Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273857/Gau-411028.inp" -scrdir="/scratch/webmo-1704971/273857/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 411029. 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 11-Sep-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------------------- C6H10Br2 R,R-1,2-dibromocyclohexane ----------------------------------- Symbolic Z-matrix: Charge = 0 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 1 B5 2 A4 3 D3 0 Br 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 6 D12 0 H 2 B15 1 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 Br 1 B17 2 A16 3 D15 0 Variables: B1 1.53083 B2 1.53422 B3 1.52888 B4 1.53422 B5 1.52009 B6 1.99621 B7 1.08851 B8 1.09414 B9 1.09116 B10 1.09591 B11 1.09313 B12 1.09591 B13 1.09313 B14 1.09414 B15 1.09116 B16 1.08851 B17 1.99621 A1 111.49641 A2 110.78253 A3 110.78253 A4 111.41547 A5 111.7941 A6 110.31171 A7 108.95833 A8 108.88507 A9 109.58384 A10 110.7769 A11 109.77852 A12 109.23223 A13 108.95833 A14 108.88507 A15 111.11875 A16 108.31164 D1 55.83169 D2 -55.9698 D3 -55.12244 D4 175.88493 D5 -69.37457 D6 65.984 D7 -177.88236 D8 65.30722 D9 -177.35686 D10 -65.33043 D11 178.12437 D12 65.984 D13 -177.88236 D14 68.32734 D15 -178.48105 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 1.530826 3 6 0 1.427501 0.000000 2.093030 4 6 0 2.226422 1.182673 1.544872 5 6 0 2.231627 1.171811 0.010698 6 6 0 0.809213 1.160948 -0.555029 7 35 0 0.926871 1.097144 -2.546749 8 1 0 0.301659 2.103554 -0.358228 9 1 0 2.763768 0.285801 -0.348391 10 1 0 2.762091 2.039807 -0.384044 11 1 0 1.790226 2.120321 1.907605 12 1 0 3.256914 1.156433 1.908639 13 1 0 1.930276 -0.937139 1.828430 14 1 0 1.384517 0.033782 3.184791 15 1 0 -0.534600 0.885992 1.886289 16 1 0 -0.558665 -0.868211 1.884003 17 1 0 0.374990 -0.943618 -0.392191 18 35 0 -1.894462 0.050235 -0.627181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530826 0.000000 3 C 2.533483 1.534221 0.000000 4 C 2.956738 2.521085 1.528878 0.000000 5 C 2.520599 2.943483 2.521085 1.534221 0.000000 6 C 1.520093 2.520599 2.956738 2.533483 1.530826 7 Br 2.923824 4.323128 4.793945 4.293892 2.872021 8 H 2.155056 2.843319 3.420691 2.859112 2.174633 9 H 2.800262 3.354333 2.797826 2.162768 1.094136 10 H 3.455062 3.931500 3.475319 2.177691 1.091160 11 H 3.367437 2.800470 2.159100 1.095913 2.166278 12 H 3.948130 3.476719 2.172117 1.093129 2.157227 13 H 2.819104 2.166278 1.095913 2.159100 2.800470 14 H 3.472884 2.157227 1.093129 2.172117 3.476719 15 H 2.151480 1.094136 2.162768 2.797826 3.354333 16 H 2.148339 1.091160 2.177691 3.475319 3.931500 17 H 1.088507 2.174633 2.859112 3.420691 2.843319 18 Br 1.996213 2.872021 4.293892 4.793945 4.323128 6 7 8 9 10 6 C 0.000000 7 Br 1.996213 0.000000 8 H 1.088507 2.488649 0.000000 9 H 2.151480 2.977456 3.060441 0.000000 10 H 2.148339 2.988970 2.461393 1.754369 0.000000 11 H 2.819104 4.651188 2.711109 3.066393 2.490514 12 H 3.472884 5.028231 3.843079 2.468883 2.506311 13 H 3.367437 4.928217 4.084077 2.632269 3.801206 14 H 3.948130 5.847284 4.243763 3.801213 4.319541 15 H 2.800262 4.672506 2.686940 4.029052 4.165799 16 H 3.455062 5.069615 3.820883 4.165799 4.962663 17 H 2.155056 3.018510 3.048244 2.686940 3.820883 18 Br 2.923824 3.569409 3.018510 4.672506 5.069615 11 12 13 14 15 11 H 0.000000 12 H 1.755065 0.000000 13 H 3.061690 2.479809 0.000000 14 H 2.479809 2.528790 1.755065 0.000000 15 H 2.632269 3.801213 3.066393 2.468883 0.000000 16 H 3.801206 4.319541 2.490514 2.506311 1.754369 17 H 4.084077 4.243763 2.711109 3.843079 3.060441 18 Br 4.928217 5.847284 4.651188 5.028231 2.977456 16 17 18 16 H 0.000000 17 H 2.461393 0.000000 18 Br 2.988970 2.488649 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005852 -0.760024 0.417043 2 6 0 -0.663035 -1.313928 1.683822 3 6 0 0.005852 -0.764417 2.950495 4 6 0 -0.005852 0.764417 2.950495 5 6 0 0.663035 1.313928 1.683822 6 6 0 0.005852 0.760024 0.417043 7 35 0 0.976731 1.493709 -1.165349 8 1 0 -1.005180 1.145670 0.298984 9 1 0 1.723216 1.043476 1.681631 10 1 0 0.615562 2.403766 1.658707 11 1 0 -1.039447 1.123849 3.009789 12 1 0 0.511856 1.156157 3.829954 13 1 0 1.039447 -1.123849 3.009789 14 1 0 -0.511856 -1.156157 3.829954 15 1 0 -1.723216 -1.043476 1.681631 16 1 0 -0.615562 -2.403766 1.658707 17 1 0 1.005180 -1.145670 0.298984 18 35 0 -0.976731 -1.493709 -1.165349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8906896 0.8206483 0.4419519 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4397000000D+06 0.8129831575D-03 0.6603000000D+05 0.6284869797D-02 0.1514000000D+05 0.3191933873D-01 0.4317000000D+04 0.1287973317D+00 0.1414000000D+04 0.3945918253D+00 0.5239000000D+03 0.5412887862D+00 S 3 1.00 0.000000000000 0.5239000000D+03 0.1831076475D+00 0.2077000000D+03 0.6176257953D+00 0.8654000000D+02 0.2538106004D+00 S 1 1.00 0.000000000000 0.3052000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1298000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4412000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1862000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3932000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1400000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2957000000D+04 0.2225989272D-01 0.7003000000D+03 0.1801991316D+00 0.2246000000D+03 0.8623958439D+00 P 3 1.00 0.000000000000 0.8259000000D+02 0.3439873898D+00 0.3319000000D+02 0.5070814109D+00 0.1420000000D+02 0.2589905057D+00 P 3 1.00 0.000000000000 0.1420000000D+02 0.7965393516D-01 0.7438000000D+01 0.3734184481D+00 0.3526000000D+01 0.6049298854D+00 P 1 1.00 0.000000000000 0.1595000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8462000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3186000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1096000000D+00 0.1000000000D+01 D 4 1.00 0.000000000000 0.1348000000D+03 0.1830939254D-01 0.3639000000D+02 0.1349955212D+00 0.1216000000D+02 0.4260858635D+00 0.4341000000D+01 0.6042799515D+00 D 1 1.00 0.000000000000 0.1535000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2255000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.4397000000D+06 0.8129831575D-03 0.6603000000D+05 0.6284869797D-02 0.1514000000D+05 0.3191933873D-01 0.4317000000D+04 0.1287973317D+00 0.1414000000D+04 0.3945918253D+00 0.5239000000D+03 0.5412887862D+00 S 3 1.00 0.000000000000 0.5239000000D+03 0.1831076475D+00 0.2077000000D+03 0.6176257953D+00 0.8654000000D+02 0.2538106004D+00 S 1 1.00 0.000000000000 0.3052000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1298000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4412000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1862000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3932000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1400000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2957000000D+04 0.2225989272D-01 0.7003000000D+03 0.1801991316D+00 0.2246000000D+03 0.8623958439D+00 P 3 1.00 0.000000000000 0.8259000000D+02 0.3439873898D+00 0.3319000000D+02 0.5070814109D+00 0.1420000000D+02 0.2589905057D+00 P 3 1.00 0.000000000000 0.1420000000D+02 0.7965393516D-01 0.7438000000D+01 0.3734184481D+00 0.3526000000D+01 0.6049298854D+00 P 1 1.00 0.000000000000 0.1595000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8462000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3186000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1096000000D+00 0.1000000000D+01 D 4 1.00 0.000000000000 0.1348000000D+03 0.1830939254D-01 0.3639000000D+02 0.1349955212D+00 0.1216000000D+02 0.4260858635D+00 0.4341000000D+01 0.6042799515D+00 D 1 1.00 0.000000000000 0.1535000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2255000000D+00 0.1000000000D+01 **** There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted cartesian basis functions of B symmetry. There are 164 symmetry adapted basis functions of A symmetry. There are 164 symmetry adapted basis functions of B symmetry. 328 basis functions, 532 primitive gaussians, 348 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 927.8745704380 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 328 RedAO= T EigKep= 1.37D-05 NBF= 164 164 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 164 164 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -5383.03219789 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80526-482.80526 -62.45967 -62.45967 -56.27947 Alpha occ. eigenvalues -- -56.27947 -56.27560 -56.27560 -56.27551 -56.27551 Alpha occ. eigenvalues -- -10.24722 -10.24698 -10.19260 -10.19259 -10.18736 Alpha occ. eigenvalues -- -10.18712 -8.67813 -8.67813 -6.50910 -6.50910 Alpha occ. eigenvalues -- -6.49675 -6.49675 -6.49646 -6.49646 -2.61937 Alpha occ. eigenvalues -- -2.61934 -2.61594 -2.61591 -2.61572 -2.61568 Alpha occ. eigenvalues -- -2.60589 -2.60588 -2.60586 -2.60585 -0.88099 Alpha occ. eigenvalues -- -0.80522 -0.80070 -0.74467 -0.72212 -0.63593 Alpha occ. eigenvalues -- -0.61956 -0.58635 -0.49943 -0.47603 -0.47164 Alpha occ. eigenvalues -- -0.45273 -0.42509 -0.40682 -0.40213 -0.37859 Alpha occ. eigenvalues -- -0.37715 -0.34889 -0.33656 -0.33265 -0.29090 Alpha occ. eigenvalues -- -0.28586 -0.28029 -0.26983 Alpha virt. eigenvalues -- -0.04118 -0.01254 0.00033 0.00720 0.01246 Alpha virt. eigenvalues -- 0.01466 0.04198 0.04433 0.04721 0.04856 Alpha virt. eigenvalues -- 0.04907 0.06477 0.06662 0.07143 0.07617 Alpha virt. eigenvalues -- 0.07632 0.08352 0.08811 0.10405 0.10639 Alpha virt. eigenvalues -- 0.11244 0.11748 0.11966 0.12469 0.13834 Alpha virt. eigenvalues -- 0.14814 0.14862 0.15043 0.16474 0.17032 Alpha virt. eigenvalues -- 0.17533 0.17972 0.18282 0.18883 0.19460 Alpha virt. eigenvalues -- 0.20906 0.21012 0.21520 0.22206 0.22849 Alpha virt. eigenvalues -- 0.24099 0.24172 0.25308 0.25582 0.26511 Alpha virt. eigenvalues -- 0.27478 0.28917 0.29178 0.30629 0.30794 Alpha virt. eigenvalues -- 0.34529 0.34740 0.34885 0.35977 0.36080 Alpha virt. eigenvalues -- 0.36446 0.36819 0.38652 0.40356 0.41609 Alpha virt. eigenvalues -- 0.41947 0.43528 0.43701 0.44590 0.46091 Alpha virt. eigenvalues -- 0.47092 0.48452 0.49125 0.50734 0.51368 Alpha virt. eigenvalues -- 0.53214 0.53464 0.54731 0.56021 0.56924 Alpha virt. eigenvalues -- 0.58955 0.59523 0.60214 0.60820 0.62072 Alpha virt. eigenvalues -- 0.62853 0.63468 0.64447 0.65599 0.68807 Alpha virt. eigenvalues -- 0.69459 0.70018 0.70815 0.72163 0.72569 Alpha virt. eigenvalues -- 0.72589 0.74269 0.75985 0.76094 0.78130 Alpha virt. eigenvalues -- 0.82967 0.84130 0.85625 0.88508 0.88703 Alpha virt. eigenvalues -- 0.91270 0.92023 0.93188 0.97578 0.99512 Alpha virt. eigenvalues -- 1.03150 1.03536 1.06549 1.07704 1.07866 Alpha virt. eigenvalues -- 1.09936 1.17600 1.18267 1.21341 1.23436 Alpha virt. eigenvalues -- 1.24343 1.25174 1.25881 1.28485 1.29386 Alpha virt. eigenvalues -- 1.29664 1.32962 1.33223 1.34407 1.38653 Alpha virt. eigenvalues -- 1.39070 1.39593 1.40350 1.43091 1.48030 Alpha virt. eigenvalues -- 1.51408 1.55140 1.71138 1.73630 1.76287 Alpha virt. eigenvalues -- 1.76577 1.78734 1.80748 1.82350 1.84165 Alpha virt. eigenvalues -- 1.85770 1.87285 1.87470 1.89816 1.91618 Alpha virt. eigenvalues -- 1.92608 1.95327 1.96490 1.98150 1.98377 Alpha virt. eigenvalues -- 2.00795 2.04305 2.04636 2.06974 2.10659 Alpha virt. eigenvalues -- 2.11681 2.13978 2.14457 2.14612 2.15612 Alpha virt. eigenvalues -- 2.19955 2.21501 2.22234 2.27614 2.27888 Alpha virt. eigenvalues -- 2.31425 2.31441 2.33628 2.35336 2.36725 Alpha virt. eigenvalues -- 2.37230 2.39883 2.42383 2.47774 2.51865 Alpha virt. eigenvalues -- 2.53695 2.61136 2.63145 2.70229 2.71926 Alpha virt. eigenvalues -- 2.73981 2.77613 2.80290 2.82546 2.82551 Alpha virt. eigenvalues -- 2.84530 2.85254 2.88535 2.96001 2.96823 Alpha virt. eigenvalues -- 2.99433 3.07210 3.10615 3.24708 3.25285 Alpha virt. eigenvalues -- 3.25392 3.30458 3.31920 3.34773 3.41415 Alpha virt. eigenvalues -- 3.42972 3.44622 3.45812 3.46782 3.47241 Alpha virt. eigenvalues -- 3.49262 3.50093 3.56209 3.56488 3.57794 Alpha virt. eigenvalues -- 3.58384 3.60054 3.60760 3.61995 3.64364 Alpha virt. eigenvalues -- 3.64719 3.68338 3.70078 3.70706 3.73275 Alpha virt. eigenvalues -- 3.74725 3.83277 3.85500 3.86912 4.07242 Alpha virt. eigenvalues -- 4.07837 4.21943 4.22118 4.24902 4.27504 Alpha virt. eigenvalues -- 4.36355 4.36433 4.45272 4.45396 4.47210 Alpha virt. eigenvalues -- 4.52831 6.19396 6.23003 6.25827 6.27032 Alpha virt. eigenvalues -- 6.29607 6.34627 6.34787 6.38543 6.40552 Alpha virt. eigenvalues -- 6.42344 6.86303 6.93284 7.59775 7.59900 Alpha virt. eigenvalues -- 7.60445 7.66379 7.74777 7.84826 23.81033 Alpha virt. eigenvalues -- 23.82659 23.93721 23.97060 23.97515 24.05206 Alpha virt. eigenvalues -- 48.06485 48.11686 289.80718 289.80775 289.81617 Alpha virt. eigenvalues -- 289.86854 289.99043 290.085311020.887251020.95403 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.80526-482.80526 -62.45967 -62.45967 -56.27947 1 1 C 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 2 2S -0.00000 0.00000 -0.00000 0.00001 -0.00001 3 2PX -0.00000 0.00000 -0.00000 0.00003 -0.00000 4 2PY 0.00000 0.00000 0.00000 0.00002 0.00002 5 2PZ -0.00000 0.00000 -0.00003 0.00001 0.00000 6 3S -0.00000 0.00000 -0.00005 0.00001 -0.00017 7 3PX -0.00000 -0.00001 -0.00000 -0.00007 0.00004 8 3PY -0.00000 -0.00000 -0.00005 -0.00004 -0.00002 9 3PZ 0.00000 0.00000 0.00005 0.00004 0.00001 10 4S 0.00003 -0.00008 0.00046 -0.00109 0.00122 11 4PX 0.00001 0.00001 0.00007 0.00008 -0.00141 12 4PY -0.00002 -0.00000 -0.00025 -0.00006 -0.00066 13 4PZ -0.00003 0.00000 -0.00044 0.00007 -0.00136 14 5S 0.00041 -0.00076 0.00575 -0.01077 0.00214 15 5PX -0.00011 0.00008 -0.00154 0.00119 -0.00098 16 5PY -0.00004 -0.00010 -0.00054 -0.00135 0.00008 17 5PZ -0.00001 0.00003 -0.00008 0.00046 0.00101 18 6D 0 0.00000 -0.00000 0.00001 -0.00002 -0.00000 19 6D+1 0.00000 -0.00000 0.00003 -0.00001 -0.00001 20 6D-1 0.00000 -0.00000 0.00003 -0.00000 0.00001 21 6D+2 0.00000 0.00000 0.00001 0.00000 -0.00001 22 6D-2 0.00000 -0.00000 0.00001 -0.00002 0.00001 23 7D 0 -0.00000 0.00000 -0.00002 0.00006 0.00017 24 7D+1 -0.00001 0.00000 -0.00010 0.00000 0.00036 25 7D-1 -0.00000 -0.00000 -0.00003 -0.00004 0.00026 26 7D+2 0.00000 -0.00000 0.00000 -0.00001 0.00007 27 7D-2 -0.00001 0.00001 -0.00008 0.00010 0.00005 28 2 C 1S -0.00000 -0.00000 -0.00000 -0.00000 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0.014700 -0.055999 0.271167 8 H -0.068874 -0.027767 0.009667 -0.031745 -0.058145 0.507079 9 H -0.003587 -0.003965 -0.004456 -0.070896 0.450203 -0.029922 10 H -0.000196 -0.001772 0.012499 -0.044949 0.437748 -0.038675 11 H 0.008597 -0.013039 -0.055941 0.457475 -0.067360 0.008796 12 H 0.000263 0.013016 -0.039378 0.424365 -0.038003 -0.000466 13 H 0.008796 -0.067360 0.457475 -0.055941 -0.013039 0.008597 14 H -0.000466 -0.038003 0.424365 -0.039378 0.013016 0.000263 15 H -0.029922 0.450203 -0.070896 -0.004456 -0.003965 -0.003587 16 H -0.038675 0.437748 -0.044949 0.012499 -0.001772 -0.000196 17 H 0.507079 -0.058145 -0.031745 0.009667 -0.027767 -0.068874 18 Br 0.271167 -0.055999 0.014700 -0.007456 -0.000403 -0.074330 7 8 9 10 11 12 1 C -0.074330 -0.068874 -0.003587 -0.000196 0.008597 0.000263 2 C -0.000403 -0.027767 -0.003965 -0.001772 -0.013039 0.013016 3 C -0.007456 0.009667 -0.004456 0.012499 -0.055941 -0.039378 4 C 0.014700 -0.031745 -0.070896 -0.044949 0.457475 0.424365 5 C -0.055999 -0.058145 0.450203 0.437748 -0.067360 -0.038003 6 C 0.271167 0.507079 -0.029922 -0.038675 0.008796 -0.000466 7 Br 34.925127 -0.022357 0.004426 -0.005573 0.001276 -0.001673 8 H -0.022357 0.531194 0.005844 -0.007526 0.000309 -0.000003 9 H 0.004426 0.005844 0.552968 -0.033493 0.006692 -0.006314 10 H -0.005573 -0.007526 -0.033493 0.559778 -0.005727 -0.004291 11 H 0.001276 0.000309 0.006692 -0.005727 0.581949 -0.037668 12 H -0.001673 -0.000003 -0.006314 -0.004291 -0.037668 0.585149 13 H 0.000633 -0.000306 0.000343 -0.000006 0.007167 -0.006626 14 H 0.000162 -0.000007 -0.000051 -0.000324 -0.006626 -0.004012 15 H 0.001201 0.000566 -0.000238 -0.000018 0.000343 -0.000051 16 H -0.001145 -0.000053 -0.000018 0.000111 -0.000006 -0.000324 17 H 0.003828 0.006152 0.000566 -0.000053 -0.000306 -0.000007 18 Br -0.011271 0.003828 0.001201 -0.001145 0.000633 0.000162 13 14 15 16 17 18 1 C 0.008796 -0.000466 -0.029922 -0.038675 0.507079 0.271167 2 C -0.067360 -0.038003 0.450203 0.437748 -0.058145 -0.055999 3 C 0.457475 0.424365 -0.070896 -0.044949 -0.031745 0.014700 4 C -0.055941 -0.039378 -0.004456 0.012499 0.009667 -0.007456 5 C -0.013039 0.013016 -0.003965 -0.001772 -0.027767 -0.000403 6 C 0.008597 0.000263 -0.003587 -0.000196 -0.068874 -0.074330 7 Br 0.000633 0.000162 0.001201 -0.001145 0.003828 -0.011271 8 H -0.000306 -0.000007 0.000566 -0.000053 0.006152 0.003828 9 H 0.000343 -0.000051 -0.000238 -0.000018 0.000566 0.001201 10 H -0.000006 -0.000324 -0.000018 0.000111 -0.000053 -0.001145 11 H 0.007167 -0.006626 0.000343 -0.000006 -0.000306 0.000633 12 H -0.006626 -0.004012 -0.000051 -0.000324 -0.000007 0.000162 13 H 0.581949 -0.037668 0.006692 -0.005727 0.000309 0.001276 14 H -0.037668 0.585149 -0.006314 -0.004291 -0.000003 -0.001673 15 H 0.006692 -0.006314 0.552968 -0.033493 0.005844 0.004426 16 H -0.005727 -0.004291 -0.033493 0.559778 -0.007526 -0.005573 17 H 0.000309 -0.000003 0.005844 -0.007526 0.531194 -0.022357 18 Br 0.001276 -0.001673 0.004426 -0.005573 -0.022357 34.925127 Mulliken charges: 1 1 C -0.001317 2 C -0.327613 3 C -0.274506 4 C -0.274506 5 C -0.327613 6 C -0.001317 7 Br -0.042315 8 H 0.152145 9 H 0.130697 10 H 0.133613 11 H 0.113438 12 H 0.115859 13 H 0.113438 14 H 0.115859 15 H 0.130697 16 H 0.133613 17 H 0.152145 18 Br -0.042315 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.150828 2 C -0.063303 3 C -0.045209 4 C -0.045209 5 C -0.063303 6 C 0.150828 7 Br -0.042315 18 Br -0.042315 Electronic spatial extent (au): = 2276.0630 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 3.8598 Tot= 3.8598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.0678 YY= -77.3857 ZZ= -72.6486 XY= -2.4641 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7005 YY= -2.0183 ZZ= 2.7188 XY= -2.4641 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -63.9495 XYY= -0.0000 XXY= 0.0000 XXZ= -21.9703 XZZ= 0.0000 YZZ= 0.0000 YYZ= -17.5807 XYZ= 0.0564 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.3684 YYYY= -875.9495 ZZZZ= -1337.0347 XXXY= -202.9308 XXXZ= 0.0000 YYYX= -202.9700 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -209.2639 XXZZ= -281.7219 YYZZ= -362.2540 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -51.0629 N-N= 9.278745704380D+02 E-N=-1.470635972618D+04 KE= 5.376270078183D+03 Symmetry A KE= 2.690288636112D+03 Symmetry B KE= 2.685981442071D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.805259 595.073720 2 O -482.805259 595.073742 3 O -62.459675 116.676552 4 O -62.459674 116.676444 5 O -56.279469 116.512044 6 O -56.279467 116.512954 7 O -56.275603 116.520189 8 O -56.275603 116.520264 9 O -56.275510 116.519877 10 O -56.275509 116.520244 11 O -10.247216 15.959738 12 O -10.246983 15.961216 13 O -10.192604 15.954961 14 O -10.192595 15.956089 15 O -10.187357 15.954561 16 O -10.187122 15.957505 17 O -8.678131 28.028761 18 O -8.678128 28.028913 19 O -6.509096 25.955844 20 O -6.509096 25.955645 21 O -6.496748 25.987218 22 O -6.496748 25.987207 23 O -6.496462 25.987985 24 O -6.496462 25.988015 25 O -2.619366 21.473594 26 O -2.619342 21.475418 27 O -2.615939 21.489769 28 O -2.615906 21.492065 29 O -2.615722 21.489817 30 O -2.615685 21.492204 31 O -2.605889 21.516982 32 O -2.605877 21.517524 33 O -2.605863 21.518581 34 O -2.605846 21.519823 35 O -0.880985 1.541241 36 O -0.805224 2.047297 37 O -0.800700 2.411437 38 O -0.744669 2.572501 39 O -0.722117 2.830610 40 O -0.635927 1.507827 41 O -0.619557 1.728670 42 O -0.586346 1.110723 43 O -0.499431 1.157524 44 O -0.476033 1.041404 45 O -0.471645 1.091276 46 O -0.452730 1.441571 47 O -0.425091 1.383753 48 O -0.406824 1.472831 49 O -0.402132 1.497773 50 O -0.378589 1.556114 51 O -0.377151 1.167695 52 O -0.348895 1.178144 53 O -0.336558 1.643647 54 O -0.332650 1.987970 55 O -0.290903 2.491128 56 O -0.285858 2.613950 57 O -0.280293 2.615177 58 O -0.269827 2.789309 59 V -0.041179 1.826539 60 V -0.012542 1.982325 61 V 0.000335 0.545900 62 V 0.007205 0.358323 63 V 0.012460 0.326547 64 V 0.014663 0.385760 65 V 0.041984 0.443571 66 V 0.044327 0.343913 67 V 0.047208 0.427309 68 V 0.048557 0.385898 69 V 0.049072 0.445666 70 V 0.064773 0.483102 71 V 0.066618 0.339074 72 V 0.071430 0.317228 73 V 0.076166 0.503285 74 V 0.076318 0.417649 75 V 0.083518 0.334356 76 V 0.088113 0.344642 77 V 0.104054 0.477218 78 V 0.106387 0.429902 79 V 0.112437 0.385477 80 V 0.117484 0.459066 81 V 0.119662 0.436813 82 V 0.124689 0.591129 83 V 0.138340 0.448230 84 V 0.148137 0.600533 85 V 0.148618 0.705912 86 V 0.150430 0.579573 87 V 0.164737 0.759968 88 V 0.170317 0.603299 89 V 0.175326 0.788270 90 V 0.179720 1.008907 91 V 0.182816 0.765341 92 V 0.188834 0.965583 93 V 0.194599 0.859211 94 V 0.209064 0.709708 95 V 0.210123 0.824267 96 V 0.215196 0.701965 97 V 0.222064 1.139991 98 V 0.228486 1.017291 99 V 0.240994 1.100708 100 V 0.241721 0.905263 101 V 0.253075 1.172613 102 V 0.255817 1.206569 103 V 0.265108 1.240434 104 V 0.274783 1.039992 105 V 0.289166 0.940943 106 V 0.291781 1.027963 107 V 0.306291 1.104478 108 V 0.307941 0.894328 109 V 0.345288 1.448563 110 V 0.347399 1.413004 111 V 0.348849 1.357909 112 V 0.359771 1.576438 113 V 0.360803 1.569630 114 V 0.364459 1.469174 115 V 0.368188 1.450686 116 V 0.386520 1.430018 117 V 0.403558 1.774551 118 V 0.416093 1.929759 119 V 0.419466 1.235343 120 V 0.435275 1.789119 121 V 0.437013 1.734994 122 V 0.445900 2.070181 123 V 0.460910 1.210152 124 V 0.470921 1.632822 125 V 0.484519 1.525289 126 V 0.491248 1.903489 127 V 0.507340 1.381743 128 V 0.513680 1.708698 129 V 0.532141 1.593517 130 V 0.534644 2.261553 131 V 0.547306 1.918686 132 V 0.560215 1.955479 133 V 0.569244 1.605060 134 V 0.589546 2.111532 135 V 0.595229 1.608671 136 V 0.602142 1.820666 137 V 0.608201 1.489710 138 V 0.620724 1.652019 139 V 0.628534 1.675448 140 V 0.634682 1.898831 141 V 0.644466 1.706889 142 V 0.655988 1.726035 143 V 0.688072 1.909314 144 V 0.694592 1.845549 145 V 0.700180 1.884050 146 V 0.708146 1.884607 147 V 0.721633 1.898096 148 V 0.725690 1.869802 149 V 0.725885 1.839270 150 V 0.742685 1.843078 151 V 0.759848 1.938463 152 V 0.760939 1.804186 153 V 0.781295 1.856176 154 V 0.829673 1.727636 155 V 0.841299 2.169837 156 V 0.856247 1.934794 157 V 0.885085 1.703663 158 V 0.887030 2.012718 159 V 0.912696 2.791024 160 V 0.920235 2.021590 161 V 0.931879 1.741048 162 V 0.975782 1.975857 163 V 0.995121 2.537908 164 V 1.031504 2.091155 165 V 1.035356 1.940717 166 V 1.065485 2.073621 167 V 1.077043 1.849586 168 V 1.078662 1.886067 169 V 1.099356 1.893657 170 V 1.176003 2.062259 171 V 1.182667 2.083320 172 V 1.213406 2.011822 173 V 1.234359 2.164301 174 V 1.243431 2.353310 175 V 1.251744 2.289391 176 V 1.258809 2.294807 177 V 1.284855 2.319622 178 V 1.293861 2.248339 179 V 1.296639 2.147311 180 V 1.329617 2.426426 181 V 1.332225 2.368186 182 V 1.344065 2.328847 183 V 1.386532 2.393812 184 V 1.390700 2.523039 185 V 1.395929 2.680136 186 V 1.403504 2.417090 187 V 1.430912 2.545378 188 V 1.480295 3.106976 189 V 1.514081 2.938346 190 V 1.551402 2.804929 191 V 1.711381 2.655412 192 V 1.736297 2.619141 193 V 1.762874 3.543956 194 V 1.765765 2.981489 195 V 1.787337 2.985155 196 V 1.807477 4.987825 197 V 1.823504 4.078061 198 V 1.841648 4.255426 199 V 1.857701 6.113668 200 V 1.872855 6.118552 201 V 1.874701 3.995121 202 V 1.898158 3.304814 203 V 1.916176 6.000325 204 V 1.926079 5.723590 205 V 1.953269 5.287816 206 V 1.964903 5.593035 207 V 1.981495 4.584115 208 V 1.983771 5.881161 209 V 2.007948 5.722822 210 V 2.043050 5.933094 211 V 2.046357 4.814613 212 V 2.069744 4.429665 213 V 2.106594 5.584787 214 V 2.116806 5.099257 215 V 2.139776 5.129612 216 V 2.144570 5.887762 217 V 2.146122 3.899007 218 V 2.156121 4.761148 219 V 2.199554 3.891001 220 V 2.215010 3.655020 221 V 2.222337 3.898777 222 V 2.276138 5.465419 223 V 2.278881 4.201082 224 V 2.314253 4.054363 225 V 2.314409 4.329226 226 V 2.336285 3.944683 227 V 2.353362 4.448454 228 V 2.367255 4.341378 229 V 2.372296 4.813615 230 V 2.398829 3.960149 231 V 2.423829 4.305283 232 V 2.477736 3.897462 233 V 2.518649 4.273810 234 V 2.536951 3.678006 235 V 2.611361 4.048356 236 V 2.631449 3.843566 237 V 2.702291 4.321889 238 V 2.719257 4.286373 239 V 2.739811 4.144147 240 V 2.776131 4.821904 241 V 2.802903 4.862227 242 V 2.825465 5.031404 243 V 2.825511 5.014061 244 V 2.845305 5.421710 245 V 2.852543 6.242956 246 V 2.885349 5.195267 247 V 2.960010 4.958418 248 V 2.968229 5.247419 249 V 2.994328 5.184434 250 V 3.072104 6.244076 251 V 3.106154 5.372133 252 V 3.247076 6.053362 253 V 3.252855 6.165158 254 V 3.253922 6.133290 255 V 3.304583 5.763389 256 V 3.319204 6.002158 257 V 3.347726 5.787679 258 V 3.414151 5.655655 259 V 3.429719 5.572309 260 V 3.446219 5.294616 261 V 3.458118 5.446079 262 V 3.467816 5.631776 263 V 3.472410 5.509106 264 V 3.492618 5.959500 265 V 3.500934 5.625002 266 V 3.562093 5.560623 267 V 3.564879 5.362135 268 V 3.577939 5.539704 269 V 3.583835 5.608715 270 V 3.600539 5.562176 271 V 3.607603 5.460678 272 V 3.619950 5.457040 273 V 3.643639 6.132057 274 V 3.647192 6.279811 275 V 3.683375 6.057555 276 V 3.700783 6.248929 277 V 3.707062 6.162576 278 V 3.732749 5.516475 279 V 3.747249 5.623829 280 V 3.832775 5.503332 281 V 3.855002 6.033149 282 V 3.869117 6.012037 283 V 4.072422 6.118173 284 V 4.078366 6.004438 285 V 4.219429 6.188667 286 V 4.221181 6.097286 287 V 4.249024 6.310440 288 V 4.275042 6.485421 289 V 4.363553 6.801010 290 V 4.364326 6.803273 291 V 4.452720 7.091010 292 V 4.453957 7.224997 293 V 4.472096 7.253592 294 V 4.528306 7.373309 295 V 6.193963 20.554594 296 V 6.230031 20.523647 297 V 6.258270 20.564441 298 V 6.270323 20.520200 299 V 6.296074 20.537966 300 V 6.346265 20.793963 301 V 6.347873 20.497153 302 V 6.385434 20.989420 303 V 6.405522 20.641341 304 V 6.423445 21.542379 305 V 6.863033 29.656593 306 V 6.932839 29.472768 307 V 7.597749 31.015278 308 V 7.599003 31.012282 309 V 7.604446 31.014038 310 V 7.663795 31.048459 311 V 7.747774 31.200124 312 V 7.848261 31.262129 313 V 23.810331 60.247693 314 V 23.826594 60.342981 315 V 23.937208 60.365392 316 V 23.970596 60.344228 317 V 23.975147 60.356234 318 V 24.052059 60.440887 319 V 48.064852 178.503921 320 V 48.116861 178.539770 321 V 289.807185 757.841798 322 V 289.807745 757.842222 323 V 289.816165 757.849362 324 V 289.868538 757.891488 325 V 289.990432 757.996220 326 V 290.085307 758.073482 327 V 1020.887252 2598.668417 328 V 1020.954030 2598.744206 Total kinetic energy from orbitals= 5.376270078183D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H10Br2 R,R-1,2-dibromocyclohexane Storage needed: 324388 in NPA, 431697 in NBO (********** available) GSVD: LWork= 44224 too small for GESVD, short by 80912 words or 80912 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99887 -10.11326 2 C 1 S Val( 2S) 1.04618 -0.32032 3 C 1 S Ryd( 3S) 0.00204 0.75739 4 C 1 S Ryd( 4S) 0.00174 1.09164 5 C 1 S Ryd( 5S) 0.00001 23.48429 6 C 1 px Val( 2p) 1.13413 -0.14371 7 C 1 px Ryd( 4p) 0.00621 0.61645 8 C 1 px Ryd( 3p) 0.00064 0.51298 9 C 1 px Ryd( 5p) 0.00019 3.23157 10 C 1 py Val( 2p) 1.05566 -0.15009 11 C 1 py Ryd( 4p) 0.00455 0.52280 12 C 1 py Ryd( 3p) 0.00068 0.42324 13 C 1 py Ryd( 5p) 0.00015 3.22767 14 C 1 pz Val( 2p) 0.98717 -0.17667 15 C 1 pz Ryd( 4p) 0.00524 0.62645 16 C 1 pz Ryd( 3p) 0.00056 0.47636 17 C 1 pz Ryd( 5p) 0.00012 3.06226 18 C 1 dxy Ryd( 3d) 0.00100 1.24420 19 C 1 dxy Ryd( 4d) 0.00033 3.49480 20 C 1 dxz Ryd( 3d) 0.00257 1.21482 21 C 1 dxz Ryd( 4d) 0.00016 3.49206 22 C 1 dyz Ryd( 3d) 0.00127 1.20648 23 C 1 dyz Ryd( 4d) 0.00028 3.51685 24 C 1 dx2y2 Ryd( 3d) 0.00244 1.36352 25 C 1 dx2y2 Ryd( 4d) 0.00012 3.66537 26 C 1 dz2 Ryd( 3d) 0.00254 1.24897 27 C 1 dz2 Ryd( 4d) 0.00013 3.62277 28 C 2 S Cor( 1S) 1.99919 -10.04574 29 C 2 S Val( 2S) 1.02018 -0.24642 30 C 2 S Ryd( 3S) 0.00208 0.80434 31 C 2 S Ryd( 4S) 0.00058 0.97101 32 C 2 S Ryd( 5S) 0.00000 23.26366 33 C 2 px Val( 2p) 1.15693 -0.11166 34 C 2 px Ryd( 4p) 0.00209 0.53480 35 C 2 px Ryd( 3p) 0.00037 0.36847 36 C 2 px Ryd( 5p) 0.00007 3.21355 37 C 2 py Val( 2p) 1.18732 -0.11265 38 C 2 py Ryd( 4p) 0.00673 0.67556 39 C 2 py Ryd( 3p) 0.00058 0.33633 40 C 2 py Ryd( 5p) 0.00004 3.32711 41 C 2 pz Val( 2p) 1.01625 -0.10468 42 C 2 pz Ryd( 4p) 0.00331 0.54407 43 C 2 pz Ryd( 3p) 0.00061 0.43325 44 C 2 pz Ryd( 5p) 0.00018 3.21159 45 C 2 dxy Ryd( 3d) 0.00127 1.43117 46 C 2 dxy Ryd( 4d) 0.00017 3.17463 47 C 2 dxz Ryd( 3d) 0.00114 1.51603 48 C 2 dxz Ryd( 4d) 0.00018 3.28386 49 C 2 dyz Ryd( 3d) 0.00089 1.47052 50 C 2 dyz Ryd( 4d) 0.00021 3.23662 51 C 2 dx2y2 Ryd( 3d) 0.00140 1.53413 52 C 2 dx2y2 Ryd( 4d) 0.00015 3.46208 53 C 2 dz2 Ryd( 3d) 0.00085 1.58425 54 C 2 dz2 Ryd( 4d) 0.00034 3.44388 55 C 3 S Cor( 1S) 1.99928 -10.04512 56 C 3 S Val( 2S) 1.02041 -0.24092 57 C 3 S Ryd( 3S) 0.00129 0.65080 58 C 3 S Ryd( 4S) 0.00057 1.09363 59 C 3 S Ryd( 5S) 0.00000 23.28647 60 C 3 px Val( 2p) 1.17412 -0.10117 61 C 3 px Ryd( 4p) 0.00280 0.64535 62 C 3 px Ryd( 3p) 0.00023 0.29411 63 C 3 px Ryd( 5p) 0.00007 3.24983 64 C 3 py Val( 2p) 1.05880 -0.09787 65 C 3 py Ryd( 4p) 0.00187 0.56006 66 C 3 py Ryd( 3p) 0.00073 0.37729 67 C 3 py Ryd( 5p) 0.00013 3.17034 68 C 3 pz Val( 2p) 1.11254 -0.10306 69 C 3 pz Ryd( 4p) 0.00375 0.62687 70 C 3 pz Ryd( 3p) 0.00071 0.32439 71 C 3 pz Ryd( 5p) 0.00009 3.23642 72 C 3 dxy Ryd( 3d) 0.00044 1.60956 73 C 3 dxy Ryd( 4d) 0.00026 2.99645 74 C 3 dxz Ryd( 3d) 0.00100 1.66232 75 C 3 dxz Ryd( 4d) 0.00018 3.14604 76 C 3 dyz Ryd( 3d) 0.00043 1.64897 77 C 3 dyz Ryd( 4d) 0.00036 3.17327 78 C 3 dx2y2 Ryd( 3d) 0.00151 1.70894 79 C 3 dx2y2 Ryd( 4d) 0.00007 3.29677 80 C 3 dz2 Ryd( 3d) 0.00109 1.67756 81 C 3 dz2 Ryd( 4d) 0.00011 3.27139 82 C 4 S Cor( 1S) 1.99928 -10.04512 83 C 4 S Val( 2S) 1.02041 -0.24092 84 C 4 S Ryd( 3S) 0.00129 0.65080 85 C 4 S Ryd( 4S) 0.00057 1.09363 86 C 4 S Ryd( 5S) 0.00000 23.28647 87 C 4 px Val( 2p) 1.17412 -0.10117 88 C 4 px Ryd( 4p) 0.00280 0.64535 89 C 4 px Ryd( 3p) 0.00023 0.29411 90 C 4 px Ryd( 5p) 0.00007 3.24983 91 C 4 py Val( 2p) 1.05880 -0.09787 92 C 4 py Ryd( 4p) 0.00187 0.56006 93 C 4 py Ryd( 3p) 0.00073 0.37729 94 C 4 py Ryd( 5p) 0.00013 3.17034 95 C 4 pz Val( 2p) 1.11254 -0.10306 96 C 4 pz Ryd( 4p) 0.00375 0.62687 97 C 4 pz Ryd( 3p) 0.00071 0.32439 98 C 4 pz Ryd( 5p) 0.00009 3.23642 99 C 4 dxy Ryd( 3d) 0.00044 1.60956 100 C 4 dxy Ryd( 4d) 0.00026 2.99645 101 C 4 dxz Ryd( 3d) 0.00100 1.66232 102 C 4 dxz Ryd( 4d) 0.00018 3.14604 103 C 4 dyz Ryd( 3d) 0.00043 1.64897 104 C 4 dyz Ryd( 4d) 0.00036 3.17327 105 C 4 dx2y2 Ryd( 3d) 0.00151 