Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273853/Gau-630542.inp" -scrdir="/scratch/webmo-1704971/273853/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 630543. 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; ------- C4H9OBr ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 Br 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.51597 B2 1.53419 B3 1.5198 B4 1.42756 B5 0.96262 B6 1.09767 B7 1.09767 B8 1.09438 B9 1.09438 B10 1.09353 B11 1.09353 B12 1.98715 B13 1.087 B14 1.087 A1 111.10671 A2 112.23637 A3 107.90313 A4 109.05565 A5 110.00188 A6 110.00188 A7 110.3253 A8 110.3253 A9 109.35292 A10 109.35292 A11 111.90169 A12 112.55355 A13 112.55355 D1 180. D2 180. D3 180. D4 -59.34294 D5 59.34294 D6 -58.87518 D7 58.87518 D8 121.69399 D9 -121.69399 D10 180. D11 62.21964 D12 -62.21964 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 1.515966 3 6 0 1.431263 0.000000 2.068437 4 6 0 1.461227 0.000000 3.587944 5 8 0 2.828045 0.000000 3.999921 6 1 0 2.866378 0.000000 4.961773 7 1 0 0.942793 0.887295 3.973698 8 1 0 0.942793 -0.887295 3.973698 9 1 0 1.976919 -0.878506 1.710446 10 1 0 1.976919 0.878506 1.710446 11 1 0 -0.542056 0.877870 1.878345 12 1 0 -0.542056 -0.877870 1.878345 13 35 0 -1.843729 0.000000 -0.741238 14 1 0 0.467884 -0.888159 -0.416914 15 1 0 0.467884 0.888159 -0.416914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515966 0.000000 3 C 2.515342 1.534190 0.000000 4 C 3.874084 2.535405 1.519803 0.000000 5 O 4.898694 3.764023 2.383617 1.427556 0.000000 6 H 5.730210 4.482154 3.229697 1.965160 0.962616 7 H 4.179286 2.777877 2.157757 1.097667 2.083784 8 H 4.179286 2.777877 2.157757 1.097667 2.083784 9 H 2.757826 2.172050 1.094381 2.136051 2.595744 10 H 2.757826 2.172050 1.094381 2.136051 2.595744 11 H 2.143050 1.093526 2.168129 2.776063 4.077907 12 H 2.143050 1.093526 2.168129 2.776063 4.077907 13 Br 1.987151 2.914499 4.315072 5.446517 6.656129 14 H 1.086995 2.178019 2.809607 4.220716 5.086021 15 H 1.086995 2.178019 2.809607 4.220716 5.086021 6 7 8 9 10 6 H 0.000000 7 H 2.337469 0.000000 8 H 2.337469 1.774590 0.000000 9 H 3.483395 3.051193 2.488334 0.000000 10 H 3.483395 2.488334 3.051193 1.757012 0.000000 11 H 4.679274 2.568145 3.116262 3.075432 2.524564 12 H 4.679274 3.116262 2.568145 2.524564 3.075432 13 Br 7.396582 5.548208 5.548208 4.623837 4.623837 14 H 5.955826 4.759753 4.416221 2.608244 3.150230 15 H 5.955826 4.416221 4.759753 3.150230 2.608244 11 12 13 14 15 11 H 0.000000 12 H 1.755740 0.000000 13 Br 3.054050 3.054050 0.000000 14 H 3.067092 2.507648 2.497512 0.000000 15 H 2.507648 3.067092 2.497512 1.776318 0.000000 Stoichiometry C4H9BrO Framework group CS[SG(C4HBrO),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489580 -0.783103 0.000000 2 6 0 -0.000000 0.651632 0.000000 3 6 0 -1.176151 1.636725 0.000000 4 6 0 -0.713785 3.084488 0.000000 5 8 0 -1.874317 3.915802 0.000000 6 1 0 -1.599966 4.838494 0.000000 7 1 0 -0.098552 3.282144 0.887295 8 1 0 -0.098552 3.282144 -0.887295 9 1 0 -1.808181 1.474135 -0.878506 10 1 0 -1.808181 1.474135 0.878506 11 1 0 0.630041 0.819537 0.877870 12 1 0 0.630041 0.819537 -0.877870 13 35 0 1.015973 -2.080053 0.000000 14 1 0 -1.067035 -1.026574 -0.888159 15 1 0 -1.067035 -1.026574 0.888159 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5748345 0.5343154 0.5233180 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 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 6 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 **** 7 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 **** 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 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 **** 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 **** There are 175 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 161 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 242 basis functions, 382 primitive gaussians, 256 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 383.5133908994 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 242 RedAO= T EigKep= 1.43D-05 NBF= 161 81 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 161 81 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') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2807.28911093 