00001 -0.00004 -0.00003 0.00007 0.00001 56 4YY -0.00001 -0.00005 0.00003 -0.00005 -0.00000 57 4ZZ 0.00000 0.00001 0.00001 -0.00003 -0.00000 58 4XY 0.00000 0.00002 -0.00000 -0.00005 -0.00002 59 4XZ -0.00000 -0.00001 -0.00000 0.00001 -0.00001 60 4YZ 0.00000 0.00001 0.00001 -0.00001 -0.00001 61 5 C 1S -0.00000 -0.00001 0.00001 0.00001 -0.00000 62 2S -0.00000 -0.00003 0.00003 0.00003 -0.00002 63 2PX 0.00001 0.00007 -0.00001 -0.00002 0.00001 64 2PY -0.00000 -0.00002 -0.00000 -0.00000 0.00000 65 2PZ -0.00000 -0.00003 -0.00000 0.00006 0.00003 66 3S -0.00005 -0.00041 -0.00037 -0.00042 0.00008 67 3PX -0.00002 -0.00024 0.00009 0.00045 -0.00017 68 3PY -0.00001 -0.00010 -0.00002 -0.00013 0.00006 69 3PZ 0.00003 0.00027 0.00024 -0.00001 -0.00003 70 4XX -0.00000 -0.00001 0.00000 0.00001 -0.00000 71 4YY -0.00000 -0.00003 0.00002 0.00000 -0.00001 72 4ZZ -0.00000 -0.00002 -0.00000 -0.00000 0.00000 73 4XY 0.00000 0.00001 -0.00000 0.00000 -0.00000 74 4XZ -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 75 4YZ -0.00000 -0.00003 0.00002 0.00001 0.00001 76 6 C 1S -0.00000 -0.00002 0.00001 0.00001 0.00001 77 2S -0.00002 -0.00015 0.00005 0.00005 0.00005 78 2PX -0.00001 -0.00007 -0.00001 0.00006 0.00005 79 2PY -0.00001 -0.00008 0.00004 -0.00000 0.00002 80 2PZ 0.00001 0.00005 -0.00002 -0.00004 0.00001 81 3S -0.00003 -0.00028 0.00047 0.00019 -0.00082 82 3PX -0.00001 -0.00010 -0.00020 0.00006 0.00035 83 3PY 0.00007 0.00056 -0.00017 -0.00005 -0.00028 84 3PZ -0.00005 -0.00045 -0.00001 0.00021 0.00024 85 4XX 0.00001 0.00009 -0.00002 -0.00003 -0.00004 86 4YY -0.00000 -0.00002 0.00002 0.00002 -0.00000 87 4ZZ -0.00000 -0.00002 0.00001 0.00002 0.00001 88 4XY -0.00001 -0.00011 0.00005 0.00002 0.00004 89 4XZ 0.00000 0.00002 0.00000 -0.00001 -0.00001 90 4YZ -0.00001 -0.00005 0.00002 0.00001 0.00002 91 7 C 1S -0.00000 -0.00004 0.00001 -0.00002 -0.00000 92 2S 0.00000 0.00003 -0.00000 -0.00015 -0.00008 93 2PX 0.00003 0.00024 -0.00004 -0.00008 -0.00011 94 2PY 0.00003 0.00027 -0.00013 0.00000 -0.00009 95 2PZ 0.00001 0.00011 -0.00004 -0.00007 -0.00004 96 3S -0.00002 -0.00016 -0.00076 0.00218 0.00118 97 3PX 0.00012 0.00104 -0.00088 -0.00078 0.00065 98 3PY -0.00009 -0.00075 0.00051 0.00022 0.00005 99 3PZ -0.00008 -0.00069 0.00078 -0.00052 -0.00034 100 4XX -0.00005 -0.00040 0.00014 0.00010 0.00014 101 4YY -0.00002 -0.00017 0.00004 -0.00003 0.00001 102 4ZZ 0.00001 0.00010 -0.00007 -0.00002 -0.00001 103 4XY 0.00000 0.00004 -0.00001 -0.00003 -0.00002 104 4XZ -0.00002 -0.00019 0.00006 0.00007 0.00004 105 4YZ -0.00001 -0.00009 -0.00001 0.00001 0.00004 106 8 H 1S -0.00002 -0.00016 0.00001 -0.00001 0.00011 107 2S 0.00009 0.00079 -0.00049 -0.00051 0.00014 108 9 H 1S 0.00001 0.00006 -0.00001 -0.00004 -0.00000 109 2S 0.00004 0.00031 -0.00007 -0.00008 -0.00009 110 10 H 1S 0.00000 0.00003 0.00001 -0.00003 0.00002 111 2S 0.00001 0.00012 -0.00004 -0.00012 0.00006 112 11 H 1S 0.00001 0.00007 0.00003 0.00001 0.00002 113 2S 0.00002 0.00017 0.00000 0.00027 0.00008 114 12 H 1S 0.00003 0.00023 0.00003 -0.00015 0.00001 115 2S 0.00009 0.00076 -0.00044 -0.00031 -0.00010 116 13 C 1S 0.00003 0.00026 -0.00063 0.00012 0.00006 117 2S 0.00019 0.00166 -0.00344 0.00070 0.00029 118 2PX 0.00011 0.00097 0.00028 -0.00016 -0.00025 119 2PY 0.00018 0.00158 0.00036 0.00012 -0.00008 120 2PZ 0.00001 0.00007 0.00052 0.00003 -0.00023 121 3S -0.00049 -0.00423 0.01571 -0.00561 -0.00235 122 3PX 0.00017 0.00150 -0.00001 -0.00052 0.00186 123 3PY -0.00032 -0.00278 -0.00013 -0.00105 -0.00024 124 3PZ 0.00044 0.00381 -0.00751 0.00174 0.00200 125 4XX -0.00002 -0.00019 -0.00075 -0.00000 0.00003 126 4YY -0.00012 -0.00109 0.00006 -0.00003 0.00003 127 4ZZ 0.00001 0.00006 -0.00105 0.00022 0.00009 128 4XY -0.00005 -0.00045 0.00048 0.00001 0.00012 129 4XZ -0.00003 -0.00029 -0.00012 -0.00001 0.00001 130 4YZ -0.00006 -0.00050 0.00079 -0.00002 0.00005 131 14 C 1S -0.00000 -0.00004 0.00024 -0.00006 -0.00008 132 2S -0.00012 -0.00099 0.00106 -0.00038 -0.00044 133 2PX 0.00003 0.00026 -0.00033 0.00016 0.00021 134 2PY 0.00000 0.00003 -0.00022 0.00008 0.00020 135 2PZ 0.00002 0.00014 -0.00020 0.00005 0.00001 136 3S 0.00033 0.00294 -0.00762 0.00230 0.00230 137 3PX 0.00007 0.00058 -0.00012 0.00036 -0.00052 138 3PY -0.00060 -0.00523 0.00479 -0.00169 -0.00266 139 3PZ -0.00019 -0.00163 0.00243 -0.00052 -0.00026 140 4XX 0.00002 0.00016 0.00050 -0.00001 -0.00017 141 4YY 0.00009 0.00079 0.00004 0.00004 0.00010 142 4ZZ 0.00002 0.00018 0.00031 -0.00011 -0.00006 143 4XY -0.00003 -0.00023 0.00019 -0.00009 -0.00013 144 4XZ -0.00001 -0.00011 0.00014 -0.00005 -0.00008 145 4YZ 0.00002 0.00015 -0.00024 -0.00001 0.00003 146 15 H 1S -0.00008 -0.00072 0.00046 -0.00042 -0.00033 147 2S 0.00020 0.00172 0.00055 0.00058 -0.00039 148 16 H 1S 0.00003 0.00025 -0.00009 0.00006 0.00013 149 2S 0.00025 0.00222 -0.00142 0.00048 0.00106 150 17 H 1S -0.00008 -0.00072 0.00074 -0.00013 -0.00042 151 2S 0.00008 0.00065 0.00145 -0.00047 0.00038 152 18 H 1S -0.00003 -0.00024 0.00039 -0.00012 0.00002 153 2S 0.00010 0.00088 -0.00004 0.00053 -0.00169 154 19 Br 1S 0.99477 -0.42161 0.00015 -0.00002 0.00003 155 2S 0.03194 1.16592 -0.00192 0.00006 0.00005 156 3S -0.04219 -0.27529 0.00379 0.00000 -0.00032 157 4S -0.04239 -0.39723 0.00244 -0.00000 -0.00018 158 5S -0.02417 -0.21001 -0.00227 -0.00018 0.00024 159 6S -0.01860 -0.16187 0.01414 0.00050 -0.00105 160 7PX 0.00001 0.00039 0.46802 0.67504 0.52912 161 7PY 0.00002 0.00075 0.83389 -0.21753 -0.46026 162 7PZ 0.00000 0.00023 0.20017 -0.67212 0.68041 163 8PX -0.00003 -0.00023 0.02950 0.04229 0.03312 164 8PY -0.00006 -0.00048 0.05266 -0.01365 -0.02887 165 8PZ -0.00001 -0.00006 0.01260 -0.04209 0.04257 166 9PX 0.00014 0.00117 -0.00955 -0.01265 -0.00976 167 9PY 0.00028 0.00240 -0.01734 0.00413 0.00881 168 9PZ 0.00004 0.00033 -0.00395 0.01249 -0.01250 169 10PX -0.00025 -0.00218 0.00482 0.00588 0.00430 170 10PY -0.00044 -0.00389 0.00784 -0.00161 -0.00369 171 10PZ -0.00007 -0.00065 0.00144 -0.00563 0.00556 172 11XX 0.04034 0.35645 -0.00369 -0.00000 0.00031 173 11YY 0.04033 0.35646 -0.00360 -0.00001 0.00029 174 11ZZ 0.04033 0.35639 -0.00361 0.00000 0.00030 175 11XY 0.00000 0.00005 -0.00002 -0.00002 -0.00000 176 11XZ -0.00000 -0.00001 0.00004 0.00001 0.00000 177 11YZ -0.00000 0.00002 0.00001 0.00000 -0.00000 178 12XX 0.01035 0.08990 -0.00464 0.00007 0.00047 179 12YY 0.01038 0.09015 -0.00568 -0.00001 0.00050 180 12ZZ 0.01038 0.09016 -0.00514 -0.00020 0.00052 181 12XY -0.00002 -0.00015 0.00002 0.00030 0.00010 182 12XZ 0.00001 0.00008 -0.00034 -0.00012 0.00010 183 12YZ -0.00000 -0.00001 -0.00017 -0.00018 0.00018 184 20 H 1S -0.00009 -0.00078 0.00058 0.00042 -0.00031 185 2S 0.00008 0.00068 -0.00003 -0.00007 0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -10.44351 -10.42956 -10.39412 -10.38651 -10.38579 1 1 C 1S 0.99289 -0.01176 -0.00551 0.00012 0.00012 2 2S 0.04963 -0.00072 -0.00065 -0.00013 -0.00008 3 2PX -0.00023 0.00016 -0.00039 0.00005 0.00004 4 2PY -0.00040 -0.00007 0.00011 -0.00002 -0.00001 5 2PZ 0.00026 -0.00020 -0.00012 0.00004 -0.00002 6 3S -0.01750 0.00590 0.00465 0.00144 0.00140 7 3PX -0.00064 -0.00400 0.00171 0.00073 0.00087 8 3PY 0.00156 0.00073 -0.00051 -0.00022 -0.00021 9 3PZ -0.00265 0.00230 0.00090 0.00009 -0.00012 10 4XX -0.00879 -0.00011 -0.00046 0.00011 0.00012 11 4YY -0.00921 0.00003 -0.00013 -0.00002 -0.00001 12 4ZZ -0.00903 -0.00006 -0.00017 0.00005 0.00005 13 4XY -0.00014 0.00001 0.00012 -0.00005 -0.00005 14 4XZ -0.00002 0.00020 -0.00004 0.00000 0.00000 15 4YZ -0.00003 -0.00002 0.00003 -0.00002 -0.00002 16 2 C 1S 0.00510 -0.00012 0.99210 -0.02777 -0.02598 17 2S -0.00029 -0.00002 0.04986 -0.00192 -0.00182 18 2PX 0.00045 0.00005 -0.00019 -0.00028 -0.00018 19 2PY -0.00011 -0.00003 0.00006 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0.000005 0.000258 14 C -0.034219 0.002742 -0.000146 0.000002 0.000000 -0.000004 15 H 0.004027 -0.000112 0.000002 -0.000000 -0.000000 0.000000 16 H -0.002915 -0.000168 0.000001 0.000000 -0.000000 -0.000000 17 H -0.005366 0.000373 -0.000008 -0.000000 0.000000 0.000000 18 H -0.045107 -0.003795 0.000084 0.000002 -0.000001 0.000126 19 Br -0.006014 -0.012266 -0.001581 0.000030 0.000015 -0.000061 20 H 0.353390 -0.028640 -0.006108 0.000307 0.000002 -0.000125 7 8 9 10 11 12 1 C -0.059096 -0.010579 -0.000191 0.000000 -0.000166 -0.006739 2 C 0.485533 -0.040836 0.002958 0.000476 0.002997 -0.046115 3 C -0.053596 0.004473 0.000600 0.004357 -0.031952 0.363385 4 C -0.036700 0.000087 0.003655 -0.035877 0.366037 -0.032518 5 C -0.035094 0.004268 -0.034622 0.363905 -0.034726 0.004191 6 C 0.537796 -0.032767 0.365916 -0.036050 0.003702 0.000144 7 C 4.959312 0.358399 -0.032577 0.004486 0.000512 0.004144 8 H 0.358399 0.520802 -0.004210 -0.000136 0.000012 -0.000103 9 H -0.032577 -0.004210 0.496409 -0.004193 -0.000118 0.000012 10 H 0.004486 -0.000136 -0.004193 0.492791 -0.004186 -0.000134 11 H 0.000512 0.000012 -0.000118 -0.004186 0.494442 -0.004174 12 H 0.004144 -0.000103 0.000012 -0.000134 -0.004174 0.509643 13 C -0.007689 0.003874 0.000002 -0.000000 0.000002 0.000197 14 C 0.000131 -0.000019 -0.000000 -0.000000 -0.000000 -0.000004 15 H 0.000001 0.000005 0.000000 -0.000000 0.000000 0.000000 16 H 0.000012 -0.000012 0.000000 -0.000000 -0.000000 -0.000001 17 H 0.000002 0.000003 0.000000 0.000000 -0.000000 0.000002 18 H 0.002808 0.004767 0.000004 -0.000000 0.000000 0.000003 19 Br -0.000610 0.000030 -0.000001 -0.000000 -0.000000 -0.000035 20 H 0.004677 -0.000028 0.000002 -0.000000 -0.000012 0.006150 13 14 15 16 17 18 1 C 0.316729 -0.034219 0.004027 -0.002915 -0.005366 -0.045107 2 C -0.025323 0.002742 -0.000112 -0.000168 0.000373 -0.003795 3 C 0.005264 -0.000146 0.000002 0.000001 -0.000008 0.000084 4 C -0.000228 0.000002 -0.000000 0.000000 -0.000000 0.000002 5 C 0.000005 0.000000 -0.000000 -0.000000 0.000000 -0.000001 6 C 0.000258 -0.000004 0.000000 -0.000000 0.000000 0.000126 7 C -0.007689 0.000131 0.000001 0.000012 0.000002 0.002808 8 H 0.003874 -0.000019 0.000005 -0.000012 0.000003 0.004767 9 H 0.000002 -0.000000 0.000000 0.000000 0.000000 0.000004 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 0.000197 -0.000004 0.000000 -0.000001 0.000002 0.000003 13 C 5.095493 0.334849 -0.026049 -0.026394 -0.035774 0.373045 14 C 0.334849 5.124441 0.375927 0.361217 0.380156 -0.034117 15 H -0.026049 0.375927 0.477467 -0.021875 -0.022921 -0.002611 16 H -0.026394 0.361217 -0.021875 0.506182 -0.023342 -0.001237 17 H -0.035774 0.380156 -0.022921 -0.023342 0.500095 0.003846 18 H 0.373045 -0.034117 -0.002611 -0.001237 0.003846 0.499458 19 Br 0.221869 -0.049102 -0.002160 0.004044 -0.000042 -0.032811 20 H -0.045634 -0.002487 -0.000001 0.000023 0.004290 0.003822 19 20 1 C -0.006014 0.353390 2 C -0.012266 -0.028640 3 C -0.001581 -0.006108 4 C 0.000030 0.000307 5 C 0.000015 0.000002 6 C -0.000061 -0.000125 7 C -0.000610 0.004677 8 H 0.000030 -0.000028 9 H -0.000001 0.000002 10 H -0.000000 -0.000000 11 H -0.000000 -0.000012 12 H -0.000035 0.006150 13 C 0.221869 -0.045634 14 C -0.049102 -0.002487 15 H -0.002160 -0.000001 16 H 0.004044 0.000023 17 H -0.000042 0.004290 18 H -0.032811 0.003822 19 Br 34.826822 -0.001491 20 H -0.001491 0.476501 Mulliken charges: 1 1 C -0.111475 2 C 0.184399 3 C -0.136104 4 C -0.120672 5 C -0.083677 6 C -0.120508 7 C -0.132452 8 H 0.191970 9 H 0.206351 10 H 0.214560 11 H 0.207629 12 H 0.201950 13 C -0.184497 14 C -0.459365 15 H 0.218301 16 H 0.204465 17 H 0.198685 18 H 0.231715 19 Br 0.053365 20 H 0.235361 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.123886 2 C 0.184399 3 C 0.065846 4 C 0.086957 5 C 0.130882 6 C 0.085843 7 C 0.059518 13 C 0.047219 14 C 0.162085 19 Br 0.053365 Electronic spatial extent (au): = 2515.8338 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2701 Y= 2.4388 Z= 0.2634 Tot= 4.9246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9938 YY= -64.3560 