1.70894 106 C 4 dx2y2 Ryd( 4d) 0.00007 3.29677 107 C 4 dz2 Ryd( 3d) 0.00109 1.67756 108 C 4 dz2 Ryd( 4d) 0.00011 3.27139 109 C 5 S Cor( 1S) 1.99919 -10.04574 110 C 5 S Val( 2S) 1.02018 -0.24642 111 C 5 S Ryd( 3S) 0.00208 0.80434 112 C 5 S Ryd( 4S) 0.00058 0.97101 113 C 5 S Ryd( 5S) 0.00000 23.26366 114 C 5 px Val( 2p) 1.15693 -0.11166 115 C 5 px Ryd( 4p) 0.00209 0.53480 116 C 5 px Ryd( 3p) 0.00037 0.36847 117 C 5 px Ryd( 5p) 0.00007 3.21355 118 C 5 py Val( 2p) 1.18732 -0.11265 119 C 5 py Ryd( 4p) 0.00673 0.67556 120 C 5 py Ryd( 3p) 0.00058 0.33633 121 C 5 py Ryd( 5p) 0.00004 3.32711 122 C 5 pz Val( 2p) 1.01625 -0.10468 123 C 5 pz Ryd( 4p) 0.00331 0.54407 124 C 5 pz Ryd( 3p) 0.00061 0.43325 125 C 5 pz Ryd( 5p) 0.00018 3.21159 126 C 5 dxy Ryd( 3d) 0.00127 1.43117 127 C 5 dxy Ryd( 4d) 0.00017 3.17463 128 C 5 dxz Ryd( 3d) 0.00114 1.51603 129 C 5 dxz Ryd( 4d) 0.00018 3.28386 130 C 5 dyz Ryd( 3d) 0.00089 1.47052 131 C 5 dyz Ryd( 4d) 0.00021 3.23662 132 C 5 dx2y2 Ryd( 3d) 0.00140 1.53413 133 C 5 dx2y2 Ryd( 4d) 0.00015 3.46208 134 C 5 dz2 Ryd( 3d) 0.00085 1.58425 135 C 5 dz2 Ryd( 4d) 0.00034 3.44388 136 C 6 S Cor( 1S) 1.99887 -10.11326 137 C 6 S Val( 2S) 1.04618 -0.32032 138 C 6 S Ryd( 3S) 0.00204 0.75739 139 C 6 S Ryd( 4S) 0.00174 1.09164 140 C 6 S Ryd( 5S) 0.00001 23.48429 141 C 6 px Val( 2p) 1.13413 -0.14371 142 C 6 px Ryd( 4p) 0.00621 0.61645 143 C 6 px Ryd( 3p) 0.00064 0.51298 144 C 6 px Ryd( 5p) 0.00019 3.23157 145 C 6 py Val( 2p) 1.05566 -0.15009 146 C 6 py Ryd( 4p) 0.00455 0.52280 147 C 6 py Ryd( 3p) 0.00068 0.42324 148 C 6 py Ryd( 5p) 0.00015 3.22767 149 C 6 pz Val( 2p) 0.98717 -0.17667 150 C 6 pz Ryd( 4p) 0.00524 0.62645 151 C 6 pz Ryd( 3p) 0.00056 0.47636 152 C 6 pz Ryd( 5p) 0.00012 3.06226 153 C 6 dxy Ryd( 3d) 0.00100 1.24420 154 C 6 dxy Ryd( 4d) 0.00033 3.49480 155 C 6 dxz Ryd( 3d) 0.00257 1.21482 156 C 6 dxz Ryd( 4d) 0.00016 3.49206 157 C 6 dyz Ryd( 3d) 0.00127 1.20648 158 C 6 dyz Ryd( 4d) 0.00028 3.51685 159 C 6 dx2y2 Ryd( 3d) 0.00244 1.36352 160 C 6 dx2y2 Ryd( 4d) 0.00012 3.66537 161 C 6 dz2 Ryd( 3d) 0.00254 1.24897 162 C 6 dz2 Ryd( 4d) 0.00013 3.62277 163 Br 7 S Cor( 1S) 2.00000 -481.45672 164 Br 7 S Cor( 2S) 2.00000 -60.61332 165 Br 7 S Cor( 3S) 1.99984 -11.50523 166 Br 7 S Val( 4S) 1.88987 -1.03067 167 Br 7 S Ryd( 6S) 0.00158 1.22552 168 Br 7 S Ryd( 5S) 0.00059 0.35460 169 Br 7 S Ryd( 7S) 0.00000 15.10727 170 Br 7 S Ryd( 8S) 0.00000 100.85796 171 Br 7 S Ryd( 9S) 0.00000 959.39153 172 Br 7 px Cor( 2p) 2.00000 -56.04537 173 Br 7 px Cor( 3p) 1.99996 -6.72332 174 Br 7 px Val( 4p) 1.77266 -0.27698 175 Br 7 px Ryd( 6p) 0.00138 0.41380 176 Br 7 px Ryd( 5p) 0.00020 0.28046 177 Br 7 px Ryd( 7p) 0.00001 2.36639 178 Br 7 px Ryd( 8p) 0.00000 12.18425 179 Br 7 px Ryd( 9p) 0.00000 284.79631 180 Br 7 py Cor( 2p) 2.00000 -56.04497 181 Br 7 py Cor( 3p) 1.99998 -6.72236 182 Br 7 py Val( 4p) 1.86205 -0.28302 183 Br 7 py Ryd( 6p) 0.00126 0.43558 184 Br 7 py Ryd( 5p) 0.00020 0.30254 185 Br 7 py Ryd( 7p) 0.00001 2.37201 186 Br 7 py Ryd( 8p) 0.00000 12.19322 187 Br 7 py Ryd( 9p) 0.00000 284.79786 188 Br 7 pz Cor( 2p) 2.00000 -56.04668 189 Br 7 pz Cor( 3p) 1.99994 -6.72661 190 Br 7 pz Val( 4p) 1.47112 -0.25811 191 Br 7 pz Ryd( 6p) 0.00212 0.44369 192 Br 7 pz Ryd( 5p) 0.00023 0.26982 193 Br 7 pz Ryd( 7p) 0.00002 2.53437 194 Br 7 pz Ryd( 8p) 0.00000 12.18825 195 Br 7 pz Ryd( 9p) 0.00000 284.80604 196 Br 7 dxy Cor( 3d) 1.99995 -2.60972 197 Br 7 dxy Ryd( 4d) 0.00051 0.81207 198 Br 7 dxy Ryd( 5d) 0.00006 1.81789 199 Br 7 dxy Ryd( 6d) 0.00000 6.14225 200 Br 7 dxz Cor( 3d) 1.99985 -2.61413 201 Br 7 dxz Ryd( 4d) 0.00151 1.01675 202 Br 7 dxz Ryd( 5d) 0.00003 1.95221 203 Br 7 dxz Ryd( 6d) 0.00000 6.16478 204 Br 7 dyz Cor( 3d) 1.99991 -2.61316 205 Br 7 dyz Ryd( 4d) 0.00114 0.94837 206 Br 7 dyz Ryd( 5d) 0.00007 1.90459 207 Br 7 dyz Ryd( 6d) 0.00000 6.16022 208 Br 7 dx2y2 Cor( 3d) 1.99996 -2.60974 209 Br 7 dx2y2 Ryd( 4d) 0.00045 0.81772 210 Br 7 dx2y2 Ryd( 5d) 0.00004 1.86133 211 Br 7 dx2y2 Ryd( 6d) 0.00000 6.14207 212 Br 7 dz2 Cor( 3d) 1.99991 -2.61501 213 Br 7 dz2 Ryd( 4d) 0.00104 1.03070 214 Br 7 dz2 Ryd( 5d) 0.00002 2.02998 215 Br 7 dz2 Ryd( 6d) 0.00000 6.17483 216 H 8 S Val( 1S) 0.77673 0.02778 217 H 8 S Ryd( 2S) 0.00193 0.92717 218 H 8 S Ryd( 3S) 0.00015 2.05663 219 H 8 px Ryd( 2p) 0.00114 2.23759 220 H 8 py Ryd( 2p) 0.00032 1.93971 221 H 8 pz Ryd( 2p) 0.00023 1.86988 222 H 9 S Val( 1S) 0.79197 0.02224 223 H 9 S Ryd( 2S) 0.00171 0.94843 224 H 9 S Ryd( 3S) 0.00010 1.95623 225 H 9 px Ryd( 2p) 0.00030 2.84379 226 H 9 py Ryd( 2p) 0.00012 2.17843 227 H 9 pz Ryd( 2p) 0.00013 2.22548 228 H 10 S Val( 1S) 0.77762 0.03264 229 H 10 S Ryd( 2S) 0.00093 0.79944 230 H 10 S Ryd( 3S) 0.00013 2.10543 231 H 10 px Ryd( 2p) 0.00011 2.13988 232 H 10 py Ryd( 2p) 0.00028 2.89870 233 H 10 pz Ryd( 2p) 0.00012 2.23976 234 H 11 S Val( 1S) 0.80477 0.01758 235 H 11 S Ryd( 2S) 0.00151 0.86659 236 H 11 S Ryd( 3S) 0.00011 2.01777 237 H 11 px Ryd( 2p) 0.00028 2.74273 238 H 11 py Ryd( 2p) 0.00016 2.28655 239 H 11 pz Ryd( 2p) 0.00013 2.18501 240 H 12 S Val( 1S) 0.78904 0.02663 241 H 12 S Ryd( 2S) 0.00088 0.67237 242 H 12 S Ryd( 3S) 0.00011 2.20434 243 H 12 px Ryd( 2p) 0.00014 2.27788 244 H 12 py Ryd( 2p) 0.00016 2.30683 245 H 12 pz Ryd( 2p) 0.00025 2.66551 246 H 13 S Val( 1S) 0.80477 0.01758 247 H 13 S Ryd( 2S) 0.00151 0.86659 248 H 13 S Ryd( 3S) 0.00011 2.01777 249 H 13 px Ryd( 2p) 0.00028 2.74273 250 H 13 py Ryd( 2p) 0.00016 2.28655 251 H 13 pz Ryd( 2p) 0.00013 2.18501 252 H 14 S Val( 1S) 0.78904 0.02663 253 H 14 S Ryd( 2S) 0.00088 0.67237 254 H 14 S Ryd( 3S) 0.00011 2.20434 255 H 14 px Ryd( 2p) 0.00014 2.27788 256 H 14 py Ryd( 2p) 0.00016 2.30683 257 H 14 pz Ryd( 2p) 0.00025 2.66551 258 H 15 S Val( 1S) 0.79197 0.02224 259 H 15 S Ryd( 2S) 0.00171 0.94843 260 H 15 S Ryd( 3S) 0.00010 1.95623 261 H 15 px Ryd( 2p) 0.00030 2.84379 262 H 15 py Ryd( 2p) 0.00012 2.17843 263 H 15 pz Ryd( 2p) 0.00013 2.22548 264 H 16 S Val( 1S) 0.77762 0.03264 265 H 16 S Ryd( 2S) 0.00093 0.79944 266 H 16 S Ryd( 3S) 0.00013 2.10543 267 H 16 px Ryd( 2p) 0.00011 2.13988 268 H 16 py Ryd( 2p) 0.00028 2.89870 269 H 16 pz Ryd( 2p) 0.00012 2.23976 270 H 17 S Val( 1S) 0.77673 0.02778 271 H 17 S Ryd( 2S) 0.00193 0.92717 272 H 17 S Ryd( 3S) 0.00015 2.05663 273 H 17 px Ryd( 2p) 0.00114 2.23759 274 H 17 py Ryd( 2p) 0.00032 1.93971 275 H 17 pz Ryd( 2p) 0.00023 1.86988 276 Br 18 S Cor( 1S) 2.00000 -481.45672 277 Br 18 S Cor( 2S) 2.00000 -60.61332 278 Br 18 S Cor( 3S) 1.99984 -11.50523 279 Br 18 S Val( 4S) 1.88987 -1.03067 280 Br 18 S Ryd( 6S) 0.00158 1.22552 281 Br 18 S Ryd( 5S) 0.00059 0.35460 282 Br 18 S Ryd( 7S) 0.00000 15.10727 283 Br 18 S Ryd( 8S) 0.00000 100.85798 284 Br 18 S Ryd( 9S) 0.00000 959.39151 285 Br 18 px Cor( 2p) 2.00000 -56.04537 286 Br 18 px Cor( 3p) 1.99996 -6.72332 287 Br 18 px Val( 4p) 1.77266 -0.27698 288 Br 18 px Ryd( 6p) 0.00138 0.41380 289 Br 18 px Ryd( 5p) 0.00020 0.28046 290 Br 18 px Ryd( 7p) 0.00001 2.36639 291 Br 18 px Ryd( 8p) 0.00000 12.18425 292 Br 18 px Ryd( 9p) 0.00000 284.79631 293 Br 18 py Cor( 2p) 2.00000 -56.04497 294 Br 18 py Cor( 3p) 1.99998 -6.72236 295 Br 18 py Val( 4p) 1.86205 -0.28302 296 Br 18 py Ryd( 6p) 0.00126 0.43558 297 Br 18 py Ryd( 5p) 0.00020 0.30254 298 Br 18 py Ryd( 7p) 0.00001 2.37201 299 Br 18 py Ryd( 8p) 0.00000 12.19322 300 Br 18 py Ryd( 9p) 0.00000 284.79786 301 Br 18 pz Cor( 2p) 2.00000 -56.04668 302 Br 18 pz Cor( 3p) 1.99994 -6.72661 303 Br 18 pz Val( 4p) 1.47112 -0.25811 304 Br 18 pz Ryd( 6p) 0.00212 0.44369 305 Br 18 pz Ryd( 5p) 0.00023 0.26982 306 Br 18 pz Ryd( 7p) 0.00002 2.53437 307 Br 18 pz Ryd( 8p) 0.00000 12.18825 308 Br 18 pz Ryd( 9p) 0.00000 284.80604 309 Br 18 dxy Cor( 3d) 1.99995 -2.60972 310 Br 18 dxy Ryd( 4d) 0.00051 0.81207 311 Br 18 dxy Ryd( 5d) 0.00006 1.81789 312 Br 18 dxy Ryd( 6d) 0.00000 6.14225 313 Br 18 dxz Cor( 3d) 1.99985 -2.61413 314 Br 18 dxz Ryd( 4d) 0.00151 1.01675 315 Br 18 dxz Ryd( 5d) 0.00003 1.95221 316 Br 18 dxz Ryd( 6d) 0.00000 6.16478 317 Br 18 dyz Cor( 3d) 1.99991 -2.61316 318 Br 18 dyz Ryd( 4d) 0.00114 0.94837 319 Br 18 dyz Ryd( 5d) 0.00007 1.90459 320 Br 18 dyz Ryd( 6d) 0.00000 6.16022 321 Br 18 dx2y2 Cor( 3d) 1.99996 -2.60974 322 Br 18 dx2y2 Ryd( 4d) 0.00045 0.81772 323 Br 18 dx2y2 Ryd( 5d) 0.00004 1.86133 324 Br 18 dx2y2 Ryd( 6d) 0.00000 6.14207 325 Br 18 dz2 Cor( 3d) 1.99991 -2.61501 326 Br 18 dz2 Ryd( 4d) 0.00104 1.03070 327 Br 18 dz2 Ryd( 5d) 0.00002 2.02998 328 Br 18 dz2 Ryd( 6d) 0.00000 6.17483 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 6 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom Br 7 Population inversion found on atom Br 18 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25499 1.99887 4.22314 0.03298 6.25499 C 2 -0.40311 1.99919 4.38068 0.02324 6.40311 C 3 -0.38285 1.99928 4.36589 0.01769 6.38285 C 4 -0.38285 1.99928 4.36589 0.01769 6.38285 C 5 -0.40311 1.99919 4.38068 0.02324 6.40311 C 6 -0.25499 1.99887 4.22314 0.03298 6.25499 Br 7 -0.00749 27.99930 6.99571 0.01248 35.00749 H 8 0.21949 0.00000 0.77673 0.00378 0.78051 H 9 0.20568 0.00000 0.79197 0.00235 0.79432 H 10 0.22082 0.00000 0.77762 0.00157 0.77918 H 11 0.19303 0.00000 0.80477 0.00219 0.80697 H 12 0.20942 0.00000 0.78904 0.00155 0.79058 H 13 0.19303 0.00000 0.80477 0.00219 0.80697 H 14 0.20942 0.00000 0.78904 0.00155 0.79058 H 15 0.20568 0.00000 0.79197 0.00235 0.79432 H 16 0.22082 0.00000 0.77762 0.00157 0.77918 H 17 0.21949 0.00000 0.77673 0.00378 0.78051 Br 18 -0.00749 27.99930 6.99571 0.01248 35.00749 ======================================================================= * Total * 0.00000 67.99326 47.81110 0.19563 116.00000 Natural Population -------------------------------------------------------- Core 67.99326 ( 99.9901% of 68) Valence 47.81110 ( 99.6065% of 48) Natural Minimal Basis 115.80437 ( 99.8313% of 116) Natural Rydberg Basis 0.19563 ( 0.1687% of 116) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.18)3d( 0.01)4p( 0.02) C 2 [core]2S( 1.02)2p( 3.36)3d( 0.01)4p( 0.01) C 3 [core]2S( 1.02)2p( 3.35)4p( 0.01) C 4 [core]2S( 1.02)2p( 3.35)4p( 0.01) C 5 [core]2S( 1.02)2p( 3.36)3d( 0.01)4p( 0.01) C 6 [core]2S( 1.05)2p( 3.18)3d( 0.01)4p( 0.02) Br 7 [core]4S( 1.89)4p( 5.11) H 8 1S( 0.78) H 9 1S( 0.79) H 10 1S( 0.78) H 11 1S( 0.80) H 12 1S( 0.79) H 13 1S( 0.80) H 14 1S( 0.79) H 15 1S( 0.79) H 16 1S( 0.78) H 17 1S( 0.78) Br 18 [core]4S( 1.89)4p( 5.11) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 115.48799 0.51201 34 18 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 67.99325 ( 99.990% of 68) Valence Lewis 47.49474 ( 98.947% of 48) ================== ============================ Total Lewis 115.48799 ( 99.559% of 116) ----------------------------------------------------- Valence non-Lewis 0.39314 ( 0.339% of 116) Rydberg non-Lewis 0.11887 ( 0.102% of 116) ================== ============================ Total non-Lewis 0.51201 ( 0.441% of 116) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97327) BD ( 1) C 1 - C 2 ( 51.52%) 0.7177* C 1 s( 30.45%)p 2.28( 69.42%)d 0.00( 0.13%) -0.0000 0.5517 -0.0086 0.0067 0.0006 -0.3813 0.0020 -0.0007 0.0003 -0.3231 0.0263 -0.0002 0.0007 0.6661 0.0028 -0.0041 0.0031 0.0126 0.0003 -0.0241 -0.0016 -0.0070 -0.0064 -0.0004 0.0010 0.0223 0.0018 ( 48.48%) 0.6963* C 2 s( 27.66%)p 2.61( 72.21%)d 0.00( 0.13%) 0.0003 0.5257 0.0153 0.0022 -0.0001 0.3560 -0.0022 -0.0045 0.0006 0.3015 0.0185 -0.0078 -0.0020 -0.7094 0.0256 0.0090 0.0008 0.0160 -0.0055 -0.0231 0.0009 -0.0189 0.0001 -0.0002 0.0007 0.0122 0.0023 2. (1.98507) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 30.78%)p 2.24( 69.06%)d 0.01( 0.16%) 0.0002 0.5545 -0.0087 0.0140 0.0003 -0.0095 -0.0004 -0.0028 0.0015 0.8282 -0.0159 -0.0059 0.0032 -0.0622 0.0196 -0.0026 0.0030 -0.0052 0.0027 0.0020 0.0001 0.0055 -0.0032 -0.0363 -0.0037 -0.0115 -0.0053 ( 50.00%) 0.7071* C 6 s( 30.78%)p 2.24( 69.06%)d 0.01( 0.16%) 0.0002 0.5545 -0.0087 0.0140 0.0003 0.0095 0.0004 0.0028 -0.0015 -0.8282 0.0159 0.0059 -0.0032 -0.0622 0.0196 -0.0026 0.0030 -0.0052 0.0027 -0.0020 -0.0001 -0.0055 0.0032 -0.0363 -0.0037 -0.0115 -0.0053 3. (1.97548) BD ( 1) C 1 - H 17 ( 61.46%) 0.7840* C 1 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) -0.0001 0.4857 0.0234 0.0040 -0.0002 0.8053 0.0027 0.0186 0.0059 -0.3225 0.0108 -0.0053 -0.0023 -0.0972 0.0084 -0.0018 0.0011 -0.0106 -0.0064 0.0004 -0.0030 0.0019 0.0016 0.0192 0.0054 -0.0156 -0.0021 ( 38.54%) 0.6208* H 17 s( 99.84%)p 0.00( 0.16%) 0.9992 0.0058 -0.0002 -0.0358 0.0157 0.0087 4. (1.97862) BD ( 1) C 1 -Br 18 ( 47.97%) 0.6926* C 1 s( 15.23%)p 5.55( 84.47%)d 0.02( 0.30%) -0.0000 0.3890 -0.0119 -0.0291 -0.0011 -0.4498 -0.0365 0.0070 0.0035 -0.3192 -0.0006 0.0090 0.0041 -0.7337 -0.0224 0.0156 0.0069 0.0190 -0.0027 0.0375 -0.0034 0.0223 -0.0009 0.0057 0.0003 0.0260 -0.0030 ( 52.03%) 0.7213*Br 18 s( 11.46%)p 7.71( 88.28%)d 0.02( 0.26%) 0.0000 0.0000 0.0003 0.3364 -0.0371 0.0014 -0.0000 0.0000 0.0000 0.0000 0.0001 0.4700 -0.0224 0.0022 0.0010 0.0001 -0.0000 0.0000 0.0001 0.3484 -0.0157 0.0013 0.0002 0.0002 -0.0000 0.0000 0.0002 0.7338 -0.0362 0.0042 0.0004 0.0004 -0.0000 0.0000 0.0164 -0.0002 0.0004 0.0001 0.0346 -0.0009 0.0008 0.0000 0.0261 -0.0018 0.0004 0.0001 0.0044 0.0002 0.0002 -0.0000 0.0215 -0.0016 0.0005 5. (1.97284) BD ( 1) C 2 - C 3 ( 50.54%) 0.7109* C 2 s( 28.05%)p 2.56( 71.84%)d 0.00( 0.11%) 0.0000 0.5293 0.0173 -0.0019 0.0004 0.3703 0.0063 -0.0068 0.0004 0.2939 0.0237 -0.0089 -0.0022 0.7025 -0.0233 -0.0074 -0.0008 0.0163 -0.0051 0.0202 0.0004 0.0183 -0.0005 0.0013 0.0002 0.0094 0.0025 ( 49.46%) 0.7033* C 3 s( 27.61%)p 2.62( 72.30%)d 0.00( 0.09%) 0.0003 0.5252 -0.0141 0.0011 -0.0001 -0.3652 0.0131 0.0040 -0.0017 -0.3152 0.0296 0.0032 0.0002 -0.6993 -0.0088 0.0120 0.0018 0.0060 0.0011 0.0192 -0.0025 0.0090 0.0038 0.0010 0.0019 0.0201 -0.0032 6. (1.97758) BD ( 1) C 2 - H 15 ( 60.48%) 0.7777* C 2 s( 21.93%)p 3.56( 77.96%)d 0.01( 0.11%) 0.0001 -0.4679 0.0184 0.0015 0.0003 0.8557 0.0009 0.0054 0.0016 -0.2159 -0.0242 -0.0018 -0.0002 -0.0083 0.0054 -0.0005 -0.0005 0.0211 -0.0026 -0.0023 0.0007 0.0023 -0.0015 -0.0200 -0.0052 0.0143 0.0051 ( 39.52%) 0.6286* H 15 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0032 -0.0002 -0.0169 0.0023 -0.0012 7. (1.97678) BD ( 1) C 2 - H 16 ( 61.03%) 0.7812* C 2 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.09%) 0.0002 -0.4728 0.0100 -0.0029 -0.0001 -0.0360 -0.0164 0.0018 -0.0004 0.8794 0.0178 0.0115 0.0015 0.0065 0.0047 -0.0001 -0.0008 0.0067 -0.0014 0.0020 -0.0012 -0.0030 0.0004 0.0256 0.0039 0.0126 0.0053 ( 38.97%) 0.6243* H 16 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0012 -0.0001 -0.0010 -0.0166 -0.0011 8. (1.98324) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 28.08%)p 2.56( 71.82%)d 0.00( 0.10%) 0.0002 0.5297 -0.0152 0.0021 0.0001 -0.0041 0.0001 -0.0011 -0.0019 0.8465 -0.0101 -0.0128 -0.0010 0.0183 -0.0318 0.0031 0.0009 -0.0023 0.0012 0.0019 -0.0029 -0.0070 0.0045 -0.0269 0.0026 -0.0124 -0.0019 ( 50.00%) 0.7071* C 4 s( 28.08%)p 2.56( 71.82%)d 0.00( 0.10%) 0.0002 0.5297 -0.0152 0.0021 0.0001 0.0041 -0.0001 0.0011 0.0019 -0.8465 0.0101 0.0128 0.0010 0.0183 -0.0318 0.0031 0.0009 -0.0023 0.0012 -0.0019 0.0029 0.0070 -0.0045 -0.0269 0.0026 -0.0124 -0.0019 9. (1.97865) BD ( 1) C 3 - H 13 ( 59.83%) 0.7735* C 3 s( 21.97%)p 3.55( 77.93%)d 0.00( 0.10%) -0.0001 0.4684 0.0168 -0.0043 -0.0002 0.8322 0.0088 0.0058 0.0015 -0.2898 0.0064 -0.0012 -0.0006 0.0474 -0.0165 0.0001 0.0002 -0.0139 -0.0038 -0.0037 0.0042 0.0012 -0.0030 0.0232 0.0007 -0.0155 -0.0006 ( 40.17%) 0.6338* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0027 0.0002 -0.0164 0.0066 -0.0024 10. (1.97711) BD ( 1) C 3 - H 14 ( 60.44%) 0.7774* C 3 s( 22.33%)p 3.48( 77.59%)d 0.00( 0.08%) -0.0002 0.4724 0.0103 0.0022 0.0002 -0.4147 -0.0181 -0.0041 -0.0009 -0.3123 -0.0010 -0.0053 0.0001 0.7112 0.0094 0.0105 0.0010 0.0095 -0.0003 -0.0201 -0.0017 -0.0122 -0.0038 0.0039 0.0003 0.0114 0.0027 ( 39.56%) 0.6290* H 14 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0010 0.0002 0.0071 0.0069 -0.0147 11. (1.97284) BD ( 1) C 4 - C 5 ( 49.46%) 0.7033* C 4 s( 27.61%)p 2.62( 72.30%)d 0.00( 0.09%) 0.0003 0.5252 -0.0141 0.0011 -0.0001 0.3652 -0.0131 -0.0040 0.0017 0.3152 -0.0296 -0.0032 -0.0002 -0.6993 -0.0088 0.0120 0.0018 0.0060 0.0011 -0.0192 0.0025 -0.0090 -0.0038 0.0010 0.0019 0.0201 -0.0032 ( 50.54%) 0.7109* C 5 s( 28.05%)p 2.56( 71.84%)d 0.00( 0.11%) 0.0000 0.5293 0.0173 -0.0019 0.0004 -0.3703 -0.0063 0.0068 -0.0004 -0.2939 -0.0237 0.0089 0.0022 0.7025 -0.0233 -0.0074 -0.0008 0.0163 -0.0051 -0.0202 -0.0004 -0.0183 0.0005 0.0013 0.0002 0.0094 0.0025 12. (1.97865) BD ( 1) C 4 - H 11 ( 59.83%) 0.7735* C 4 s( 21.97%)p 3.55( 77.93%)d 0.00( 0.10%) 0.0001 -0.4684 -0.0168 0.0043 0.0002 0.8322 0.0088 0.0058 0.0015 -0.2898 0.0064 -0.0012 -0.0006 -0.0474 0.0165 -0.0001 -0.0002 0.0139 0.0038 -0.0037 0.0042 0.0012 -0.0030 -0.0232 -0.0007 0.0155 0.0006 ( 40.17%) 0.6338* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0027 -0.0002 -0.0164 0.0066 0.0024 13. (1.97711) BD ( 1) C 4 - H 12 ( 60.44%) 0.7774* C 4 s( 22.33%)p 3.48( 77.59%)d 0.00( 0.08%) -0.0002 0.4724 0.0103 0.0022 0.0002 0.4147 0.0181 0.0041 0.0009 0.3123 0.0010 0.0053 -0.0001 0.7112 0.0094 0.0105 0.0010 0.0095 -0.0003 0.0201 0.0017 0.0122 0.0038 0.0039 0.0003 0.0114 0.0027 ( 39.56%) 0.6290* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0010 0.0002 -0.0071 -0.0069 -0.0147 14. (1.97327) BD ( 1) C 5 - C 6 ( 48.48%) 0.6963* C 5 s( 27.66%)p 2.61( 72.21%)d 0.00( 0.13%) 0.0003 0.5257 0.0153 0.0022 -0.0001 -0.3560 0.0022 0.0045 -0.0006 -0.3015 -0.0185 0.0078 0.0020 -0.7094 0.0256 0.0090 0.0008 0.0160 -0.0055 0.0231 -0.0009 0.0189 -0.0001 -0.0002 0.0007 0.0122 0.0023 ( 51.52%) 0.7177* C 6 s( 30.45%)p 2.28( 69.42%)d 0.00( 0.13%) -0.0000 0.5517 -0.0086 0.0067 0.0006 0.3813 -0.0020 0.0007 -0.0003 0.3231 -0.0263 0.0002 -0.0007 0.6661 0.0028 -0.0041 0.0031 0.0126 0.0003 0.0241 0.0016 0.0070 0.0064 -0.0004 0.0010 0.0223 0.0018 15. (1.97758) BD ( 1) C 5 - H 9 ( 60.48%) 0.7777* C 5 s( 21.93%)p 3.56( 77.96%)d 0.01( 0.11%) -0.0001 0.4679 -0.0184 -0.0015 -0.0003 0.8557 0.0009 0.0054 0.0016 -0.2159 -0.0242 -0.0018 -0.0002 0.0083 -0.0054 0.0005 0.0005 -0.0211 0.0026 -0.0023 0.0007 0.0023 -0.0015 0.0200 0.0052 -0.0143 -0.0051 ( 39.52%) 0.6286* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0032 0.0002 -0.0169 0.0023 0.0012 16. (1.97678) BD ( 1) C 5 - H 10 ( 61.03%) 0.7812* C 5 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.09%) -0.0002 0.4728 -0.0100 0.0029 0.0001 -0.0360 -0.0164 0.0018 -0.0004 0.8794 0.0178 0.0115 0.0015 -0.0065 -0.0047 0.0001 0.0008 -0.0067 0.0014 0.0020 -0.0012 -0.0030 0.0004 -0.0256 -0.0039 -0.0126 -0.0053 ( 38.97%) 0.6243* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0012 0.0001 -0.0010 -0.0166 0.0011 17. (1.97862) BD ( 1) C 6 -Br 7 ( 47.97%) 0.6926* C 6 s( 15.23%)p 5.55( 84.47%)d 0.02( 0.30%) -0.0000 0.3890 -0.0119 -0.0291 -0.0011 0.4498 0.0365 -0.0070 -0.0035 0.3192 0.0006 -0.0090 -0.0041 -0.7337 -0.0224 0.0156 0.0069 0.0190 -0.0027 -0.0375 0.0034 -0.0223 0.0009 0.0057 0.0003 0.0260 -0.0030 ( 52.03%) 0.7213*Br 7 s( 11.46%)p 7.71( 88.28%)d 0.02( 0.26%) 0.0000 0.0000 0.0003 0.3364 -0.0371 0.0014 -0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.4700 0.0224 -0.0022 -0.0010 -0.0001 0.0000 -0.0000 -0.0001 -0.3484 0.0157 -0.0013 -0.0002 -0.0002 0.0000 0.0000 0.0002 0.7338 -0.0362 0.0042 0.0004 0.0004 -0.0000 0.0000 0.0164 -0.0002 0.0004 -0.0001 -0.0346 0.0009 -0.0008 -0.0000 -0.0261 0.0018 -0.0004 0.0001 0.0044 0.0002 0.0002 -0.0000 0.0215 -0.0016 0.0005 18. (1.97548) BD ( 1) C 6 - H 8 ( 61.46%) 0.7840* C 6 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) 0.0001 -0.4857 -0.0234 -0.0040 0.0002 0.8053 0.0027 0.0186 0.0059 -0.3225 0.0108 -0.0053 -0.0023 0.0972 -0.0084 0.0018 -0.0011 0.0106 0.0064 0.0004 -0.0030 0.0019 0.0016 -0.0192 -0.0054 0.0156 0.0021 ( 38.54%) 0.6208* H 8 s( 99.84%)p 0.00( 0.16%) -0.9992 -0.0058 0.0002 -0.0358 0.0157 -0.0087 19. (1.99887) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99918) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 21. (1.99927) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 22. (1.99927) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 23. (1.99918) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 24. (1.99887) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 1)Br 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 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 26. (2.00000) CR ( 2)Br 7 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 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 27. (1.99984) CR ( 3)Br 7 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 28. (2.00000) CR ( 4)Br 7 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 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99996) CR ( 5)Br 7 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 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 30. (2.00000) CR ( 6)Br 7 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 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 31. (1.99998) CR ( 7)Br 7 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 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 32. (2.00000) CR ( 8)Br 7 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 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 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 33. (1.99994) CR ( 9)Br 7 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 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 34. (1.99995) CR (10)Br 7 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 -0.0001 -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 35. (1.99986) CR (11)Br 7 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 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 -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 36. (1.99991) CR (12)Br 7 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 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 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 37. (1.99996) CR (13)Br 7 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 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 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 38. (1.99991) CR (14)Br 7 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 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -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 39. (2.00000) CR ( 1)Br 18 s(100.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 40. (2.00000) CR ( 2)Br 18 s(100.00%) -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 41. (1.99984) CR ( 3)Br 18 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 42. (2.00000) CR ( 4)Br 18 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 43. (1.99996) CR ( 5)Br 18 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 44. (2.00000) CR ( 6)Br 18 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 45. (1.99998) CR ( 7)Br 18 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -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 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 46. (2.00000) CR ( 8)Br 18 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 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 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 47. (1.99994) CR ( 9)Br 18 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 48. (1.99995) CR (10)Br 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 -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 49. (1.99986) CR (11)Br 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 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 50. (1.99991) CR (12)Br 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -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 51. (1.99996) CR (13)Br 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 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 52. (1.99991) CR (14)Br 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 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 53. (1.99662) LP ( 1)Br 7 s( 88.28%)p 0.13( 11.72%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0001 0.9396 0.0068 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.2194 -0.0044 0.0009 -0.0005 0.0001 0.0000 0.0000 0.0000 0.0872 -0.0045 0.0007 -0.0005 0.0001 0.0000 0.0000 -0.0001 -0.2475 0.0102 -0.0017 0.0010 -0.0002 -0.0000 -0.0000 -0.0014 0.0000 -0.0001 0.0000 0.0022 -0.0007 0.0002 0.0000 0.0007 -0.0010 0.0002 -0.0000 -0.0005 0.0001 -0.0000 -0.0000 -0.0013 0.0006 -0.0001 54. (1.97989) LP ( 2)Br 7 s( 0.35%)p99.99( 99.64%)d 0.02( 0.01%) 0.0000 0.0000 -0.0001 0.0590 -0.0004 -0.0015 -0.0001 -0.0000 -0.0000 -0.0000 0.0001 -0.8435 -0.0121 0.0016 -0.0008 0.0001 -0.0000 -0.0000 0.0000 0.3542 0.0052 -0.0018 0.0002 0.0000 -0.0000 0.0000 -0.0001 -0.3991 -0.0038 0.0012 0.0006 0.0000 0.0000 -0.0000 0.0018 0.0006 -0.0000 0.0001 -0.0049 -0.0006 0.0002 -0.0000 0.0050 0.0009 -0.0002 -0.0001 0.0020 -0.0019 -0.0001 0.0001 -0.0034 0.0009 0.0002 55. (1.97638) LP ( 3)Br 7 s( 0.03%)p99.99( 99.96%)d 0.27( 0.01%) 0.0000 0.0000 -0.0000 0.0172 0.0014 0.0018 -0.0001 0.0000 0.0000 0.0000 0.0000 0.1330 0.0014 0.0004 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.8628 0.0103 -0.0013 -0.0002 -0.0001 0.0000 0.0000 -0.0000 0.4871 0.0050 0.0002 -0.0006 -0.0001 0.0000 0.0001 -0.0031 0.0007 0.0001 0.0000 -0.0007 0.0001 0.0000 -0.0001 0.0066 0.0008 -0.0004 -0.0000 0.0005 -0.0015 -0.0001 -0.0001 0.0047 -0.0012 -0.0004 56. (1.99662) LP ( 1)Br 18 s( 88.28%)p 0.13( 11.72%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0001 0.9396 0.0068 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.2194 0.0044 -0.0009 0.0005 -0.0001 -0.0000 -0.0000 -0.0000 -0.0872 0.0045 -0.0007 0.0005 -0.0001 -0.0000 0.0000 -0.0001 -0.2475 0.0102 -0.0017 0.0010 -0.0002 -0.0000 -0.0000 -0.0014 0.0000 -0.0001 -0.0000 -0.0022 0.0007 -0.0002 -0.0000 -0.0007 0.0010 -0.0002 -0.0000 -0.0005 0.0001 -0.0000 -0.0000 -0.0013 0.0006 -0.0001 57. (1.97989) LP ( 2)Br 18 s( 0.35%)p99.99( 99.64%)d 0.02( 0.01%) 0.0000 0.0000 -0.0001 0.0590 -0.0004 -0.0015 -0.0001 -0.0000 -0.0000 0.0000 -0.0001 0.8435 0.0121 -0.0016 0.0008 -0.0001 0.0000 0.0000 -0.0000 -0.3542 -0.0052 0.0018 -0.0002 -0.0000 0.0000 0.0000 -0.0001 -0.3991 -0.0038 0.0012 0.0006 0.0000 0.0000 -0.0000 0.0018 0.0006 -0.0000 -0.0001 0.0049 0.0006 -0.0002 0.0000 -0.0050 -0.0009 0.0002 -0.0001 0.0020 -0.0019 -0.0001 0.0001 -0.0034 0.0009 0.0002 58. (1.97638) LP ( 3)Br 18 s( 0.03%)p99.99( 99.96%)d 0.27( 0.01%) 0.0000 0.0000 -0.0000 0.0172 0.0014 0.0018 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.1330 -0.0014 -0.0004 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.8628 -0.0103 0.0013 0.0002 0.0001 -0.0000 0.0000 -0.0000 0.4871 0.0050 0.0002 -0.0006 -0.0001 0.0000 0.0001 -0.0031 0.0007 0.0001 -0.0000 0.0007 -0.0001 -0.0000 0.0001 -0.0066 -0.0008 0.0004 -0.0000 0.0005 -0.0015 -0.0001 -0.0001 0.0047 -0.0012 -0.0004 59. (0.00674) RY*( 1) C 1 s( 9.54%)p 8.83( 84.24%)d 0.65( 6.22%) -0.0000 0.0086 0.2996 -0.0740 0.0118 -0.0348 0.8001 -0.0577 0.1005 -0.0043 0.2425 0.0900 -0.0472 -0.0342 0.3408 -0.0287 0.0154 -0.0498 -0.1042 -0.0306 -0.0610 -0.0954 -0.0097 0.0974 0.0059 -0.1594 -0.0074 60. (0.00530) RY*( 2) C 1 s( 0.03%)p99.99( 90.03%)d99.99( 9.95%) 0.0000 -0.0034 -0.0095 0.0125 0.0027 -0.0143 -0.2223 -0.0812 0.0268 -0.0322 -0.4466 -0.1367 0.0457 0.0038 0.7865 0.0588 -0.0048 0.0774 0.0374 0.0573 -0.0309 0.0563 -0.0660 -0.0245 -0.0119 -0.2809 -0.0252 61. (0.00427) RY*( 3) C 1 s( 0.13%)p99.99( 72.30%)d99.99( 27.57%) -0.0000 -0.0094 0.0263 -0.0235 -0.0012 0.0003 -0.4152 -0.0031 0.0196 0.0299 0.6704 0.0760 -0.0497 0.0031 0.2897 0.0874 -0.0008 -0.0020 0.0115 0.2600 -0.0400 -0.3104 -0.0034 0.3303 -0.0263 0.0144 -0.0048 62. (0.00221) RY*( 4) C 1 s( 25.38%)p 1.20( 30.55%)d 1.74( 44.07%) -0.0000 0.0088 0.4861 -0.1320 -0.0067 -0.0153 -0.1342 0.0815 0.1276 0.0151 -0.2731 0.3009 -0.0962 0.0387 -0.2774 0.0927 -0.0517 0.1235 -0.1422 0.3780 -0.0546 0.0501 0.2055 0.2363 0.0410 -0.3836 0.0994 63. (0.00085) RY*( 5) C 1 s( 55.53%)p 0.25( 13.74%)d 0.55( 30.73%) 0.0000 -0.0025 0.1575 0.7273 -0.0393 -0.0166 -0.0105 -0.0581 0.0000 -0.0197 0.2006 -0.2478 -0.0328 -0.0213 -0.1321 0.0717 -0.0866 0.2590 -0.0515 -0.0016 0.0480 -0.0037 -0.0979 -0.2206 -0.1444 -0.3908 -0.0583 64. (0.00067) RY*( 6) C 1 s( 24.72%)p 1.45( 35.90%)d 1.59( 39.38%) -0.0000 0.0011 -0.1800 0.4632 -0.0159 0.0085 0.1876 0.1794 -0.0626 0.0037 -0.2634 0.2324 -0.1270 -0.0003 0.0861 0.3662 -0.0810 0.1132 0.0038 0.1803 -0.2526 -0.2245 0.1280 0.1832 0.0628 0.4223 0.0455 65. (0.00052) RY*( 7) C 1 s( 16.10%)p 1.22( 19.60%)d 3.99( 64.30%) 0.0000 0.0098 0.3973 0.0488 -0.0253 -0.0205 -0.0790 -0.1502 0.1204 -0.0070 -0.1673 -0.3069 0.0730 -0.0149 -0.1163 0.0920 -0.0510 -0.4347 0.3627 -0.1573 -0.1839 -0.4760 0.0394 0.0110 0.1445 0.0440 -0.1131 66. (0.00039) RY*( 8) C 1 s( 4.94%)p 5.64( 27.86%)d13.60( 67.20%) 0.0000 -0.0111 0.2168 -0.0433 0.0201 0.0046 0.0449 0.1614 -0.0697 -0.0030 0.1686 -0.0661 0.1597 0.0278 0.0650 0.4177 -0.0887 -0.2660 0.2339 0.3971 -0.0200 0.5020 -0.0949 -0.2933 -0.0155 0.1645 -0.1185 67. (0.00023) RY*( 9) C 1 s( 13.27%)p 0.62( 8.26%)d 5.91( 78.47%) -0.0000 -0.0017 0.3217 0.1673 -0.0345 -0.0050 -0.1291 0.0055 0.0728 0.0024 -0.1071 0.1548 0.0992 -0.0062 0.0658 -0.0809 -0.0662 -0.2718 -0.4358 -0.0691 0.2237 -0.0282 -0.5070 0.0202 -0.1716 0.3042 0.2931 68. (0.00018) RY*(10) C 1 s( 7.61%)p 6.30( 47.93%)d 5.84( 44.46%) 0.0000 -0.0021 0.0117 0.2734 -0.0349 -0.0058 -0.0813 -0.2190 0.2008 -0.0094 0.0766 0.0920 -0.1270 -0.0038 0.1213 -0.5278 -0.2460 -0.2465 -0.0749 0.1502 -0.1808 0.2747 0.3462 -0.1194 0.3015 0.1469 0.0302 69. (0.00010) RY*(11) C 1 s( 3.48%)p13.73( 47.84%)d13.97( 48.68%) 0.0000 -0.0040 0.1859 0.0080 -0.0136 -0.0095 -0.1629 0.4130 -0.1183 -0.0088 0.1121 0.4473 -0.1061 -0.0198 0.1627 0.0729 -0.1051 -0.0437 0.1076 -0.4958 0.0205 -0.0693 0.2466 -0.3846 0.0011 -0.0929 0.0700 70. (0.00008) RY*(12) C 1 s( 3.50%)p13.37( 46.84%)d14.17( 49.65%) 71. (0.00005) RY*(13) C 1 s( 4.29%)p 5.62( 24.11%)d16.70( 71.60%) 72. (0.00005) RY*(14) C 1 s( 18.84%)p 0.86( 16.27%)d 3.45( 64.90%) 73. (0.00005) RY*(15) C 1 s( 3.10%)p15.58( 48.32%)d15.66( 48.57%) 74. (0.00001) RY*(16) C 1 s( 2.37%)p 1.66( 3.94%)d39.50( 93.69%) 75. (0.00000) RY*(17) C 1 s( 98.03%)p 0.01( 0.66%)d 0.01( 1.31%) 76. (0.00001) RY*(18) C 1 s( 4.13%)p18.39( 75.98%)d 4.82( 19.89%) 77. (0.00001) RY*(19) C 1 s( 0.19%)p99.99( 61.63%)d99.99( 38.18%) 78. (0.00001) RY*(20) C 1 s( 0.54%)p35.85( 19.32%)d99.99( 80.14%) 79. (0.00001) RY*(21) C 1 s( 0.09%)p99.99( 36.85%)d99.99( 63.07%) 80. (0.00001) RY*(22) C 1 s( 4.07%)p21.77( 88.61%)d 1.80( 7.32%) 81. (0.00614) RY*( 1) C 2 s( 4.19%)p21.79( 91.35%)d 1.06( 4.45%) -0.0000 0.0159 0.1965 0.0553 -0.0005 -0.0179 0.3386 -0.1629 0.0037 0.0336 -0.8768 0.0099 -0.0356 -0.0007 -0.0176 -0.0172 0.0130 0.1040 -0.0129 -0.0098 0.0240 0.0547 -0.0397 -0.1282 -0.1032 0.0228 -0.0270 82. (0.00380) RY*( 2) C 2 s( 15.54%)p 5.01( 77.91%)d 0.42( 6.56%) 0.0000 -0.0115 0.3906 -0.0518 -0.0050 -0.0168 0.4645 -0.0737 0.0233 -0.0125 0.2709 -0.0340 -0.0023 0.0195 0.6657 0.1951 -0.0289 0.0249 -0.0786 -0.0073 0.0663 0.0558 -0.0555 0.0016 -0.0560 -0.0030 0.2120 83. (0.00105) RY*( 3) C 2 s( 21.94%)p 2.46( 53.98%)d 1.10( 24.08%) 0.0000 -0.0150 0.4675 0.0238 -0.0057 -0.0224 0.0350 -0.1910 0.0814 -0.0178 0.1967 -0.2742 0.0079 -0.0273 -0.5596 0.1430 0.2152 0.1943 -0.1771 0.1094 -0.1336 0.1803 -0.0687 0.0769 -0.0923 0.2039 0.2205 84. (0.00076) RY*( 4) C 2 s( 46.14%)p 0.78( 35.78%)d 0.39( 18.08%) 0.0000 -0.0007 -0.2081 0.6466 0.0030 0.0030 0.1683 -0.0089 -0.1269 0.0008 0.0377 0.1982 -0.0102 0.0170 -0.1322 0.5028 -0.0429 -0.0162 -0.0708 -0.2458 0.0338 -0.2556 -0.0334 0.0090 0.0370 0.1634 0.1394 85. (0.00066) RY*( 5) C 2 s( 37.16%)p 0.63( 23.52%)d 1.06( 39.32%) -0.0000 0.0061 0.3083 0.5259 -0.0057 -0.0031 -0.1376 0.1156 -0.1006 -0.0068 0.0114 0.2141 -0.0240 -0.0124 0.1476 -0.3129 0.1625 -0.2480 0.1930 0.3216 -0.0412 0.2672 0.0262 0.0031 0.1208 0.2959 -0.1227 86. (0.00047) RY*( 6) C 2 s( 4.88%)p16.18( 78.92%)d 3.32( 16.20%) 0.0000 0.0047 0.1650 0.1456 -0.0182 -0.0152 -0.6035 0.0658 -0.0487 -0.0103 -0.1968 -0.4250 -0.0316 0.0181 0.2855 0.2351 -0.2458 0.2092 -0.0915 -0.0590 0.1986 0.0165 -0.1657 0.1628 0.0095 0.0992 -0.0527 87. (0.00037) RY*( 7) C 2 s( 3.42%)p 4.36( 14.92%)d23.88( 81.66%) 0.0000 -0.0026 -0.0012 0.1849 -0.0040 -0.0094 -0.0337 -0.0820 -0.0171 -0.0044 -0.0121 -0.1601 -0.0327 0.0071 0.1364 -0.2152 -0.2216 0.2287 -0.1803 0.0620 -0.5204 -0.2370 0.6222 -0.0170 -0.0439 0.0140 0.1071 88. (0.00019) RY*( 8) C 2 s( 3.26%)p20.91( 68.18%)d 8.76( 28.56%) -0.0000 0.0054 0.1544 0.0796 0.0490 -0.0064 -0.2970 -0.2379 0.3941 -0.0007 0.0185 0.4881 0.2170 -0.0043 -0.0293 -0.0111 -0.3081 0.1035 -0.1484 0.1090 0.1145 0.0457 -0.0551 -0.3259 0.0095 -0.2273 0.2544 89. (0.00013) RY*( 9) C 2 s( 8.56%)p 4.61( 39.49%)d 6.07( 51.95%) 0.0000 0.0039 0.2373 0.1629 0.0522 0.0002 -0.1453 0.3645 0.0667 0.0079 -0.0648 -0.0144 0.0224 0.0151 0.0465 -0.0176 0.4784 0.0158 -0.0392 -0.4054 -0.1917 0.0020 0.0059 -0.0829 0.0591 -0.5449 0.0964 90. (0.00007) RY*(10) C 2 s( 5.33%)p 4.24( 22.58%)d13.52( 72.09%) 91. (0.00005) RY*(11) C 2 s( 3.51%)p 9.42( 33.06%)d18.07( 63.43%) 92. (0.00006) RY*(12) C 2 s( 11.96%)p 2.27( 27.13%)d 5.09( 60.90%) 93. (0.00003) RY*(13) C 2 s( 11.08%)p 3.05( 33.82%)d 4.97( 55.09%) 94. (0.00001) RY*(14) C 2 s( 0.20%)p99.99( 22.93%)d99.99( 76.88%) 95. (0.00000) RY*(15) C 2 s( 9.78%)p 8.39( 82.10%)d 0.83( 8.12%) 96. (0.00000) RY*(16) C 2 s( 99.08%)p 0.01( 0.58%)d 0.00( 0.34%) 97. (0.00001) RY*(17) C 2 s( 5.18%)p15.04( 77.92%)d 3.26( 16.90%) 98. (0.00001) RY*(18) C 2 s( 0.93%)p19.34( 18.04%)d86.88( 81.03%) 99. (0.00000) RY*(19) C 2 s( 0.17%)p14.13( 2.34%)d99.99( 97.49%) 100. (0.00001) RY*(20) C 2 s( 4.73%)p 1.06( 5.04%)d19.08( 90.23%) 101. (0.00001) RY*(21) C 2 s( 1.85%)p44.97( 83.40%)d 7.95( 14.75%) 102. (0.00001) RY*(22) C 2 s( 1.11%)p 6.71( 7.46%)d82.26( 91.43%) 103. (0.00461) RY*( 1) C 3 s( 3.63%)p25.20( 91.55%)d 1.33( 4.82%) 0.0000 -0.0174 0.1389 -0.1294 0.0002 -0.0241 0.6521 -0.0958 0.0142 -0.0054 0.2043 0.0957 0.0102 0.0246 -0.6507 -0.0527 -0.0497 -0.0697 -0.0470 0.0112 0.0860 0.0848 0.0392 0.0972 -0.0118 -0.1116 -0.0532 104. (0.00161) RY*( 2) C 3 s( 8.56%)p 6.52( 55.79%)d 4.17( 35.65%) -0.0000 0.0207 0.2916 0.0066 0.0067 -0.0140 0.3481 -0.1110 0.0672 0.0132 -0.4228 0.1423 -0.0299 -0.0198 0.3865 -0.2628 0.0278 0.0192 -0.2792 -0.1892 0.2177 0.0248 -0.3831 0.1697 0.0869 -0.0699 0.0799 105. (0.00087) RY*( 3) C 3 s( 0.34%)p99.99( 90.29%)d27.42( 9.37%) -0.0000 -0.0025 0.0226 0.0539 0.0007 -0.0094 -0.1774 -0.1381 0.0703 -0.0318 -0.4420 -0.5512 0.2342 -0.0182 -0.3618 -0.3773 0.1368 0.0294 0.1126 -0.0727 0.0576 -0.1109 0.0278 -0.1424 0.0369 -0.1858 -0.0480 106. (0.00074) RY*( 4) C 3 s( 66.09%)p 0.36( 24.03%)d 0.15( 9.89%) -0.0000 0.0008 0.3884 0.7141 -0.0004 -0.0037 -0.2123 0.1665 0.1296 0.0055 0.0065 0.2941 -0.0481 -0.0017 -0.1996 -0.1389 0.0517 0.1195 -0.0316 0.0365 0.0738 0.2223 0.1475 0.0254 -0.0387 0.0260 -0.0530 107. (0.00066) RY*( 5) C 3 s( 4.51%)p19.49( 87.94%)d 1.67( 7.55%) -0.0000 0.0017 0.1486 0.1518 -0.0006 0.0002 0.0939 -0.0917 -0.0390 0.0084 0.6054 -0.4139 -0.2165 0.0012 0.2869 -0.4212 -0.1269 -0.0602 -0.0226 -0.1489 0.0048 -0.0136 -0.0148 -0.1412 -0.0686 -0.0875 -0.1283 108. (0.00028) RY*( 6) C 3 s( 8.50%)p 7.61( 64.68%)d 3.16( 26.82%) 0.0000 -0.0039 0.1310 0.2567 -0.0436 0.0018 0.2277 -0.3136 0.2684 -0.0055 -0.0716 -0.3119 -0.1095 0.0080 0.1509 0.4671 0.2628 -0.1676 -0.1312 0.3889 -0.1704 0.0732 0.0427 -0.1405 0.0561 -0.1120 -0.0056 109. (0.00020) RY*( 7) C 3 s( 1.52%)p 4.98( 7.55%)d60.00( 90.93%) 0.0000 -0.0009 -0.0199 0.1207 -0.0135 0.0039 0.1341 0.0403 -0.0213 -0.0001 -0.0492 -0.0003 -0.1875 0.0052 0.0517 0.1079 -0.0594 0.0884 0.6719 0.1339 0.3248 -0.1049 -0.2482 -0.0036 0.3395 0.0448 -0.3699 110. (0.00019) RY*( 8) C 3 s( 55.97%)p 0.53( 29.47%)d 0.26( 14.56%) -0.0000 -0.0031 0.5662 -0.4880 -0.0294 -0.0091 -0.3940 0.0056 0.2083 0.0147 0.1948 -0.0460 -0.0728 -0.0092 -0.1262 0.0670 0.1730 -0.0305 0.0507 0.0736 0.0506 0.2018 -0.2713 0.0392 0.1251 0.0312 0.0409 111. (0.00010) RY*( 9) C 3 s( 22.02%)p 0.53( 11.76%)d 3.01( 66.22%) -0.0000 0.0004 0.4516 -0.1210 0.0397 0.0003 0.0865 0.1245 0.0247 0.0093 -0.1162 -0.0540 0.1346 -0.0095 0.1023 0.0307 -0.2188 -0.0994 -0.0846 0.0523 -0.0622 -0.4930 0.4500 0.0536 0.1039 0.3376 -0.2557 112. (0.00007) RY*(10) C 3 s( 0.84%)p65.75( 55.10%)d52.57( 44.06%) 113. (0.00005) RY*(11) C 3 s( 0.25%)p92.65( 22.97%)d99.99( 76.79%) 114. (0.00004) RY*(12) C 3 s( 1.46%)p26.68( 38.89%)d40.93( 59.65%) 115. (0.00002) RY*(13) C 3 s( 2.86%)p 6.76( 19.33%)d27.23( 77.82%) 116. (0.00001) RY*(14) C 3 s( 2.71%)p12.27( 33.30%)d23.58( 63.98%) 117. (0.00001) RY*(15) C 3 s( 5.56%)p 3.54( 19.71%)d13.44( 74.73%) 118. (0.00000) RY*(16) C 3 s( 4.30%)p 1.89( 8.14%)d20.37( 87.56%) 119. (0.00001) RY*(17) C 3 s( 1.14%)p64.69( 73.44%)d22.39( 25.42%) 120. (0.00001) RY*(18) C 3 s( 1.12%)p17.86( 20.07%)d70.10( 78.80%) 121. (0.00000) RY*(19) C 3 s( 98.23%)p 0.01( 1.12%)d 0.01( 0.64%) 122. (0.00001) RY*(20) C 3 s( 2.08%)p 2.99( 6.22%)d44.07( 91.70%) 123. (0.00000) RY*(21) C 3 s( 0.41%)p99.99( 54.16%)d99.99( 45.44%) 124. (0.00000) RY*(22) C 3 s( 7.94%)p10.69( 84.85%)d 0.91( 7.21%) 125. (0.00461) RY*( 1) C 4 s( 3.63%)p25.20( 91.55%)d 1.33( 4.82%) 0.0000 -0.0174 0.1389 -0.1294 0.0002 0.0241 -0.6521 0.0958 -0.0142 0.0054 -0.2043 -0.0957 -0.0102 0.0246 -0.6507 -0.0527 -0.0497 -0.0697 -0.0470 -0.0112 -0.0860 -0.0848 -0.0392 0.0972 -0.0118 -0.1116 -0.0532 126. (0.00161) RY*( 2) C 4 s( 8.56%)p 6.52( 55.79%)d 4.17( 35.65%) -0.0000 0.0207 0.2916 0.0066 0.0067 0.0140 -0.3481 0.1110 -0.0672 -0.0132 0.4228 -0.1423 0.0299 -0.0198 0.3865 -0.2628 0.0278 0.0192 -0.2792 0.1892 -0.2177 -0.0248 0.3831 0.1697 0.0869 -0.0699 0.0799 127. (0.00087) RY*( 3) C 4 s( 0.34%)p99.99( 90.29%)d27.42( 9.37%) -0.0000 -0.0025 0.0226 0.0539 0.0007 0.0094 0.1774 0.1381 -0.0703 0.0318 0.4420 0.5512 -0.2342 -0.0182 -0.3618 -0.3773 0.1368 0.0294 0.1126 0.0727 -0.0576 0.1109 -0.0278 -0.1424 0.0369 -0.1858 -0.0480 128. (0.00074) RY*( 4) C 4 s( 66.09%)p 0.36( 24.03%)d 0.15( 9.89%) -0.0000 0.0008 0.3884 0.7141 -0.0004 0.0037 0.2123 -0.1665 -0.1296 -0.0055 -0.0065 -0.2941 0.0481 -0.0017 -0.1996 -0.1389 0.0517 0.1195 -0.0316 -0.0365 -0.0738 -0.2223 -0.1475 0.0254 -0.0387 0.0260 -0.0530 129. (0.00066) RY*( 5) C 4 s( 4.51%)p19.49( 87.94%)d 1.67( 7.55%) 0.0000 0.0017 0.1486 0.1518 -0.0006 -0.0002 -0.0939 0.0917 0.0390 -0.0084 -0.6054 0.4139 0.2165 0.0012 0.2869 -0.4212 -0.1269 -0.0602 -0.0226 0.1489 -0.0048 0.0136 0.0148 -0.1412 -0.0686 -0.0875 -0.1283 130. (0.00028) RY*( 6) C 4 s( 8.50%)p 7.61( 64.68%)d 3.16( 26.82%) 0.0000 -0.0039 0.1310 0.2567 -0.0436 -0.0018 -0.2277 0.3136 -0.2684 0.0055 0.0716 0.3119 0.1095 0.0080 0.1509 0.4671 0.2628 -0.1676 -0.1312 -0.3889 0.1704 -0.0732 -0.0427 -0.1405 0.0561 -0.1120 -0.0056 131. (0.00020) RY*( 7) C 4 s( 1.52%)p 4.98( 7.55%)d60.00( 90.93%) 0.0000 -0.0009 -0.0199 0.1207 -0.0135 -0.0039 -0.1341 -0.0403 0.0213 0.0001 0.0492 0.0003 0.1875 0.0052 0.0517 0.1079 -0.0594 0.0884 0.6719 -0.1339 -0.3248 0.1049 0.2482 -0.0036 0.3395 0.0448 -0.3699 132. (0.00019) RY*( 8) C 4 s( 55.97%)p 0.53( 29.47%)d 0.26( 14.56%) -0.0000 -0.0031 0.5662 -0.4880 -0.0294 0.0091 0.3940 -0.0056 -0.2083 -0.0147 -0.1948 0.0460 0.0728 -0.0092 -0.1262 0.0670 0.1730 -0.0305 0.0507 -0.0736 -0.0506 -0.2018 0.2713 0.0392 0.1251 0.0312 0.0409 133. (0.00010) RY*( 9) C 4 s( 22.02%)p 0.53( 11.76%)d 3.01( 66.22%) -0.0000 0.0004 0.4516 -0.1210 0.0397 -0.0003 -0.0865 -0.1245 -0.0247 -0.0093 0.1162 0.0540 -0.1346 -0.0095 0.1023 0.0307 -0.2188 -0.0994 -0.0846 -0.0523 0.0622 0.4930 -0.4500 0.0536 0.1039 0.3376 -0.2557 134. (0.00007) RY*(10) C 4 s( 0.84%)p65.75( 55.10%)d52.57( 44.06%) 135. (0.00005) RY*(11) C 4 s( 0.25%)p92.65( 22.97%)d99.99( 76.79%) 136. (0.00004) RY*(12) C 4 s( 1.46%)p26.68( 38.89%)d40.93( 59.65%) 137. (0.00002) RY*(13) C 4 s( 2.86%)p 6.76( 19.33%)d27.23( 77.82%) 138. (0.00001) RY*(14) C 4 s( 2.71%)p12.27( 33.30%)d23.58( 63.98%) 139. (0.00001) RY*(15) C 4 s( 5.56%)p 3.54( 19.71%)d13.44( 74.73%) 140. (0.00000) RY*(16) C 4 s( 4.30%)p 1.89( 8.14%)d20.37( 87.56%) 141. (0.00001) RY*(17) C 4 s( 1.14%)p64.69( 73.44%)d22.39( 25.42%) 142. (0.00001) RY*(18) C 4 s( 1.12%)p17.86( 20.07%)d70.10( 78.80%) 143. (0.00000) RY*(19) C 4 s( 98.23%)p 0.01( 1.12%)d 0.01( 0.64%) 144. (0.00001) RY*(20) C 4 s( 2.08%)p 2.99( 6.22%)d44.07( 91.70%) 145. (0.00000) RY*(21) C 4 s( 0.41%)p99.99( 54.16%)d99.99( 45.44%) 146. (0.00000) RY*(22) C 4 s( 7.94%)p10.69( 84.85%)d 0.91( 7.21%) 147. (0.00614) RY*( 1) C 5 s( 4.19%)p21.79( 91.35%)d 1.06( 4.45%) -0.0000 0.0159 0.1965 0.0553 -0.0005 0.0179 -0.3386 0.1629 -0.0037 -0.0336 0.8768 -0.0099 0.0356 -0.0007 -0.0176 -0.0172 0.0130 0.1040 -0.0129 0.0098 -0.0240 -0.0547 0.0397 -0.1282 -0.1032 0.0228 -0.0270 148. (0.00380) RY*( 2) C 5 s( 15.54%)p 5.01( 77.91%)d 0.42( 6.56%) 0.0000 -0.0115 0.3906 -0.0518 -0.0050 0.0168 -0.4645 0.0737 -0.0233 0.0125 -0.2709 0.0340 0.0023 0.0195 0.6657 0.1951 -0.0289 0.0249 -0.0786 0.0073 -0.0663 -0.0558 0.0555 0.0016 -0.0560 -0.0030 0.2120 149. (0.00105) RY*( 3) C 5 s( 21.94%)p 2.46( 53.98%)d 1.10( 24.08%) 0.0000 -0.0150 0.4675 0.0238 -0.0057 0.0224 -0.0350 0.1910 -0.0814 0.0178 -0.1967 0.2742 -0.0079 -0.0273 -0.5596 0.1430 0.2152 0.1943 -0.1771 -0.1094 0.1336 -0.1803 0.0687 0.0769 -0.0923 0.2039 0.2205 150. (0.00076) RY*( 4) C 5 s( 46.14%)p 0.78( 35.78%)d 0.39( 18.08%) -0.0000 -0.0007 -0.2081 0.6466 0.0030 -0.0030 -0.1683 0.0089 0.1269 -0.0008 -0.0377 -0.1982 0.0102 0.0170 -0.1322 0.5028 -0.0429 -0.0162 -0.0708 0.2458 -0.0338 0.2556 0.0334 0.0090 0.0370 0.1634 0.1394 151. (0.00066) RY*( 5) C 5 s( 37.16%)p 0.63( 23.52%)d 1.06( 39.32%) 0.0000 0.0061 0.3083 0.5259 -0.0057 0.0031 0.1376 -0.1156 0.1006 0.0068 -0.0114 -0.2141 0.0240 -0.0124 0.1476 -0.3129 0.1625 -0.2480 0.1930 -0.3216 0.0412 -0.2672 -0.0262 0.0031 0.1208 0.2959 -0.1227 152. (0.00047) RY*( 6) C 5 s( 4.88%)p16.18( 78.92%)d 3.32( 16.20%) 0.0000 0.0047 0.1650 0.1456 -0.0182 0.0152 0.6035 -0.0658 0.0487 0.0103 0.1968 0.4250 0.0316 0.0181 0.2855 0.2351 -0.2458 0.2092 -0.0915 0.0590 -0.1986 -0.0165 0.1657 0.1628 0.0095 0.0992 -0.0527 153. (0.00037) RY*( 7) C 5 s( 3.42%)p 4.36( 14.92%)d23.88( 81.66%) 0.0000 -0.0026 -0.0012 0.1849 -0.0040 0.0094 0.0337 0.0820 0.0171 0.0044 0.0121 0.1601 0.0327 0.0071 0.1364 -0.2152 -0.2216 0.2287 -0.1803 -0.0620 0.5204 0.2370 -0.6222 -0.0170 -0.0439 0.0140 0.1071 154. (0.00019) RY*( 8) C 5 s( 3.26%)p20.91( 68.18%)d 8.76( 28.56%) 0.0000 0.0054 0.1544 0.0796 0.0490 0.0064 0.2970 0.2379 -0.3941 0.0007 -0.0185 -0.4881 -0.2170 -0.0043 -0.0293 -0.0111 -0.3081 0.1035 -0.1484 -0.1090 -0.1145 -0.0457 0.0551 -0.3259 0.0095 -0.2273 0.2544 155. (0.00013) RY*( 9) C 5 s( 8.56%)p 4.61( 39.49%)d 6.07( 51.95%) -0.0000 0.0039 0.2373 0.1629 0.0522 -0.0002 0.1453 -0.3645 -0.0667 -0.0079 0.0648 0.0144 -0.0224 0.0151 0.0465 -0.0176 0.4784 0.0158 -0.0392 0.4054 0.1917 -0.0020 -0.0059 -0.0829 0.0591 -0.5449 0.0964 156. (0.00007) RY*(10) C 5 s( 5.33%)p 4.24( 22.58%)d13.52( 72.09%) 157. (0.00005) RY*(11) C 5 s( 3.51%)p 9.42( 33.06%)d18.07( 63.43%) 158. (0.00006) RY*(12) C 5 s( 11.96%)p 2.27( 27.13%)d 5.09( 60.90%) 159. (0.00003) RY*(13) C 5 s( 11.08%)p 3.05( 33.82%)d 4.97( 55.09%) 160. (0.00001) RY*(14) C 5 s( 0.20%)p99.99( 22.93%)d99.99( 76.88%) 161. (0.00000) RY*(15) C 5 s( 9.78%)p 8.39( 82.10%)d 0.83( 8.12%) 162. (0.00000) RY*(16) C 5 s( 99.08%)p 0.01( 0.58%)d 0.00( 0.34%) 163. (0.00001) RY*(17) C 5 s( 5.18%)p15.04( 77.92%)d 3.26( 16.90%) 164. (0.00001) RY*(18) C 5 s( 0.93%)p19.34( 18.04%)d86.88( 81.03%) 165. (0.00000) RY*(19) C 5 s( 0.17%)p14.13( 2.34%)d99.99( 97.49%) 166. (0.00001) RY*(20) C 5 s( 4.73%)p 1.06( 5.04%)d19.08( 90.23%) 167. (0.00001) RY*(21) C 5 s( 1.85%)p44.97( 83.40%)d 7.95( 14.75%) 168. (0.00001) RY*(22) C 5 s( 1.11%)p 6.71( 7.46%)d82.26( 91.43%) 169. (0.00674) RY*( 1) C 6 s( 9.54%)p 8.83( 84.24%)d 0.65( 6.22%) -0.0000 0.0086 0.2996 -0.0740 0.0118 0.0348 -0.8001 0.0577 -0.1005 0.0043 -0.2425 -0.0900 0.0472 -0.0342 0.3408 -0.0287 0.0154 -0.0498 -0.1042 0.0306 0.0610 0.0954 0.0097 0.0974 0.0059 -0.1594 -0.0074 170. (0.00530) RY*( 2) C 6 s( 0.03%)p99.99( 90.03%)d99.99( 9.95%) 0.0000 -0.0034 -0.0095 0.0125 0.0027 0.0143 0.2223 0.0812 -0.0268 0.0322 0.4466 0.1367 -0.0457 0.0038 0.7865 0.0588 -0.0048 0.0774 0.0374 -0.0573 0.0309 -0.0563 0.0660 -0.0245 -0.0119 -0.2809 -0.0252 171. (0.00427) RY*( 3) C 6 s( 0.13%)p99.99( 72.30%)d99.99( 27.57%) -0.0000 -0.0094 0.0263 -0.0235 -0.0012 -0.0003 0.4152 0.0031 -0.0196 -0.0299 -0.6704 -0.0760 0.0497 0.0031 0.2897 0.0874 -0.0008 -0.0020 0.0115 -0.2600 0.0400 0.3104 0.0034 0.3303 -0.0263 0.0144 -0.0048 172. (0.00221) RY*( 4) C 6 s( 25.38%)p 1.20( 30.55%)d 1.74( 44.07%) -0.0000 0.0088 0.4861 -0.1320 -0.0067 0.0153 0.1342 -0.0815 -0.1276 -0.0151 0.2731 -0.3009 0.0962 0.0387 -0.2774 0.0927 -0.0517 0.1235 -0.1422 -0.3780 0.0546 -0.0501 -0.2055 0.2363 0.0410 -0.3836 0.0994 173. (0.00085) RY*( 5) C 6 s( 55.53%)p 0.25( 13.74%)d 0.55( 30.73%) 0.0000 -0.0025 0.1575 0.7273 -0.0393 0.0166 0.0105 0.0581 -0.0000 0.0197 -0.2006 0.2478 0.0328 -0.0213 -0.1321 0.0717 -0.0866 0.2590 -0.0515 0.0016 -0.0480 0.0037 0.0979 -0.2206 -0.1444 -0.3908 -0.0583 174. (0.00067) RY*( 6) C 6 s( 24.72%)p 1.45( 35.90%)d 1.59( 39.38%) -0.0000 0.0011 -0.1800 0.4632 -0.0159 -0.0085 -0.1876 -0.1794 0.0626 -0.0037 0.2634 -0.2324 0.1270 -0.0003 0.0861 0.3662 -0.0810 0.1132 0.0038 -0.1803 0.2526 0.2245 -0.1280 0.1832 0.0628 0.4223 0.0455 175. (0.00052) RY*( 7) C 6 s( 16.10%)p 1.22( 19.60%)d 3.99( 64.30%) 0.0000 0.0098 0.3973 0.0488 -0.0253 0.0205 0.0790 0.1502 -0.1204 0.0070 0.1673 0.3069 -0.0730 -0.0149 -0.1163 0.0920 -0.0510 -0.4347 0.3627 0.1573 0.1839 0.4760 -0.0394 0.0110 0.1445 0.0440 -0.1131 176. (0.00039) RY*( 8) C 6 s( 4.94%)p 5.64( 27.86%)d13.60( 67.20%) 0.0000 -0.0111 0.2168 -0.0433 0.0201 -0.0046 -0.0449 -0.1614 0.0697 0.0030 -0.1686 0.0661 -0.1597 0.0278 0.0650 0.4177 -0.0887 -0.2660 0.2339 -0.3971 0.0200 -0.5020 0.0949 -0.2933 -0.0155 0.1645 -0.1185 177. (0.00023) RY*( 9) C 6 s( 13.27%)p 0.62( 8.26%)d 5.91( 78.47%) -0.0000 -0.0017 0.3217 0.1673 -0.0345 0.0050 0.1291 -0.0055 -0.0728 -0.0024 0.1071 -0.1548 -0.0992 -0.0062 0.0658 -0.0809 -0.0662 -0.2718 -0.4358 0.0691 -0.2237 0.0282 0.5070 0.0202 -0.1716 0.3042 0.2931 178. (0.00018) RY*(10) C 