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.80422 -62.45863 -56.27838 -56.27454 -56.27451 Alpha occ. eigenvalues -- -19.13328 -10.23134 -10.22777 -10.18851 -10.18055 Alpha occ. eigenvalues -- -8.67726 -6.50816 -6.49583 -6.49573 -2.61841 Alpha occ. eigenvalues -- -2.61493 -2.61483 -2.60504 -2.60503 -1.03266 Alpha occ. eigenvalues -- -0.83440 -0.78365 -0.71491 -0.63229 -0.60342 Alpha occ. eigenvalues -- -0.52677 -0.50648 -0.46663 -0.44382 -0.41908 Alpha occ. eigenvalues -- -0.40011 -0.38840 -0.35510 -0.35330 -0.34307 Alpha occ. eigenvalues -- -0.28968 -0.28027 -0.27945 Alpha virt. eigenvalues -- -0.02298 -0.00647 0.00492 0.01958 0.02334 Alpha virt. eigenvalues -- 0.03252 0.04957 0.05270 0.05611 0.06647 Alpha virt. eigenvalues -- 0.07043 0.08274 0.09029 0.09179 0.10147 Alpha virt. eigenvalues -- 0.10899 0.13084 0.14260 0.14989 0.15736 Alpha virt. eigenvalues -- 0.16028 0.16902 0.17318 0.17899 0.18010 Alpha virt. eigenvalues -- 0.20227 0.21427 0.21871 0.23098 0.23975 Alpha virt. eigenvalues -- 0.24497 0.24998 0.26501 0.27144 0.27661 Alpha virt. eigenvalues -- 0.30239 0.33241 0.33331 0.34897 0.35229 Alpha virt. eigenvalues -- 0.37321 0.38673 0.39609 0.39673 0.40746 Alpha virt. eigenvalues -- 0.41087 0.43115 0.45801 0.47442 0.49765 Alpha virt. eigenvalues -- 0.51216 0.51682 0.53049 0.54391 0.56982 Alpha virt. eigenvalues -- 0.57372 0.58352 0.60610 0.61293 0.61733 Alpha virt. eigenvalues -- 0.63919 0.67162 0.67290 0.68291 0.69381 Alpha virt. eigenvalues -- 0.71709 0.72956 0.74850 0.77983 0.78472 Alpha virt. eigenvalues -- 0.85851 0.87188 0.87437 0.89352 0.91477 Alpha virt. eigenvalues -- 0.96386 0.96577 1.00794 1.01156 1.04071 Alpha virt. eigenvalues -- 1.04798 1.06726 1.06874 1.14870 1.16206 Alpha virt. eigenvalues -- 1.19583 1.22218 1.23598 1.24731 1.25198 Alpha virt. eigenvalues -- 1.32826 1.34988 1.36554 1.37670 1.42652 Alpha virt. eigenvalues -- 1.48294 1.52839 1.53272 1.59545 1.61997 Alpha virt. eigenvalues -- 1.68337 1.69588 1.70756 1.76076 1.79843 Alpha virt. eigenvalues -- 1.81039 1.84405 1.86614 1.86999 1.91556 Alpha virt. eigenvalues -- 1.91655 1.94440 1.96613 2.01165 2.04889 Alpha virt. eigenvalues -- 2.06621 2.09839 2.10501 2.14418 2.17776 Alpha virt. eigenvalues -- 2.19147 2.20368 2.22179 2.22298 2.24637 Alpha virt. eigenvalues -- 2.29936 2.31501 2.31797 2.35510 2.37556 Alpha virt. eigenvalues -- 2.39335 2.44319 2.45949 2.47345 2.58723 Alpha virt. eigenvalues -- 2.62246 2.62669 2.68689 2.68791 2.71485 Alpha virt. eigenvalues -- 2.75296 2.82355 2.85663 2.90414 2.97938 Alpha virt. eigenvalues -- 2.98168 3.03996 3.13039 3.20991 3.25044 Alpha virt. eigenvalues -- 3.27682 3.29512 3.32799 3.36450 3.37427 Alpha virt. eigenvalues -- 3.43875 3.46419 3.48230 3.49644 3.54077 Alpha virt. eigenvalues -- 3.56301 3.56926 3.57414 3.60079 3.61858 Alpha virt. eigenvalues -- 3.63893 3.65602 3.75769 3.94349 3.98188 Alpha virt. eigenvalues -- 4.16345 4.19643 4.21568 4.29425 4.36925 Alpha virt. eigenvalues -- 4.45490 4.52450 5.01285 5.38218 5.80167 Alpha virt. 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19D 0 0.02143 0.00000 0.00000 0.00000 -0.00000 222 19D+1 0.00000 0.02182 -0.00000 0.00000 0.00000 223 19D-1 0.00000 -0.00000 0.02194 0.00000 0.00000 224 19D+2 -0.00000 0.00000 0.00000 0.02130 0.00000 225 19D-2 -0.00000 0.00000 0.00000 0.00000 0.02044 226 20D 0 0.00268 0.00000 0.00000 0.00000 0.00000 227 20D+1 0.00000 0.00263 0.00000 0.00000 0.00000 228 20D-1 0.00000 0.00000 0.00257 0.00000 0.00000 229 20D+2 -0.00000 0.00000 0.00000 0.00287 -0.00000 230 20D-2 0.00000 0.00000 0.00000 0.00000 0.00290 231 14 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 232 2S 0.00000 0.00000 0.00000 -0.00000 0.00001 233 3S -0.00001 0.00001 0.00001 -0.00001 -0.00000 234 4PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 235 4PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 236 4PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 237 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 238 2S 0.00000 0.00000 0.00000 -0.00000 0.00001 239 3S -0.00001 0.00001 0.00001 -0.00001 -0.00000 240 4PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 241 4PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 242 4PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 221 222 223 224 225 221 19D 0 0.00441 222 19D+1 0.00000 0.00420 223 19D-1 0.00000 0.00000 0.00411 224 19D+2 -0.00000 0.00000 0.00000 0.00419 225 19D-2 0.00000 0.00000 0.00000 -0.00000 0.00537 226 20D 0 0.00094 0.00000 0.00000 0.00000 0.00000 227 20D+1 0.00000 0.00097 0.00000 0.00000 0.00000 228 20D-1 0.00000 0.00000 0.00086 0.00000 0.00000 229 20D+2 -0.00000 0.00000 0.00000 0.00106 0.00000 230 20D-2 0.00000 0.00000 0.00000 0.00000 0.00134 231 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 232 2S 0.00000 0.00004 0.00001 0.00002 0.00000 233 3S -0.00001 0.00003 0.00001 0.00000 -0.00003 234 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 235 4PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 236 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 237 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 238 2S 0.00000 0.00004 0.00001 0.00002 0.00000 239 3S -0.00001 0.00003 0.00001 0.00000 -0.00003 240 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 241 4PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 242 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 226 227 228 229 230 226 20D 0 0.00100 227 20D+1 0.00000 0.00131 228 20D-1 0.00000 0.00000 0.00096 229 20D+2 -0.00000 0.00000 0.00000 0.00142 230 20D-2 0.00000 0.00000 0.00000 -0.00000 0.00168 231 14 H 1S 0.00001 0.00017 0.00004 0.00009 0.00003 232 2S 0.00004 0.00074 0.00018 0.00033 0.00016 233 3S -0.00004 0.00029 0.00004 0.00003 -0.00013 234 4PX 0.00001 0.00003 0.00001 0.00000 0.00004 235 4PY 0.00000 -0.00001 -0.00000 0.00001 0.00000 236 4PZ 0.00001 -0.00000 -0.00000 0.00001 0.00001 237 15 H 1S 0.00001 0.00017 0.00004 0.00009 0.00003 238 2S 0.00004 0.00074 0.00018 0.00033 0.00016 239 3S -0.00004 0.00029 0.00004 0.00003 -0.00013 240 4PX 0.00001 0.00003 0.00001 0.00000 0.00004 241 4PY 0.00000 -0.00001 -0.00000 0.00001 0.00000 242 4PZ 0.00001 -0.00000 -0.00000 0.00001 0.00001 231 232 233 234 235 231 14 H 1S 0.08365 232 2S 0.08310 0.16689 233 3S 0.01308 0.04119 0.02863 234 4PX 0.00000 0.00000 0.00000 0.00065 235 4PY 0.00000 0.00000 0.00000 -0.00000 0.00038 236 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 237 15 H 1S -0.00001 -0.00074 -0.00267 0.00000 0.00000 238 2S -0.00074 -0.00557 -0.01060 0.00000 0.00000 239 3S -0.00267 -0.01060 -0.00903 0.00000 0.00000 240 4PX 0.00000 0.00000 0.00000 -0.00000 0.00000 241 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 242 4PZ 0.00004 0.00034 -0.00015 0.00000 0.00000 236 237 238 239 240 236 4PZ 0.00112 237 15 H 1S 0.00004 0.08365 238 2S 0.00034 0.08310 0.16689 239 3S -0.00015 0.01308 0.04119 0.02863 240 4PX 0.00000 0.00000 0.00000 0.00000 0.00065 241 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 242 4PZ 0.00007 0.00000 0.00000 0.00000 0.00000 241 242 241 4PY 0.00038 242 4PZ 0.00000 0.00112 Gross orbital populations: 1 1 1 C 1S 1.10348 2 2S 0.88529 3 2PX 0.18392 4 2PY 0.19794 5 2PZ 0.23926 6 3S 0.76762 7 3PX 0.44523 8 3PY 0.47547 9 3PZ 0.51927 10 4S 0.47522 11 4PX 0.31072 12 4PY 0.23096 13 4PZ 0.30016 14 5S 0.10335 15 5PX -0.00480 16 5PY -0.00830 17 5PZ 0.00690 18 6D 0 0.00245 19 6D+1 0.00391 20 6D-1 0.00147 21 6D+2 0.00241 22 6D-2 0.00255 23 7D 0 0.01077 24 7D+1 0.01632 25 7D-1 0.02365 26 7D+2 0.02246 27 7D-2 0.03178 28 2 C 1S 1.10320 29 2S 0.88549 30 2PX 0.21700 31 2PY 0.20633 32 2PZ 0.22782 33 3S 0.74891 34 3PX 0.50136 35 3PY 0.49464 36 3PZ 0.49887 37 4S 0.41774 38 4PX 0.27466 39 4PY 0.21372 40 4PZ 0.28962 41 5S 0.01879 42 5PX -0.04559 43 5PY -0.05740 44 5PZ 0.01310 45 6D 0 0.00272 46 6D+1 0.00440 47 6D-1 0.00112 48 6D+2 0.00296 49 6D-2 0.00332 50 7D 0 0.00628 51 7D+1 0.02223 52 7D-1 0.01663 53 7D+2 0.02332 54 7D-2 0.01746 55 3 C 1S 1.10319 56 2S 0.88547 57 2PX 0.21461 58 2PY 0.21081 59 2PZ 0.22655 60 3S 0.74945 61 3PX 0.49583 62 3PY 0.50118 63 3PZ 0.49820 64 4S 0.41940 65 4PX 0.26077 66 4PY 0.22251 67 4PZ 0.29086 68 5S 0.03292 69 5PX -0.02287 70 5PY -0.04789 71 5PZ 0.01548 72 6D 0 0.00262 73 6D+1 0.00445 74 6D-1 0.00111 75 6D+2 0.00279 76 6D-2 0.00323 77 7D 0 0.00646 78 7D+1 0.02005 79 7D-1 0.01750 80 7D+2 0.01749 81 7D-2 0.01355 82 4 C 1S 1.10337 