ZZ= -57.4337 XY= -6.3576 XZ= -1.1622 YZ= -1.3421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.6007 YY= -12.7615 ZZ= -5.8392 XY= -6.3576 XZ= -1.1622 YZ= -1.3421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.0949 YYY= -19.0710 ZZZ= -3.0066 XYY= -40.1648 XXY= -17.4288 XXZ= 0.8669 XZZ= -2.7363 YZZ= -5.4075 YYZ= -1.3877 XYZ= -7.8417 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1720.2295 YYYY= -377.2321 ZZZZ= -302.6668 XXXY= -26.4556 XXXZ= -4.3867 YYYX= 43.3527 YYYZ= 10.0542 ZZZX= 5.0413 ZZZY= -9.3295 XXYY= -428.1061 XXZZ= -368.5994 YYZZ= -124.5936 XXYZ= -7.5508 YYXZ= 4.3619 ZZXY= 8.5938 N-N= 7.154195630006D+02 E-N=-8.353944034502D+03 KE= 2.901243765138D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.075645 583.640462 2 O -62.037559 119.588546 3 O -56.558454 117.121074 4 O -56.554614 117.145048 5 O -56.553942 117.146697 6 O -10.443511 15.884452 7 O -10.429556 15.888665 8 O -10.394120 15.879863 9 O -10.386506 15.880947 10 O -10.385789 15.880850 11 O -10.385200 15.881151 12 O -10.367414 15.880360 13 O -10.365868 15.880226 14 O -10.342555 15.881262 15 O -8.748607 27.621552 16 O -6.702918 26.127051 17 O -6.690459 26.148039 18 O -6.688057 26.150388 19 O -2.818454 21.387640 20 O -2.815557 21.395495 21 O -2.813633 21.397850 22 O -2.803707 21.405360 23 O -2.803622 21.405024 24 O -1.053802 1.540163 25 O -1.016322 1.738967 26 O -0.950342 1.906107 27 O -0.930075 1.630185 28 O -0.893444 2.901057 29 O -0.861012 1.605377 30 O -0.797769 1.496948 31 O -0.779900 1.576631 32 O -0.744011 1.412948 33 O -0.701951 1.041144 34 O -0.656158 1.386403 35 O -0.646671 1.315698 36 O -0.614787 1.304171 37 O -0.602367 1.226517 38 O -0.597434 1.385671 39 O -0.593452 1.362091 40 O -0.570905 1.248119 41 O -0.551329 1.074226 42 O -0.539894 1.196608 43 O -0.530264 1.380458 44 O -0.519246 1.418371 45 O -0.511718 1.542553 46 O -0.468913 1.705354 47 O -0.441593 2.393061 48 O -0.432960 1.395674 49 O -0.431451 1.819381 50 V -0.296226 1.658357 51 V -0.182200 2.016123 52 V -0.174672 1.414647 53 V -0.138762 1.670472 54 V -0.066424 0.987234 55 V -0.061695 0.987074 56 V -0.040934 1.081001 57 V -0.015167 1.620496 58 V -0.008848 1.194181 59 V 0.004614 1.115704 60 V 0.012860 1.250340 61 V 0.020407 1.361336 62 V 0.022361 0.974923 63 V 0.037871 1.254902 64 V 0.054149 1.534633 65 V 0.071439 1.376543 66 V 0.082417 1.505827 67 V 0.102644 1.758389 68 V 0.133980 1.634885 69 V 0.136311 1.532325 70 V 0.154353 1.637538 71 V 0.180209 1.713709 72 V 0.224948 1.861673 73 V 0.258798 1.885936 74 V 0.272674 2.019996 75 V 0.276242 1.831517 76 V 0.292262 2.142672 77 V 0.308167 2.215319 78 V 0.322342 2.431268 79 V 0.334998 2.521363 80 V 0.340255 2.289645 81 V 0.349533 2.408327 82 V 0.358961 2.459767 83 V 0.364829 2.268002 84 V 0.376513 2.483082 85 V 0.387627 2.276864 86 V 0.399531 2.030146 87 V 0.412857 2.227411 88 V 0.419697 2.278142 89 V 0.427064 2.126416 90 V 0.437994 2.272896 91 V 0.447572 1.952491 92 V 0.450629 2.036402 93 V 0.464016 2.262271 94 V 0.489107 2.266249 95 V 0.502652 2.245175 96 V 0.540162 2.387017 97 V 0.563559 2.364922 98 V 0.591881 2.563480 99 V 0.604435 2.306509 100 V 0.615939 2.438217 101 V 0.642191 2.529686 102 V 0.664686 2.631826 103 V 0.669982 2.762675 104 V 0.682096 2.575395 105 V 0.685690 2.643236 106 V 0.703660 2.515146 107 V 0.737822 2.517945 108 V 0.747508 2.625891 109 V 0.752732 2.557932 110 V 0.773388 2.592325 111 V 0.775868 2.524642 112 V 0.796233 2.710512 113 V 0.799041 2.485202 114 V 0.814302 2.725507 115 V 0.848006 2.584618 116 V 0.876599 2.204653 117 V 0.897624 2.171600 118 V 0.947220 2.272361 119 V 0.976364 2.401280 120 V 1.013547 2.316953 121 V 1.029796 2.541273 122 V 1.060931 2.395625 123 V 1.074139 2.447823 124 V 1.145289 2.504070 125 V 1.186047 2.582173 126 V 1.210970 2.606088 127 V 1.251782 2.610693 128 V 1.264246 2.593915 129 V 1.277377 2.604512 130 V 1.303551 2.713923 131 V 1.313618 2.680268 132 V 1.321111 2.731044 133 V 1.339279 3.369161 134 V 1.387670 4.065348 135 V 1.459909 2.925810 136 V 1.477996 3.993241 137 V 1.576936 3.097267 138 V 1.611191 3.156950 139 V 1.637607 3.156947 140 V 1.691779 3.320238 141 V 1.717470 3.134852 142 V 1.730889 3.204650 143 V 1.752432 3.400370 144 V 1.755461 3.456298 145 V 1.778001 3.409651 146 V 1.800808 3.436561 147 V 1.842635 3.359949 148 V 1.866389 3.616142 149 V 1.896701 3.563734 150 V 1.910030 3.417629 151 V 1.952326 3.573681 152 V 1.977504 3.363074 153 V 1.982379 3.545544 154 V 2.021294 3.616396 155 V 2.045607 3.479925 156 V 2.092275 3.637080 157 V 2.109276 3.581255 158 V 2.134151 3.571526 159 V 2.158057 3.685364 160 V 2.177680 3.712792 161 V 2.290470 3.919257 162 V 2.303942 3.835726 163 V 2.376458 4.246582 164 V 2.418623 4.064480 165 V 2.442933 4.096527 166 V 2.455854 4.237517 167 V 2.475833 4.171632 168 V 2.559643 4.337560 169 V 2.567786 4.546364 170 V 2.574496 4.521833 171 V 2.674700 4.619745 172 V 2.747977 4.724314 173 V 2.960285 5.035892 174 V 3.218140 5.224354 175 V 3.895096 10.204578 176 V 3.924132 10.217534 177 V 3.941146 10.185174 178 V 4.005133 10.301981 179 V 4.067908 10.218969 180 V 4.142731 10.130677 181 V 4.219343 10.270986 182 V 4.291626 10.310177 183 V 4.531014 10.407408 184 V 8.465312 33.326873 185 V 73.051038 337.529766 Total kinetic energy from orbitals= 2.901243765138D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/533921/Gau-28934.EIn" output file "/scratch/webmo-13362/533921/Gau-28934.EOu" message file "/scratch/webmo-13362/533921/Gau-28934.EMs" fchk file "/scratch/webmo-13362/533921/Gau-28934.EFC" mat. el file "/scratch/webmo-13362/533921/Gau-28934.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/533921/Gau-28934.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 68 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 68 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 68 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 170 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 170 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 170 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 204 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 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 17205 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 17205 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 17205 length 17205 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 17205 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 34225 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 51615 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 185 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 34225 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 17205 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 17205 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 17205 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 17205 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C9H10Br(+1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.44347 2 C 1 s Val( 2s) 1.00426 -0.34729 3 C 1 s Ryd( 3s) 0.00164 0.87763 4 C 1 s Ryd( 4s) 0.00008 4.09222 5 C 1 px Val( 2p) 1.01780 -0.22495 6 C 1 px Ryd( 3p) 0.00286 0.58068 7 C 1 py Val( 2p) 0.74583 -0.31244 8 C 1 py Ryd( 3p) 0.00312 0.49082 9 C 1 pz Val( 2p) 1.19212 -0.27734 10 C 1 pz Ryd( 3p) 0.00483 0.84271 11 C 1 dxy Ryd( 3d) 0.00106 1.82015 12 C 1 dxz Ryd( 3d) 0.00101 2.06892 13 C 1 dyz Ryd( 3d) 0.00036 1.65256 14 C 1 dx2y2 Ryd( 3d) 0.00070 2.02374 15 C 1 dz2 Ryd( 3d) 0.00131 1.93029 16 C 2 s Cor( 1s) 2.00000 -10.39408 17 C 2 s Val( 2s) 0.89132 -0.25370 18 C 2 s Ryd( 3s) 0.00046 0.83634 19 C 2 s Ryd( 4s) 0.00009 4.08753 20 C 2 px Val( 2p) 1.08253 -0.21610 21 C 2 px Ryd( 3p) 0.00479 0.94440 22 C 2 py Val( 2p) 1.04712 -0.28650 23 C 2 py Ryd( 3p) 0.00082 0.55372 24 C 2 pz Val( 2p) 1.10604 -0.21409 25 C 2 pz Ryd( 3p) 0.00509 0.93795 26 C 2 dxy Ryd( 3d) 0.00040 1.85365 27 C 2 dxz Ryd( 3d) 0.00074 2.25317 28 C 2 dyz Ryd( 3d) 0.00065 1.79918 29 C 2 dx2y2 Ryd( 3d) 0.00053 2.06574 30 C 2 dz2 Ryd( 3d) 0.00077 2.17702 31 C 3 s Cor( 1s) 2.00000 -10.38648 32 C 3 s Val( 2s) 0.97742 -0.28057 33 C 3 s Ryd( 3s) 0.00055 1.02982 34 C 3 s Ryd( 4s) 0.00006 3.91328 35 C 3 px Val( 2p) 1.06044 -0.18649 36 C 3 px Ryd( 3p) 0.00362 0.62959 37 C 3 py Val( 2p) 0.89503 -0.27672 38 C 3 py Ryd( 3p) 0.00079 0.48686 39 C 3 pz Val( 2p) 1.15852 -0.21863 40 C 3 pz Ryd( 3p) 0.00461 0.89058 41 C 3 dxy Ryd( 3d) 0.00063 1.83466 42 C 3 dxz Ryd( 3d) 0.00094 2.14633 43 C 3 dyz Ryd( 3d) 0.00044 1.69699 44 C 3 dx2y2 Ryd( 3d) 0.00063 2.09576 45 C 3 dz2 Ryd( 3d) 0.00091 2.08235 46 C 4 s Cor( 1s) 2.00000 -10.36585 47 C 4 s Val( 2s) 0.98248 -0.27206 48 C 4 s Ryd( 3s) 0.00062 1.10218 49 C 4 s Ryd( 4s) 0.00005 3.82762 50 C 4 px Val( 2p) 1.11827 -0.19170 51 C 4 px Ryd( 3p) 0.00467 0.70585 52 C 4 py Val( 2p) 0.97349 -0.26361 53 C 4 py Ryd( 3p) 0.00070 0.46717 54 C 4 pz Val( 2p) 1.14818 -0.20129 55 C 4 pz Ryd( 3p) 0.00508 0.79048 56 C 4 dxy Ryd( 3d) 0.00050 1.80754 57 C 4 dxz Ryd( 3d) 0.00095 2.13325 58 C 4 dyz Ryd( 3d) 0.00046 1.75534 59 C 4 dx2y2 Ryd( 3d) 0.00070 2.05087 60 C 4 dz2 Ryd( 3d) 0.00086 2.11614 61 C 5 s Cor( 1s) 2.00000 -10.38517 62 C 5 s Val( 2s) 0.99813 -0.29020 63 C 5 s Ryd( 3s) 0.00043 1.06791 64 C 5 s Ryd( 4s) 0.00005 3.85560 65 C 5 px Val( 2p) 1.18868 -0.22150 66 C 5 px Ryd( 3p) 0.00519 0.91870 67 C 5 py Val( 2p) 0.84946 -0.26905 68 C 5 py Ryd( 3p) 0.00062 0.49173 69 C 5 pz Val( 2p) 1.04240 -0.17179 70 C 5 pz Ryd( 3p) 0.00352 0.55235 71 C 5 dxy Ryd( 3d) 0.00056 1.69507 72 C 5 dxz Ryd( 3d) 0.00086 2.15502 73 C 5 dyz Ryd( 3d) 0.00058 1.82102 74 C 5 dx2y2 Ryd( 3d) 0.00087 1.91213 75 C 5 dz2 Ryd( 3d) 0.00084 2.19537 76 C 6 s Cor( 1s) 2.00000 -10.36739 77 C 6 s Val( 2s) 0.98256 -0.27351 78 C 6 s Ryd( 3s) 0.00064 1.08103 79 C 6 s Ryd( 4s) 0.00005 3.84690 80 C 6 px Val( 2p) 1.06317 -0.17746 81 C 6 px Ryd( 3p) 0.00427 0.57842 82 C 6 py Val( 2p) 0.97937 -0.26693 83 C 6 py Ryd( 3p) 0.00078 0.49174 84 C 6 pz Val( 2p) 1.19041 -0.21411 85 C 6 pz Ryd( 3p) 0.00547 0.89357 86 C 6 dxy Ryd( 3d) 0.00047 1.84567 87 C 6 dxz Ryd( 3d) 0.00089 2.15874 88 C 6 dyz Ryd( 3d) 0.00053 1.70448 89 C 6 dx2y2 Ryd( 3d) 0.00063 2.08446 90 C 6 dz2 Ryd( 3d) 0.00096 2.06058 91 C 7 s Cor( 1s) 2.00000 -10.38576 92 C 7 s Val( 2s) 0.97190 -0.27687 93 C 7 s Ryd( 3s) 0.00051 1.05214 94 C 7 s Ryd( 4s) 0.00006 3.89443 95 C 7 px Val( 2p) 1.11955 -0.20555 96 C 7 px Ryd( 3p) 0.00370 0.74538 97 C 7 py Val( 2p) 0.90230 -0.27397 98 C 7 py Ryd( 3p) 0.00071 0.46847 99 C 7 pz Val( 2p) 1.11549 -0.20246 100 C 7 pz Ryd( 3p) 0.00407 0.81160 101 C 7 dxy Ryd( 3d) 0.00058 1.80854 102 C 7 dxz Ryd( 3d) 0.00106 2.13714 103 C 7 dyz Ryd( 3d) 0.00037 1.74878 104 C 7 dx2y2 Ryd( 3d) 0.00071 2.05294 105 C 7 dz2 Ryd( 3d) 0.00078 2.13132 106 H 8 s Val( 1s) 0.74053 -0.05365 107 H 8 s Ryd( 2s) 0.00083 0.47529 108 H 9 s Val( 1s) 0.72117 -0.02514 109 H 9 s Ryd( 2s) 0.00061 0.42836 110 H 10 s Val( 1s) 0.72422 -0.03031 111 H 10 s Ryd( 2s) 0.00061 0.42709 112 H 11 s Val( 1s) 0.72001 -0.02359 113 H 11 s Ryd( 2s) 0.00061 0.42934 114 H 12 s Val( 1s) 0.73366 -0.05007 115 H 12 s Ryd( 2s) 0.00086 0.43155 116 C 13 s Cor( 1s) 1.99999 -10.42951 117 C 13 s Val( 2s) 1.05515 -0.40026 118 C 13 s Ryd( 3s) 0.00240 1.09279 119 C 13 s Ryd( 4s) 0.00002 4.11409 120 C 13 px Val( 2p) 1.03428 -0.28152 121 C 13 px Ryd( 3p) 0.00459 0.53095 122 C 13 py Val( 2p) 0.97026 -0.31213 123 C 13 py Ryd( 3p) 0.00317 0.52136 124 C 13 pz Val( 2p) 1.21061 -0.28542 125 C 13 pz Ryd( 3p) 0.00486 0.64485 126 C 13 dxy Ryd( 3d) 0.00098 1.93578 127 C 13 dxz Ryd( 3d) 0.00120 1.98543 128 C 13 dyz Ryd( 3d) 0.00133 1.67982 129 C 13 dx2y2 Ryd( 3d) 0.00126 1.80123 130 C 13 dz2 Ryd( 3d) 0.00129 1.96452 131 C 14 s Cor( 1s) 1.99999 -10.34252 132 C 14 s Val( 2s) 1.11620 -0.35254 133 C 14 s Ryd( 3s) 0.00063 1.08232 134 C 14 s Ryd( 4s) 0.00003 4.09436 135 C 14 px Val( 2p) 1.18070 -0.23681 136 C 14 px Ryd( 3p) 