6 s( 7.61%)p 6.30( 47.93%)d 5.84( 44.46%) 0.0000 -0.0021 0.0117 0.2734 -0.0349 0.0058 0.0813 0.2190 -0.2008 0.0094 -0.0766 -0.0920 0.1270 -0.0038 0.1213 -0.5278 -0.2460 -0.2465 -0.0749 -0.1502 0.1808 -0.2747 -0.3462 -0.1194 0.3015 0.1469 0.0302 179. (0.00010) RY*(11) C 6 s( 3.48%)p13.73( 47.84%)d13.97( 48.68%) 0.0000 -0.0040 0.1859 0.0080 -0.0136 0.0095 0.1629 -0.4130 0.1183 0.0088 -0.1121 -0.4473 0.1061 -0.0198 0.1627 0.0729 -0.1051 -0.0437 0.1076 0.4958 -0.0205 0.0693 -0.2466 -0.3846 0.0011 -0.0929 0.0700 180. (0.00008) RY*(12) C 6 s( 3.50%)p13.37( 46.84%)d14.17( 49.65%) 181. (0.00005) RY*(13) C 6 s( 4.29%)p 5.62( 24.11%)d16.70( 71.60%) 182. (0.00005) RY*(14) C 6 s( 18.84%)p 0.86( 16.27%)d 3.45( 64.90%) 183. (0.00005) RY*(15) C 6 s( 3.10%)p15.58( 48.32%)d15.66( 48.57%) 184. (0.00001) RY*(16) C 6 s( 2.37%)p 1.66( 3.94%)d39.50( 93.69%) 185. (0.00000) RY*(17) C 6 s( 98.03%)p 0.01( 0.66%)d 0.01( 1.31%) 186. (0.00001) RY*(18) C 6 s( 4.13%)p18.39( 75.98%)d 4.82( 19.89%) 187. (0.00001) RY*(19) C 6 s( 0.19%)p99.99( 61.63%)d99.99( 38.18%) 188. (0.00001) RY*(20) C 6 s( 0.54%)p35.85( 19.32%)d99.99( 80.14%) 189. (0.00001) RY*(21) C 6 s( 0.09%)p99.99( 36.85%)d99.99( 63.07%) 190. (0.00001) RY*(22) C 6 s( 4.07%)p21.77( 88.61%)d 1.80( 7.32%) 191. (0.00170) RY*( 1)Br 7 s( 14.17%)p 3.62( 51.29%)d 2.44( 34.54%) 0.0000 0.0000 0.0000 -0.0016 -0.0042 0.3761 0.0128 -0.0001 -0.0000 -0.0000 -0.0000 -0.0034 0.5521 0.3003 0.0090 0.0143 -0.0001 -0.0000 -0.0000 0.0035 -0.1887 0.1343 -0.0013 -0.0080 0.0004 0.0000 0.0000 -0.0048 0.1775 -0.1789 -0.0185 0.0065 -0.0005 0.0000 -0.0598 -0.1213 -0.0057 -0.0000 -0.2523 0.0775 0.0180 0.0000 0.0670 -0.0921 -0.0027 0.0000 0.4046 0.0344 -0.0145 0.0000 -0.2810 0.0080 0.0073 192. (0.00124) RY*( 2)Br 7 s( 7.82%)p 6.67( 52.17%)d 5.11( 40.00%) -0.0000 -0.0000 0.0000 -0.0057 -0.1565 0.2317 -0.0058 -0.0002 0.0000 -0.0000 -0.0000 0.0166 -0.0563 -0.0167 -0.0026 -0.0040 0.0001 -0.0000 -0.0000 0.0149 -0.3568 -0.0441 -0.0008 -0.0121 0.0003 -0.0000 0.0000 -0.0246 -0.5933 -0.1877 0.0230 0.0020 0.0004 0.0000 -0.2225 -0.0078 0.0073 -0.0000 -0.1251 0.0385 0.0015 0.0000 0.0152 -0.0382 -0.0023 0.0000 0.1504 0.0241 -0.0039 0.0000 0.5543 -0.0325 -0.0075 193. (0.00110) RY*( 3)Br 7 s( 17.05%)p 3.59( 61.15%)d 1.28( 21.79%) -0.0000 -0.0000 0.0000 -0.0076 -0.1392 0.3886 -0.0100 0.0008 -0.0000 0.0000 -0.0000 0.0230 0.1687 -0.0261 -0.0036 -0.0007 -0.0001 0.0000 -0.0000 0.0138 0.6740 0.1330 -0.0166 0.0100 -0.0004 -0.0000 0.0000 -0.0369 -0.2987 -0.1331 -0.0280 0.0127 -0.0001 0.0000 0.1928 -0.0603 0.0015 -0.0000 -0.0889 0.0243 -0.0029 -0.0000 -0.3494 0.0948 0.0037 0.0000 -0.1925 0.0091 0.0002 0.0000 0.0161 0.0117 -0.0013 194. (0.00042) RY*( 4)Br 7 s( 22.48%)p 0.35( 7.82%)d 3.10( 69.71%) 0.0000 0.0000 -0.0000 0.0064 0.2791 0.3832 -0.0003 0.0015 0.0004 0.0000 0.0000 -0.0098 0.0037 0.0266 0.0353 0.0006 -0.0003 0.0000 0.0000 -0.0139 0.0113 -0.1986 0.0903 -0.0007 -0.0005 0.0000 -0.0000 0.0169 -0.0488 -0.1501 -0.0538 -0.0089 0.0001 -0.0000 0.3194 0.1863 -0.0167 0.0000 0.1235 0.0283 0.0016 -0.0000 0.6466 0.2579 -0.0052 -0.0000 -0.1962 -0.1407 0.0049 -0.0000 0.0288 0.0070 -0.0132 195. (0.00036) RY*( 5)Br 7 s( 15.89%)p 2.67( 42.44%)d 2.62( 41.67%) 0.0000 0.0000 -0.0000 0.0077 0.1947 0.3477 -0.0065 -0.0025 -0.0004 -0.0000 0.0000 -0.0255 -0.1920 -0.1087 0.0117 -0.0020 -0.0001 -0.0000 0.0000 -0.0111 -0.1952 0.4799 -0.0435 -0.0095 0.0001 0.0000 -0.0000 0.0313 0.1562 -0.2802 -0.0218 0.0034 0.0005 -0.0000 -0.2567 -0.0861 0.0039 0.0000 0.5158 0.0359 -0.0121 0.0000 -0.1608 -0.0629 0.0066 -0.0000 -0.2033 0.0278 0.0052 -0.0000 -0.0619 -0.0094 -0.0005 196. (0.00016) RY*( 6)Br 7 s( 0.08%)p99.99( 14.41%)d99.99( 85.51%) -0.0000 -0.0000 0.0000 -0.0010 0.0133 0.0201 0.0152 0.0005 -0.0003 0.0000 -0.0000 0.0041 -0.0892 0.1435 -0.0076 -0.0011 0.0002 -0.0000 -0.0000 -0.0005 -0.0978 0.2721 0.0760 -0.0083 0.0009 -0.0000 -0.0000 -0.0001 -0.0792 0.1332 0.0378 -0.0233 -0.0000 -0.0000 -0.3176 -0.1245 -0.0055 0.0000 -0.5132 -0.2499 0.0016 0.0000 0.1286 0.1243 0.0273 0.0000 -0.4874 -0.3004 0.0164 -0.0000 -0.1772 -0.1428 0.0181 197. (0.00010) RY*( 7)Br 7 s( 2.61%)p26.80( 70.03%)d10.47( 27.36%) -0.0000 -0.0000 0.0000 0.0005 0.1586 0.0302 0.0035 0.0057 0.0006 -0.0000 -0.0000 0.0059 0.0087 0.0197 0.1075 -0.0184 0.0001 -0.0000 0.0000 0.0080 -0.1839 0.4182 0.0399 -0.0318 0.0001 -0.0000 0.0000 -0.0033 -0.4043 0.5543 -0.0634 -0.0410 0.0001 -0.0000 0.3493 0.1567 -0.0156 0.0000 0.0827 0.1305 0.0179 0.0000 -0.0245 -0.0481 -0.0120 0.0000 0.1177 0.1094 -0.0050 -0.0000 -0.1928 -0.1911 0.0076 198. (0.00005) RY*( 8)Br 7 s( 4.95%)p12.24( 60.58%)d 6.97( 34.47%) 199. (0.00003) RY*( 9)Br 7 s( 9.58%)p 6.39( 61.19%)d 3.05( 29.24%) 200. (0.00001) RY*(10)Br 7 s( 13.96%)p 4.48( 62.49%)d 1.69( 23.55%) 201. (0.00000) RY*(11)Br 7 s( 98.31%)p 0.01( 1.04%)d 0.01( 0.65%) 202. (0.00000) RY*(12)Br 7 s( 8.75%)p 5.64( 49.37%)d 4.79( 41.88%) 203. (0.00000) RY*(13)Br 7 s( 0.23%)p99.99( 96.38%)d14.86( 3.40%) 204. (0.00000) RY*(14)Br 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.08%) 205. (0.00000) RY*(15)Br 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 206. (0.00000) RY*(16)Br 7 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 207. (0.00000) RY*(17)Br 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 208. (0.00001) RY*(18)Br 7 s( 0.01%)p 1.00( 95.48%)d 0.05( 4.51%) 209. (0.00000) RY*(19)Br 7 s( 0.03%)p99.99( 99.80%)d 6.58( 0.17%) 210. (0.00000) RY*(20)Br 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 211. (0.00000) RY*(21)Br 7 s( 0.01%)p99.99( 99.87%)d11.75( 0.12%) 212. (0.00000) RY*(22)Br 7 s( 0.01%)p99.99( 8.06%)d99.99( 91.93%) 213. (0.00000) RY*(23)Br 7 s( 0.02%)p 2.51( 0.05%)d99.99( 99.92%) 214. (0.00001) RY*(24)Br 7 s( 75.70%)p 0.14( 10.39%)d 0.18( 13.91%) 215. (0.00000) RY*(25)Br 7 s( 0.13%)p78.21( 10.29%)d99.99( 89.58%) 216. (0.00000) RY*(26)Br 7 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 217. (0.00000) RY*(27)Br 7 s( 4.67%)p 7.20( 33.65%)d13.19( 61.67%) 218. (0.00000) RY*(28)Br 7 s( 2.52%)p 4.13( 10.38%)d34.62( 87.10%) 219. (0.00000) RY*(29)Br 7 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 220. (0.00000) RY*(30)Br 7 s( 0.56%)p99.99( 94.24%)d 9.22( 5.19%) 221. (0.00000) RY*(31)Br 7 s( 0.10%)p 4.76( 0.49%)d99.99( 99.41%) 222. (0.00000) RY*(32)Br 7 s( 0.01%)p 1.00( 0.04%)d99.99( 99.96%) 223. (0.00000) RY*(33)Br 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 224. (0.00001) RY*(34)Br 7 s( 0.19%)p35.73( 6.91%)d99.99( 92.90%) 225. (0.00000) RY*(35)Br 7 s( 0.06%)p 2.35( 0.14%)d99.99( 99.80%) 226. (0.00202) RY*( 1) H 8 s( 96.64%)p 0.03( 3.36%) -0.0004 0.9830 -0.0055 -0.0653 0.1232 -0.1189 227. (0.00020) RY*( 2) H 8 s( 52.34%)p 0.91( 47.66%) -0.0084 0.1055 0.7157 -0.0182 -0.1753 0.6675 228. (0.00010) RY*( 3) H 8 s( 27.44%)p 2.64( 72.56%) 229. (0.00009) RY*( 4) H 8 s( 0.88%)p99.99( 99.12%) 230. (0.00007) RY*( 5) H 8 s( 22.86%)p 3.37( 77.14%) 231. (0.00174) RY*( 1) H 9 s( 98.83%)p 0.01( 1.17%) -0.0045 0.9941 0.0008 -0.0851 -0.0641 0.0173 232. (0.00013) RY*( 2) H 9 s( 38.27%)p 1.61( 61.73%) -0.0001 -0.0611 0.6156 -0.1206 -0.7763 0.0124 233. (0.00013) RY*( 3) H 9 s( 0.06%)p99.99( 99.94%) -0.0002 0.0114 0.0226 -0.0788 0.0134 -0.9965 234. (0.00008) RY*( 4) H 9 s( 51.13%)p 0.96( 48.87%) 235. (0.00004) RY*( 5) H 9 s( 11.74%)p 7.52( 88.26%) 236. (0.00095) RY*( 1) H 10 s( 98.11%)p 0.02( 1.89%) -0.0033 0.9905 0.0018 -0.0422 -0.1245 0.0398 237. (0.00017) RY*( 2) H 10 s( 60.23%)p 0.66( 39.77%) -0.0010 -0.0267 0.7756 -0.6191 -0.0291 -0.1167 238. (0.00012) RY*( 3) H 10 s( 0.36%)p99.99( 99.64%) 0.0006 -0.0318 0.0505 -0.1260 0.1050 0.9847 239. (0.00007) RY*( 4) H 10 s( 35.42%)p 1.82( 64.58%) 240. (0.00004) RY*( 5) H 10 s( 5.91%)p15.91( 94.09%) 241. (0.00154) RY*( 1) H 11 s( 98.17%)p 0.02( 1.83%) -0.0042 0.9908 0.0002 0.0505 -0.0778 -0.0986 242. (0.00014) RY*( 2) H 11 s( 3.68%)p26.19( 96.32%) 0.0008 0.0075 0.1916 -0.2830 -0.7698 0.5390 243. (0.00012) RY*( 3) H 11 s( 54.96%)p 0.82( 45.04%) 0.0016 -0.0600 0.7389 -0.2437 -0.1518 -0.6066 244. (0.00010) RY*( 4) H 11 s( 37.84%)p 1.64( 62.16%) 245. (0.00004) RY*( 5) H 11 s( 5.39%)p17.54( 94.61%) 246. (0.00091) RY*( 1) H 12 s( 96.85%)p 0.03( 3.15%) -0.0036 0.9841 0.0078 0.0205 -0.0593 -0.1659 247. (0.00016) RY*( 2) H 12 s( 52.05%)p 0.92( 47.95%) -0.0012 -0.0783 0.7172 0.6052 -0.1383 -0.3067 248. (0.00013) RY*( 3) H 12 s( 1.68%)p58.37( 98.32%) -0.0012 0.0179 0.1285 -0.1442 -0.8900 0.4126 249. (0.00006) RY*( 4) H 12 s( 45.05%)p 1.22( 54.95%) 250. (0.00002) RY*( 5) H 12 s( 4.40%)p21.75( 95.60%) 251. (0.00154) RY*( 1) H 13 s( 98.17%)p 0.02( 1.83%) -0.0042 0.9908 0.0002 -0.0505 0.0778 -0.0986 252. (0.00014) RY*( 2) H 13 s( 3.68%)p26.19( 96.32%) 0.0008 0.0075 0.1916 0.2830 0.7698 0.5390 253. (0.00012) RY*( 3) H 13 s( 54.96%)p 0.82( 45.04%) 0.0016 -0.0600 0.7389 0.2437 0.1518 -0.6066 254. (0.00010) RY*( 4) H 13 s( 37.84%)p 1.64( 62.16%) 255. (0.00004) RY*( 5) H 13 s( 5.39%)p17.54( 94.61%) 256. (0.00091) RY*( 1) H 14 s( 96.85%)p 0.03( 3.15%) -0.0036 0.9841 0.0078 -0.0205 0.0593 -0.1659 257. (0.00016) RY*( 2) H 14 s( 52.05%)p 0.92( 47.95%) -0.0012 -0.0783 0.7172 -0.6052 0.1383 -0.3067 258. (0.00013) RY*( 3) H 14 s( 1.68%)p58.37( 98.32%) -0.0012 0.0179 0.1285 0.1442 0.8900 0.4126 259. (0.00006) RY*( 4) H 14 s( 45.05%)p 1.22( 54.95%) 260. (0.00002) RY*( 5) H 14 s( 4.40%)p21.75( 95.60%) 261. (0.00174) RY*( 1) H 15 s( 98.83%)p 0.01( 1.17%) -0.0045 0.9941 0.0008 0.0851 0.0641 0.0173 262. (0.00013) RY*( 2) H 15 s( 38.27%)p 1.61( 61.73%) -0.0001 -0.0611 0.6156 0.1206 0.7763 0.0124 263. (0.00013) RY*( 3) H 15 s( 0.06%)p99.99( 99.94%) -0.0002 0.0114 0.0226 0.0788 -0.0134 -0.9965 264. (0.00008) RY*( 4) H 15 s( 51.13%)p 0.96( 48.87%) 265. (0.00004) RY*( 5) H 15 s( 11.74%)p 7.52( 88.26%) 266. (0.00095) RY*( 1) H 16 s( 98.11%)p 0.02( 1.89%) -0.0033 0.9905 0.0018 0.0422 0.1245 0.0398 267. (0.00017) RY*( 2) H 16 s( 60.23%)p 0.66( 39.77%) -0.0010 -0.0267 0.7756 0.6191 0.0291 -0.1167 268. (0.00012) RY*( 3) H 16 s( 0.36%)p99.99( 99.64%) 0.0006 -0.0318 0.0505 0.1260 -0.1050 0.9847 269. (0.00007) RY*( 4) H 16 s( 35.42%)p 1.82( 64.58%) 270. (0.00004) RY*( 5) H 16 s( 5.91%)p15.91( 94.09%) 271. (0.00202) RY*( 1) H 17 s( 96.64%)p 0.03( 3.36%) -0.0004 0.9830 -0.0055 0.0653 -0.1232 -0.1189 272. (0.00020) RY*( 2) H 17 s( 52.34%)p 0.91( 47.66%) -0.0084 0.1055 0.7157 0.0182 0.1753 0.6675 273. (0.00010) RY*( 3) H 17 s( 27.44%)p 2.64( 72.56%) 274. (0.00009) RY*( 4) H 17 s( 0.88%)p99.99( 99.12%) 275. (0.00007) RY*( 5) H 17 s( 22.86%)p 3.37( 77.14%) 276. (0.00170) RY*( 1)Br 18 s( 14.17%)p 3.62( 51.29%)d 2.44( 34.54%) -0.0000 0.0000 -0.0000 -0.0016 -0.0042 0.3761 0.0128 -0.0001 -0.0000 -0.0000 0.0000 0.0034 -0.5521 -0.3003 -0.0090 -0.0143 0.0001 -0.0000 0.0000 -0.0035 0.1887 -0.1343 0.0013 0.0080 -0.0004 -0.0000 0.0000 -0.0048 0.1775 -0.1789 -0.0185 0.0065 -0.0005 -0.0000 -0.0598 -0.1213 -0.0057 -0.0000 0.2523 -0.0775 -0.0180 -0.0000 -0.0670 0.0921 0.0027 -0.0000 0.4046 0.0344 -0.0145 -0.0000 -0.2810 0.0080 0.0073 277. (0.00124) RY*( 2)Br 18 s( 7.82%)p 6.67( 52.17%)d 5.11( 40.00%) 0.0000 -0.0000 -0.0000 -0.0057 -0.1565 0.2317 -0.0058 -0.0002 0.0000 -0.0000 0.0000 -0.0166 0.0563 0.0167 0.0026 0.0040 -0.0001 0.0000 0.0000 -0.0149 0.3568 0.0441 0.0008 0.0121 -0.0003 -0.0000 -0.0000 -0.0246 -0.5933 -0.1877 0.0230 0.0020 0.0004 -0.0000 -0.2225 -0.0078 0.0073 -0.0000 0.1251 -0.0385 -0.0015 0.0000 -0.0152 0.0382 0.0023 0.0000 0.1504 0.0241 -0.0039 0.0000 0.5543 -0.0325 -0.0075 278. (0.00110) RY*( 3)Br 18 s( 17.05%)p 3.59( 61.15%)d 1.28( 21.79%) -0.0000 -0.0000 -0.0000 -0.0076 -0.1392 0.3886 -0.0100 0.0008 -0.0000 -0.0000 0.0000 -0.0230 -0.1687 0.0261 0.0036 0.0007 0.0001 0.0000 0.0000 -0.0138 -0.6740 -0.1330 0.0166 -0.0100 0.0004 -0.0000 -0.0000 -0.0369 -0.2987 -0.1331 -0.0280 0.0127 -0.0001 0.0000 0.1928 -0.0603 0.0015 -0.0000 0.0889 -0.0243 0.0029 0.0000 0.3494 -0.0948 -0.0037 0.0000 -0.1925 0.0091 0.0002 0.0000 0.0161 0.0117 -0.0013 279. (0.00042) RY*( 4)Br 18 s( 22.48%)p 0.35( 7.82%)d 3.10( 69.71%) 0.0000 0.0000 0.0000 0.0064 0.2791 0.3832 -0.0003 0.0015 0.0004 0.0000 -0.0000 0.0098 -0.0037 -0.0266 -0.0353 -0.0006 0.0003 -0.0000 -0.0000 0.0139 -0.0113 0.1986 -0.0903 0.0007 0.0005 0.0000 0.0000 0.0169 -0.0488 -0.1501 -0.0538 -0.0089 0.0001 0.0000 0.3194 0.1863 -0.0167 0.0000 -0.1235 -0.0283 -0.0016 -0.0000 -0.6466 -0.2579 0.0052 -0.0000 -0.1962 -0.1407 0.0049 -0.0000 0.0288 0.0070 -0.0132 280. (0.00036) RY*( 5)Br 18 s( 15.89%)p 2.67( 42.44%)d 2.62( 41.67%) 0.0000 0.0000 0.0000 0.0077 0.1947 0.3477 -0.0065 -0.0025 -0.0004 0.0000 -0.0000 0.0255 0.1920 0.1087 -0.0117 0.0020 0.0001 -0.0000 -0.0000 0.0111 0.1952 -0.4799 0.0435 0.0095 -0.0001 0.0000 0.0000 0.0313 0.1562 -0.2802 -0.0218 0.0034 0.0005 -0.0000 -0.2567 -0.0861 0.0039 0.0000 -0.5158 -0.0359 0.0121 -0.0000 0.1608 0.0629 -0.0066 -0.0000 -0.2033 0.0278 0.0052 -0.0000 -0.0619 -0.0094 -0.0005 281. (0.00016) RY*( 6)Br 18 s( 0.08%)p99.99( 14.41%)d99.99( 85.51%) 0.0000 -0.0000 0.0000 -0.0010 0.0133 0.0201 0.0152 0.0005 -0.0003 0.0000 -0.0000 -0.0041 0.0892 -0.1435 0.0076 0.0011 -0.0002 0.0000 -0.0000 0.0005 0.0978 -0.2721 -0.0760 0.0083 -0.0009 0.0000 -0.0000 -0.0001 -0.0792 0.1332 0.0378 -0.0233 -0.0000 0.0000 -0.3176 -0.1245 -0.0055 -0.0000 0.5132 0.2499 -0.0016 0.0000 -0.1286 -0.1243 -0.0273 0.0000 -0.4874 -0.3004 0.0164 0.0000 -0.1772 -0.1428 0.0181 282. (0.00010) RY*( 7)Br 18 s( 2.61%)p26.80( 70.03%)d10.47( 27.36%) 0.0000 -0.0000 0.0000 0.0005 0.1586 0.0302 0.0035 0.0057 0.0006 0.0000 -0.0000 -0.0059 -0.0087 -0.0197 -0.1075 0.0184 -0.0001 0.0000 0.0000 -0.0080 0.1839 -0.4182 -0.0399 0.0318 -0.0001 0.0000 -0.0000 -0.0033 -0.4043 0.5543 -0.0634 -0.0410 0.0001 -0.0000 0.3493 0.1567 -0.0156 -0.0000 -0.0827 -0.1305 -0.0179 -0.0000 0.0245 0.0481 0.0120 -0.0000 0.1177 0.1094 -0.0050 -0.0000 -0.1928 -0.1911 0.0076 283. (0.00005) RY*( 8)Br 18 s( 4.95%)p12.24( 60.58%)d 6.97( 34.47%) 284. (0.00003) RY*( 9)Br 18 s( 9.58%)p 6.39( 61.19%)d 3.05( 29.24%) 285. (0.00001) RY*(10)Br 18 s( 13.96%)p 4.48( 62.49%)d 1.69( 23.55%) 286. (0.00000) RY*(11)Br 18 s( 98.31%)p 0.01( 1.04%)d 0.01( 0.65%) 287. (0.00000) RY*(12)Br 18 s( 8.75%)p 5.64( 49.37%)d 4.79( 41.88%) 288. (0.00000) RY*(13)Br 18 s( 0.23%)p99.99( 96.38%)d14.86( 3.40%) 289. (0.00000) RY*(14)Br 18 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.08%) 290. (0.00000) RY*(15)Br 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 291. (0.00000) RY*(16)Br 18 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 292. (0.00000) RY*(17)Br 18 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 293. (0.00001) RY*(18)Br 18 s( 0.01%)p 1.00( 95.48%)d 0.05( 4.51%) 294. (0.00000) RY*(19)Br 18 s( 0.03%)p99.99( 99.80%)d 6.58( 0.17%) 295. (0.00000) RY*(20)Br 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 296. (0.00000) RY*(21)Br 18 s( 0.01%)p99.99( 99.87%)d11.75( 0.12%) 297. (0.00000) RY*(22)Br 18 s( 0.01%)p99.99( 8.06%)d99.99( 91.93%) 298. (0.00000) RY*(23)Br 18 s( 0.02%)p 2.51( 0.05%)d99.99( 99.92%) 299. (0.00001) RY*(24)Br 18 s( 75.70%)p 0.14( 10.39%)d 0.18( 13.91%) 300. (0.00000) RY*(25)Br 18 s( 0.13%)p78.21( 10.29%)d99.99( 89.58%) 301. (0.00000) RY*(26)Br 18 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 302. (0.00000) RY*(27)Br 18 s( 4.67%)p 7.20( 33.65%)d13.19( 61.67%) 303. (0.00000) RY*(28)Br 18 s( 2.52%)p 4.13( 10.38%)d34.62( 87.10%) 304. (0.00000) RY*(29)Br 18 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 305. (0.00000) RY*(30)Br 18 s( 0.56%)p99.99( 94.24%)d 9.22( 