83 2S 0.88540 84 2PX 0.19157 85 2PY 0.20677 86 2PZ 0.23316 87 3S 0.75867 88 3PX 0.43991 89 3PY 0.48026 90 3PZ 0.51052 91 4S 0.33736 92 4PX 0.16844 93 4PY 0.20135 94 4PZ 0.27293 95 5S 0.20081 96 5PX -0.00848 97 5PY -0.01178 98 5PZ 0.01525 99 6D 0 0.00365 100 6D+1 0.00644 101 6D-1 0.00178 102 6D+2 0.00427 103 6D-2 0.00583 104 7D 0 0.00619 105 7D+1 0.03432 106 7D-1 0.02621 107 7D+2 0.03405 108 7D-2 0.02235 109 5 O 1S 1.08390 110 2S 0.90913 111 2PX 0.31059 112 2PY 0.27247 113 2PZ 0.39365 114 3S 0.99660 115 3PX 0.66160 116 3PY 0.59543 117 3PZ 0.79150 118 4S 0.84172 119 4PX 0.48287 120 4PY 0.37071 121 4PZ 0.64311 122 5S -0.01020 123 5PX 0.01431 124 5PY -0.02909 125 5PZ 0.07413 126 6D 0 0.00040 127 6D+1 0.00020 128 6D-1 0.00006 129 6D+2 0.00074 130 6D-2 0.00079 131 7D 0 0.00321 132 7D+1 0.00418 133 7D-1 0.00119 134 7D+2 0.00766 135 7D-2 0.00795 136 6 H 1S 0.27246 137 2S 0.36040 138 3S 0.04145 139 4PX 0.01344 140 4PY 0.02852 141 4PZ 0.02085 142 7 H 1S 0.28363 143 2S 0.50459 144 3S 0.08497 145 4PX 0.00741 146 4PY 0.00384 147 4PZ 0.01137 148 8 H 1S 0.28363 149 2S 0.50459 150 3S 0.08497 151 4PX 0.00741 152 4PY 0.00384 153 4PZ 0.01137 154 9 H 1S 0.28070 155 2S 0.50192 156 3S 0.07739 157 4PX 0.00895 158 4PY 0.00444 159 4PZ 0.01118 160 10 H 1S 0.28070 161 2S 0.50192 162 3S 0.07739 163 4PX 0.00895 164 4PY 0.00444 165 4PZ 0.01118 166 11 H 1S 0.28107 167 2S 0.50072 168 3S 0.07304 169 4PX 0.00897 170 4PY 0.00454 171 4PZ 0.01127 172 12 H 1S 0.28107 173 2S 0.50072 174 3S 0.07304 175 4PX 0.00897 176 4PY 0.00454 177 4PZ 0.01127 178 13 Br 1S 0.74784 179 2S 1.21095 180 3S 1.18969 181 4S 0.79303 182 5S 1.01290 183 6S 1.01117 184 7S 1.31525 185 8S 0.66187 186 9S 0.01380 187 9PX 0.01598 188 9PY 0.02497 189 9PZ 0.02439 190 10PX 0.15820 191 10PY 0.15828 192 10PZ 0.15850 193 11PX 1.83204 194 11PY 1.83199 195 11PZ 1.83190 196 12PX 1.60066 197 12PY 1.60398 198 12PZ 1.61247 199 13PX 0.36540 200 13PY 0.36256 201 13PZ 0.35497 202 14PX 0.28257 203 14PY 0.29576 204 14PZ 0.33289 205 15PX 0.85228 206 15PY 0.91266 207 15PZ 1.05491 208 16PX 0.38106 209 16PY 0.43903 210 16PZ 0.60106 211 17D 0 1.55083 212 17D+1 1.55049 213 17D-1 1.55067 214 17D+2 1.54967 215 17D-2 1.55000 216 18D 0 0.39881 217 18D+1 0.39880 218 18D-1 0.39853 219 18D+2 0.40021 220 18D-2 0.40017 221 19D 0 0.04660 222 19D+1 0.04654 223 19D-1 0.04634 224 19D+2 0.04591 225 19D-2 0.04828 226 20D 0 0.00841 227 20D+1 0.01221 228 20D-1 0.00817 229 20D+2 0.01290 230 20D-2 0.01549 231 14 H 1S 0.28116 232 2S 0.49367 233 3S 0.04728 234 4PX 0.00813 235 4PY 0.00511 236 4PZ 0.01241 237 15 H 1S 0.28116 238 2S 0.49367 239 3S 0.04728 240 4PX 0.00813 241 4PY 0.00511 242 4PZ 0.01241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347003 -0.016829 0.125551 -0.102089 0.010453 -0.001706 2 C -0.016829 5.449629 -0.152308 0.135542 -0.003792 0.003848 3 C 0.125551 -0.152308 5.627316 0.000433 -0.018038 -0.020852 4 C -0.102089 0.135542 0.000433 5.123189 0.143857 0.027994 5 O 0.010453 -0.003792 -0.018038 0.143857 8.147277 0.228520 6 H -0.001706 0.003848 -0.020852 0.027994 0.228520 0.515220 7 H 0.000112 -0.008139 -0.061462 0.446528 -0.044149 -0.007190 8 H 0.000112 -0.008139 -0.061462 0.446528 -0.044149 -0.007190 9 H -0.005650 -0.044099 0.435181 -0.044798 0.004500 -0.000714 10 H -0.005650 -0.044099 0.435181 -0.044798 0.004500 -0.000714 11 H -0.045153 0.450643 -0.062930 -0.003108 -0.000141 -0.000033 12 H -0.045153 0.450643 -0.062930 -0.003108 -0.000141 -0.000033 13 Br 0.239015 -0.022167 -0.011267 0.003923 0.000170 -0.000044 14 H 0.424724 -0.041025 -0.013345 0.000247 -0.000029 0.000001 15 H 0.424724 -0.041025 -0.013345 0.000247 -0.000029 0.000001 7 8 9 10 11 12 1 C 0.000112 0.000112 -0.005650 -0.005650 -0.045153 -0.045153 2 C -0.008139 -0.008139 -0.044099 -0.044099 0.450643 0.450643 3 C -0.061462 -0.061462 0.435181 0.435181 -0.062930 -0.062930 4 C 0.446528 0.446528 -0.044798 -0.044798 -0.003108 -0.003108 5 O -0.044149 -0.044149 0.004500 0.004500 -0.000141 -0.000141 6 H -0.007190 -0.007190 -0.000714 -0.000714 -0.000033 -0.000033 7 H 0.630615 -0.063297 0.008693 -0.009781 0.004056 -0.000427 8 H -0.063297 0.630615 -0.009781 0.008693 -0.000427 0.004056 9 H 0.008693 -0.009781 0.579241 -0.041829 0.007752 -0.007912 