0.00225 0.48626 137 C 14 py Val( 2p) 1.12071 -0.23076 138 C 14 py Ryd( 3p) 0.00217 0.43760 139 C 14 pz Val( 2p) 1.27552 -0.24671 140 C 14 pz Ryd( 3p) 0.00326 0.50754 141 C 14 dxy Ryd( 3d) 0.00118 2.00397 142 C 14 dxz Ryd( 3d) 0.00097 1.89154 143 C 14 dyz Ryd( 3d) 0.00032 1.74367 144 C 14 dx2y2 Ryd( 3d) 0.00046 1.80596 145 C 14 dz2 Ryd( 3d) 0.00131 1.97755 146 H 15 s Val( 1s) 0.71757 -0.02426 147 H 15 s Ryd( 2s) 0.00068 0.51669 148 H 16 s Val( 1s) 0.72717 -0.04129 149 H 16 s Ryd( 2s) 0.00075 0.51490 150 H 17 s Val( 1s) 0.73694 -0.03819 151 H 17 s Ryd( 2s) 0.00089 0.52810 152 H 18 s Val( 1s) 0.70986 -0.04247 153 H 18 s Ryd( 2s) 0.00140 0.49373 154 Br 19 s Cor( 1s) 2.00000 -475.32233 155 Br 19 s Cor( 2s) 2.00000 -50.77159 156 Br 19 s Cor( 3s) 1.99991 -27.72457 157 Br 19 s Val( 4s) 1.91043 -0.89579 158 Br 19 s Ryd( 5s) 0.00129 0.36031 159 Br 19 s Ryd( 6s) 0.00003 1.85839 160 Br 19 s Ryd( 8s) 0.00000 44.45069 161 Br 19 s Ryd( 7s) 0.00000 36.53824 162 Br 19 px Cor( 3p) 2.00000 -23.54818 163 Br 19 px Cor( 2p) 1.99999 -39.69957 164 Br 19 px Val( 4p) 1.71734 -0.43176 165 Br 19 px Ryd( 5p) 0.00087 0.43175 166 Br 19 py Cor( 3p) 2.00000 -23.55347 167 Br 19 py Cor( 2p) 1.99998 -39.70190 168 Br 19 py Val( 4p) 1.33245 -0.40556 169 Br 19 py Ryd( 5p) 0.00164 0.46218 170 Br 19 pz Cor( 3p) 2.00000 -23.54575 171 Br 19 pz Cor( 2p) 2.00000 -39.69850 172 Br 19 pz Val( 4p) 1.86572 -0.43590 173 Br 19 pz Ryd( 5p) 0.00086 0.39940 174 Br 19 dxy Cor( 3d) 1.99999 -2.81410 175 Br 19 dxy Ryd( 4d) 0.00321 0.61049 176 Br 19 dxz Cor( 3d) 2.00000 -2.80704 177 Br 19 dxz Ryd( 4d) 0.00051 0.44608 178 Br 19 dyz Cor( 3d) 2.00000 -2.81185 179 Br 19 dyz Ryd( 4d) 0.00167 0.51536 180 Br 19 dx2y2 Cor( 3d) 2.00000 -2.81406 181 Br 19 dx2y2 Ryd( 4d) 0.00213 0.62296 182 Br 19 dz2 Cor( 3d) 2.00000 -2.80792 183 Br 19 dz2 Ryd( 4d) 0.00127 0.49480 184 H 20 s Val( 1s) 0.71967 -0.07100 185 H 20 s Ryd( 2s) 0.00146 0.44267 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.02302 2.00000 3.96002 0.01697 5.97698 C 2 -0.14134 2.00000 4.12700 0.01434 6.14134 C 3 -0.10460 2.00000 4.09141 0.01319 6.10460 C 4 -0.23701 2.00000 4.22243 0.01459 6.23701 C 5 -0.09221 2.00000 4.07868 0.01353 6.09221 C 6 -0.23019 2.00000 4.21551 0.01469 6.23019 C 7 -0.12179 2.00000 4.10925 0.01255 6.12179 H 8 0.25864 0.00000 0.74053 0.00083 0.74136 H 9 0.27822 0.00000 0.72117 0.00061 0.72178 H 10 0.27517 0.00000 0.72422 0.00061 0.72483 H 11 0.27938 0.00000 0.72001 0.00061 0.72062 H 12 0.26548 0.00000 0.73366 0.00086 0.73452 C 13 -0.29138 1.99999 4.27029 0.02109 6.29138 C 14 -0.70571 1.99999 4.69313 0.01258 6.70571 H 15 0.28175 0.00000 0.71757 0.00068 0.71825 H 16 0.27208 0.00000 0.72717 0.00075 0.72792 H 17 0.26217 0.00000 0.73694 0.00089 0.73783 H 18 0.28873 0.00000 0.70986 0.00140 0.71127 Br 19 0.16071 27.99985 6.82595 0.01349 34.83929 H 20 0.27887 0.00000 0.71967 0.00146 0.72113 ==================================================================== * Total * 1.00000 45.99981 51.84447 0.15572 98.00000 Natural Population --------------------------------------------------------- Core 45.99981 ( 99.9996% of 46) Valence 51.84447 ( 99.7009% of 52) Natural Minimal Basis 97.84428 ( 99.8411% of 98) Natural Rydberg Basis 0.15572 ( 0.1589% of 98) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.00)2p( 2.96)3p( 0.01) C 2 [core]2s( 0.89)2p( 3.24)3p( 0.01) C 3 [core]2s( 0.98)2p( 3.11)3p( 0.01) C 4 [core]2s( 0.98)2p( 3.24)3p( 0.01) C 5 [core]2s( 1.00)2p( 3.08)3p( 0.01) C 6 [core]2s( 0.98)2p( 3.23)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.14)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( 1.06)2p( 3.22)3p( 0.01)3d( 0.01) C 14 [core]2s( 1.12)2p( 3.58)3p( 0.01) H 15 1s( 0.72) H 16 1s( 0.73) H 17 1s( 0.74) H 18 1s( 0.71) Br 19 [core]4s( 1.91)4p( 4.92)4d( 0.01) H 20 1s( 0.72) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 93.90025 4.09975 23 20 0 6 4 5 2 2 1.84 94.31942 3.68058 23 20 0 6 3 4 3 2 1.65 95.01430 2.98570 23 21 0 5 2 4 4 2 1.63 95.68112 2.31888 23 22 0 4 1 4 5 2 1.52 95.68112 2.31888 23 22 0 4 1 4 6 2 1.51 96.15848 1.84152 23 23 0 3 0 4 7 2 1.50 96.15848 1.84152 23 23 0 3 0 4 8 2 1.51 96.15848 1.84152 23 23 0 3 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 45.99981 (100.000% of 46) Valence Lewis 50.15867 ( 96.459% of 52) ================== ============================= Total Lewis 96.15848 ( 98.121% of 98) ----------------------------------------------------- Valence non-Lewis 1.74251 ( 1.778% of 98) Rydberg non-Lewis 0.09901 ( 0.101% of 98) ================== ============================= Total non-Lewis 1.84152 ( 1.879% of 98) ------------------------------------------------------- (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. (1.99999) 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)Br 19 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 2)Br 19 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99991) CR ( 3)Br 19 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 4)Br 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 5)Br 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 6)Br 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99998) CR ( 7)Br 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 8)Br 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 9)Br 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR (10)Br 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR (11)Br 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR (12)Br 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR (13)Br 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 23. (2.00000) CR (14)Br 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 24. (1.99706) LP ( 1)Br 19 s( 90.08%)p 0.11( 9.92%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9491 0.0053 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0810 0.0029 0.0000 0.0000 0.2465 0.0052 0.0000 0.0000 0.1784 0.0011 0.0000 -0.0006 0.0000 0.0025 0.0000 0.0026 0.0000 -0.0018 0.0000 0.0004 25. (1.98346) LP ( 2)Br 19 s( 0.19%)p99.99( 99.77%)d 0.23( 0.04%) 0.0000 0.0000 0.0000 0.0431 0.0000 0.0008 -0.0002 0.0000 0.0000 0.0000 -0.5366 0.0070 0.0000 0.0000 0.5010 -0.0066 0.0000 0.0000 -0.6772 0.0083 0.0000 -0.0023 0.0000 -0.0097 0.0000 -0.0097 0.0000 -0.0151 0.0000 -0.0032 26. (1.84172) LP ( 3)Br 19 s( 1.16%)p84.88( 98.77%)d 0.05( 0.06%) 0.0000 0.0000 0.0000 0.1076 -0.0070 0.0011 -0.0001 -0.0001 0.0000 0.0000 0.7119 -0.0070 0.0000 0.0000 -0.1592 -0.0032 0.0000 0.0000 -0.6749 0.0044 0.0000 0.0109 0.0000 -0.0064 0.0000 -0.0162 0.0000 0.0131 0.0000 -0.0061 27. (1.98219) BD ( 1) C 1- C 2 ( 49.47%) 0.7033* C 1 s( 37.58%)p 1.66( 62.35%)d 0.00( 0.07%) 0.0000 0.6129 -0.0141 -0.0032 0.7275 0.0144 -0.2502 0.0001 0.1771 -0.0086 -0.0138 0.0093 -0.0043 0.0178 -0.0100 ( 50.53%) 0.7109* C 2 s( 33.77%)p 1.96( 66.18%)d 0.00( 0.06%) 0.0000 0.5811 -0.0081 -0.0001 -0.7749 -0.0002 0.2086 0.0003 -0.1332 -0.0034 -0.0108 0.0065 -0.0029 0.0176 -0.0084 28. (1.51897) BD ( 2) C 1- C 2 ( 36.62%) 0.6052* C 1 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 -0.0019 -0.0092 0.0005 0.2795 -0.0052 0.9411 0.0010 0.1879 0.0038 0.0209 0.0075 0.0075 0.0154 0.0043 ( 63.38%) 0.7961* C 2 s( 0.01%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0000 0.0078 0.0015 0.0001 0.2336 0.0010 0.9567 0.0040 0.1731 0.0012 -0.0078 -0.0027 -0.0022 -0.0053 -0.0012 29. (1.98358) BD ( 1) C 1- C 13 ( 50.34%) 0.7095* C 1 s( 34.24%)p 1.92( 65.69%)d 0.00( 0.07%) 0.0000 0.5851 -0.0045 -0.0010 -0.5999 -0.0061 0.0714 0.0085 0.5402 -0.0051 -0.0022 -0.0224 -0.0002 0.0134 0.0052 ( 49.66%) 0.7047* C 13 s( 28.69%)p 2.48( 71.22%)d 0.00( 0.09%) 0.0000 0.5353 -0.0189 -0.0001 0.6700 0.0204 -0.0224 0.0074 -0.5121 -0.0086 -0.0051 -0.0258 0.0047 0.0137 0.0034 30. (1.98142) BD ( 1) C 1- H 20 ( 64.10%) 0.8006* C 1 s( 28.15%)p 2.55( 71.76%)d 0.00( 0.09%) 0.0000 0.5303 0.0142 0.0038 -0.1781 0.0027 0.2138 -0.0012 -0.8001 0.0087 -0.0035 0.0098 -0.0122 0.0020 0.0253 ( 35.90%) 0.5992* H 20 s(100.00%) 1.0000 0.0034 31. (1.97518) BD ( 1) C 2- C 3 ( 52.05%) 0.7214* C 2 s( 32.76%)p 2.05( 67.19%)d 0.00( 0.05%) 0.0000 0.5724 0.0038 0.0003 0.5307 -0.0094 -0.0213 0.0017 -0.6242 -0.0015 -0.0021 -0.0166 -0.0016 0.0095 0.0108 ( 47.95%) 0.6925* C 3 s( 33.69%)p 1.97( 66.24%)d 0.00( 0.07%) 0.0000 0.5804 -0.0038 -0.0025 -0.5359 -0.0156 0.0156 0.0044 0.6121 -0.0070 -0.0016 -0.0203 -0.0010 0.0108 0.0127 32. (1.97627) BD ( 1) C 2- C 7 ( 51.94%) 0.7207* C 2 s( 33.40%)p 1.99( 66.55%)d 0.00( 0.05%) 0.0000 0.5779 0.0033 -0.0003 0.2502 -0.0091 -0.2015 0.0016 0.7498 0.0009 -0.0039 0.0088 -0.0084 0.0036 0.0174 ( 48.06%) 0.6933* C 7 s( 33.58%)p 1.98( 66.35%)d 0.00( 0.07%) 0.0000 0.5795 -0.0041 -0.0025 -0.2848 -0.0180 0.1998 0.0030 -0.7363 0.0028 -0.0043 0.0108 -0.0103 0.0037 0.0209 33. (1.98300) BD ( 1) C 3- C 4 ( 50.47%) 0.7104* C 3 s( 36.34%)p 1.75( 63.59%)d 0.00( 0.06%) 0.0000 0.6027 -0.0125 -0.0005 0.7656 0.0198 -0.1941 0.0011 0.1038 -0.0310 -0.0110 0.0082 -0.0032 0.0194 -0.0082 ( 49.53%) 0.7038* C 4 s( 35.14%)p 1.84( 64.79%)d 0.00( 0.07%) 0.0000 0.5927 -0.0115 0.0000 -0.7648 -0.0099 0.2047 0.0085 -0.1401 -0.0360 -0.0114 0.0031 -0.0020 0.0217 -0.0102 34. (1.63460) BD ( 2) C 3- C 4 ( 46.63%) 0.6829* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0009 -0.0005 0.0001 -0.2210 0.0012 -0.9600 0.0041 -0.1699 0.0007 -0.0166 -0.0063 -0.0121 -0.0104 -0.0040 ( 53.37%) 0.7306* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0007 -0.0002 0.0000 -0.2248 0.0020 -0.9589 0.0085 -0.1711 0.0019 0.0190 0.0007 -0.0121 0.0071 -0.0037 35. (1.98255) BD ( 1) C 3- H 12 ( 63.34%) 0.7959* C 3 s( 29.88%)p 2.34( 70.05%)d 0.00( 0.07%) 0.0000 0.5465 0.0128 0.0023 -0.2760 0.0176 0.1993 -0.0064 -0.7643 0.0088 -0.0048 0.0136 -0.0107 0.0033 0.0203 ( 36.66%) 0.6054* H 12 s(100.00%) 1.0000 0.0020 36. (1.98332) BD ( 1) C 4- C 5 ( 50.07%) 0.7076* C 4 s( 34.29%)p 1.91( 65.64%)d 0.00( 0.07%) 0.0000 0.5855 -0.0080 -0.0006 0.2658 0.0370 -0.1938 -0.0090 0.7394 0.0020 -0.0037 0.0090 -0.0100 0.0031 0.0220 ( 49.93%) 0.7066* C 5 s( 35.21%)p 1.84( 64.72%)d 0.00( 0.07%) 0.0000 0.5933 -0.0081 -0.0008 -0.2352 0.0267 0.1904 -0.0018 -0.7446 -0.0246 -0.0050 0.0132 -0.0103 0.0040 0.0190 37. (1.98164) BD ( 1) C 4- H 11 ( 64.04%) 0.8002* C 4 s( 30.51%)p 2.28( 69.42%)d 0.00( 0.07%) 0.0000 0.5522 0.0152 0.0004 0.5400 -0.0119 -0.0130 0.0001 -0.6341 0.0150 -0.0015 -0.0209 -0.0005 0.0111 0.0106 ( 35.96%) 0.5997* H 11 s(100.00%) 1.0000 0.0018 38. (1.98333) BD ( 1) C 5- C 6 ( 49.92%) 0.7065* C 5 s( 34.99%)p 1.86( 64.94%)d 0.00( 0.07%) 0.0000 0.5915 -0.0079 -0.0008 -0.5009 0.0159 0.0043 -0.0094 0.6302 0.0312 -0.0020 -0.0211 -0.0003 0.0120 0.0095 ( 50.08%) 0.7077* C 6 s( 34.20%)p 1.92( 65.73%)d 0.00( 0.07%) 0.0000 0.5848 -0.0076 -0.0007 0.5248 0.0352 -0.0100 -0.0100 -0.6167 0.0095 -0.0011 -0.0199 -0.0016 0.0099 0.0137 39. (1.98328) BD ( 1) C 5- H 10 ( 63.81%) 0.7988* C 5 s( 29.73%)p 2.36( 70.20%)d 0.00( 0.07%) 0.0000 0.5451 0.0128 0.0013 0.8007 -0.0177 -0.2107 0.0047 0.1270 -0.0030 -0.0118 0.0064 -0.0024 0.0211 -0.0110 ( 36.19%) 0.6016* H 10 s(100.00%) 1.0000 0.0018 40. (1.98273) BD ( 1) C 6- C 7 ( 49.46%) 0.7033* C 6 s( 35.35%)p 1.83( 64.58%)d 0.00( 0.07%) 0.0000 0.5944 -0.0118 -0.0001 -0.7717 -0.0228 0.1987 -0.0003 -0.0969 0.0311 -0.0119 0.0081 -0.0034 0.0204 -0.0088 ( 50.54%) 0.7109* C 7 s( 36.42%)p 1.74( 63.52%)d 0.00( 0.06%) 0.0000 0.6033 -0.0117 -0.0004 0.7598 0.0085 -0.2019 -0.0081 0.1261 0.0340 -0.0107 0.0022 -0.0017 0.0205 -0.0096 41. (1.65776) BD ( 2) C 6- C 7 ( 52.49%) 0.7245* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0002 0.0004 -0.0001 0.2245 -0.0018 0.9582 -0.0086 0.1754 -0.0015 -0.0133 -0.0065 -0.0150 -0.0100 -0.0052 ( 47.51%) 0.6893* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0024 0.0008 -0.0002 0.2236 -0.0007 0.9584 -0.0045 0.1755 -0.0007 0.0208 0.0024 -0.0076 0.0088 -0.0022 42. (1.98187) BD ( 1) C 6- H 