5.19%) 306. (0.00000) RY*(31)Br 18 s( 0.10%)p 4.76( 0.49%)d99.99( 99.41%) 307. (0.00000) RY*(32)Br 18 s( 0.01%)p 1.00( 0.04%)d99.99( 99.96%) 308. (0.00000) RY*(33)Br 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 309. (0.00001) RY*(34)Br 18 s( 0.19%)p35.73( 6.91%)d99.99( 92.90%) 310. (0.00000) RY*(35)Br 18 s( 0.06%)p 2.35( 0.14%)d99.99( 99.80%) 311. (0.02551) BD*( 1) C 1 - C 2 ( 48.48%) 0.6963* C 1 s( 30.45%)p 2.28( 69.42%)d 0.00( 0.13%) 0.0000 -0.5517 0.0086 -0.0067 -0.0006 0.3813 -0.0020 0.0007 -0.0003 0.3231 -0.0263 0.0002 -0.0007 -0.6661 -0.0028 0.0041 -0.0031 -0.0126 -0.0003 0.0241 0.0016 0.0070 0.0064 0.0004 -0.0010 -0.0223 -0.0018 ( 51.52%) -0.7177* C 2 s( 27.66%)p 2.61( 72.21%)d 0.00( 0.13%) -0.0003 -0.5257 -0.0153 -0.0022 0.0001 -0.3560 0.0022 0.0045 -0.0006 -0.3015 -0.0185 0.0078 0.0020 0.7094 -0.0256 -0.0090 -0.0008 -0.0160 0.0055 0.0231 -0.0009 0.0189 -0.0001 0.0002 -0.0007 -0.0122 -0.0023 312. (0.03373) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 30.78%)p 2.24( 69.06%)d 0.01( 0.16%) 0.0002 0.5545 -0.0087 0.0140 0.0003 -0.0095 -0.0004 -0.0028 0.0015 0.8282 -0.0159 -0.0059 0.0032 -0.0622 0.0196 -0.0026 0.0030 -0.0052 0.0027 0.0020 0.0001 0.0055 -0.0032 -0.0363 -0.0037 -0.0115 -0.0053 ( 50.00%) -0.7071* C 6 s( 30.78%)p 2.24( 69.06%)d 0.01( 0.16%) 0.0002 0.5545 -0.0087 0.0140 0.0003 0.0095 0.0004 0.0028 -0.0015 -0.8282 0.0159 0.0059 -0.0032 -0.0622 0.0196 -0.0026 0.0030 -0.0052 0.0027 -0.0020 -0.0001 -0.0055 0.0032 -0.0363 -0.0037 -0.0115 -0.0053 313. (0.02727) BD*( 1) C 1 - H 17 ( 38.54%) 0.6208* C 1 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) 0.0001 -0.4857 -0.0234 -0.0040 0.0002 -0.8053 -0.0027 -0.0186 -0.0059 0.3225 -0.0108 0.0053 0.0023 0.0972 -0.0084 0.0018 -0.0011 0.0106 0.0064 -0.0004 0.0030 -0.0019 -0.0016 -0.0192 -0.0054 0.0156 0.0021 ( 61.46%) -0.7840* H 17 s( 99.84%)p 0.00( 0.16%) -0.9992 -0.0058 0.0002 0.0358 -0.0157 -0.0087 314. (0.04280) BD*( 1) C 1 -Br 18 ( 52.03%) 0.7213* C 1 s( 15.23%)p 5.55( 84.47%)d 0.02( 0.30%) -0.0000 0.3890 -0.0119 -0.0291 -0.0011 -0.4498 -0.0365 0.0070 0.0035 -0.3192 -0.0006 0.0090 0.0041 -0.7337 -0.0224 0.0156 0.0069 0.0190 -0.0027 0.0375 -0.0034 0.0223 -0.0009 0.0057 0.0003 0.0260 -0.0030 ( 47.97%) -0.6926*Br 18 s( 11.46%)p 7.71( 88.28%)d 0.02( 0.26%) 0.0000 0.0000 0.0003 0.3364 -0.0371 0.0014 -0.0000 0.0000 0.0000 0.0000 0.0001 0.4700 -0.0224 0.0022 0.0010 0.0001 -0.0000 0.0000 0.0001 0.3484 -0.0157 0.0013 0.0002 0.0002 -0.0000 0.0000 0.0002 0.7338 -0.0362 0.0042 0.0004 0.0004 -0.0000 0.0000 0.0164 -0.0002 0.0004 0.0001 0.0346 -0.0009 0.0008 0.0000 0.0261 -0.0018 0.0004 0.0001 0.0044 0.0002 0.0002 -0.0000 0.0215 -0.0016 0.0005 315. (0.01839) BD*( 1) C 2 - C 3 ( 49.46%) 0.7033* C 2 s( 28.05%)p 2.56( 71.84%)d 0.00( 0.11%) -0.0000 -0.5293 -0.0173 0.0019 -0.0004 -0.3703 -0.0063 0.0068 -0.0004 -0.2939 -0.0237 0.0089 0.0022 -0.7025 0.0233 0.0074 0.0008 -0.0163 0.0051 -0.0202 -0.0004 -0.0183 0.0005 -0.0013 -0.0002 -0.0094 -0.0025 ( 50.54%) -0.7109* C 3 s( 27.61%)p 2.62( 72.30%)d 0.00( 0.09%) -0.0003 -0.5252 0.0141 -0.0011 0.0001 0.3652 -0.0131 -0.0040 0.0017 0.3152 -0.0296 -0.0032 -0.0002 0.6993 0.0088 -0.0120 -0.0018 -0.0060 -0.0011 -0.0192 0.0025 -0.0090 -0.0038 -0.0010 -0.0019 -0.0201 0.0032 316. (0.01772) BD*( 1) C 2 - H 15 ( 39.52%) 0.6286* C 2 s( 21.93%)p 3.56( 77.96%)d 0.01( 0.11%) -0.0001 0.4679 -0.0184 -0.0015 -0.0003 -0.8557 -0.0009 -0.0054 -0.0016 0.2159 0.0242 0.0018 0.0002 0.0083 -0.0054 0.0005 0.0005 -0.0211 0.0026 0.0023 -0.0007 -0.0023 0.0015 0.0200 0.0052 -0.0143 -0.0051 ( 60.48%) -0.7777* H 15 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0032 0.0002 0.0169 -0.0023 0.0012 317. (0.01212) BD*( 1) C 2 - H 16 ( 38.97%) 0.6243* C 2 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.09%) -0.0002 0.4728 -0.0100 0.0029 0.0001 0.0360 0.0164 -0.0018 0.0004 -0.8794 -0.0178 -0.0115 -0.0015 -0.0065 -0.0047 0.0001 0.0008 -0.0067 0.0014 -0.0020 0.0012 0.0030 -0.0004 -0.0256 -0.0039 -0.0126 -0.0053 ( 61.03%) -0.7812* H 16 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0012 0.0001 0.0010 0.0166 0.0011 318. (0.01390) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 28.08%)p 2.56( 71.82%)d 0.00( 0.10%) 0.0002 0.5297 -0.0152 0.0021 0.0001 -0.0041 0.0001 -0.0011 -0.0019 0.8465 -0.0101 -0.0128 -0.0010 0.0183 -0.0318 0.0031 0.0009 -0.0023 0.0012 0.0019 -0.0029 -0.0070 0.0045 -0.0269 0.0026 -0.0124 -0.0019 ( 50.00%) -0.7071* C 4 s( 28.08%)p 2.56( 71.82%)d 0.00( 0.10%) 0.0002 0.5297 -0.0152 0.0021 0.0001 0.0041 -0.0001 0.0011 0.0019 -0.8465 0.0101 0.0128 0.0010 0.0183 -0.0318 0.0031 0.0009 -0.0023 0.0012 -0.0019 0.0029 0.0070 -0.0045 -0.0269 0.0026 -0.0124 -0.0019 319. (0.01715) BD*( 1) C 3 - H 13 ( 40.17%) 0.6338* C 3 s( 21.97%)p 3.55( 77.93%)d 0.00( 0.10%) 0.0001 -0.4684 -0.0168 0.0043 0.0002 -0.8322 -0.0088 -0.0058 -0.0015 0.2898 -0.0064 0.0012 0.0006 -0.0474 0.0165 -0.0001 -0.0002 0.0139 0.0038 0.0037 -0.0042 -0.0012 0.0030 -0.0232 -0.0007 0.0155 0.0006 ( 59.83%) -0.7735* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0027 -0.0002 0.0164 -0.0066 0.0024 320. (0.01179) BD*( 1) C 3 - H 14 ( 39.56%) 0.6290* C 3 s( 22.33%)p 3.48( 77.59%)d 0.00( 0.08%) 0.0002 -0.4724 -0.0103 -0.0022 -0.0002 0.4147 0.0181 0.0041 0.0009 0.3123 0.0010 0.0053 -0.0001 -0.7112 -0.0094 -0.0105 -0.0010 -0.0095 0.0003 0.0201 0.0017 0.0122 0.0038 -0.0039 -0.0003 -0.0114 -0.0027 ( 60.44%) -0.7774* H 14 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0010 -0.0002 -0.0071 -0.0069 0.0147 321. (0.01839) BD*( 1) C 4 - C 5 ( 50.54%) 0.7109* C 4 s( 27.61%)p 2.62( 72.30%)d 0.00( 0.09%) 0.0003 0.5252 -0.0141 0.0011 -0.0001 0.3652 -0.0131 -0.0040 0.0017 0.3152 -0.0296 -0.0032 -0.0002 -0.6993 -0.0088 0.0120 0.0018 0.0060 0.0011 -0.0192 0.0025 -0.0090 -0.0038 0.0010 0.0019 0.0201 -0.0032 ( 49.46%) -0.7033* C 5 s( 28.05%)p 2.56( 71.84%)d 0.00( 0.11%) 0.0000 0.5293 0.0173 -0.0019 0.0004 -0.3703 -0.0063 0.0068 -0.0004 -0.2939 -0.0237 0.0089 0.0022 0.7025 -0.0233 -0.0074 -0.0008 0.0163 -0.0051 -0.0202 -0.0004 -0.0183 0.0005 0.0013 0.0002 0.0094 0.0025 322. (0.01715) BD*( 1) C 4 - H 11 ( 40.17%) 0.6338* C 4 s( 21.97%)p 3.55( 77.93%)d 0.00( 0.10%) -0.0001 0.4684 0.0168 -0.0043 -0.0002 -0.8322 -0.0088 -0.0058 -0.0015 0.2898 -0.0064 0.0012 0.0006 0.0474 -0.0165 0.0001 0.0002 -0.0139 -0.0038 0.0037 -0.0042 -0.0012 0.0030 0.0232 0.0007 -0.0155 -0.0006 ( 59.83%) -0.7735* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0027 0.0002 0.0164 -0.0066 -0.0024 323. (0.01179) BD*( 1) C 4 - H 12 ( 39.56%) 0.6290* C 4 s( 22.33%)p 3.48( 77.59%)d 0.00( 0.08%) 0.0002 -0.4724 -0.0103 -0.0022 -0.0002 -0.4147 -0.0181 -0.0041 -0.0009 -0.3123 -0.0010 -0.0053 0.0001 -0.7112 -0.0094 -0.0105 -0.0010 -0.0095 0.0003 -0.0201 -0.0017 -0.0122 -0.0038 -0.0039 -0.0003 -0.0114 -0.0027 ( 60.44%) -0.7774* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0010 -0.0002 0.0071 0.0069 0.0147 324. (0.02551) BD*( 1) C 5 - C 6 ( 51.52%) 0.7177* C 5 s( 27.66%)p 2.61( 72.21%)d 0.00( 0.13%) 0.0003 0.5257 0.0153 0.0022 -0.0001 -0.3560 0.0022 0.0045 -0.0006 -0.3015 -0.0185 0.0078 0.0020 -0.7094 0.0256 0.0090 0.0008 0.0160 -0.0055 0.0231 -0.0009 0.0189 -0.0001 -0.0002 0.0007 0.0122 0.0023 ( 48.48%) -0.6963* C 6 s( 30.45%)p 2.28( 69.42%)d 0.00( 0.13%) -0.0000 0.5517 -0.0086 0.0067 0.0006 0.3813 -0.0020 0.0007 -0.0003 0.3231 -0.0263 0.0002 -0.0007 0.6661 0.0028 -0.0041 0.0031 0.0126 0.0003 0.0241 0.0016 0.0070 0.0064 -0.0004 0.0010 0.0223 0.0018 325. (0.01772) BD*( 1) C 5 - H 9 ( 39.52%) 0.6286* C 5 s( 21.93%)p 3.56( 77.96%)d 0.01( 0.11%) 0.0001 -0.4679 0.0184 0.0015 0.0003 -0.8557 -0.0009 -0.0054 -0.0016 0.2159 0.0242 0.0018 0.0002 -0.0083 0.0054 -0.0005 -0.0005 0.0211 -0.0026 0.0023 -0.0007 -0.0023 0.0015 -0.0200 -0.0052 0.0143 0.0051 ( 60.48%) -0.7777* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0032 -0.0002 0.0169 -0.0023 -0.0012 326. (0.01212) BD*( 1) C 5 - H 10 ( 38.97%) 0.6243* C 5 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.09%) 0.0002 -0.4728 0.0100 -0.0029 -0.0001 0.0360 0.0164 -0.0018 0.0004 -0.8794 -0.0178 -0.0115 -0.0015 0.0065 0.0047 -0.0001 -0.0008 0.0067 -0.0014 -0.0020 0.0012 0.0030 -0.0004 0.0256 0.0039 0.0126 0.0053 ( 61.03%) -0.7812* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0012 -0.0001 0.0010 0.0166 -0.0011 327. (0.04280) BD*( 1) C 6 -Br 7 ( 52.03%) 0.7213* C 6 s( 15.23%)p 5.55( 84.47%)d 0.02( 0.30%) -0.0000 0.3890 -0.0119 -0.0291 -0.0011 0.4498 0.0365 -0.0070 -0.0035 0.3192 0.0006 -0.0090 -0.0041 -0.7337 -0.0224 0.0156 0.0069 0.0190 -0.0027 -0.0375 0.0034 -0.0223 0.0009 0.0057 0.0003 0.0260 -0.0030 ( 47.97%) -0.6926*Br 7 s( 11.46%)p 7.71( 88.28%)d 0.02( 0.26%) 0.0000 0.0000 0.0003 0.3364 -0.0371 0.0014 -0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.4700 0.0224 -0.0022 -0.0010 -0.0001 0.0000 -0.0000 -0.0001 -0.3484 0.0157 -0.0013 -0.0002 -0.0002 0.0000 0.0000 0.0002 0.7338 -0.0362 0.0042 0.0004 0.0004 -0.0000 0.0000 0.0164 -0.0002 0.0004 -0.0001 -0.0346 0.0009 -0.0008 -0.0000 -0.0261 0.0018 -0.0004 0.0001 0.0044 0.0002 0.0002 -0.0000 0.0215 -0.0016 0.0005 328. (0.02727) BD*( 1) C 6 - H 8 ( 38.54%) 0.6208* C 6 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) -0.0001 0.4857 0.0234 0.0040 -0.0002 -0.8053 -0.0027 -0.0186 -0.0059 0.3225 -0.0108 0.0053 0.0023 -0.0972 0.0084 -0.0018 0.0011 -0.0106 -0.0064 -0.0004 0.0030 -0.0019 -0.0016 0.0192 0.0054 -0.0156 -0.0021 ( 61.46%) -0.7840* H 8 s( 99.84%)p 0.00( 0.16%) 0.9992 0.0058 -0.0002 0.0358 -0.0157 0.0087 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 34.2 220.1 35.8 218.0 2.0 145.2 41.6 1.0 2. BD ( 1) C 1 - C 6 90.0 89.6 93.0 90.8 3.2 93.0 270.8 3.2 4. BD ( 1) C 1 -Br 18 142.4 217.1 142.3 212.8 2.6 38.6 36.6 1.1 5. BD ( 1) C 2 - C 3 34.3 39.4 35.6 39.6 1.3 147.1 218.9 1.5 6. BD ( 1) C 2 - H 15 90.1 165.7 89.8 164.3 1.4 -- -- -- 9. BD ( 1) C 3 - H 13 86.9 340.8 88.0 341.4 1.3 -- -- -- 11. BD ( 1) C 4 - C 5 145.7 39.4 147.1 38.9 1.5 35.6 219.6 1.3 12. BD ( 1) C 4 - H 11 86.9 160.8 88.0 161.4 1.3 -- -- -- 14. BD ( 1) C 5 - C 6 145.8 220.1 145.2 221.6 1.0 35.8 38.0 2.0 15. BD ( 1) C 5 - H 9 90.1 345.7 89.8 344.3 1.4 -- -- -- 17. BD ( 1) C 6 -Br 7 142.4 37.1 142.3 32.8 2.6 38.6 216.6 1.1 54. LP ( 2)Br 7 -- -- 113.4 157.3 -- -- -- -- 55. LP ( 3)Br 7 -- -- 60.9 81.2 -- -- -- -- 57. LP ( 2)Br 18 -- -- 113.4 337.3 -- -- -- -- 58. LP ( 3)Br 18 -- -- 60.9 261.2 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 /103. RY*( 1) C 3 1.11 1.49 0.037 1. BD ( 1) C 1 - C 2 /169. RY*( 1) C 6 0.84 1.48 0.032 1. BD ( 1) C 1 - C 2 /170. RY*( 2) C 6 0.56 1.23 0.024 1. BD ( 1) C 1 - C 2 /312. BD*( 1) C 1 - C 6 1.11 0.99 0.030 1. BD ( 1) C 1 - C 2 /315. BD*( 1) C 2 - C 3 0.75 1.01 0.025 1. BD ( 1) C 1 - C 2 /320. BD*( 1) C 3 - H 14 1.32 1.04 0.033 1. BD ( 1) C 1 - C 2 /327. BD*( 1) C 6 -Br 7 4.30 0.68 0.049 2. BD ( 1) C 1 - C 6 / 81. RY*( 1) C 2 1.39 1.50 0.041 2. BD ( 1) C 1 - C 6 /147. RY*( 1) C 5 1.39 1.50 0.041 2. BD ( 1) C 1 - C 6 /311. BD*( 1) C 1 - C 2 0.83 1.03 0.026 2. BD ( 1) C 1 - C 6 /317. BD*( 1) C 2 - H 16 1.27 1.08 0.033 2. BD ( 1) C 1 - C 6 /324. BD*( 1) C 5 - C 6 0.83 1.03 0.026 2. BD ( 1) C 1 - C 6 /326. BD*( 1) C 5 - H 10 1.27 1.08 0.033 3. BD ( 1) C 1 - H 17 / 81. RY*( 1) C 2 0.59 1.35 0.025 3. BD ( 1) C 1 - H 17 / 82. RY*( 2) C 2 0.64 1.25 0.025 3. BD ( 1) C 1 - H 17 /169. RY*( 1) C 6 1.17 1.37 0.036 3. BD ( 1) C 1 - H 17 /314. BD*( 1) C 1 -Br 18 0.89 0.57 0.020 3. BD ( 1) C 1 - H 17 /316. BD*( 1) C 2 - H 15 2.62 0.92 0.044 3. BD ( 1) C 1 - H 17 /328. BD*( 1) C 6 - H 8 3.03 0.93 0.047 4. BD ( 1) C 1 -Br 18 / 82. RY*( 2) C 2 0.85 1.30 0.030 4. BD ( 1) C 1 -Br 18 /171. RY*( 3) C 6 0.68 1.19 0.026 4. BD ( 1) C 1 -Br 18 /315. BD*( 1) C 2 - C 3 2.79 0.95 0.046 4. BD ( 1) C 1 -Br 18 /324. BD*( 1) C 5 - C 6 2.84 0.93 0.046 5. BD ( 1) C 2 - C 3 / 59. RY*( 1) C 1 1.01 1.45 0.034 5. BD ( 1) C 2 - C 3 /125. RY*( 1) C 4 1.02 1.46 0.035 5. BD ( 1) C 2 - C 3 /311. BD*( 1) C 1 - C 2 0.90 0.97 0.026 5. BD ( 1) C 2 - C 3 /314. BD*( 1) C 1 -Br 18 3.94 0.65 0.045 5. BD ( 1) C 2 - C 3 /317. BD*( 1) C 2 - H 16 0.54 1.01 0.021 5. BD ( 1) C 2 - C 3 /318. BD*( 1) C 3 - C 4 0.69 0.99 0.023 5. BD ( 1) C 2 - C 3 /323. BD*( 1) C 4 - H 12 1.77 1.01 0.038 6. BD ( 1) C 2 - H 15 / 60. RY*( 2) C 1 0.62 1.09 0.023 6. BD ( 1) C 2 - H 15 /313. BD*( 1) C 1 - H 17 3.21 0.90 0.048 6. BD ( 1) C 2 - H 15 /319. BD*( 1) C 3 - H 13 2.77 0.89 0.044 7. BD ( 1) C 2 - H 16 /104. RY*( 2) C 3 0.51 1.83 0.027 7. BD ( 1) C 2 - H 16 /312. BD*( 1) C 1 - C 6 3.42 0.85 0.048 7. BD ( 1) C 2 - H 16 /318. BD*( 1) C 3 - C 4 2.80 0.88 0.044 8. BD ( 1) C 3 - C 4 / 81. RY*( 1) C 2 1.05 1.43 0.035 8. BD ( 1) C 3 - C 4 /147. RY*( 1) C 5 1.05 1.43 0.035 8. BD ( 1) C 3 - C 4 /315. BD*( 1) C 2 - C 3 0.67 0.98 0.023 8. BD ( 1) C 3 - C 4 /317. BD*( 1) C 2 - H 16 1.73 1.01 0.037 8. BD ( 1) C 3 - C 4 /320. BD*( 1) C 3 - H 14 0.55 1.01 0.021 8. BD ( 1) C 3 - C 4 /321. BD*( 1) C 4 - C 5 0.67 0.98 0.023 8. BD ( 1) C 3 - C 4 /323. BD*( 1) C 4 - H 12 0.55 1.01 0.021 8. BD ( 1) C 3 - C 4 /326. BD*( 1) C 5 - H 10 1.73 1.01 0.037 9. BD ( 1) C 3 - H 13 /316. BD*( 1) C 2 - H 15 2.78 0.89 0.044 9. BD ( 1) C 3 - H 13 /322. BD*( 1) C 4 - H 11 2.81 0.88 0.045 10. BD ( 1) C 3 - H 14 /126. RY*( 2) C 4 0.54 1.83 0.028 10. BD ( 1) C 3 - H 14 /311. BD*( 1) C 1 - C 2 3.15 0.86 0.046 10. BD ( 1) C 3 - H 14 /321. BD*( 1) C 4 - C 5 2.90 0.87 0.045 11. BD ( 1) C 4 - C 5 /103. RY*( 1) C 3 1.02 1.46 0.035 11. BD ( 1) C 4 - C 5 /169. RY*( 1) C 6 1.01 1.45 0.034 11. BD ( 1) C 4 - C 5 /318. BD*( 1) C 3 - C 4 0.69 0.99 0.023 11. BD ( 1) C 4 - C 5 /320. BD*( 1) C 3 - H 14 1.77 1.01 0.038 11. BD ( 1) C 4 - C 5 /324. BD*( 1) C 5 - C 6 0.90 0.97 0.026 11. BD ( 1) C 4 - C 5 /326. BD*( 1) C 5 - H 10 0.54 1.01 0.021 11. BD ( 1) C 4 - C 5 /327. BD*( 1) C 6 -Br 7 3.94 0.65 0.045 12. BD ( 1) C 4 - H 11 /319. BD*( 1) C 3 - H 13 2.81 0.88 0.045 12. BD ( 1) C 4 - H 11 /325. BD*( 1) C 5 - H 9 2.78 0.89 0.044 13. BD ( 1) C 4 - H 12 /104. RY*( 2) C 3 0.54 1.83 0.028 13. BD ( 1) C 4 - H 12 /315. BD*( 1) C 2 - C 3 2.90 0.87 0.045 13. BD ( 1) C 4 - H 12 /324. BD*( 1) C 5 - C 6 3.15 0.86 0.046 14. BD ( 1) C 5 - C 6 / 59. RY*( 1) C 1 0.84 1.48 0.032 14. BD ( 1) C 5 - C 6 / 60. RY*( 2) C 1 0.56 1.23 0.024 14. BD ( 1) C 5 - C 6 /125. RY*( 1) C 4 1.11 1.49 0.037 14. BD ( 1) C 5 - C 6 /312. BD*( 1) C 1 - C 6 1.11 0.99 0.030 14. BD ( 1) C 5 - C 6 /314. BD*( 1) C 1 -Br 18 4.30 0.68 0.049 14. BD ( 1) C 5 - C 6 /321. BD*( 1) C 4 - C 5 0.75 1.01 0.025 14. BD ( 1) C 5 - C 6 /323. BD*( 1) C 4 - H 12 1.32 1.04 0.033 15. BD ( 1) C 5 - H 9 /170. RY*( 2) C 6 0.62 1.09 0.023 15. BD ( 1) C 5 - H 9 /322. BD*( 1) C 4 - H 11 2.77 0.89 0.044 15. BD ( 1) C 5 - H 9 /328. BD*( 1) C 6 - H 8 3.21 0.90 0.048 16. BD ( 1) C 5 - H 10 /126. RY*( 2) C 4 0.51 1.83 0.027 16. BD ( 1) C 5 - H 10 /312. BD*( 1) C 1 - C 6 3.42 0.85 0.048 16. BD ( 1) C 5 - H 10 /318. BD*( 1) C 3 - C 4 2.80 0.88 0.044 17. BD ( 1) C 6 -Br 7 / 61. RY*( 3) C 1 0.68 1.19 0.026 17. BD ( 1) C 6 -Br 7 /148. RY*( 2) C 5 0.85 1.30 0.030 17. BD ( 1) C 6 -Br 7 /311. BD*( 1) C 1 - C 2 2.84 0.93 0.046 17. BD ( 1) C 6 -Br 7 /321. BD*( 1) C 4 - C 5 2.79 0.95 0.046 18. BD ( 1) C 6 - H 8 / 59. RY*( 1) C 1 1.17 1.37 0.036 18. BD ( 1) C 6 - H 8 /147. RY*( 1) C 5 0.59 1.35 0.025 18. BD ( 1) C 6 - H 8 /148. RY*( 2) C 5 0.64 1.25 0.025 18. BD ( 1) C 6 - H 8 /313. BD*( 1) C 1 - H 17 3.03 0.93 0.047 18. BD ( 1) C 6 - H 8 /325. BD*( 1) C 5 - H 9 2.62 0.92 0.044 18. BD ( 1) C 6 - H 8 /327. BD*( 1) C 6 -Br 7 0.89 