10 H -0.009781 0.008693 -0.041829 0.579241 -0.007912 0.007752 11 H 0.004056 -0.000427 0.007752 -0.007912 0.579174 -0.042512 12 H -0.000427 0.004056 -0.007912 0.007752 -0.042512 0.579174 13 Br 0.000186 0.000186 0.000725 0.000725 0.001008 0.001008 14 H -0.000041 0.000105 0.003698 -0.000420 0.007839 -0.008643 15 H 0.000105 -0.000041 -0.000420 0.003698 -0.008643 0.007839 13 14 15 1 C 0.239015 0.424724 0.424724 2 C -0.022167 -0.041025 -0.041025 3 C -0.011267 -0.013345 -0.013345 4 C 0.003923 0.000247 0.000247 5 O 0.000170 -0.000029 -0.000029 6 H -0.000044 0.000001 0.000001 7 H 0.000186 -0.000041 0.000105 8 H 0.000186 0.000105 -0.000041 9 H 0.000725 0.003698 -0.000420 10 H 0.000725 -0.000420 0.003698 11 H 0.001008 0.007839 -0.008643 12 H 0.001008 -0.008643 0.007839 13 Br 34.949195 -0.039301 -0.039301 14 H -0.039301 0.556066 -0.042100 15 H -0.039301 -0.042100 0.556066 Mulliken charges: 1 1 C -0.349464 2 C -0.108683 3 C -0.145720 4 C -0.130586 5 O -0.428810 6 H 0.262893 7 H 0.104192 8 H 0.104192 9 H 0.115411 10 H 0.115411 11 H 0.120386 12 H 0.120386 13 Br -0.084058 14 H 0.152225 15 H 0.152225 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045014 2 C 0.132089 3 C 0.085103 4 C 0.077798 5 O -0.165917 13 Br -0.084058 Electronic spatial extent (au): = 1907.0216 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0597 Y= 2.2816 Z= -0.0000 Tot= 2.2824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7192 YY= -47.4910 ZZ= -51.0755 XY= 6.7068 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9573 YY= 4.2709 ZZ= 0.6864 XY= 6.7068 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.8270 YYY= 18.7786 ZZZ= -0.0000 XYY= 17.6531 XXY= -36.2653 XXZ= -0.0000 XZZ= 7.0195 YZZ= -15.6661 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -446.4372 YYYY= -1295.3479 ZZZZ= -86.1315 XXXY= 364.2297 XXXZ= 0.0000 YYYX= 298.3868 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -396.0803 XXZZ= -84.3784 YYZZ= -302.3495 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 114.3946 N-N= 3.835133908994D+02 E-N=-7.464071352715D+03 KE= 2.803471740098D+03 Symmetry A' KE= 2.414364435096D+03 Symmetry A" KE= 3.891073050023D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.804218 595.073788 2 O -62.458630 116.676207 3 O -56.278383 116.512949 4 O -56.274538 116.520194 5 O -56.274505 116.520521 6 O -19.133281 29.130032 7 O -10.231342 15.959833 8 O -10.227767 15.960086 9 O -10.188507 15.956290 10 O -10.180549 15.955953 11 O -8.677261 28.028962 12 O -6.508155 25.955737 13 O -6.495832 25.987295 14 O -6.495728 25.987508 15 O -2.618413 21.475516 16 O -2.614926 21.491981 17 O -2.614829 21.493461 18 O -2.605043 21.518680 19 O -2.605031 21.519944 20 O -1.032663 2.557354 21 O -0.834402 1.770324 22 O -0.783654 2.375112 23 O -0.714913 2.330895 24 O -0.632295 1.861484 25 O -0.603416 1.250249 26 O -0.526767 1.670130 27 O -0.506478 0.909939 28 O -0.466632 1.083672 29 O -0.443822 1.470700 30 O -0.419081 1.620313 31 O -0.400112 1.217949 32 O -0.388399 1.748547 33 O -0.355099 1.750023 34 O -0.353302 1.124178 35 O -0.343071 1.949240 36 O -0.289685 2.106282 37 O -0.280266 2.624343 38 O -0.279448 2.590198 39 V -0.022983 1.733867 40 V -0.006475 0.464336 41 V 0.004915 0.540644 42 V 0.019584 0.408982 43 V 0.023335 0.314304 44 V 0.032522 0.510962 45 V 0.049568 0.385319 46 V 0.052698 0.301965 47 V 0.056105 0.324531 48 V 0.066471 0.307548 49 V 0.070426 0.563326 50 V 0.082737 0.386472 51 V 0.090294 0.358147 52 V 0.091791 0.328497 53 V 0.101473 0.539641 54 V 0.108988 0.370504 55 V 0.130840 0.434592 56 V 0.142596 0.615235 57 V 0.149888 0.622874 58 V 0.157356 0.718576 59 V 0.160276 0.953428 60 V 0.169018 0.649065 61 V 0.173181 0.802402 62 V 0.178991 0.843178 63 V 0.180096 0.836347 64 V 0.202275 1.188025 65 V 0.214274 0.700468 66 V 0.218705 0.891927 67 V 0.230978 1.071768 68 V 0.239745 0.952319 69 V 0.244969 0.673048 70 V 0.249980 0.865360 71 V 0.265012 1.153373 72 V 0.271443 1.119758 73 V 0.276607 1.533616 74 V 0.302394 0.907291 75 V 0.332414 1.505681 76 V 0.333307 1.061989 77 V 0.348969 0.946796 78 V 0.352285 1.397415 79 V 0.373209 1.488293 80 V 0.386731 1.332103 81 V 0.396085 1.067322 82 V 0.396735 1.827011 83 V 0.407457 1.176996 84 V 0.410874 1.373998 