9 ( 63.98%) 0.7999* C 6 s( 30.39%)p 2.29( 69.54%)d 0.00( 0.07%) 0.0000 0.5511 0.0151 0.0006 0.2760 -0.0057 -0.2036 0.0044 0.7599 -0.0177 -0.0045 0.0124 -0.0103 0.0034 0.0197 ( 36.02%) 0.6002* H 9 s(100.00%) 1.0000 0.0018 43. (1.98190) BD ( 1) C 7- H 8 ( 63.01%) 0.7938* C 7 s( 29.91%)p 2.34( 70.02%)d 0.00( 0.07%) 0.0000 0.5467 0.0122 0.0022 -0.5386 0.0194 0.0071 -0.0047 0.6401 -0.0030 -0.0012 -0.0222 -0.0005 0.0112 0.0111 ( 36.99%) 0.6082* H 8 s(100.00%) 1.0000 0.0017 44. (1.98287) BD ( 1) C 13- C 14 ( 53.79%) 0.7334* C 13 s( 32.43%)p 2.08( 67.53%)d 0.00( 0.04%) 0.0000 0.5693 -0.0128 -0.0012 -0.5428 -0.0083 0.5999 0.0109 -0.1417 0.0220 -0.0166 0.0046 -0.0084 -0.0022 -0.0079 ( 46.21%) 0.6798* C 14 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0000 0.5181 -0.0185 0.0021 0.5350 0.0053 -0.6565 -0.0194 0.1131 0.0084 -0.0223 0.0042 -0.0052 -0.0036 -0.0130 45. (1.98230) BD ( 1) C 13- H 18 ( 64.84%) 0.8052* C 13 s( 27.72%)p 2.60( 72.19%)d 0.00( 0.09%) 0.0000 0.5265 0.0043 0.0013 0.1996 -0.0173 -0.1267 0.0070 0.8159 0.0021 -0.0036 0.0128 -0.0095 0.0031 0.0243 ( 35.16%) 0.5930* H 18 s(100.00%) 1.0000 0.0042 46. (1.87803) BD ( 1) C 13-Br 19 ( 47.41%) 0.6885* C 13 s( 11.28%)p 7.85( 88.56%)d 0.01( 0.16%) 0.0000 0.3333 0.0410 -0.0002 -0.4620 -0.0007 -0.7876 0.0213 -0.2242 0.0345 0.0143 0.0054 0.0266 -0.0230 -0.0106 ( 52.59%) 0.7252*Br 19 s( 8.63%)p10.53( 90.89%)d 0.06( 0.48%) 0.0000 0.0000 0.0000 -0.2922 0.0310 0.0002 -0.0003 -0.0001 0.0000 0.0000 0.4439 0.0126 0.0000 0.0000 0.8108 0.0345 0.0000 0.0000 0.2296 0.0177 0.0000 0.0484 0.0000 0.0090 0.0000 0.0271 0.0000 -0.0295 0.0000 -0.0280 47. (1.98224) BD ( 1) C 14- H 15 ( 63.94%) 0.7996* C 14 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.08%) 0.0000 0.4949 0.0028 -0.0006 -0.7203 -0.0006 -0.1166 0.0163 0.4705 -0.0124 0.0076 -0.0230 -0.0065 0.0135 -0.0002 ( 36.06%) 0.6005* H 15 s(100.00%) 1.0000 0.0006 48. (1.96868) BD ( 1) C 14- H 16 ( 63.32%) 0.7958* C 14 s( 24.04%)p 3.16( 75.87%)d 0.00( 0.09%) 0.0000 0.4903 0.0048 -0.0006 0.3819 -0.0194 0.7406 0.0075 0.2527 -0.0052 0.0207 0.0093 0.0127 -0.0086 -0.0116 ( 36.68%) 0.6056* H 16 s(100.00%) 1.0000 0.0011 49. (1.98871) BD ( 1) C 14- H 17 ( 63.13%) 0.7945* C 14 s( 24.60%)p 3.06( 75.32%)d 0.00( 0.08%) 0.0000 0.4959 0.0054 -0.0005 -0.2172 -0.0159 0.0691 0.0165 -0.8370 0.0099 -0.0015 0.0092 -0.0006 0.0001 0.0275 ( 36.87%) 0.6072* H 17 s(100.00%) 1.0000 0.0010 ---------------- non-Lewis ---------------------------------------------------- 50. (0.82110) LV ( 1) C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0009 -0.0002 0.0001 -0.2253 0.0018 -0.9585 0.0078 -0.1733 0.0014 0.0186 0.0045 0.0027 0.0100 0.0011 51. (0.01980) BD*( 1) C 1- C 2 ( 50.53%) 0.7109* C 1 s( 37.58%)p 1.66( 62.35%)d 0.00( 0.07%) 0.0000 0.6129 -0.0141 -0.0032 0.7275 0.0144 -0.2502 0.0001 0.1771 -0.0086 -0.0138 0.0093 -0.0043 0.0178 -0.0100 ( 49.47%) -0.7033* C 2 s( 33.77%)p 1.96( 66.18%)d 0.00( 0.06%) 0.0000 0.5811 -0.0081 -0.0001 -0.7749 -0.0002 0.2086 0.0003 -0.1332 -0.0034 -0.0108 0.0065 -0.0029 0.0176 -0.0084 52. (0.21175) BD*( 2) C 1- C 2 ( 63.38%) 0.7961* C 1 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 0.0019 0.0092 -0.0005 -0.2795 0.0052 -0.9411 -0.0010 -0.1879 -0.0038 -0.0209 -0.0075 -0.0075 -0.0154 -0.0043 ( 36.62%) -0.6052* C 2 s( 0.01%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0000 -0.0078 -0.0015 -0.0001 -0.2336 -0.0010 -0.9567 -0.0040 -0.1731 -0.0012 0.0078 0.0027 0.0022 0.0053 0.0012 53. (0.01837) BD*( 1) C 1- C 13 ( 49.66%) 0.7047* C 1 s( 34.24%)p 1.92( 65.69%)d 0.00( 0.07%) 0.0000 0.5851 -0.0045 -0.0010 -0.5999 -0.0061 0.0714 0.0085 0.5402 -0.0051 -0.0022 -0.0224 -0.0002 0.0134 0.0052 ( 50.34%) -0.7095* C 13 s( 28.69%)p 2.48( 71.22%)d 0.00( 0.09%) 0.0000 0.5353 -0.0189 -0.0001 0.6700 0.0204 -0.0224 0.0074 -0.5121 -0.0086 -0.0051 -0.0258 0.0047 0.0137 0.0034 54. (0.01301) BD*( 1) C 1- H 20 ( 35.90%) 0.5992* C 1 s( 28.15%)p 2.55( 71.76%)d 0.00( 0.09%) 0.0000 -0.5303 -0.0142 -0.0038 0.1781 -0.0027 -0.2138 0.0012 0.8001 -0.0087 0.0035 -0.0098 0.0122 -0.0020 -0.0253 ( 64.10%) -0.8006* H 20 s(100.00%) -1.0000 -0.0034 55. (0.02169) BD*( 1) C 2- C 3 ( 47.95%) 0.6925* C 2 s( 32.76%)p 2.05( 67.19%)d 0.00( 0.05%) 0.0000 -0.5724 -0.0038 -0.0003 -0.5307 0.0094 0.0213 -0.0017 0.6242 0.0015 0.0021 0.0166 0.0016 -0.0095 -0.0108 ( 52.05%) -0.7214* C 3 s( 33.69%)p 1.97( 66.24%)d 0.00( 0.07%) 0.0000 -0.5804 0.0038 0.0025 0.5359 0.0156 -0.0156 -0.0044 -0.6121 0.0070 0.0016 0.0203 0.0010 -0.0108 -0.0127 56. (0.02533) BD*( 1) C 2- C 7 ( 48.06%) 0.6933* C 2 s( 33.40%)p 1.99( 66.55%)d 0.00( 0.05%) 0.0000 -0.5779 -0.0033 0.0003 -0.2502 0.0091 0.2015 -0.0016 -0.7498 -0.0009 0.0039 -0.0088 0.0084 -0.0036 -0.0174 ( 51.94%) -0.7207* C 7 s( 33.58%)p 1.98( 66.35%)d 0.00( 0.07%) 0.0000 -0.5795 0.0041 0.0025 0.2848 0.0180 -0.1998 -0.0030 0.7363 -0.0028 0.0043 -0.0108 0.0103 -0.0037 -0.0209 57. (0.01162) BD*( 1) C 3- C 4 ( 49.53%) 0.7038* C 3 s( 36.34%)p 1.75( 63.59%)d 0.00( 0.06%) 0.0000 0.6027 -0.0125 -0.0005 0.7656 0.0198 -0.1941 0.0011 0.1038 -0.0310 -0.0110 0.0082 -0.0032 0.0194 -0.0082 ( 50.47%) -0.7104* C 4 s( 35.14%)p 1.84( 64.79%)d 0.00( 0.07%) 0.0000 0.5927 -0.0115 0.0000 -0.7648 -0.0099 0.2047 0.0085 -0.1401 -0.0360 -0.0114 0.0031 -0.0020 0.0217 -0.0102 58. (0.20440) BD*( 2) C 3- C 4 ( 53.37%) 0.7306* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0009 -0.0005 0.0001 -0.2210 0.0012 -0.9600 0.0041 -0.1699 0.0007 -0.0166 -0.0063 -0.0121 -0.0104 -0.0040 ( 46.63%) -0.6829* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0007 -0.0002 0.0000 -0.2248 0.0020 -0.9589 0.0085 -0.1711 0.0019 0.0190 0.0007 -0.0121 0.0071 -0.0037 59. (0.01093) BD*( 1) C 3- H 12 ( 36.66%) 0.6054* C 3 s( 29.88%)p 2.34( 70.05%)d 0.00( 0.07%) 0.0000 -0.5465 -0.0128 -0.0023 0.2760 -0.0176 -0.1993 0.0064 0.7643 -0.0088 0.0048 -0.0136 0.0107 -0.0033 -0.0203 ( 63.34%) -0.7959* H 12 s(100.00%) -1.0000 -0.0020 60. (0.01367) BD*( 1) C 4- C 5 ( 49.93%) 0.7066* C 4 s( 34.29%)p 1.91( 65.64%)d 0.00( 0.07%) 0.0000 -0.5855 0.0080 0.0006 -0.2658 -0.0370 0.1938 0.0090 -0.7394 -0.0020 0.0037 -0.0090 0.0100 -0.0031 -0.0220 ( 50.07%) -0.7076* C 5 s( 35.21%)p 1.84( 64.72%)d 0.00( 0.07%) 0.0000 -0.5933 0.0081 0.0008 0.2352 -0.0267 -0.1904 0.0018 0.7446 0.0246 0.0050 -0.0132 0.0103 -0.0040 -0.0190 61. (0.01145) BD*( 1) C 4- H 11 ( 35.96%) 0.5997* C 4 s( 30.51%)p 2.28( 69.42%)d 0.00( 0.07%) 0.0000 -0.5522 -0.0152 -0.0004 -0.5400 0.0119 0.0130 -0.0001 0.6341 -0.0150 0.0015 0.0209 0.0005 -0.0111 -0.0106 ( 64.04%) -0.8002* H 11 s(100.00%) -1.0000 -0.0018 62. (0.01386) BD*( 1) C 5- C 6 ( 50.08%) 0.7077* C 5 s( 34.99%)p 1.86( 64.94%)d 0.00( 0.07%) 0.0000 0.5915 -0.0079 -0.0008 -0.5009 0.0159 0.0043 -0.0094 0.6302 0.0312 -0.0020 -0.0211 -0.0003 0.0120 0.0095 ( 49.92%) -0.7065* C 6 s( 34.20%)p 1.92( 65.73%)d 0.00( 0.07%) 0.0000 0.5848 -0.0076 -0.0007 0.5248 0.0352 -0.0100 -0.0100 -0.6167 0.0095 -0.0011 -0.0199 -0.0016 0.0099 0.0137 63. (0.01007) BD*( 1) C 5- H 10 ( 36.19%) 0.6016* C 5 s( 29.73%)p 2.36( 70.20%)d 0.00( 0.07%) 0.0000 -0.5451 -0.0128 -0.0013 -0.8007 0.0177 0.2107 -0.0047 -0.1270 0.0030 0.0118 -0.0064 0.0024 -0.0211 0.0110 ( 63.81%) -0.7988* H 10 s(100.00%) -1.0000 -0.0018 64. (0.01164) BD*( 1) C 6- C 7 ( 50.54%) 0.7109* C 6 s( 35.35%)p 1.83( 64.58%)d 0.00( 0.07%) 0.0000 -0.5944 0.0118 0.0001 0.7717 0.0228 -0.1987 0.0003 0.0969 -0.0311 0.0119 -0.0081 0.0034 -0.0204 0.0088 ( 49.46%) -0.7033* C 7 s( 36.42%)p 1.74( 63.52%)d 0.00( 0.06%) 0.0000 -0.6033 0.0117 0.0004 -0.7598 -0.0085 0.2019 0.0081 -0.1261 -0.0340 0.0107 -0.0022 0.0017 -0.0205 0.0096 65. (0.19521) BD*( 2) C 6- C 7 ( 47.51%) 0.6893* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0002 -0.0004 0.0001 -0.2245 0.0018 -0.9582 0.0086 -0.1754 0.0015 0.0133 0.0065 0.0150 0.0100 0.0052 ( 52.49%) -0.7245* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0024 -0.0008 0.0002 -0.2236 0.0007 -0.9584 0.0045 -0.1755 0.0007 -0.0208 -0.0024 0.0076 -0.0088 0.0022 66. (0.01129) BD*( 1) C 6- H 9 ( 36.02%) 0.6002* C 6 s( 30.39%)p 2.29( 69.54%)d 0.00( 0.07%) 0.0000 -0.5511 -0.0151 -0.0006 -0.2760 0.0057 0.2036 -0.0044 -0.7599 0.0177 0.0045 -0.0124 0.0103 -0.0034 -0.0197 ( 63.98%) -0.7999* H 9 s(100.00%) -1.0000 -0.0018 67. (0.01163) BD*( 1) C 7- H 8 ( 36.99%) 0.6082* C 7 s( 29.91%)p 2.34( 70.02%)d 0.00( 0.07%) 0.0000 -0.5467 -0.0122 -0.0022 0.5386 -0.0194 -0.0071 0.0047 -0.6401 0.0030 0.0012 0.0222 0.0005 -0.0112 -0.0111 ( 63.01%) -0.7938* H 8 s(100.00%) -1.0000 -0.0017 68. (0.01316) BD*( 1) C 13- C 14 ( 46.21%) 0.6798* C 13 s( 32.43%)p 2.08( 67.53%)d 0.00( 0.04%) 0.0000 0.5693 -0.0128 -0.0012 -0.5428 -0.0083 0.5999 0.0109 -0.1417 0.0220 -0.0166 0.0046 -0.0084 -0.0022 -0.0079 ( 53.79%) -0.7334* C 14 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0000 0.5181 -0.0185 0.0021 0.5350 0.0053 -0.6565 -0.0194 0.1131 0.0084 -0.0223 0.0042 -0.0052 -0.0036 -0.0130 69. (0.01974) BD*( 1) C 13- H 18 ( 35.16%) 0.5930* C 13 s( 27.72%)p 2.60( 72.19%)d 0.00( 0.09%) 0.0000 -0.5265 -0.0043 -0.0013 -0.1996 0.0173 0.1267 -0.0070 -0.8159 -0.0021 0.0036 -0.0128 0.0095 -0.0031 -0.0243 ( 64.84%) -0.8052* H 18 s(100.00%) -1.0000 -0.0042 70. (0.05453) BD*( 1) C 13-Br 19 ( 52.59%) 0.7252* C 13 s( 11.28%)p 7.85( 88.56%)d 0.01( 0.16%) 0.0000 0.3333 0.0410 -0.0002 -0.4620 -0.0007 -0.7876 0.0213 -0.2242 0.0345 0.0143 0.0054 0.0266 -0.0230 -0.0106 ( 47.41%) -0.6885*Br 19 s( 8.63%)p10.53( 90.89%)d 0.06( 0.48%) 0.0000 0.0000 0.0000 -0.2922 0.0310 0.0002 -0.0003 -0.0001 0.0000 0.0000 0.4439 0.0126 0.0000 0.0000 0.8108 0.0345 0.0000 0.0000 0.2296 0.0177 0.0000 0.0484 0.0000 0.0090 0.0000 0.0271 0.0000 -0.0295 0.0000 -0.0280 71. (0.00441) BD*( 1) C 14- H 15 ( 36.06%) 0.6005* C 14 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.08%) 0.0000 -0.4949 -0.0028 0.0006 0.7203 0.0006 0.1166 -0.0163 -0.4705 0.0124 -0.0076 0.0230 0.0065 -0.0135 0.0002 ( 63.94%) -0.7996* H 15 s(100.00%) -1.0000 -0.0006 72. (0.00806) BD*( 1) C 14- H 16 ( 36.68%) 0.6056* C 14 s( 24.04%)p 3.16( 75.87%)d 0.00( 0.09%) 0.0000 -0.4903 -0.0048 0.0006 -0.3819 0.0194 -0.7406 -0.0075 -0.2527 0.0052 -0.0207 -0.0093 -0.0127 0.0086 0.0116 ( 63.32%) -0.7958* H 16 s(100.00%) -1.0000 -0.0011 73. (0.00583) BD*( 1) C 14- H 17 ( 36.87%) 0.6072* C 14 s( 24.60%)p 3.06( 75.32%)d 0.00( 0.08%) 0.0000 -0.4959 -0.0054 0.0005 0.2172 0.0159 -0.0691 -0.0165 0.8370 -0.0099 0.0015 -0.0092 0.0006 -0.0001 -0.0275 ( 63.13%) -0.7945* H 17 s(100.00%) -1.0000 -0.0010 74. (0.00550) RY ( 1) C 1 s( 3.44%)p26.03( 89.62%)d 2.02( 6.94%) 0.0000 0.0045 0.1855 -0.0047 0.0042 0.0465 -0.0073 -0.2579 0.0222 0.9094 0.0151 0.1517 -0.0765 -0.0868 0.1810 75. (0.00334) RY ( 2) C 1 s( 6.90%)p13.11( 90.48%)d 0.38( 2.62%) 0.0000 -0.0027 0.2624 0.0127 0.0004 0.5347 -0.0001 0.7743 0.0031 0.1393 0.1316 0.0304 0.0870 -0.0160 -0.0102 76. (0.00251) RY ( 3) C 1 s( 0.19%)p99.99( 92.33%)d39.47( 7.48%) 0.0000 0.0041 0.0432 -0.0031 0.0083 -0.7874 -0.0030 0.5181 -0.0030 0.1864 -0.1919 0.1326 0.0226 -0.0267 -0.1384 77. (0.00114) RY ( 4) C 1 s( 5.07%)p 0.33( 1.69%)d18.40( 93.25%) 0.0000 -0.0076 0.2188 -0.0525 0.0110 0.1108 0.0202 -0.0015 0.0085 -0.0632 -0.8313 -0.2777 0.1262 -0.2394 0.3017 78. (0.00084) RY ( 5) C 1 s( 80.91%)p 0.12( 9.60%)d 0.12( 9.49%) 0.0000 0.0059 0.8885 -0.1402 0.0144 -0.1847 -0.0021 -0.1688 0.0088 -0.1818 0.2419 -0.1651 -0.0318 0.0702 -0.0567 79. (0.00009) RY ( 6) C 1 s( 25.90%)p 0.17( 4.51%)d 2.69( 69.59%) 80. (0.00005) RY ( 7) C 1 s( 0.73%)p 2.74( 2.01%)d99.99( 97.26%) 81. (0.00003) RY ( 8) C 1 s( 22.94%)p 0.21( 4.92%)d 3.14( 72.14%) 82. (0.00001) RY ( 9) C 1 s( 14.77%)p 0.07( 1.01%)d 5.70( 84.22%) 83. (0.00001) RY (10) C 1 s( 39.17%)p 0.11( 4.12%)d 1.45( 56.72%) 84. (0.00599) RY ( 1) C 2 s( 0.20%)p99.99( 95.30%)d22.54( 4.50%) 0.0000 -0.0043 0.0442 0.0051 -0.0094 -0.6142 0.0017 -0.0208 0.0010 0.7584 0.0385 -0.2020 0.0450 -0.0071 