0.57 0.020 19. CR ( 1) C 1 / 86. RY*( 6) C 2 0.55 11.02 0.070 19. CR ( 1) C 1 /170. RY*( 2) C 6 0.64 10.70 0.074 19. CR ( 1) C 1 /171. RY*( 3) C 6 1.11 10.72 0.097 19. CR ( 1) C 1 /314. BD*( 1) C 1 -Br 18 2.14 10.15 0.133 20. CR ( 1) C 2 / 60. RY*( 2) C 1 1.65 10.63 0.118 21. CR ( 1) C 3 / 83. RY*( 3) C 2 0.63 11.17 0.075 21. CR ( 1) C 3 /129. RY*( 5) C 4 0.57 10.98 0.070 22. CR ( 1) C 4 /107. RY*( 5) C 3 0.57 10.98 0.070 22. CR ( 1) C 4 /149. RY*( 3) C 5 0.63 11.17 0.075 23. CR ( 1) C 5 /170. RY*( 2) C 6 1.65 10.63 0.118 24. CR ( 1) C 6 / 60. RY*( 2) C 1 0.64 10.70 0.074 24. CR ( 1) C 6 / 61. RY*( 3) C 1 1.11 10.72 0.097 24. CR ( 1) C 6 /152. RY*( 6) C 5 0.55 11.02 0.070 24. CR ( 1) C 6 /327. BD*( 1) C 6 -Br 7 2.14 10.15 0.133 53. LP ( 1)Br 7 /169. RY*( 1) C 6 0.65 1.81 0.031 54. LP ( 2)Br 7 /171. RY*( 3) C 6 0.77 0.90 0.024 54. LP ( 2)Br 7 /324. BD*( 1) C 5 - C 6 0.96 0.64 0.022 54. LP ( 2)Br 7 /328. BD*( 1) C 6 - H 8 2.92 0.68 0.040 55. LP ( 3)Br 7 /311. BD*( 1) C 1 - C 2 0.76 0.64 0.020 55. LP ( 3)Br 7 /312. BD*( 1) C 1 - C 6 2.27 0.63 0.034 55. LP ( 3)Br 7 /321. BD*( 1) C 4 - C 5 0.73 0.66 0.019 55. LP ( 3)Br 7 /324. BD*( 1) C 5 - C 6 1.33 0.64 0.026 56. LP ( 1)Br 18 / 59. RY*( 1) C 1 0.65 1.81 0.031 57. LP ( 2)Br 18 / 61. RY*( 3) C 1 0.77 0.90 0.024 57. LP ( 2)Br 18 /311. BD*( 1) C 1 - C 2 0.96 0.64 0.022 57. LP ( 2)Br 18 /313. BD*( 1) C 1 - H 17 2.92 0.68 0.040 58. LP ( 3)Br 18 /311. BD*( 1) C 1 - C 2 1.33 0.64 0.026 58. LP ( 3)Br 18 /312. BD*( 1) C 1 - C 6 2.27 0.63 0.034 58. LP ( 3)Br 18 /315. BD*( 1) C 2 - C 3 0.73 0.66 0.019 58. LP ( 3)Br 18 /324. BD*( 1) C 5 - C 6 0.76 0.64 0.020 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10Br2) 1. BD ( 1) C 1 - C 2 1.97327 -0.64794 327(v),320(v),103(v),312(g) 169(v),315(g),170(v) 2. BD ( 1) C 1 - C 6 1.98507 -0.68164 81(v),147(v),317(v),326(v) 311(g),324(g) 3. BD ( 1) C 1 - H 17 1.97548 -0.53500 328(v),316(v),169(v),314(g) 82(v),81(v) 4. BD ( 1) C 1 -Br 18 1.97862 -0.58267 324(v),315(v),82(v),171(v) 5. BD ( 1) C 2 - C 3 1.97284 -0.61674 314(v),323(v),125(v),59(v) 311(g),318(g),317(g) 6. BD ( 1) C 2 - H 15 1.97758 -0.50761 313(v),319(v),60(v) 7. BD ( 1) C 2 - H 16 1.97678 -0.50734 312(v),318(v),104(v) 8. BD ( 1) C 3 - C 4 1.98324 -0.61700 317(v),326(v),81(v),147(v) 315(g),321(g),320(g),323(g) 9. BD ( 1) C 3 - H 13 1.97865 -0.50484 322(v),316(v) 10. BD ( 1) C 3 - H 14 1.97711 -0.50448 311(v),321(v),126(v) 11. BD ( 1) C 4 - C 5 1.97284 -0.61674 327(v),320(v),103(v),169(v) 324(g),318(g),326(g) 12. BD ( 1) C 4 - H 11 1.97865 -0.50484 319(v),325(v) 13. BD ( 1) C 4 - H 12 1.97711 -0.50448 324(v),315(v),104(v) 14. BD ( 1) C 5 - C 6 1.97327 -0.64794 314(v),323(v),125(v),312(g) 59(v),321(g),60(v) 15. BD ( 1) C 5 - H 9 1.97758 -0.50761 328(v),322(v),170(v) 16. BD ( 1) C 5 - H 10 1.97678 -0.50734 312(v),318(v),126(v) 17. BD ( 1) C 6 -Br 7 1.97862 -0.58267 311(v),321(v),148(v),61(v) 18. BD ( 1) C 6 - H 8 1.97548 -0.53500 313(v),325(v),59(v),327(g) 148(v),147(v) 19. CR ( 1) C 1 1.99887 -10.11323 314(g),171(v),170(v),86(v) 20. CR ( 1) C 2 1.99918 -10.04567 60(v) 21. CR ( 1) C 3 1.99927 -10.04489 83(v),129(v) 22. CR ( 1) C 4 1.99927 -10.04489 149(v),107(v) 23. CR ( 1) C 5 1.99918 -10.04567 170(v) 24. CR ( 1) C 6 1.99887 -10.11323 327(g),61(v),60(v),152(v) 25. CR ( 1)Br 7 2.00000 -481.45672 26. CR ( 2)Br 7 2.00000 -60.61331 27. CR ( 3)Br 7 1.99984 -11.50543 28. CR ( 4)Br 7 2.00000 -56.04537 29. CR ( 5)Br 7 1.99996 -6.72333 30. CR ( 6)Br 7 2.00000 -56.04497 31. CR ( 7)Br 7 1.99998 -6.72235 32. CR ( 8)Br 7 2.00000 -56.04668 33. CR ( 9)Br 7 1.99994 -6.72655 34. CR ( 10)Br 7 1.99995 -2.60972 35. CR ( 11)Br 7 1.99986 -2.61413 36. CR ( 12)Br 7 1.99991 -2.61316 37. CR ( 13)Br 7 1.99996 -2.60974 38. CR ( 14)Br 7 1.99991 -2.61501 39. CR ( 1)Br 18 2.00000 -481.45672 40. CR ( 2)Br 18 2.00000 -60.61331 41. CR ( 3)Br 18 1.99984 -11.50543 42. CR ( 4)Br 18 2.00000 -56.04537 43. CR ( 5)Br 18 1.99996 -6.72333 44. CR ( 6)Br 18 2.00000 -56.04497 45. CR ( 7)Br 18 1.99998 -6.72235 46. CR ( 8)Br 18 2.00000 -56.04668 47. CR ( 9)Br 18 1.99994 -6.72655 48. CR ( 10)Br 18 1.99995 -2.60972 49. CR ( 11)Br 18 1.99986 -2.61413 50. CR ( 12)Br 18 1.99991 -2.61316 51. CR ( 13)Br 18 1.99996 -2.60974 52. CR ( 14)Br 18 1.99991 -2.61501 53. LP ( 1)Br 7 1.99662 -0.97601 169(v) 54. LP ( 2)Br 7 1.97989 -0.29254 328(v),324(v),171(v) 55. LP ( 3)Br 7 1.97638 -0.28895 312(v),324(v),311(r),321(r) 56. LP ( 1)Br 18 1.99662 -0.97601 59(v) 57. LP ( 2)Br 18 1.97989 -0.29254 313(v),311(v),61(v) 58. LP ( 3)Br 18 1.97638 -0.28895 312(v),311(v),324(r),315(r) 59. RY*( 1) C 1 0.00674 0.83337 60. RY*( 2) C 1 0.00530 0.58297 61. RY*( 3) C 1 0.00427 0.60303 62. RY*( 4) C 1 0.00221 1.16488 63. RY*( 5) C 1 0.00085 1.26647 64. RY*( 6) C 1 0.00067 1.28394 65. RY*( 7) C 1 0.00052 1.29086 66. RY*( 8) C 1 0.00039 1.17860 67. RY*( 9) C 1 0.00023 2.66814 68. RY*( 10) C 1 0.00018 1.88012 69. RY*( 11) C 1 0.00010 1.02067 70. RY*( 12) C 1 0.00008 1.81870 71. RY*( 13) C 1 0.00005 2.30881 72. RY*( 14) C 1 0.00005 1.39838 73. RY*( 15) C 1 0.00005 2.50765 74. RY*( 16) C 1 0.00001 3.31841 75. RY*( 17) C 1 0.00000 22.98441 76. RY*( 18) C 1 0.00001 2.98136 77. RY*( 19) C 1 0.00001 1.61815 78. RY*( 20) C 1 0.00001 3.25590 79. RY*( 21) C 1 0.00001 3.13300 80. RY*( 22) C 1 0.00001 2.99012 81. RY*( 1) C 2 0.00614 0.81416 82. RY*( 2) C 2 0.00380 0.71664 83. RY*( 3) C 2 0.00105 1.12594 84. RY*( 4) C 2 0.00076 1.03342 85. RY*( 5) C 2 0.00066 1.28614 86. RY*( 6) C 2 0.00047 0.90319 87. RY*( 7) C 2 0.00037 2.08721 88. RY*( 8) C 2 0.00019 1.70433 89. RY*( 9) C 2 0.00013 1.98218 90. RY*( 10) C 2 0.00007 1.97877 91. RY*( 11) C 2 0.00005 1.13634 92. RY*( 12) C 2 0.00006 2.17577 93. RY*( 13) C 2 0.00003 1.88485 94. RY*( 14) C 2 0.00001 1.54075 95. RY*( 15) C 2 0.00000 2.41758 96. RY*( 16) C 2 0.00000 23.07524 97. RY*( 17) C 2 0.00001 0.95153 98. RY*( 18) C 2 0.00001 2.79793 99. RY*( 19) C 2 0.00000 3.07743 100. RY*( 20) C 2 0.00001 3.11455 101. RY*( 21) C 2 0.00001 3.08904 102. RY*( 22) C 2 0.00001 2.91256 103. RY*( 1) C 3 0.00461 0.84487 104. RY*( 2) C 3 0.00161 1.32716 105. RY*( 3) C 3 0.00087 0.94747 106. RY*( 4) C 3 0.00074 1.02971 107. RY*( 5) C 3 0.00066 0.93478 108. RY*( 6) C 3 0.00028 1.09251 109. RY*( 7) C 3 0.00020 2.90407 110. RY*( 8) C 3 0.00019 1.41911 111. RY*( 9) C 3 0.00010 1.35488 112. RY*( 10) C 3 0.00007 2.65163 113. RY*( 11) C 3 0.00005 1.48876 114. RY*( 12) C 3 0.00004 1.59054 115. RY*( 13) C 3 0.00002 2.77883 116. RY*( 14) C 3 0.00001 1.56477 117. RY*( 15) C 3 0.00001 2.99848 118. RY*( 16) C 3 0.00000 3.09199 119. RY*( 17) C 3 0.00001 2.31396 120. RY*( 18) C 3 0.00001 1.51032 121. RY*( 19) C 3 0.00000 22.91344 122. RY*( 20) C 3 0.00001 2.96390 123. RY*( 21) C 3 0.00000 1.27933 124. RY*( 22) C 3 0.00000 2.69325 125. RY*( 1) C 4 0.00461 0.84487 126. RY*( 2) C 4 0.00161 1.32716 127. RY*( 3) C 4 0.00087 0.94747 128. RY*( 4) C 4 0.00074 1.02971 129. RY*( 5) C 4 0.00066 0.93478 130. RY*( 6) C 4 0.00028 1.09251 131. RY*( 7) C 4 0.00020 2.90407 132. RY*( 8) C 4 0.00019 1.41911 133. RY*( 9) C 4 0.00010 1.35488 134. RY*( 10) C 4 0.00007 2.65163 135. RY*( 11) C 4 0.00005 1.48876 136. RY*( 12) C 4 0.00004 1.59054 137. RY*( 13) C 4 0.00002 2.77883 138. RY*( 14) C 4 0.00001 1.56477 139. RY*( 15) C 4 0.00001 2.99848 140. RY*( 16) C 4 0.00000 3.09199 141. RY*( 17) C 4 0.00001 2.31396 142. RY*( 18) C 4 0.00001 1.51032 143. RY*( 19) C 4 0.00000 22.91344 144. RY*( 20) C 4 0.00001 2.96390 145. RY*( 21) C 4 0.00000 1.27933 146. RY*( 22) C 4 0.00000 2.69325 147. RY*( 1) C 5 0.00614 0.81416 148. RY*( 2) C 5 0.00380 0.71664 149. RY*( 3) C 5 0.00105 1.12594 150. RY*( 4) C 5 0.00076 1.03342 151. RY*( 5) C 5 0.00066 1.28614 152. RY*( 6) C 5 0.00047 0.90319 153. RY*( 7) C 5 0.00037 2.08721 154. RY*( 8) C 5 0.00019 1.70433 155. RY*( 9) C 5 0.00013 1.98218 156. RY*( 10) C 5 0.00007 1.97877 157. RY*( 11) C 5 0.00005 1.13634 158. RY*( 12) C 5 0.00006 2.17577 159. RY*( 13) C 5 0.00003 1.88485 160. RY*( 14) C 5 0.00001 1.54075 161. RY*( 15) C 5 0.00000 2.41758 162. RY*( 16) C 5 0.00000 23.07524 163. RY*( 17) C 5 0.00001 0.95153 164. RY*( 18) C 5 0.00001 2.79793 165. RY*( 19) C 5 0.00000 3.07743 166. RY*( 20) C 5 0.00001 3.11455 167. RY*( 21) C 5 0.00001 3.08904 168. RY*( 22) C 5 0.00001 2.91256 169. RY*( 1) C 6 0.00674 0.83337 170. RY*( 2) C 6 0.00530 0.58297 171. RY*( 3) C 6 0.00427 0.60303 172. RY*( 4) C 6 0.00221 1.16488 173. RY*( 5) C 6 0.00085 1.26647 174. RY*( 6) C 6 0.00067 1.28394 175. RY*( 7) C 6 0.00052 1.29086 176. RY*( 8) C 6 0.00039 1.17860 177. RY*( 9) C 6 0.00023 2.66814 178. RY*( 10) C 6 0.00018 1.88012 179. RY*( 11) C 6 0.00010 1.02067 180. RY*( 12) C 6 0.00008 1.81870 181. RY*( 13) C 6 0.00005 2.30881 182. RY*( 14) C 6 0.00005 1.39838 183. RY*( 15) C 6 0.00005 2.50765 184. RY*( 16) C 6 0.00001 3.31841 185. RY*( 17) C 6 0.00000 22.98441 186. RY*( 18) C 6 0.00001 2.98136 187. RY*( 19) C 6 0.00001 1.61815 188. RY*( 20) C 6 0.00001 3.25590 189. RY*( 21) C 6 0.00001 3.13300 190. RY*( 22) C 6 0.00001 2.99012 191. RY*( 1)Br 7 0.00170 0.57036 192. RY*( 2)Br 7 0.00124 0.66138 193. RY*( 3)Br 7 0.00110 0.58894 194. RY*( 4)Br 7 0.00042 0.43316 195. RY*( 5)Br 7 0.00036 0.55952 196. RY*( 6)Br 7 0.00016 0.57423 197. RY*( 7)Br 7 0.00010 0.59829 198. RY*( 8)Br 7 0.00005 0.68738 199. RY*( 9)Br 7 0.00003 0.85644 200. RY*( 10)Br 7 0.00001 0.64292 201. RY*( 11)Br 7 0.00000 14.76969 202. RY*( 12)Br 7 0.00000 0.65733 203. RY*( 13)Br 7 0.00000 2.32171 204. RY*( 14)Br 7 0.00000 12.10980 205. RY*( 15)Br 7 0.00000 284.79679 206. RY*( 16)Br 7 0.00000 100.95272 207. RY*( 17)Br 7 0.00000 959.40151 208. RY*( 18)Br 7 0.00001 2.55027 209. RY*( 19)Br 7 0.00000 12.12748 210. RY*( 20)Br 7 0.00000 284.80804 211. RY*( 21)Br 7 0.00000 12.06897 212. RY*( 22)Br 7 0.00000 1.87718 213. RY*( 23)Br 7 0.00000 6.13968 214. RY*( 24)Br 7 0.00001 1.22428 215. RY*( 25)Br 7 0.00000 1.85839 216. RY*( 26)Br 7 0.00000 6.15986 217. RY*( 27)Br 7 0.00000 1.00210 218. RY*( 28)Br 7 0.00000 1.79515 219. RY*( 29)Br 7 0.00000 6.12133 220. RY*( 30)Br 7 0.00000 2.36558 221. RY*( 31)Br 7 0.00000 1.95706 222. RY*( 32)Br 7 0.00000 6.15158 223. RY*( 33)Br 7 0.00000 284.79911 224. RY*( 34)Br 7 0.00001 1.92413 225. RY*( 35)Br 7 0.00000 6.17308 226. RY*( 1) H 8 0.00202 0.99864 227. RY*( 2) H 8 0.00020 1.97619 228. RY*( 3) H 8 0.00010 1.93049 229. RY*( 4) H 8 0.00009 2.24844 230. RY*( 5) H 8 0.00007 1.87314 231. RY*( 1) H 9 0.00174 0.96061 232. RY*( 2) H 9 0.00013 2.00083 233. RY*( 3) H 9 0.00013 2.23037 234. RY*( 4) H 9 0.00008 2.44083 235. RY*( 5) H 9 0.00004 2.51711 236. RY*( 1) H 10 0.00095 0.85669 237. RY*( 2) H 10 0.00017 2.08102 238. RY*( 3) H 10 0.00012 2.24586 239. RY*( 4) H 10 0.00007 2.39447 240. RY*( 5) H 10 0.00004 2.60358 241. RY*( 1) H 11 0.00154 0.88827 242. RY*( 2) H 11 0.00014 2.20014 243. RY*( 3) H 11 0.00012 2.03275 244. RY*( 4) H 11 0.00010 2.32465 245. RY*( 5) H 11 0.00004 2.65048 246. RY*( 1) H 12 0.00091 0.76202 247. RY*( 2) H 12 0.00016 2.10103 248. RY*( 3) H 12 0.00013 2.21047 249. RY*( 4) H 12 0.00006 2.18522 250. RY*( 5) H 12 0.00002 2.86662 251. RY*( 1) H 13 0.00154 0.88827 252. RY*( 2) H 13 0.00014 2.20014 253. RY*( 3) H 13 0.00012 2.03275 254. RY*( 4) H 13 0.00010 2.32465 255. RY*( 5) H 13 0.00004 2.65048 256. RY*( 1) H 14 0.00091 0.76202 257. RY*( 2) H 14 0.00016 2.10103 258. RY*( 3) H 14 0.00013 2.21047 259. RY*( 4) H 14 0.00006 2.18522 260. RY*( 5) H 14 0.00002 2.86662 261. RY*( 1) H 15 0.00174 0.96061 262. RY*( 2) H 15 0.00013 2.00083 263. RY*( 3) H 15 0.00013 2.23037 264. RY*( 4) H 15 0.00008 2.44083 265. RY*( 5) H 15 0.00004 2.51711 266. RY*( 1) H 16 0.00095 0.85669 267. RY*( 2) H 16 0.00017 2.08102 268. RY*( 3) H 16 0.00012 2.24586 269. RY*( 4) H 16 0.00007 2.39447 270. RY*( 5) H 16 0.00004 2.60358 271. RY*( 1) H 17 0.00202 0.99864 272. RY*( 2) H 17 0.00020 1.97619 273. RY*( 3) H 17 0.00010 1.93049 274. RY*( 4) H 17 0.00009 2.24844 275. RY*( 5) H 17 0.00007 1.87314 276. RY*( 1)Br 18 0.00170 0.57036 277. RY*( 2)Br 18 0.00124 0.66138 278. RY*( 3)Br 18 0.00110 0.58894 279. RY*( 4)Br 18 0.00042 0.43316 280. RY*( 5)Br 18 0.00036 0.55952 281. RY*( 6)Br 18 0.00016 0.57423 282. RY*( 7)Br 18 0.00010 0.59829 283. RY*( 8)Br 18 0.00005 0.68738 284. RY*( 9)Br 18 0.00003 0.85644 285. RY*( 10)Br 18 0.00001 0.64292 286. RY*( 11)Br 18 0.00000 14.76969 287. RY*( 12)Br 18 0.00000 0.65733 288. RY*( 13)Br 18 0.00000 2.32171 289. RY*( 14)Br 18 0.00000 12.10980 290. RY*( 15)Br 18 0.00000 284.79679 291. RY*( 16)Br 18 0.00000 100.95274 292. RY*( 17)Br 18 0.00000 959.40149 293. RY*( 18)Br 18 0.00001 2.55027 294. RY*( 19)Br 18 0.00000 12.12748 295. RY*( 20)Br 18 0.00000 284.80804 296. RY*( 21)Br 18 0.00000 12.06897 297. RY*( 22)Br 18 0.00000 1.87718 298. RY*( 23)Br 18 0.00000 6.13968 299. RY*( 24)Br 18 0.00001 1.22428 300. RY*( 25)Br 18 0.00000 1.85839 301. RY*( 26)Br 18 0.00000 6.15986 302. RY*( 27)Br 18 0.00000 1.00210 303. RY*( 28)Br 18 0.00000 1.79515 304. RY*( 29)Br 18 0.00000 6.12133 305. RY*( 30)Br 18 0.00000 2.36558 306. RY*( 31)Br 18 0.00000 1.95706 307. RY*( 32)Br 18 0.00000 6.15158 308. RY*( 33)Br 18 0.00000 284.79911 309. RY*( 34)Br 18 0.00001 1.92413 310. RY*( 35)Br 18 0.00000 6.17308 311. BD*( 1) C 1 - C 2 0.02551 0.35212 312. BD*( 1) C 1 - C 6 0.03373 0.34598 313. BD*( 1) C 1 - H 17 0.02727 0.39069 314. BD*( 1) C 1 -Br 18 0.04280 0.03602 315. BD*( 1) C 2 - C 3 0.01839 0.36663 316. BD*( 1) C 2 - H 15 0.01772 0.38075 317. BD*( 1) C 2 - H 16 0.01212 0.39388 318. BD*( 1) C 3 - C 4 0.01390 0.37393 319. BD*( 1) C 3 - H 13 0.01715 0.37930 320. BD*( 1) C 3 - H 14 0.01179 0.39033 321. BD*( 1) C 4 - C 5 0.01839 0.36663 322. BD*( 1) C 4 - H 11 0.01715 0.37930 323. BD*( 1) C 4 - H 12 0.01179 0.39033 324. BD*( 1) C 5 - C 6 0.02551 0.35212 325. BD*( 1) C 5 - H 9 0.01772 0.38075 326. BD*( 1) C 5 - H 10 0.01212 0.39388 327. BD*( 1) C 6 -Br 7 0.04280 0.03602 328. BD*( 1) C 6 - H 8 0.02727 0.39069 ------------------------------- Total Lewis 115.48799 ( 99.5586%) Valence non-Lewis 0.39314 ( 0.3389%) Rydberg non-Lewis 0.11887 ( 0.1025%) ------------------------------- Total unit 1 116.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C6H10Br2\ESSELMAN\11-Sep- 2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H10Br2 R,R-1,2-dibromocyclohexane\\0,1\C\C,1,1.530826031\C,2,1.534220668,1,1 11.4964089\C,3,1.528878143,2,110.7825273,1,55.83169293,0\C,4,1.5342206 68,3,110.7825273,2,-55.96979965,0\C,1,1.520093215,2,111.4154706,3,-55. 12244349,0\Br,6,1.996212624,1,111.7940965,2,175.8849293,0\H,6,1.088506 794,1,110.3117107,2,-69.37456643,0\H,5,1.094135726,6,108.9583332,1,65. 98399982,0\H,5,1.091159974,6,108.8850681,1,-177.882364,0\H,4,1.0959132 84,3,109.5838379,2,65.30721664,0\H,4,1.093128548,3,110.7768981,2,-177. 3568617,0\H,3,1.095913284,2,109.778519,1,-65.33043287,0\H,3,1.09312854 8,2,109.2322282,1,178.1243663,0\H,2,1.094135726,1,108.9583332,6,65.983 99982,0\H,2,1.091159974,1,108.8850681,6,-177.882364,0\H,1,1.088506794, 2,111.1187531,3,68.32733805,0\Br,1,1.996212624,2,108.3116365,3,-178.48 10523,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-5383.0321979\RMSD=4.97 2e-09\Dipole=0.8525633,0.006511,1.2566268\Quadrupole=-1.2243806,0.7017 922,0.5225884,-0.6710314,2.2055556,0.4621009\PG=C02 [X(C6H10Br2)]\\@ The archive entry for this job was punched. WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 5 minutes 32.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.2 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 11 07:23:27 2025.