85 V 0.431145 1.737120 86 V 0.458007 1.420728 87 V 0.474417 1.558291 88 V 0.497648 1.618051 89 V 0.512156 1.213471 90 V 0.516824 1.734092 91 V 0.530489 1.481310 92 V 0.543908 1.758005 93 V 0.569816 2.088253 94 V 0.573719 1.496608 95 V 0.583522 2.044395 96 V 0.606100 1.644826 97 V 0.612927 1.619764 98 V 0.617333 1.821046 99 V 0.639193 1.833935 100 V 0.671616 1.537010 101 V 0.672902 1.774703 102 V 0.682914 1.863246 103 V 0.693806 1.947943 104 V 0.717095 1.837669 105 V 0.729565 1.872454 106 V 0.748504 1.810632 107 V 0.779828 1.608278 108 V 0.784719 1.831398 109 V 0.858510 2.235603 110 V 0.871881 2.331159 111 V 0.874366 1.413394 112 V 0.893519 1.453291 113 V 0.914770 2.023436 114 V 0.963856 1.821480 115 V 0.965766 1.603181 116 V 1.007940 1.997589 117 V 1.011559 1.612962 118 V 1.040705 2.221447 119 V 1.047979 2.318066 120 V 1.067261 2.111471 121 V 1.068738 2.460109 122 V 1.148702 1.858123 123 V 1.162063 2.164178 124 V 1.195834 1.961914 125 V 1.222180 2.369688 126 V 1.235978 2.084101 127 V 1.247309 2.385053 128 V 1.251976 2.216587 129 V 1.328257 2.376463 130 V 1.349885 2.316116 131 V 1.365539 2.081298 132 V 1.376701 2.311927 133 V 1.426524 2.830874 134 V 1.482943 2.843742 135 V 1.528390 3.439238 136 V 1.532720 2.285487 137 V 1.595446 2.833717 138 V 1.619975 2.519499 139 V 1.683372 2.365276 140 V 1.695879 2.527966 141 V 1.707562 2.860843 142 V 1.760762 2.614707 143 V 1.798432 4.162721 144 V 1.810388 3.817290 145 V 1.844047 6.257100 146 V 1.866139 5.700662 147 V 1.869986 4.971357 148 V 1.915556 3.441386 149 V 1.916548 3.905975 150 V 1.944401 5.419553 151 V 1.966125 6.258269 152 V 2.011646 4.471843 153 V 2.048891 5.773547 154 V 2.066212 3.028386 155 V 2.098390 4.609153 156 V 2.105013 3.547183 157 V 2.144177 3.640484 158 V 2.177760 3.943276 159 V 2.191467 3.884430 160 V 2.203678 4.452794 161 V 2.221789 4.002679 162 V 2.222979 4.714475 163 V 2.246366 3.988185 164 V 2.299361 4.337653 165 V 2.315006 3.926822 166 V 2.317966 3.686874 167 V 2.355103 3.965181 168 V 2.375559 3.677865 169 V 2.393348 4.031699 170 V 2.443187 4.158105 171 V 2.459489 3.347878 172 V 2.473454 3.887798 173 V 2.587229 3.448352 174 V 2.622456 4.128674 175 V 2.626689 3.945964 176 V 2.686892 4.072305 177 V 2.687913 4.130668 178 V 2.714850 4.060220 179 V 2.752958 4.521921 180 V 2.823551 4.959795 181 V 2.856628 5.704865 182 V 2.904141 5.416900 183 V 2.979384 4.608581 184 V 2.981682 5.119290 185 V 3.039960 6.316473 186 V 3.130389 6.057884 187 V 3.209909 5.994058 188 V 3.250442 5.905058 189 V 3.276822 6.301184 190 V 3.295119 5.794259 191 V 3.327994 5.581493 192 V 3.364503 5.119955 193 V 3.374273 5.609389 194 V 3.438754 5.433039 195 V 3.464188 5.277036 196 V 3.482299 5.569505 197 V 3.496444 5.704215 198 V 3.540772 5.941412 199 V 3.563011 5.497950 200 V 3.569257 5.306184 201 V 3.574142 5.241643 202 V 3.600793 5.360558 203 V 3.618581 5.992439 204 V 3.638928 6.092980 205 V 3.656015 5.808684 206 V 3.757693 6.427891 207 V 3.943489 5.880115 208 V 3.981880 6.098750 209 V 4.163447 6.144098 210 V 4.196425 6.287448 211 V 4.215682 6.217590 212 V 4.294254 6.473948 213 V 4.369246 6.817371 214 V 4.454897 7.116667 215 V 4.524505 7.350779 216 V 5.012850 11.781295 217 V 5.382178 11.774407 218 V 5.801674 12.194830 219 V 6.208054 20.518259 220 V 6.229725 20.523683 221 V 6.275300 20.528423 222 V 6.311156 20.523289 223 V 6.362568 21.596354 224 V 6.802488 29.488829 225 V 6.871878 10.285536 226 V 6.984229 10.386981 227 V 7.014236 10.413326 228 V 7.150745 10.620183 229 V 7.322284 10.791508 230 V 7.570802 30.993641 231 V 7.600469 31.008577 232 V 7.734750 31.206598 233 V 23.847405 60.311743 234 V 23.874135 60.309609 235 V 23.976681 60.373320 236 V 23.998482 60.397801 237 V 48.020322 178.478119 238 V 49.941291 123.701958 239 V 289.779961 757.818738 240 V 289.809377 757.842733 241 V 289.981293 757.988134 242 V 1020.833177 2598.606088 Total kinetic energy from orbitals= 2.803471740098D+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: C4H9OBr Storage needed: 176984 in NPA, 235260 in NBO (********** available) GSVD: LWork= 18810 too small for GESVD, short by 59447 words or 59447 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99911 -10.10524 2 C 1 S Val( 2S) 1.11630 -0.33700 3 C 1 S Ryd( 3S) 0.00224 0.41768 4 C 1 S Ryd( 4S) 0.00075 0.92082 5 C 1 S Ryd( 5S) 0.00001 23.48107 6 C 1 px Val( 2p) 1.02657 -0.15848 7 C 1 px Ryd( 4p) 0.00249 0.64208 8 C 1 px Ryd( 3p) 0.00048 0.48883 9 C 1 px Ryd( 5p) 0.00008 2.78828 10 C 1 py Val( 2p) 1.00600 -0.14762 11 C 1 py Ryd( 4p) 0.00247 0.60127 12 C 1 py Ryd( 3p) 0.00096 0.46824 13 C 1 py Ryd( 5p) 0.00013 2.96010 14 C 1 pz Val( 2p) 1.22042 -0.12416 15 C 1 pz Ryd( 4p) 0.00162 0.57823 16 C 1 pz Ryd( 3p) 0.00055 0.49374 17 C 1 pz Ryd( 5p) 0.00011 2.91864 18 C 1 dxy Ryd( 3d) 0.00243 1.21805 19 C 1 dxy Ryd( 4d) 0.00015 3.42666 20 C 1 dxz Ryd( 3d) 0.00244 1.23809 21 C 1 dxz Ryd( 4d) 0.00013 3.47232 22 C 1 dyz Ryd( 3d) 0.00097 1.05916 23 C 1 dyz Ryd( 4d) 0.00016 3.20947 24 C 1 dx2y2 Ryd( 3d) 0.00159 1.18894 25 C 1 dx2y2 Ryd( 4d) 0.00010 3.35912 26 C 1 dz2 Ryd( 3d) 0.00253 1.18405 27 C 1 dz2 Ryd( 4d) 0.00010 3.39429 28 C 2 S Cor( 1S) 1.99924 -10.04424 29 C 2 S Val( 2S) 1.02706 -0.25053 30 C 2 S Ryd( 3S) 0.00333 0.73490 31 C 2 S Ryd( 4S) 0.00060 0.96136 32 C 2 S Ryd( 5S) 0.00000 23.17403 33 C 2 px Val( 2p) 1.12200 -0.10778 34 C 2 px Ryd( 4p) 0.00191 0.46744 35 C 2 px Ryd( 3p) 0.00025 0.39263 36 C 2 px Ryd( 5p) 0.00012 3.20197 37 C 2 py Val( 2p) 1.03266 -0.10752 38 C 2 py Ryd( 4p) 0.00309 0.58754 39 C 2 py Ryd( 3p) 0.00072 0.54869 40 C 2 py Ryd( 5p) 0.00019 3.20660 41 C 2 pz Val( 2p) 1.21015 -0.10297 42 C 2 pz Ryd( 4p) 0.00343 0.62003 43 C 2 pz Ryd( 3p) 0.00049 0.27792 44 C 2 pz Ryd( 5p) 0.00002 3.26039 45 C 2 dxy Ryd( 3d) 0.00124 1.68809 46 C 2 dxy Ryd( 4d) 0.00013 3.31916 47 C 2 dxz Ryd( 3d) 0.00158 1.65556 48 C 2 dxz Ryd( 4d) 0.00009 3.26261 49 C 2 dyz Ryd( 3d) 0.00018 1.48392 50 C 2 dyz Ryd( 4d) 0.00035 2.86598 51 C 2 dx2y2 Ryd( 3d) 0.00047 1.61703 52 C 2 dx2y2 Ryd( 4d) 0.00042 3.20370 53 C 2 dz2 Ryd( 3d) 0.00153 1.63773 54 C 2 dz2 Ryd( 4d) 0.00005 3.12609 55 C 3 S Cor( 1S) 1.99926 -10.04019 56 C 3 S Val( 2S) 1.03375 -0.24729 57 C 3 S Ryd( 3S) 0.00313 0.73720 58 C 3 S Ryd( 4S) 0.00086 0.82795 59 C 3 S Ryd( 5S) 0.00000 23.29715 60 C 3 px Val( 2p) 1.11220 -0.09821 61 C 3 px Ryd( 4p) 0.00263 0.53858 62 C 3 px Ryd( 3p) 0.00027 0.36944 63 C 3 px Ryd( 5p) 0.00014 3.18193 64 C 3 py Val( 2p) 1.02953 -0.09597 65 C 3 py Ryd( 4p) 0.00368 0.65751 66 C 3 py Ryd( 3p) 0.00091 0.45846 67 C 3 py Ryd( 5p) 0.00014 3.23214 68 C 3 pz Val( 2p) 1.20638 -0.09776 69 C 3 pz Ryd( 4p) 0.00231 0.64542 70 C 3 pz Ryd( 3p) 0.00032 0.26457 71 C 3 pz Ryd( 5p) 0.00003 3.24383 72 C 3 dxy Ryd( 3d) 0.00076 1.77261 73 C 3 dxy Ryd( 4d) 0.00021 3.27911 74 C 3 dxz Ryd( 3d) 0.00145 1.74523 75 C 3 dxz Ryd( 4d) 0.00011 3.20539 76 C 3 dyz Ryd( 3d) 0.00026 1.58824 77 C 3 dyz Ryd( 4d) 0.00022 2.77017 78 C 3 dx2y2 Ryd( 3d) 0.00051 1.73119 79 C 3 dx2y2 Ryd( 4d) 0.00046 3.17670 80 C 3 dz2 Ryd( 3d) 0.00121 1.72895 81 C 3 dz2 Ryd( 4d) 0.00006 3.06487 82 C 4 S Cor( 1S) 1.99921 -10.10266 83 C 4 S Val( 2S) 1.00653 -0.25221 84 C 4 S Ryd( 4S) 0.00571 0.79348 85 C 4 S Ryd( 3S) 0.00051 0.67943 86 C 4 S Ryd( 5S) 0.00001 23.18661 87 C 4 px Val( 2p) 0.88959 -0.08985 88 C 4 px Ryd( 4p) 0.00341 0.64990 89 C 4 px Ryd( 3p) 0.00030 0.26180 90 C 4 px Ryd( 5p) 0.00025 3.03478 91 C 4 py Val( 2p) 0.93241 -0.09673 92 C 4 py Ryd( 4p) 0.00141 0.69133 93 C 4 py Ryd( 3p) 0.00072 0.29088 94 C 4 py Ryd( 5p) 0.00015 2.83187 95 C 4 pz Val( 2p) 1.16466 -0.10068 96 C 4 pz Ryd( 4p) 0.00136 0.71956 97 C 4 pz Ryd( 3p) 0.00025 0.24690 98 C 4 pz Ryd( 5p) 0.00013 2.99912 99 C 4 dxy Ryd( 3d) 0.00137 1.94013 100 C 4 dxy Ryd( 4d) 0.00045 3.02203 101 C 4 dxz Ryd( 3d) 0.00177 1.87288 102 C 4 dxz Ryd( 4d) 0.00009 2.94254 103 C 4 dyz Ryd( 3d) 0.00099 1.65935 104 C 4 dyz Ryd( 4d) 0.00021 2.62475 105 C 4 dx2y2 Ryd( 3d) 0.00146 1.86986 106 C 4 dx2y2 Ryd( 4d) 0.00027 2.94313 107 C 4 dz2 Ryd( 3d) 0.00099 1.89553 108 C 4 dz2 Ryd( 4d) 0.00010 2.95412 109 O 5 S Cor( 1S) 1.99978 -18.93177 110 O 5 S Val( 2S) 1.68552 -0.90655 111 O 5 S Ryd( 3S) 0.00077 1.00015 112 O 5 S Ryd( 4S) 0.00025 2.05226 113 O 5 S Ryd( 5S) 0.00000 49.39999 114 O 5 px Val( 2p) 1.63811 -0.30970 115 O 5 px Ryd( 3p) 0.00100 0.52139 116 O 5 px Ryd( 4p) 0.00024 0.90978 117 O 5 px Ryd( 5p) 0.00004 5.04065 118 O 5 py Val( 2p) 1.44677 -0.28248 119 O 5 py Ryd( 3p) 0.00309 0.71335 