0.0260 85. (0.00467) RY ( 2) C 2 s( 2.32%)p39.46( 91.72%)d 2.56( 5.95%) 0.0000 -0.0093 0.1517 -0.0119 -0.0100 -0.7130 0.0032 0.2544 -0.0020 -0.5865 0.0707 0.0079 -0.0393 -0.1148 0.1994 86. (0.00065) RY ( 3) C 2 s( 0.28%)p17.12( 4.84%)d99.99( 94.88%) 0.0000 0.0001 0.0532 -0.0005 -0.0014 0.0529 -0.0028 0.2088 -0.0003 0.0444 0.1755 -0.2009 -0.8898 -0.1013 -0.2750 87. (0.00058) RY ( 4) C 2 s( 4.20%)p21.34( 89.70%)d 1.45( 6.10%) 0.0000 0.0009 0.2049 -0.0049 -0.0039 0.2270 -0.0037 0.9025 -0.0003 0.1757 -0.0849 -0.0363 0.2103 -0.0052 0.0908 88. (0.00029) RY ( 5) C 2 s( 57.94%)p 0.13( 7.51%)d 0.60( 34.54%) 0.0000 0.0036 0.7452 0.1550 -0.0112 0.1138 -0.0016 -0.2417 -0.0064 0.0597 -0.3464 0.0246 -0.0879 -0.4239 0.1935 89. (0.00026) RY ( 6) C 2 s( 18.53%)p 0.09( 1.58%)d 4.31( 79.89%) 0.0000 0.0036 0.4244 0.0717 -0.0031 0.0799 0.0096 -0.0642 -0.0031 0.0723 0.7900 0.2962 0.0380 0.2629 0.1281 90. (0.00015) RY ( 7) C 2 s( 51.13%)p 0.04( 2.06%)d 0.92( 46.81%) 0.0000 -0.0024 -0.4009 0.5921 -0.0039 0.0348 0.0031 0.0697 -0.0106 0.1201 0.0399 0.3056 -0.1975 -0.2344 0.5283 91. (0.00008) RY ( 8) C 2 s( 28.55%)p 0.13( 3.75%)d 2.37( 67.69%) 92. (0.00002) RY ( 9) C 2 s( 34.46%)p 0.10( 3.42%)d 1.80( 62.12%) 93. (0.00000) RY (10) C 2 s( 2.44%)p 0.09( 0.22%)d39.86( 97.34%) 94. (0.00481) RY ( 1) C 3 s( 0.27%)p99.99( 92.89%)d25.15( 6.84%) 0.0000 0.0071 0.0503 -0.0116 0.0111 0.4864 -0.0080 -0.2673 0.0302 0.7872 0.0177 0.1610 -0.0777 -0.0904 0.1672 95. (0.00227) RY ( 2) C 3 s( 1.32%)p72.30( 95.23%)d 2.62( 3.45%) 0.0000 -0.0184 0.1016 -0.0501 -0.0223 0.8155 0.0034 -0.1060 0.0083 -0.5248 0.0696 -0.1626 0.0259 -0.0293 0.0412 96. (0.00076) RY ( 3) C 3 s( 0.00%)p 1.00( 29.32%)d 2.41( 70.68%) 0.0000 -0.0001 0.0060 -0.0017 -0.0022 -0.1480 -0.0130 -0.5130 -0.0027 -0.0890 0.7093 0.0594 -0.3191 0.3004 -0.0902 97. (0.00029) RY ( 4) C 3 s( 0.01%)p 1.00( 59.83%)d 0.67( 40.16%) 0.0000 0.0002 0.0095 0.0002 -0.0031 0.1729 -0.0107 0.7415 -0.0016 0.1360 0.5176 0.1546 0.1333 0.2977 0.0585 98. (0.00018) RY ( 5) C 3 s( 86.49%)p 0.03( 2.87%)d 0.12( 10.64%) 0.0000 0.0084 0.9010 -0.2301 0.0212 -0.1533 -0.0059 0.0299 0.0043 0.0614 0.1046 -0.2536 0.0538 -0.1357 0.0993 99. (0.00008) RY ( 6) C 3 s( 18.40%)p 0.11( 2.01%)d 4.33( 79.60%) 100. (0.00003) RY ( 7) C 3 s( 72.31%)p 0.03( 2.27%)d 0.35( 25.42%) 101. (0.00001) RY ( 8) C 3 s( 19.67%)p 0.20( 3.96%)d 3.88( 76.37%) 102. (0.00000) RY ( 9) C 3 s( 0.58%)p12.52( 7.32%)d99.99( 92.10%) 103. (0.00000) RY (10) C 3 s( 1.03%)p 4.34( 4.48%)d91.53( 94.48%) 104. (0.00487) RY ( 1) C 4 s( 0.03%)p99.99( 92.88%)d99.99( 7.09%) 0.0000 0.0133 -0.0061 0.0107 -0.0247 -0.5952 0.0010 0.0062 0.0287 0.7570 0.0458 -0.2529 0.0455 0.0105 0.0513 105. (0.00253) RY ( 2) C 4 s( 0.19%)p99.99( 98.89%)d 4.82( 0.92%) 0.0000 0.0003 0.0432 0.0067 -0.0307 0.7479 0.0120 -0.2746 -0.0255 0.5936 -0.0167 -0.0044 0.0206 0.0455 -0.0801 106. (0.00036) RY ( 3) C 4 s( 0.11%)p41.99( 4.51%)d99.99( 95.38%) 0.0000 0.0000 0.0320 -0.0072 0.0009 -0.0501 0.0055 -0.2025 0.0016 -0.0399 0.6186 0.2568 0.5392 0.4249 0.1843 107. (0.00030) RY ( 4) C 4 s( 0.02%)p99.99( 85.26%)d99.99( 14.72%) 0.0000 0.0001 0.0130 0.0039 0.0003 0.2043 0.0024 0.8875 0.0006 0.1523 -0.0732 0.0719 0.3485 0.0293 0.1198 108. (0.00016) RY ( 5) C 4 s( 60.86%)p 0.00( 0.15%)d 0.64( 38.99%) 0.0000 0.0034 0.7727 -0.1075 -0.0258 0.0252 0.0059 -0.0130 0.0003 0.0064 0.1402 0.0271 -0.1297 -0.3320 0.4924 109. (0.00010) RY ( 6) C 4 s( 37.94%)p 0.03( 1.08%)d 1.61( 60.98%) 110. (0.00004) RY ( 7) C 4 s( 97.00%)p 0.00( 0.09%)d 0.03( 2.91%) 111. (0.00000) RY ( 8) C 4 s( 1.39%)p 4.68( 6.52%)d66.11( 92.09%) 112. (0.00000) RY ( 9) C 4 s( 0.60%)p14.91( 8.97%)d99.99( 90.43%) 113. (0.00000) RY (10) C 4 s( 1.91%)p 0.97( 1.85%)d50.25( 96.24%) 114. (0.00476) RY ( 1) C 5 s( 0.36%)p99.99( 91.85%)d21.58( 7.79%) 0.0000 -0.0142 0.0552 -0.0191 0.0359 0.9158 -0.0096 -0.2408 0.0056 0.1431 0.0849 -0.0899 -0.0163 -0.1379 0.2082 115. (0.00207) RY ( 2) C 5 s( 0.00%)p 1.00( 98.77%)d 0.01( 1.23%) 0.0000 -0.0002 0.0049 -0.0019 -0.0073 0.1859 -0.0048 0.1348 0.0363 -0.9662 0.0082 -0.0999 0.0307 0.0234 -0.0276 116. (0.00055) RY ( 3) C 5 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 -0.0010 0.0012 0.0002 0.0065 0.0006 0.0285 0.0000 0.0067 -0.2157 0.1851 0.9092 0.0797 0.2920 117. (0.00020) RY ( 4) C 5 s( 0.00%)p 1.00( 85.58%)d 0.17( 14.42%) 0.0000 0.0001 0.0035 0.0022 -0.0003 0.2085 -0.0007 0.8863 -0.0002 0.1635 -0.3190 -0.0765 -0.0653 -0.1772 -0.0305 118. (0.00014) RY ( 5) C 5 s( 0.36%)p 3.67( 1.31%)d99.99( 98.34%) 0.0000 0.0006 0.0566 -0.0187 0.0048 -0.0240 0.0043 -0.0109 -0.0304 0.1068 0.0800 -0.8930 0.2656 0.2052 -0.2585 119. (0.00010) RY ( 6) C 5 s( 95.18%)p 0.00( 0.09%)d 0.05( 4.73%) 0.0000 0.0065 0.8592 -0.4622 -0.0174 -0.0222 0.0042 0.0045 -0.0012 -0.0052 0.0221 0.1104 0.0440 -0.0723 -0.1657 120. (0.00003) RY ( 7) C 5 s( 96.06%)p 0.00( 0.33%)d 0.04( 3.61%) 121. (0.00000) RY ( 8) C 5 s( 1.89%)p 3.73( 7.06%)d48.14( 91.05%) 122. (0.00000) RY ( 9) C 5 s( 1.66%)p 6.25( 10.38%)d52.99( 87.96%) 123. (0.00000) RY (10) C 5 s( 4.56%)p 1.04( 4.75%)d19.91( 90.70%) 124. (0.00497) RY ( 1) C 6 s( 0.04%)p99.99( 93.05%)d99.99( 6.90%) 0.0000 0.0135 -0.0119 0.0103 -0.0131 -0.2686 0.0095 0.2279 -0.0342 -0.8972 0.0064 0.1700 -0.0783 -0.0854 0.1632 125. (0.00255) RY ( 2) C 6 s( 0.27%)p99.99( 98.78%)d 3.55( 0.95%) 0.0000 0.0006 0.0515 0.0055 -0.0382 0.9265 0.0061 -0.1565 0.0148 -0.3212 -0.0261 0.0603 -0.0003 0.0305 -0.0653 126. (0.00038) RY ( 3) C 6 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 0.0000 0.0001 0.0032 -0.0003 -0.0016 0.0168 -0.0069 0.0699 -0.0014 0.0130 -0.8287 -0.0619 0.4194 -0.3359 0.1239 127. (0.00030) RY ( 4) C 6 s( 0.01%)p 1.00( 89.46%)d 0.12( 10.53%) 0.0000 0.0000 0.0082 -0.0028 -0.0009 -0.2110 -0.0016 -0.9066 -0.0004 -0.1681 0.0401 0.0717 0.2878 0.0779 0.0982 128. (0.00018) RY ( 5) C 6 s( 73.00%)p 0.00( 0.08%)d 0.37( 26.92%) 0.0000 0.0038 0.8442 -0.1312 -0.0217 0.0099 0.0067 0.0082 -0.0107 0.0028 0.1599 -0.3229 0.0108 -0.1931 0.3194 129. (0.00010) RY ( 6) C 6 s( 25.84%)p 0.05( 1.23%)d 2.82( 72.93%) 0.0000 0.0029 0.5036 -0.0694 0.0212 -0.1008 -0.0016 0.0143 -0.0192 0.0339 -0.2032 0.6221 -0.0204 0.1736 -0.5200 130. (0.00004) RY ( 7) C 6 s( 96.51%)p 0.00( 0.12%)d 0.03( 3.36%) 131. (0.00000) RY ( 8) C 6 s( 1.46%)p 4.34( 6.36%)d62.93( 92.17%) 132. (0.00000) RY ( 9) C 6 s( 0.88%)p 8.28( 7.32%)d99.99( 91.80%) 133. (0.00000) RY (10) C 6 s( 2.04%)p 1.60( 3.26%)d46.44( 94.71%) 134. (0.00428) RY ( 1) C 7 s( 0.19%)p99.99( 92.03%)d41.14( 7.78%) 0.0000 0.0090 0.0420 -0.0066 0.0216 0.6757 -0.0008 -0.0443 -0.0244 -0.6788 0.0460 -0.2662 0.0482 0.0124 0.0480 135. (0.00224) RY ( 2) C 7 s( 1.34%)p71.51( 96.01%)d 1.97( 2.64%) 0.0000 -0.0179 0.1033 -0.0493 -0.0160 0.6661 0.0066 -0.2681 -0.0172 0.6663 0.0280 0.0686 -0.0344 -0.0835 0.1131 136. (0.00075) RY ( 3) C 7 s( 0.01%)p99.99( 41.24%)d99.99( 58.75%) 0.0000 0.0008 0.0100 0.0017 0.0024 0.1444 0.0117 0.6164 0.0016 0.1074 -0.4564 -0.2131 -0.4451 -0.3289 -0.1657 137. (0.00031) RY ( 4) C 7 s( 0.23%)p99.99( 50.06%)d99.99( 49.71%) 0.0000 0.0006 0.0482 -0.0040 -0.0024 0.1544 -0.0112 0.6804 -0.0031 0.1167 0.5991 0.1280 0.0894 0.3367 0.0201 138. (0.00017) RY ( 5) C 7 s( 92.20%)p 0.03( 2.33%)d 0.06( 5.47%) 0.0000 0.0078 0.9343 -0.2214 0.0188 -0.1209 -0.0049 0.0076 -0.0003 -0.0907 0.0429 0.0920 -0.0317 -0.1746 0.1136 139. (0.00008) RY ( 6) C 7 s( 14.05%)p 0.14( 1.93%)d 5.98( 84.02%) 140. (0.00003) RY ( 7) C 7 s( 65.32%)p 0.05( 3.02%)d 0.48( 31.66%) 141. (0.00001) RY ( 8) C 7 s( 25.05%)p 0.20( 4.90%)d 2.80( 70.04%) 142. (0.00001) RY ( 9) C 7 s( 0.01%)p 1.00( 8.63%)d10.59( 91.36%) 143. (0.00000) RY (10) C 7 s( 1.67%)p 0.01( 0.01%)d58.70( 98.31%) 144. (0.00083) RY ( 1) H 8 s(100.00%) -0.0017 1.0000 145. (0.00061) RY ( 1) H 9 s(100.00%) -0.0018 1.0000 146. (0.00061) RY ( 1) H 10 s(100.00%) -0.0018 1.0000 147. (0.00061) RY ( 1) H 11 s(100.00%) -0.0018 1.0000 148. (0.00086) RY ( 1) H 12 s(100.00%) -0.0020 1.0000 149. (0.00544) RY ( 1) C 13 s( 0.08%)p99.99( 95.21%)d59.02( 4.71%) 0.0000 0.0007 0.0242 0.0145 0.0058 0.6676 0.0087 -0.4314 0.0181 0.5656 0.0796 0.0643 0.1206 0.1296 -0.0727 150. (0.00327) RY ( 2) C 13 s( 0.04%)p99.99( 82.42%)d99.99( 17.54%) 0.0000 0.0167 0.0117 -0.0031 -0.0332 0.6163 -0.0108 0.1029 0.0105 -0.6576 0.2344 -0.0391 -0.2998 0.1272 -0.1136 151. (0.00247) RY ( 3) C 13 s( 4.24%)p18.06( 76.52%)d 4.54( 19.24%) 0.0000 -0.0197 0.2049 0.0019 0.0302 0.2233 0.0311 0.7716 0.0172 0.3431 0.1240 -0.0854 0.0358 -0.3288 -0.2458 152. (0.00088) RY ( 4) C 13 s( 45.48%)p 0.04( 1.62%)d 1.16( 52.90%) 0.0000 0.0040 0.6743 -0.0067 0.0201 -0.1041 0.0329 -0.0520 -0.0256 0.0237 0.4222 0.4308 -0.1325 0.0012 0.3842 153. (0.00048) RY ( 5) C 13 s( 0.32%)p44.90( 14.49%)d99.99( 85.19%) 0.0000 -0.0101 0.0555 -0.0070 -0.0082 -0.1422 -0.0138 0.2582 -0.0023 0.2402 0.0044 -0.1383 -0.3157 0.8529 -0.0756 154. (0.00032) RY ( 6) C 13 s( 1.98%)p 3.11( 6.15%)d46.45( 91.87%) 0.0000 0.0093 0.1367 0.0318 -0.0044 -0.1715 0.0228 -0.1582 0.0176 -0.0791 0.6085 -0.5715 0.4262 0.0791 -0.1841 155. (0.00022) RY ( 7) C 13 s( 1.12%)p14.19( 15.90%)d74.02( 82.98%) 0.0000 0.0082 -0.0142 0.1046 0.0148 -0.2189 -0.0099 -0.2916 -0.0038 0.1604 0.2041 -0.0473 -0.6795 -0.2950 -0.4869 156. (0.00005) RY ( 8) C 13 s( 46.36%)p 0.09( 4.01%)d 1.07( 49.63%) 157. (0.00002) RY ( 9) C 13 s( 20.19%)p 0.13( 2.65%)d 3.82( 77.16%) 158. (0.00001) RY (10) C 13 s( 80.07%)p 0.02( 1.52%)d 0.23( 18.40%) 159. (0.00330) RY ( 1) C 14 s( 2.78%)p34.06( 94.57%)d 0.96( 2.66%) 0.0000 -0.0037 0.1661 0.0131 -0.0003 -0.0588 -0.0003 0.2883 0.0210 0.9267 -0.0513 0.0955 -0.0737 0.0152 0.0957 160. (0.00233) RY ( 2) C 14 s( 0.11%)p99.99( 94.95%)d45.06( 4.94%) 0.0000 -0.0058 0.0296 0.0136 -0.0186 -0.7756 -0.0070 -0.5769 0.0060 0.1211 0.0623 0.0875 -0.0394 -0.1895 -0.0201 161. (0.00029) RY ( 3) C 14 s( 55.95%)p 0.20( 11.18%)d 0.59( 32.87%) 0.0000 -0.0017 0.7397 0.1110 0.0165 -0.2230 -0.0031 0.1251 0.0029 -0.2148 -0.4270 -0.0831 -0.0984 0.3600 -0.0125 162. (0.00018) RY ( 4) C 14 s( 7.89%)p 9.70( 76.51%)d 1.98( 15.60%) 0.0000 0.0147 0.1177 0.2546 -0.0164 0.4885 0.0291 -0.6789 -0.0107 0.2535 -0.2386 -0.2363 0.1357 0.0651 -0.1435 163. (0.00004) RY ( 5) C 14 s( 14.56%)p 0.41( 5.96%)d 5.46( 79.48%) 164. (0.00003) RY ( 6) C 14 s( 15.59%)p 0.47( 7.31%)d 4.95( 77.10%) 165. (0.00001) RY ( 7) C 14 s( 17.41%)p 0.01( 0.13%)d 4.74( 82.45%) 166. (0.00000) RY ( 8) C 14 s( 17.60%)p 0.09( 1.66%)d 4.59( 80.74%) 167. (0.00000) RY ( 9) C 14 s( 9.80%)p 0.07( 0.64%)d 9.14( 89.56%) 168. (0.00000) RY (10) C 14 s( 58.31%)p 0.13( 7.42%)d 0.59( 34.27%) 169. (0.00068) RY ( 1) H 15 s(100.00%) -0.0006 1.0000 170. (0.00075) RY ( 1) H 16 s(100.00%) -0.0011 1.0000 171. (0.00089) RY ( 1) H 17 s(100.00%) -0.0010 1.0000 172. (0.00142) RY ( 1) H 18 s(100.00%) -0.0042 1.0000 173. (0.00178) RY ( 1)Br 19 s( 5.46%)p 6.11( 33.38%)d11.19( 61.16%) 0.0000 0.0000 0.0000 0.0083 0.2333 0.0069 0.0092 -0.0006 0.0000 0.0000 -0.0244 0.4650 0.0000 0.0000 -0.0280 0.2025 0.0000 0.0000 -0.0028 -0.2741 0.0000 0.5469 0.0000 -0.0918 0.0000 -0.2544 0.0000 0.2878 0.0000 -0.3956 174. (0.00107) RY ( 2)Br 19 s( 3.28%)p13.08( 42.91%)d16.40( 53.81%) 0.0000 0.0000 0.0000 0.0046 0.1808 -0.0046 0.0074 0.0006 0.0000 0.0000 -0.0030 -0.3114 0.0000 0.0000 -0.0219 0.4904 0.0000 0.0000 -0.0052 -0.3018 0.0000 -0.2242 0.0000 -0.2469 0.0000 -0.1481 0.0000 -0.5353 0.0000 -0.3441 175. (0.00052) RY ( 3)Br 19 s( 22.05%)p 2.40( 52.90%)d 1.14( 25.05%) 0.0000 0.0000 0.0000 0.0116 0.4648 -0.0599 0.0273 0.0003 0.0000 0.0000 -0.0187 0.2111 0.0000 0.0000 -0.0517 0.4485 0.0000 0.0000 -0.0257 0.5288 0.0000 0.0302 0.0000 0.2457 0.0000 0.4205 0.0000 -0.1084 0.0000 0.0257 176. (0.00010) RY ( 4)Br 19 s( 17.32%)p 1.13( 19.65%)d 3.64( 63.03%) 177. (0.00008) RY ( 5)Br 19 s( 7.76%)p 2.20( 17.10%)d 9.68( 75.14%) 178. (0.00005) RY ( 6)Br 19 s( 6.34%)p 0.42( 2.69%)d14.35( 90.97%) 179. (0.00004) RY ( 7)Br 19 s( 25.52%)p 0.95( 24.21%)d 1.97( 50.27%) 180. (0.00002) RY ( 8)Br 19 s( 89.21%)p 0.10( 8.69%)d 0.02( 2.10%) 181. (0.00001) RY ( 9)Br 19 s( 17.61%)p 2.63( 46.27%)d 2.05( 36.12%) 182. (0.00000) RY (10)Br 19 s( 7.15%)p 7.26( 51.85%)d 5.74( 41.00%) 183. (0.00000) RY (11)Br 19 s( 99.72%)p 0.00( 0.14%)d 0.00( 0.14%) 184. (0.00000) RY (12)Br 19 s( 98.51%)p 0.01( 0.86%)d 0.01( 0.63%) 185. (0.00146) RY ( 1) H 20 s(100.00%) -0.0034 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 =============================================================================== 25. LP ( 2)Br 19 -- -- 47.2 319.0 -- -- -- -- 26. LP ( 3)Br 19 -- -- 46.5 164.5 -- -- -- -- 27. BD ( 1) C 1- C 2 78.9 343.1 77.0 341.0 2.8 100.3 164.7 1.7 28. BD ( 2) C 1- C 2 78.9 343.1 78.9 72.1 86.9 80.2 76.8 88.3 29. BD ( 1) C 1- C 13 50.5 174.1 48.3 173.6 2.2 128.3 357.3 2.7 32. BD ( 1) C 2- C 7 23.8 323.1 22.5 320.5 1.7 -- -- -- 33. BD ( 1) C 3- C 4 81.3 345.4 82.9 345.8 1.6 100.1 165.0 1.5 34. BD ( 2) C 3- C 4 81.3 345.4 99.4 257.9 89.0 79.8 77.5 89.5 36. BD ( 1) C 4- C 5 22.8 322.1 24.0 323.9 1.5 158.3 140.5 1.2 38. BD ( 1) C 5- C 6 39.2 179.3 38.1 179.7 1.1 139.5 358.8 1.4 40. BD ( 1) C 6- C 7 98.1 165.3 96.7 165.6 1.4 80.6 345.1 1.3 41. BD ( 2) C 6- C 7 98.1 165.3 80.4 77.4 89.3 80.1 76.0 89.3 44. BD ( 1) C 13- C 14 98.6 130.1 99.9 131.8 2.1 81.7 308.8 1.4 46. BD ( 1) C 13-Br 19 107.7 245.7 104.4 241.1 5.5 75.9 61.1 5.8 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 24. LP ( 1)Br 19 52. BD*( 2) C 1- C 2 0.87 0.70 0.022 24. LP ( 1)Br 19 151. RY ( 3) C 13 0.60 1.74 0.029 25. LP ( 2)Br 19 68. BD*( 1) C 13- C 14 1.73 0.66 0.030 25. LP ( 2)Br 19 69. BD*( 1) C 13- H 18 1.42 0.75 0.029 25. LP ( 2)Br 19 72. BD*( 1) C 14- H 16 0.58 0.75 0.019 25. LP ( 2)Br 19 149. RY ( 1) C 13 0.92 1.13 0.029 26. LP ( 3)Br 19 52. BD*( 2) C 1- C 2 8.00 0.27 0.041 26. LP ( 3)Br 19 53. BD*( 1) C 1- C 13 0.62 0.68 0.018 26. LP ( 3)Br 19 70. BD*( 1) C 13-Br 19 3.68 0.30 0.030 26. LP ( 3)Br 19 150. RY ( 2) C 13 0.76 1.10 0.026 27. BD ( 1) C 1- C 2 53. BD*( 1) C 1- C 13 0.99 1.04 0.029 27. BD ( 1) C 1- C 2 54. BD*( 1) C 1- H 20 0.65 1.09 0.024 27. BD ( 1) C 1- C 2 55. BD*( 1) C 2- C 3 1.87 1.15 0.041 27. BD ( 1) C 1- C 2 56. BD*( 1) C 2- C 7 2.30 1.15 0.046 27. BD ( 1) C 1- C 2 57. BD*( 1) C 3- C 4 1.10 1.23 0.033 27. BD ( 1) C 1- C 2 64. BD*( 1) C 6- C 7 0.98 1.23 0.031 27. BD ( 1) C 1- C 2 68. BD*( 1) C 13- C 14 0.81 1.02 0.026 27. BD ( 1) C 1- C 2 94. RY ( 1) C 3 1.47 1.89 0.047 27. BD ( 1) C 1- C 2 134. RY ( 1) C 7 0.94 1.90 0.038 27. BD ( 1) C 1- C 2 149. RY ( 1) C 13 1.27 1.49 0.039 28. BD ( 2) C 1- C 2 52. BD*( 2) C 1- C 2 11.92 0.27 0.050 28. BD ( 2) C 1- C 2 58. BD*( 2) C 3- C 4 25.60 0.31 0.079 28. BD ( 2) C 1- C 2 65. BD*( 2) C 6- C 7 23.55 0.31 0.076 28. BD ( 2) C 1- C 2 68. BD*( 1) C 13- C 14 0.91 0.66 0.022 28. BD ( 2) C 1- C 2 70. BD*( 1) C 13-Br 19 3.10 0.30 0.027 28. BD ( 2) C 1- C 2 96. RY ( 3) C 3 1.49 1.81 0.046 28. BD ( 2) C 1- C 2 136. RY ( 3) C 7 1.64 1.65 0.046 29. BD ( 1) C 1- C 13 51. BD*( 1) C 1- C 2 1.23 1.16 0.034 29. BD ( 1) C 1- C 13 55. BD*( 1) C 2- C 3 1.94 1.13 0.042 29. BD ( 1) C 1- C 13 68. BD*( 1) C 13- C 14 0.66 1.00 0.023 29. BD ( 1) C 1- C 13 71. BD*( 1) C 14- H 15 0.89 1.10 0.028 29. BD ( 1) C 1- C 13 84. RY ( 1) C 2 2.26 1.83 0.057 29. BD ( 1) C 1- C 13 85. RY ( 2) C 2 0.81 1.89 0.035 29. BD ( 1) C 1- C 13 159. RY ( 1) C 14 0.90 1.38 0.031 29. BD ( 1) C 1- C 13 160. RY ( 2) C 14 0.69 1.40 0.028 30. BD ( 1) C 1- H 20 56. BD*( 1) C 2- C 7 4.61 1.04 0.062 30. BD ( 1) C 1- H 20 69. BD*( 1) C 13- H 18 2.41 1.00 0.044 30. BD ( 1) C 1- H 20 84. RY ( 1) C 2 1.39 1.74 0.044 30. BD ( 1) C 1- H 20 149. RY ( 1) C 13 0.88 1.38 0.031 31. BD ( 1) C 2- C 3 51. BD*( 1) C 1- C 2 1.91 1.13 0.041 31. BD ( 1) C 2- C 3 53. BD*( 1) C 1- C 13 2.73 1.00 0.047 31. BD ( 1) C 2- C 3 56. BD*( 1) C 2- C 7 1.88 1.11 0.041 31. BD ( 1) C 2- C 3 57. BD*( 1) C 3- C 4 1.16 1.18 0.033 31. BD ( 1) C 2- C 3 59. BD*( 1) C 3- H 12 0.60 1.07 0.023 31. BD ( 1) C 2- C 3 61. BD*( 1) C 4- H 11 1.84 1.09 0.040 31. BD ( 1) C 2- C 3 67. BD*( 1) C 7- H 8 1.53 1.07 0.036 31. BD ( 1) C 2- C 3 74. RY ( 1) C 1 1.72 1.73 0.049 31. BD ( 1) C 2- C 3 104. RY ( 1) C 4 1.16 1.86 0.041 31. BD ( 1) C 2- C 3 105. RY ( 2) C 4 1.01 1.31 0.033 31. BD ( 1) C 2- C 3 134. RY ( 1) C 7 0.55 1.86 0.029 32. BD ( 1) C 2- C 7 51. BD*( 1) C 1- C 2 2.11 1.13 0.044 32. BD ( 1) C 2- C 7 54. BD*( 1) C 1- H 20 1.30 1.05 0.033 32. BD ( 1) C 2- C 7 55. BD*( 1) C 2- C 3 1.90 1.11 0.041 32. BD ( 1) C 2- C 7 59. BD*( 1) C 3- H 12 1.35 1.07 0.034 32. BD ( 1) C 2- C 7 64. BD*( 1) C 6- C 7 1.32 1.19 0.035 32. BD ( 1) C 2- C 7 66. BD*( 1) C 6- H 9 1.82 1.10 0.040 32. BD ( 1) C 2- C 7 67. BD*( 1) C 7- H 8 0.67 1.08 0.024 32. BD ( 1) C 2- C 7 74. RY ( 1) C 1 0.98 1.74 0.037 32. BD ( 1) C 2- C 7 94. RY ( 1) C 3 0.57 1.84 0.029 32. BD ( 1) C 2- C 7 124. RY ( 1) C 6 1.21 1.85 0.042 32. BD ( 1) C 2- C 7 125. RY ( 2) C 6 0.96 1.32 0.032 33. BD ( 1) C 3- C 4 51. BD*( 1) C 1- C 2 2.30 1.14 0.046 33. BD ( 1) C 3- C 4 55. BD*( 1) C 2- C 3 1.30 1.12 0.034 33. BD ( 1) C 3- C 4 59. BD*( 1) C 3- H 12 1.11 1.08 0.031 33. BD ( 1) C 3- C 4 60. BD*( 1) C 4- C 5 1.30 1.17 0.035 33. BD ( 1) C 3- C 4 61. BD*( 1) C 4- H 11 1.13 1.11 0.032 33. BD ( 1) C 3- C 4 63. BD*( 1) C 5- H 10 1.56 1.10 0.037 33. BD ( 1) C 3- C 4 85. RY ( 2) C 2 2.21 1.88 0.057 33. BD ( 1) C 3- C 4 114. RY ( 1) C 5 1.03 1.88 0.039 33. BD ( 1) C 3- C 4 115. RY ( 2) C 5 0.84 1.34 0.030 34. BD ( 2) C 3- C 4 50. LV ( 1) C 5 78.19 0.15 0.096 34. BD ( 2) C 3- C 4 52. BD*( 2) C 1- C 2 13.89 0.25 0.052 34. BD ( 2) C 3- C 4 58. BD*( 2) C 3- C 4 0.89 0.29 0.014 34. BD ( 2) C 3- C 4 86. RY ( 3) C 2 0.50 2.08 0.029 34. BD ( 2) C 3- C 4 107. RY ( 4) C 4 0.61 1.03 0.022 34. BD ( 2) C 3- C 4 116. RY ( 3) C 5 0.52 2.18 0.030 34. BD ( 2) C 3- C 4 117. RY ( 4) C 5 1.49 1.01 0.035 35. BD ( 1) C 3- H 12 56. BD*( 1) C 2- C 7 3.61 1.01 0.054 35. BD ( 1) C 3- H 12 57. BD*( 1) C 3- C 4 0.60 1.09 0.023 35. BD ( 1) C 3- H 12 60. BD*( 1) C 4- C 5 3.17 1.06 0.052 35. BD ( 1) C 3- H 12 85. RY ( 2) C 2 0.85 1.77 0.035 35. BD ( 1) C 3- H 12 104. RY ( 1) C 4 1.06 1.76 0.038 36. BD ( 1) C 4- C 5 57. BD*( 1) C 3- C 4 1.30 1.19 0.035 36. BD ( 1) C 4- C 5 59. BD*( 1) C 3- H 12 2.04 1.07 0.042 36. BD ( 1) C 4- C 5 61. BD*( 1) C 4- H 11 0.96 1.10 0.029 36. BD ( 1) C 4- C 5 62. BD*( 1) C 5- C 6 0.96 1.15 0.030 36. BD ( 1) C 4- C 5 63. BD*( 1) C 5- H 10 0.77 1.09 0.026 36. BD ( 1) C 4- C 5 66. BD*( 1) C 6- H 9 1.64 1.10 0.038 36. BD ( 1) C 4- C 5 94. RY ( 1) C 3 0.70 1.84 0.032 36. BD ( 1) C 4- C 5 95. RY ( 2) C 3 1.28 1.43 0.038 36. BD ( 1) C 4- C 5 124. RY ( 1) C 6 0.91 1.85 0.037 36. BD ( 1) C 4- C 5 125. RY ( 2) C 6 1.02 1.32 0.033 37. BD ( 1) C 4- H 11 55. BD*( 1) C 2- C 3 3.51 0.99 0.053 37. BD ( 1) C 4- H 11 57. BD*( 1) C 3- C 4 0.60 1.07 0.023 37. BD ( 1) C 4- H 11 62. BD*( 1) C 5- C 6 3.09 1.04 0.050 37. BD ( 1) C 4- H 11 94. RY ( 1) C 3 0.77 1.73 0.033 37. BD ( 1) C 4- H 11 114. RY ( 1) C 5 0.92 1.76 0.036 38. BD ( 1) C 5- C 6 60. BD*( 1) C 4- C 5 0.96 1.16 0.030 38. BD ( 1) C 5- C 6 61. BD*( 1) C 4- H 11 1.70 1.10 0.039 38. BD ( 1) C 5- C 6 63. BD*( 1) C 5- H 10 0.74 1.09 0.025 38. BD ( 1) C 5- C 6 64. BD*( 1) C 6- C 7 1.28 1.19 0.035 38. BD ( 1) C 5- C 6 66. BD*( 1) C 6- H 9 0.91 1.09 0.028 38. BD ( 1) C 5- C 6 67. BD*( 1) C 7- H 8 2.03 1.07 0.042 38. BD ( 1) C 5- C 6 104. RY ( 1) C 4 0.92 1.86 0.037 38. BD ( 1) C 5- C 6 105. RY ( 2) C 4 0.99 1.32 0.032 38. BD ( 1) C 5- C 6 134. RY ( 1) C 7 0.87 1.86 0.036 38. BD ( 1) C 5- C 6 135. RY ( 2) C 7 1.07 1.42 0.035 39. BD ( 1) C 5- H 10 57. BD*( 1) C 3- C 4 3.22 1.08 0.053 39. BD ( 1) C 5- H 10 64. BD*( 1) C 6- C 7 3.21 1.08 0.053 39. BD ( 1) C 5- H 10 104. RY ( 1) C 4 0.91 1.75 0.036 39. BD ( 1) C 5- H 10 124. RY ( 1) C 6 0.89 1.75 0.035 40. BD ( 1) C 6- C 7 51. BD*( 1) C 1- C 2 2.61 1.14 0.049 40. BD ( 1) C 6- C 7 56. BD*( 1) C 2- C 7 1.46 1.12 0.036 40. BD ( 1) C 6- C 7 62. BD*( 1) C 5- C 6 1.28 1.16 0.034 40. BD ( 1) C 6- C 7 63. BD*( 1) C 5- H 10 1.48 1.10 0.036 40. BD ( 1) C 6- C 7 66. BD*( 1) C 6- H 9 1.13 1.11 0.032 40. BD ( 1) C 6- C 7 67. BD*( 1) C 7- H 8 1.20 1.09 0.032 40. BD ( 1) C 6- C 7 84. RY ( 1) C 2 1.93 1.82 0.053 40. BD ( 1) C 6- C 7 114. RY ( 1) C 5 1.01 1.88 0.039 40. BD ( 1) C 6- C 7 115. RY ( 2) C 5 0.84 1.34 0.030 41. BD ( 2) C 6- C 7 50. LV ( 1) C 5 73.41 0.15 0.093 41. BD ( 2) C 6- C 7 52. BD*( 2) C 1- C 2 15.61 0.25 0.056 41. BD ( 2) C 6- C 7 65. BD*( 2) C 6- C 7 0.60 0.29 0.012 41. BD ( 2) C 6- C 7 87. RY ( 4) C 2 0.81 1.03 0.026 41. BD ( 2) C 6- C 7 116. RY ( 3) C 5 0.56 2.18 0.031 41. BD ( 2) C 6- C 7 117. RY ( 4) C 5 1.27 1.01 0.032 42. BD ( 1) C 6- H 9 56. BD*( 1) C 2- C 7 3.60 1.00 0.054 42. BD ( 1) C 6- H 9 60. BD*( 1) C 4- C 5 3.04 1.04 0.050 42. BD ( 1) C 6- H 9 64. BD*( 1) C 6- C 7 0.61 1.08 0.023 42. BD ( 1) C 6- H 9 114. RY ( 1) C 5 0.92 1.76 0.036 42. BD ( 1) C 6- H 9 134. RY ( 1) C 7 0.86 1.75 0.034 43. BD ( 1) C 7- H 8 55. BD*( 1) C 2- C 3 3.54 1.01 0.053 43. BD ( 1) C 7- H 8 62. BD*( 1) C 5- C 6 3.27 1.05 0.052 43. BD ( 1) C 7- H 8 64. BD*( 1) C 6- C 7 0.60 1.09 0.023 43. BD ( 1) C 7- H 8 85. RY ( 2) C 2 0.64 1.77 0.030 43. BD ( 1) C 7- H 8 124. RY ( 1) C 6 1.11 1.76 0.039 44. BD ( 1) C 13- C 14 51. BD*( 1) C 1- C 2 1.95 1.09 0.041 44. BD ( 1) C 13- C 14 52. BD*( 2) C 1- C 2 1.23 0.55 0.023 44. BD ( 1) C 13- C 14 53. BD*( 1) C 1- C 13 0.66 0.96 0.022 44. BD ( 1) C 13- C 14 69. BD*( 1) C 13- H 18 0.70 1.03 0.024 44. BD ( 1) C 13- C 14 74. RY ( 1) C 1 0.79 1.70 0.033 44. BD ( 1) C 13- C 14 76. RY ( 3) C 1 0.81 1.44 0.031 45. BD ( 1) C 13- H 18 54. BD*( 1) C 1- H 20 2.63 0.97 0.045 45. BD ( 1) C 13- H 18 73. BD*( 1) C 14- H 17 1.87 0.99 0.038 45. BD ( 1) C 13- H 18 159. RY ( 1) C 14 0.83 1.28 0.029 46. BD ( 1) C 13-Br 19 51. BD*( 1) C 1- C 2 0.93 1.01 0.027 46. BD ( 1) C 13-Br 19 52. BD*( 2) C 1- C 2 17.16 0.46 0.080 46. BD ( 1) C 13-Br 19 72. BD*( 1) C 14- H 16 2.28 0.94 0.041 46. BD ( 1) C 13-Br 19 75. RY ( 2) C 1 0.62 1.17 0.024 46. BD ( 1) C 13-Br 19 77. RY ( 4) C 1 0.66 2.36 0.035 46. BD ( 1) C 13-Br 19 159. RY ( 1) C 14 0.61 1.23 0.024 46. BD ( 1) C 13-Br 19 160. RY ( 2) C 14 0.98 1.26 0.031 47. BD ( 1) C 14- H 15 53. BD*( 1) C 1- C 13 3.73 0.86 0.051 47. BD ( 1) C 14- H 15 70. BD*( 1) C 13-Br 19 0.51 0.48 0.014 48. BD ( 1) C 14- H 16 70. BD*( 1) C 13-Br 19 6.69 0.48 0.051 48. BD ( 1) C 14- H 16 151. RY ( 3) C 13 0.50 1.50 0.025 49. BD ( 1) C 14- H 17 69. BD*( 1) C 13- H 18 2.80 0.93 0.046 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C9H10Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.44347 2. CR ( 1) C 2 2.00000 -10.39408 3. CR ( 1) C 3 2.00000 -10.38648 4. CR ( 1) C 4 2.00000 -10.36585 5. CR ( 1) C 5 2.00000 -10.38517 6. CR ( 1) C 6 2.00000 -10.36739 7. CR ( 1) C 7 2.00000 -10.38576 8. CR ( 1) C 13 1.99999 -10.42951 9. CR ( 1) C 14 1.99999 -10.34252 10. CR ( 1)Br 19 2.00000 -475.32233 11. CR ( 2)Br 19 2.00000 -50.77159 12. CR ( 3)Br 19 1.99991 -27.72457 13. CR ( 4)Br 19 2.00000 -23.54818 14. CR ( 5)Br 19 1.99999 -39.69957 15. CR ( 6)Br 19 2.00000 -23.55347 16. CR ( 7)Br 19 1.99998 -39.70190 17. CR ( 8)Br 19 2.00000 -23.54575 18. CR ( 9)Br 19 2.00000 -39.69850 19. CR (10)Br 19 1.99999 -2.81410 20. CR (11)Br 19 2.00000 -2.80704 21. CR (12)Br 19 2.00000 -2.81185 22. CR (13)Br 19 2.00000 -2.81406 23. CR (14)Br 19 2.00000 -2.80792 24. LP ( 1)Br 19 1.99706 -0.86885 52(r),151(v) 25. LP ( 2)Br 19 1.98346 -0.44283 68(v),69(v),149(v),72(r) 26. LP ( 3)Br 19 1.84172 -0.44195 52(r),70(g),150(v),53(v) 27. BD ( 1) C 1- C 2 1.98219 -0.80447 56(g),55(g),94(v),149(v) 57(v),53(g),64(v),134(v) 68(v),54(g) 28. BD ( 2) C 1- C 2 1.51897 -0.43857 58(v),65(v),52(g),70(v) 136(v),96(v),68(v) 29. BD ( 1) C 1- C 13 1.98358 -0.78438 84(v),55(v),51(g),159(v) 71(v),85(v),160(v),68(g) 30. BD ( 1) C 1- H 20 1.98142 -0.69228 56(v),69(v),84(v),149(v) 31. BD ( 1) C 2- C 3 1.97518 -0.75841 53(v),51(g),56(g),61(v) 74(v),67(v),104(v),57(g) 105(v),59(g),134(v) 32. BD ( 1) C 2- C 7 1.97627 -0.76128 51(g),55(g),66(v),59(v) 64(g),54(v),124(v),74(v) 125(v),67(g),94(v) 33. BD ( 1) C 3- C 4 1.98300 -0.77083 51(v),85(v),63(v),55(g) 60(g),61(g),59(g),114(v) 115(v) 34. BD ( 2) C 3- C 4 1.63460 -0.42104 50(v),52(v),117(v),58(g) 107(g),116(v),86(v) 35. BD ( 1) C 3- H 12 1.98255 -0.66280 56(v),60(v),104(v),85(v) 57(g) 36. BD ( 1) C 4- C 5 1.98332 -0.76105 59(v),66(v),57(g),95(v) 125(v),61(g),62(g),124(v) 63(g),94(v) 37. BD ( 1) C 4- H 11 1.98164 -0.64633 55(v),62(v),114(v),94(v) 57(g) 38. BD ( 1) C 5- C 6 1.98333 -0.75977 67(v),61(v),64(g),135(v) 105(v),60(g),104(v),66(g) 134(v),63(g) 39. BD ( 1) C 5- H 10 1.98328 -0.65332 57(v),64(v),104(v),124(v) 40. BD ( 1) C 6- C 7 1.98273 -0.77167 51(v),84(v),63(v),56(g) 62(g),67(g),66(g),114(v) 115(v) 41. BD ( 2) C 6- C 7 1.65776 -0.42304 50(v),52(v),117(v),87(v) 65(g),116(v) 42. BD ( 1) C 6- H 9 1.98187 -0.64714 56(v),60(v),114(v),134(v) 64(g) 43. BD ( 1) C 7- H 8 1.98190 -0.66572 55(v),62(v),124(v),85(v) 64(g) 44. BD ( 1) C 13- C 14 1.98287 -0.72219 51(v),52(v),76(v),74(v) 69(g),53(g) 45. BD ( 1) C 13- H 18 1.98230 -0.68300 54(v),73(v),159(v) 46. BD ( 1) C 13-Br 19 1.87803 -0.63794 52(v),72(v),160(v),51(v) 77(v),75(v),159(v) 47. BD ( 1) C 14- H 15 1.98224 -0.61814 53(v),70(v) 48. BD ( 1) C 14- H 16 1.96868 -0.62067 70(v),151(v) 49. BD ( 1) C 14- H 17 1.98871 -0.62328 69(v) ------ non-Lewis ---------------------------------- 50. LV ( 1) C 5 0.82110 -0.27423 51. BD*( 1) C 1- C 2 0.01980 0.37201 52. BD*( 2) C 1- C 2 0.21175 -0.17343 53. BD*( 1) C 1- C 13 0.01837 0.23998 54. BD*( 1) C 1- H 20 0.01301 0.28430 55. BD*( 1) C 2- C 3 0.02169 0.34725 56. BD*( 1) C 2- C 7 0.02533 0.35017 57. BD*( 1) C 3- C 4 0.01162 0.42595 58. BD*( 2) C 3- C 4 0.20440 -0.13189 59. BD*( 1) C 3- H 12 0.01093 0.31352 60. BD*( 1) C 4- C 5 0.01367 0.39561 61. BD*( 1) C 4- H 11 0.01145 0.33596 62. BD*( 1) C 5- C 6 0.01386 0.38885 63. BD*( 1) C 5- H 10 0.01007 0.33186 64. BD*( 1) C 6- C 7 0.01164 0.42902 65. BD*( 2) C 6- C 7 0.19521 -0.13147 66. BD*( 1) C 6- H 9 0.01129 0.33481 67. BD*( 1) C 7- H 8 0.01163 0.31417 68. BD*( 1) C 13- C 14 0.01316 0.21745 69. BD*( 1) C 13- H 18 0.01974 0.30891 70. BD*( 1) C 13-Br 19 0.05453 -0.13973 71. BD*( 1) C 14- H 15 0.00441 0.31996 72. BD*( 1) C 14- H 16 0.00806 0.30335 73. BD*( 1) C 14- H 17 0.00583 0.31037 74. RY ( 1) C 1 0.00550 0.97518 75. RY ( 2) C 1 0.00334 0.52751 76. RY ( 3) C 1 0.00251 0.71826 77. RY ( 4) C 1 0.00114 1.72253 78. RY ( 5) C 1 0.00084 0.97027 79. RY ( 6) C 1 0.00009 2.43403 80. RY ( 7) C 1 0.00005 1.74542 81. RY ( 8) C 1 0.00003 2.17643 82. RY ( 9) C 1 0.00001 2.28098 83. RY (10) C 1 0.00001 2.81093 84. RY ( 1) C 2 0.00599 1.04997 85. RY ( 2) C 2 0.00467 1.10461 86. RY ( 3) C 2 0.00065 1.65862 87. RY ( 4) C 2 0.00058 0.60742 88. RY ( 5) C 2 0.00029 1.21188 89. RY ( 6) C 2 0.00026 1.56813 90. RY ( 7) C 2 0.00015 2.65094 91. RY ( 8) C 2 0.00008 2.70543 92. RY ( 9) C 2 0.00002 2.80395 93. RY (10) C 2 0.00000 2.14129 94. RY ( 1) C 3 0.00481 1.08307 95. RY ( 2) C 3 0.00227 0.66668 96. RY ( 3) C 3 0.00076 1.37268 97. RY ( 4) C 3 0.00029 0.92322 98. RY ( 5) C 3 0.00018 0.98389 99. RY ( 6) C 3 0.00008 2.22333 100. RY ( 7) C 3 0.00003 3.39844 101. RY ( 8) C 3 0.00001 2.40130 102. RY ( 9) C 3 0.00000 1.80265 103. RY (10) C 3 0.00000 1.93365 104. RY ( 1) C 4 0.00487 1.09667 105. RY ( 2) C 4 0.00253 0.55535 106. RY ( 3) C 4 0.00036 1.70929 107. RY ( 4) C 4 0.00030 0.60411 108. RY ( 5) C 4 0.00016 1.40990 109. RY ( 6) C 4 0.00010 1.69944 110. RY ( 7) C 4 0.00004 3.95832 111. RY ( 8) C 4 0.00000 1.99078 112. RY ( 9) C 4 0.00000 1.64005 113. RY (10) C 4 0.00000 2.07346 114. RY ( 1) C 5 0.00476 1.11195 115. RY ( 2) C 5 0.00207 0.56955 116. RY ( 3) C 5 0.00055 1.75776 117. RY ( 4) C 5 0.00020 0.58591 118. RY ( 5) C 5 0.00014 2.14907 119. RY ( 6) C 5 0.00010 1.03954 120. RY ( 7) C 5 0.00003 3.78000 121. RY ( 8) C 5 0.00000 1.97591 122. RY ( 9) C 5 0.00000 1.67636 123. RY (10) C 5 0.00000 2.00100 124. RY ( 1) C 6 0.00497 1.09286 125. RY ( 2) C 6 0.00255 0.56014 126. RY ( 3) C 6 0.00038 1.76196 127. RY ( 4) C 6 0.00030 0.54986 128. RY ( 5) C 6 0.00018 1.23915 129. RY ( 6) C 6 0.00010 1.82261 130. RY ( 7) C 6 0.00004 3.99038 131. RY ( 8) C 6 0.00000 1.99582 132. RY ( 9) C 6 0.00000 1.72690 133. RY (10) C 6 0.00000 1.98684 134. RY ( 1) C 7 0.00428 1.09887 135. RY ( 2) C 7 0.00224 0.66108 136. RY ( 3) C 7 0.00075 1.21273 137. RY ( 4) C 7 0.00031 1.06517 138. RY ( 5) C 7 0.00017 0.91625 139. RY ( 6) C 7 0.00008 2.29584 140. RY ( 7) C 7 0.00003 3.27674 141. RY ( 8) C 7 0.00001 2.58963 142. RY ( 9) C 7 0.00001 1.56874 143. RY (10) C 7 0.00000 2.14880 144. RY ( 1) H 8 0.00083 0.47434 145. RY ( 1) H 9 0.00061 0.42740 146. RY ( 1) H 10 0.00061 0.42613 147. RY ( 1) H 11 0.00061 0.42837 148. RY ( 1) H 12 0.00086 0.43050 149. RY ( 1) C 13 0.00544 0.68932 150. RY ( 2) C 13 0.00327 0.65912 151. RY ( 3) C 13 0.00247 0.87536 152. RY ( 4) C 13 0.00088 1.46322 153. RY ( 5) C 13 0.00048 1.63401 154. RY ( 6) C 13 0.00032 1.83143 155. RY ( 7) C 13 0.00022 1.58269 156. RY ( 8) C 13 0.00005 2.37110 157. RY ( 9) C 13 0.00002 1.77054 158. RY (10) C 13 0.00001 3.37654 159. RY ( 1) C 14 0.00330 0.59231 160. RY ( 2) C 14 0.00233 0.62020 161. RY ( 3) C 14 0.00029 1.37804 162. RY ( 4) C 14 0.00018 0.85089 163. RY ( 5) C 14 0.00004 1.99170 164. RY ( 6) C 14 0.00003 1.83088 165. RY ( 7) C 14 0.00001 1.92929 166. RY ( 8) C 14 0.00000 2.23311 167. RY ( 9) C 14 0.00000 1.94700 168. RY (10) C 14 0.00000 2.63589 169. RY ( 1) H 15 0.00068 0.51633 170. RY ( 1) H 16 0.00075 0.51425 171. RY ( 1) H 17 0.00089 0.52749 172. RY ( 1) H 18 0.00142 0.49126 173. RY ( 1)Br 19 0.00178 0.38987 174. RY ( 2)Br 19 0.00107 0.43070 175. RY ( 3)Br 19 0.00052 0.43372 176. RY ( 4)Br 19 0.00010 0.53220 177. RY ( 5)Br 19 0.00008 0.90835 178. RY ( 6)Br 19 0.00005 0.44705 179. RY ( 7)Br 19 0.00004 0.45743 180. RY ( 8)Br 19 0.00002 4.01874 181. RY ( 9)Br 19 0.00001 0.97567 182. RY (10)Br 19 0.00000 0.62660 183. RY (11)Br 19 0.00000 40.44802 184. RY (12)Br 19 0.00000 37.51311 185. RY ( 1) H 20 0.00146 0.44082 ------------------------------- Total Lewis 96.15848 ( 98.1209%) Valence non-Lewis 1.74251 ( 1.7781%) Rydberg non-Lewis 0.09901 ( 0.1010%) ------------------------------- Total unit 1 98.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 19 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 S 14 16 S 14 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) 9 initial TOPO matrices: NLS = 1; NBI = 8; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 9/9 0.07599853 9 9 0 303 0 1.578 1.170 2 77/277 0.06895164 87 363 -31 125 0 0.447 0.109 3 69/497 0.06882153 97 770 -99 68 0 0.050 0.014 QPNRT(69/497): D(0)=0.09979760; D(w)=0.06882153; dbmax=0.050; dbrms=0.014 Timing(sec): search=26.12; Gram matrix=7.66; minimize=0.57; other=0.59 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 1 1 15. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 19. Br 1 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 0 1 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. H 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. Br 0 2 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 12.01 2 11.89 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 6.79 C 1- C 2, ( C 1-Br 19), ( C 2- C 7), ( C 5- C 6), C 6- C 7, Br 19 4 6.72 C 1- C 2, ( C 1-Br 19), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, Br 19 5 6.41 C 1- C 2, ( C 1-Br 19), ( C 2- C 7), Br 19 6 6.10 C 1- C 13, ( C 1-Br 19), ( C 13-Br 19), Br 19 7 5.98 C 1- C 13, ( C 1-Br 19), 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 19), Br 19 8 1.47 C 13- C 14, ( C 13-Br 19), ( C 14- H 16), Br 19 9 1.39 C 1- C 2, ( C 1-Br 19), ( 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 2, C 3, Br 19 10 1.35 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 13-Br 19), ( C 14- H 16), Br 19 11 1.31 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 6 12 1.29 ( C 1-Br 19), 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 1, Br 19 13 1.28 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 5 14 1.27 ( 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 2, C 7 15 1.25 C 1- C 2, ( C 1- C 13), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 3 16 1.21 C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5 17 1.17 C 1- C 2, ( C 1-Br 19), ( 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 3, Br 19 18 1.17 ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 4 19 1.13 C 1- C 2, C 1- C 2, ( C 1- C 13), ( C 1-Br 19), ( C 2- C 3), ( C 2- C 7), ( C 5- C 6), C 6- C 7, C 13, Br 19 20 1.06 ( C 1-Br 19), ( C 6- C 7), C 1, Br 19 21 1.04 C 1- C 2, ( C 1-Br 19), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 3 22 1.03 ( C 1- C 2), C 2- C 7, ( C 6- C 7), C 1 23 1.03 C 1- C 2, ( C 1-Br 19), ( C 2- C 7), ( C 5- H 10), C 7, Br 19 24 0.98 C 13- C 14, ( C 13- H 18), ( C 14- H 17), H 18 25 0.93 C 1- C 2, ( C 1- H 20), ( C 2- C 7), C 7 26 0.92 C 1- C 2, ( C 1-Br 19), ( C 2- C 7), ( C 2- C 7), ( C 6- C 7), C 6, C 7, Br 19 27 0.89 C 1- C 2, ( C 1-Br 19), ( C 2- C 7), C 7 28 0.86 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 13- H 18), ( C 14- H 17), H 18 29 0.83 C 1- C 2, ( C 1-Br 19), ( C 2- C 7), ( C 3- H 12), ( C 5- C 6), C 6- C 7, C 5, Br 19 30 0.82 C 1- C 2, ( C 1-Br 19), ( C 2- C 7), ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 5, Br 19 31 0.80 C 3- C 4, ( C 3- H 12), ( C 4- C 5), H 12 32 0.79 C 1- C 2, C 1- C 13, ( C 1-Br 19), ( C 1- H 20), ( C 2- C 7), ( C 5- C 6), C 6- C 7, ( C 13- H 18), Br 19, H 20 33 0.79 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), H 8 34 0.78 C 13- C 14, ( C 13- H 18), ( C 14- H 17), H 17 35 0.73 ( C 1-Br 19), ( C 13- C 14), C 13-Br 19, C 1 36 0.73 C 1- C 2, C 1- C 2, ( C 1- C 13), ( C 1-Br 19), ( C 2- C 3), ( C 2- C 7), C 13, Br 19 37 0.73 ( C 1-Br 19), ( C 13- C 14), C 13-Br 19, C 1 38 0.72 C 1- C 2, ( C 1- C 13), ( C 1-Br 19), ( C 2- C 7), ( C 5- C 6), C 6- C 7, C 13- C 14, ( C 14- H 15), C 1, Br 19 39 0.72 C 1- C 2, C 1- C 13, ( C 1-Br 19), ( C 1- H 20), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- H 18), Br 19, H 20 40 0.71 ( 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 4 41 0.67 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 13- H 18), ( C 14- H 17), H 17 42 0.65 C 1- C 2, ( C 1- C 13), ( C 1-Br 19), ( 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- H 15), C 1, Br 19 43 0.64 ( C 1- C 2), ( C 2- C 3), C 2, C 3 44 0.61 ( C 1-Br 19), 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 13-Br 19, C 1 45 0.61 ( C 1-Br 19), 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 13-Br 19, C 1 46 0.59 ( C 4- C 5), C 5- C 6, ( C 6- H 9), H 9 47 0.58 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, H 10 48 0.57 C 5- C 6, ( C 5- H 10), ( C 6- C 7), H 10 49 0.50 ( C 2- C 3), C 3- C 4, ( C 4- H 11), H 11 50 0.44 C 1- C 2, C 1- C 13, ( C 1-Br 19), ( C 1- H 20), ( C 2- C 7), ( C 5- C 6), C 6- C 7, ( C 13- H 18), H 18, Br 19 51 0.43 ( 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 1 52 0.43 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, H 11 53 0.41 C 1- C 2, ( C 1-Br 19), ( 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 3, C 4, Br 19 54 0.40 C 1- C 2, C 1- C 13, ( C 1-Br 19), ( C 1- H 20), ( C 2- C 7), ( C 13- H 18), Br 19, H 20 55 0.40 C 1- C 2, C 1- C 2, ( C 1-Br 19), ( C 1- H 20), ( C 2- C 7), ( C 2- C 7), C 7, Br 19 56 0.39 ( 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 1, C 2 57 0.37 C 1- C 2, C 1- C 13, ( C 1-Br 19), ( C 1- H 20), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- H 18), H 18, Br 19 58 0.35 ( C 2- C 3), C 2- C 7, ( C 7- H 8), H 8 59 0.33 C 1- C 2, ( C 1- C 13), ( C 1-Br 19), ( C 2- C 7), C 13- C 14, ( C 14- H 15), C 1, Br 19 60 0.22 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), H 9 61 0.22 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 2 62 0.21 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 3 63 0.21 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, H 12 64 0.20 C 1- C 2, C 1- C 2, ( C 1-Br 19), ( C 1- H 20), ( C 2- C 7), ( C 2- C 7), ( C 5- C 6), C 6- C 7, C 7, Br 19 65 0.18 ( C 1- C 2), ( C 2- C 3), C 1, C 2 others 0.29 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0878 1.3535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.2347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.1188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.3535 0.0417 1.2735 0.0000 0.0000 0.0000 1.2721 0.0000 0.0000 c 1.2347 --- 1.1809 0.0000 0.0000 0.0000 1.1861 0.0000 0.0000 i 0.1188 --- 0.0926 0.0000 0.0000 0.0000 0.0860 0.0000 0.0000 3. C t 0.0000 1.2735 0.0612 1.5378 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.1809 --- 1.4704 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0926 --- 0.0673 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.5378 0.0230 1.4385 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4704 --- 1.3630 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0673 --- 0.0755 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4385 0.0415 1.4172 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3630 --- 1.3454 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0755 --- 0.0719 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4172 0.0223 1.5572 0.0000 0.9780 c 0.0000 0.0000 0.0000 0.0000 1.3454 --- 1.4976 0.0000 0.7045 i 0.0000 0.0000 0.0000 0.0000 0.0719 --- 0.0596 0.0000 0.2735 7. C t 0.0000 1.2721 0.0000 0.0000 0.0000 1.5572 0.0569 0.9676 0.0000 c 0.0000 1.1861 0.0000 0.0000 0.0000 1.4976 --- 0.7158 0.0000 i 0.0000 0.0860 0.0000 0.0000 0.0000 0.0596 --- 0.2518 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9676 0.0113 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7158 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2518 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9780 0.0000 0.0000 0.0081 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7045 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2735 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9643 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6979 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2664 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9776 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7030 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2745 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 1.1014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0525 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. 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 16. 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 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. 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 19. Br t 0.4747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.1318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2698 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 1.1014 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.0488 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2664 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 0.0115 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 0.0094 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 0.0101 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 0.0186 1.0513 0.0000 0.0000 0.0000 0.9394 c 0.0000 0.0000 0.0000 --- 0.9393 0.0000 0.0000 0.0000 0.6610 i 0.0000 0.0000 0.0000 --- 0.1120 0.0000 0.0000 0.0000 0.2784 14. C t 0.0000 0.0000 0.0000 1.0513 0.0000 0.9830 0.9708 0.9672 0.0000 c 0.0000 0.0000 0.0000 0.9393 --- 0.7089 0.7121 0.7132 0.0000 i 0.0000 0.0000 0.0000 0.1120 --- 0.2741 0.2587 0.2540 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.9830 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7089 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2741 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.9708 0.0000 0.0010 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7121 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2587 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.9672 0.0000 0.0000 0.0145 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7132 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2540 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.9394 0.0000 0.0000 0.0000 0.0000 0.0271 c 0.0000 0.0000 0.0000 0.6610 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2784 0.0000 0.0000 0.0000 0.0000 --- 19. Br t 0.0000 0.0000 0.0000 0.8769 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7597 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1171 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 0.4747 0.9565 c 0.1318 0.6867 i 0.3430 0.2698 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 0.8769 0.0000 c 0.7597 0.0000 i 0.1171 0.0000 14. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. Br t 2.5073 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0191 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8861 3.1020 0.7841 7.9477 2. C 3.8991 3.6017 0.2973 7.8815 3. C 3.7808 3.3620 0.4187 7.6839 4. C 3.9538 3.5365 0.4174 7.9536 5. C 3.8200 3.4063 0.4137 7.7228 6. C 3.9524 3.5475 0.4049 7.9494 7. C 3.7969 3.3996 0.3973 7.7075 8. H 0.9676 0.7158 0.2518 1.9579 9. H 0.9780 0.7045 0.2735 1.9723 10. H 0.9643 0.6979 0.2664 1.9516 11. H 0.9776 0.7030 0.2745 1.9739 12. H 0.9695 0.7107 0.2588 1.9592 13. C 3.9689 3.4088 0.5601 7.9749 14. C 3.9723 3.0735 0.8988 7.9445 15. H 0.9830 0.7089 0.2741 1.9660 16. H 0.9708 0.7121 0.2587 1.9436 17. H 0.9672 0.7132 0.2540 1.9633 18. H 0.9394 0.6610 0.2784 1.9329 19. Br 1.3516 0.8915 0.4601 7.7178 20. H 0.9565 0.6867 0.2698 1.9511 $NRTSTR STR ! Wgt=12.01%; rhoNL=1.94380; D(0)=0.10253 LONE 19 2 END BOND S 1 2 S 1 13 S 1 19 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 S 14 16 S 14 17 END END STR ! Wgt=11.89%; rhoNL=1.90242; D(0)=0.10143 LONE 19 2 END BOND S 1 2 S 1 13 S 1 19 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 S 14 16 S 14 17 END END STR ! Wgt=6.79%; rhoNL=1.84152; D(0)=0.09980 LONE 19 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 S 14 16 S 14 17 END END STR ! Wgt=6.72%; rhoNL=1.95063; D(0)=0.10271 LONE 19 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 S 14 16 S 14 17 END END STR ! Wgt=6.41%; rhoNL=1.99644; D(0)=0.10391 LONE 19 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 S 14 16 S 14 17 END END STR ! Wgt=6.10%; rhoNL=2.80197; D(0)=0.12309 LONE 19 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 18 S 14 15 S 14 16 S 14 17 END END STR ! Wgt=5.98%; rhoNL=2.76059; D(0)=0.12218 LONE 19 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 18 S 14 15 S 14 16 S 14 17 END END STR ! Wgt=1.47%; rhoNL=3.41442; D(0)=0.13587 LONE 19 3 END BOND S 1 2 S 1 13 S 1 19 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 D 13 14 S 13 18 S 14 15 S 14 17 END END STR ! Wgt=1.39%; rhoNL=3.83346; D(0)=0.14397 LONE 2 1 3 1 19 3 END BOND D 1 2 S 1 13 S 1 20 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 14 17 END END STR ! Wgt=1.35%; rhoNL=3.37304; D(0)=0.13505 LONE 19 3 END BOND S 1 2 S 1 13 S 1 19 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 D 13 14 S 13 18 S 14 15 S 14 17 END END STR ! Wgt=1.31%; rhoNL=3.58181; D(0)=0.13916 LONE 6 1 19 2 END BOND S 1 2 S 1 13 S 1 19 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 S 14 15 S 14 16 S 14 17 END END STR ! Wgt=1.29%; rhoNL=3.28821; D(0)=0.13334 LONE 1 1 19 3 END BOND S 1 2 S 1 13 S 1 20 D 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 14 S 13 18 S 13 19 S 14 15 S 14 16 S 14 17 END END STR ! Wgt=1.28%; rhoNL=3.59890; D(0)=0.13950 LONE 5 1 19 2 END BOND S 1 2 S 1 13 S 1 19 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 S 14 15 S 14 16 S 14 17 END END STR ! Wgt=1.27%; rhoNL=3.80097; D(0)=0.14336 LONE 2 1 7 1 19 2 END BOND S 1 13 S 1 19 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 14 S 13 18 S 13 19 S 14 15 S 14 16 S 14 17 END END STR ! Wgt=1.25%; rhoNL=3.06151; D(0)=0.12866 LONE 3 1 19 2 END BOND D 1 2 S 1 19 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 14 17 END END STR ! Wgt=1.21%; rhoNL=3.63448; D(0)=0.14018 LONE 5 1 19 2 END BOND S 1 2 S 1 13 S 1 19 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 S 14 15 S 14 16 S 14 17 END END STR ! Wgt=1.17%; rhoNL=3.06148; D(0)=0.12866 LONE 3 1 19 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 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 14 17 END END STR ! Wgt=1.17%; rhoNL=3.62512; D(0)=0.14000 LONE 4 1 19 2 END BOND S 1 2 S 1 13 S 1 19 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 S 14 15 S 14 16 S 14 17 END END STR ! Wgt=1.13%; rhoNL=3.71535; D(0)=0.14173 LONE 13 1 19 3 END BOND T 1 2 S 1 20 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 14 17 END END STR ! Wgt=1.06%; rhoNL=3.32909; D(0)=0.13417 LONE 1 1 19 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 9 S 7 8 S 13 14 S 13 18 S 13 19 S 14 15 S 14 16 S 14 17 END END STR ! Wgt=1.04%; rhoNL=2.81137; D(0)=0.12330 LONE 3 1 19 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 14 17 END END STR ! Wgt=1.03%; rhoNL=3.85862; D(0)=0.14444 LONE 1 1 19 2 END BOND S 1 13 S 1 19 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 14 S 13 18 S 13 19 S 14 15 S 14 16 S 14 17 END END STR ! Wgt=1.03%; rhoNL=3.08842; D(0)=0.12923 LONE 7 1 19 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 6 7 S 6 9 S 7 8 S 13 14 S 13 18 S 13 19 S 14 15 S 14 16 S 14 17 END END $END NBO analysis completed in 36.29 CPU seconds (42 wall seconds) Maximum scratch memory used by NBO was 54429676 words (415.27 MB) Maximum scratch memory used by G16NBO was 61101 words (0.47 MB) Opening RunExU unformatted file "/scratch/webmo-13362/533921/Gau-28934.EUF" Read unf file /scratch/webmo-13362/533921/Gau-28934.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C9H10Br(+1) NAtoms= 20 NBasis= 185 NBsUse= 185 ICharg= 1 Multip= 1 NE= 98 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= -2920.41425757 dipole= 1.679995194563 0.959511945753 0.103630937759 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C9H10Br1(1+)\BESSELMAN\15-Oct- 2020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connecti vity\\C9H10Br(+1)\\1,1\C\C,1,1.401482882\C,2,1.430426353,1,117.6675785 \C,3,1.382055123,2,120.4355535,1,177.9687106,0\C,4,1.403409245,3,119.3 484772,2,0.4515958,0\C,5,1.407978434,4,121.3574702,3,-0.10438538,0\C,2 ,1.429868775,3,119.0551191,4,-0.57360127,0\H,7,1.084544308,2,120.37833 99,3,-179.2823167,0\H,6,1.084883498,7,120.2711654,2,-179.9883729,0\H,5 ,1.086407998,4,119.4006752,3,179.8196851,0\H,4,1.084783085,5,120.18606 06,6,-179.9240693,0\H,3,1.086371567,4,120.4051829,5,-179.7696325,0\C,1 ,1.473319364,2,128.4331062,3,-179.7314869,0\C,13,1.516084702,1,117.022 9919,2,143.3682912,0\H,14,1.092694645,13,110.1080346,1,166.8988149,0\H ,14,1.096968437,13,109.0463672,1,-74.5464424,0\H,14,1.093462755,13,111 .8140866,1,45.8837922,0\H,13,1.08775912,14,113.3591685,15,-55.6502905, 0\Br,1,2.543970212,2,120.1449313,3,116.3126457,0\H,1,1.089531792,2,117 .1005785,3,-0.81880641,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-2920. 4142576\RMSD=6.555e-09\Dipole=0.420218,1.3499998,1.3246523\Quadrupole= -3.0609982,-10.5328021,13.5938002,0.2870878,4.4073198,1.4434699\PG=C01 [X(C9H10Br1)]\\@ The archive entry for this job was punched. "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 11 minutes 42.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 2.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 15 08:04:17 2020.