120 O 5 py Ryd( 4p) 0.00012 0.96779 121 O 5 py Ryd( 5p) 0.00001 5.36850 122 O 5 pz Val( 2p) 1.95926 -0.30843 123 O 5 pz Ryd( 3p) 0.00256 0.51591 124 O 5 pz Ryd( 4p) 0.00007 0.90921 125 O 5 pz Ryd( 5p) 0.00001 4.91938 126 O 5 dxy Ryd( 3d) 0.00107 2.36447 127 O 5 dxy Ryd( 4d) 0.00005 7.13937 128 O 5 dxz Ryd( 3d) 0.00124 2.04545 129 O 5 dxz Ryd( 4d) 0.00001 6.83907 130 O 5 dyz Ryd( 3d) 0.00035 1.97558 131 O 5 dyz Ryd( 4d) 0.00002 6.73192 132 O 5 dx2y2 Ryd( 3d) 0.00126 2.38920 133 O 5 dx2y2 Ryd( 4d) 0.00005 7.07808 134 O 5 dz2 Ryd( 3d) 0.00130 2.13136 135 O 5 dz2 Ryd( 4d) 0.00001 6.83448 136 H 6 S Val( 1S) 0.53389 0.11005 137 H 6 S Ryd( 2S) 0.00084 0.68105 138 H 6 S Ryd( 3S) 0.00032 1.97937 139 H 6 px Ryd( 2p) 0.00081 1.83890 140 H 6 py Ryd( 2p) 0.00063 2.67063 141 H 6 pz Ryd( 2p) 0.00161 1.65094 142 H 7 S Val( 1S) 0.84426 -0.00294 143 H 7 S Ryd( 2S) 0.00162 0.64035 144 H 7 S Ryd( 3S) 0.00011 2.18900 145 H 7 px Ryd( 2p) 0.00017 2.33845 146 H 7 py Ryd( 2p) 0.00013 2.12730 147 H 7 pz Ryd( 2p) 0.00028 2.52330 148 H 8 S Val( 1S) 0.84426 -0.00294 149 H 8 S Ryd( 2S) 0.00162 0.64035 150 H 8 S Ryd( 3S) 0.00011 2.18900 151 H 8 px Ryd( 2p) 0.00017 2.33845 152 H 8 py Ryd( 2p) 0.00013 2.12730 153 H 8 pz Ryd( 2p) 0.00028 2.52330 154 H 9 S Val( 1S) 0.79592 0.02786 155 H 9 S Ryd( 2S) 0.00161 0.80050 156 H 9 S Ryd( 3S) 0.00014 2.07795 157 H 9 px Ryd( 2p) 0.00020 2.41230 158 H 9 py Ryd( 2p) 0.00014 2.21783 159 H 9 pz Ryd( 2p) 0.00023 2.54428 160 H 10 S Val( 1S) 0.79592 0.02786 161 H 10 S Ryd( 2S) 0.00161 0.80050 162 H 10 S Ryd( 3S) 0.00014 2.07795 163 H 10 px Ryd( 2p) 0.00020 2.41230 164 H 10 py Ryd( 2p) 0.00014 2.21783 165 H 10 pz Ryd( 2p) 0.00023 2.54428 166 H 11 S Val( 1S) 0.79326 0.02494 167 H 11 S Ryd( 2S) 0.00165 0.79131 168 H 11 S Ryd( 3S) 0.00014 2.08699 169 H 11 px Ryd( 2p) 0.00020 2.41008 170 H 11 py Ryd( 2p) 0.00015 2.18921 171 H 11 pz Ryd( 2p) 0.00022 2.53786 172 H 12 S Val( 1S) 0.79326 0.02494 173 H 12 S Ryd( 2S) 0.00165 0.79131 174 H 12 S Ryd( 3S) 0.00014 2.08699 175 H 12 px Ryd( 2p) 0.00020 2.41008 176 H 12 py Ryd( 2p) 0.00015 2.18921 177 H 12 pz Ryd( 2p) 0.00022 2.53786 178 Br 13 S Cor( 1S) 2.00000 -481.60250 179 Br 13 S Cor( 2S) 2.00000 -60.60132 180 Br 13 S Cor( 3S) 1.99986 -11.40721 181 Br 13 S Val( 4S) 1.89405 -0.99892 182 Br 13 S Ryd( 6S) 0.00202 1.00573 183 Br 13 S Ryd( 5S) 0.00057 0.32869 184 Br 13 S Ryd( 7S) 0.00000 14.68488 185 Br 13 S Ryd( 8S) 0.00000 96.94851 186 Br 13 S Ryd( 9S) 0.00000 963.53469 187 Br 13 px Cor( 2p) 2.00000 -56.06623 188 Br 13 px Cor( 3p) 1.99995 -6.70549 189 Br 13 px Val( 4p) 1.50407 -0.26027 190 Br 13 px Ryd( 6p) 0.00225 0.38800 191 Br 13 px Ryd( 5p) 0.00025 0.27821 192 Br 13 px Ryd( 7p) 0.00001 3.56641 193 Br 13 px Ryd( 8p) 0.00000 11.13571 194 Br 13 px Ryd( 9p) 0.00000 284.66932 195 Br 13 py Cor( 2p) 2.00000 -56.06564 196 Br 13 py Cor( 3p) 1.99996 -6.70393 197 Br 13 py Val( 4p) 1.63984 -0.26908 198 Br 13 py Ryd( 6p) 0.00191 0.42094 199 Br 13 py Ryd( 5p) 0.00020 0.28519 200 Br 13 py Ryd( 7p) 0.00001 3.58676 201 Br 13 py Ryd( 8p) 0.00000 11.14261 202 Br 13 py Ryd( 9p) 0.00000 284.66953 203 Br 13 pz Cor( 2p) 2.00000 -56.06406 204 Br 13 pz Cor( 3p) 1.99999 -6.69974 205 Br 13 pz Val( 4p) 1.98293 -0.28913 206 Br 13 pz Ryd( 6p) 0.00105 0.38462 207 Br 13 pz Ryd( 5p) 0.00014 0.29979 208 Br 13 pz Ryd( 7p) 0.00001 3.30687 209 Br 13 pz Ryd( 8p) 0.00000 11.21673 210 Br 13 pz Ryd( 9p) 0.00000 284.66639 211 Br 13 dxy Cor( 3d) 1.99980 -2.61467 212 Br 13 dxy Ryd( 4d) 0.00236 1.03574 213 Br 13 dxy Ryd( 5d) 0.00003 2.05524 214 Br 13 dxy Ryd( 6d) 0.00000 6.05692 215 Br 13 dxz Cor( 3d) 1.99997 -2.61065 216 Br 13 dxz Ryd( 4d) 0.00076 0.78668 217 Br 13 dxz Ryd( 5d) 0.00003 1.89512 218 Br 13 dxz Ryd( 6d) 0.00000 6.01938 219 Br 13 dyz Cor( 3d) 1.99997 -2.60908 220 Br 13 dyz Ryd( 4d) 0.00033 0.72453 221 Br 13 dyz Ryd( 5d) 0.00008 1.84568 222 Br 13 dyz Ryd( 6d) 0.00000 6.02662 223 Br 13 dx2y2 Cor( 3d) 1.99994 -2.61479 224 Br 13 dx2y2 Ryd( 4d) 0.00078 0.89027 225 Br 13 dx2y2 Ryd( 5d) 0.00001 2.02973 226 Br 13 dx2y2 Ryd( 6d) 0.00000 6.03158 227 Br 13 dz2 Cor( 3d) 1.99992 -2.60818 228 Br 13 dz2 Ryd( 4d) 0.00077 0.80873 229 Br 13 dz2 Ryd( 5d) 0.00002 1.89766 230 Br 13 dz2 Ryd( 6d) 0.00000 6.04252 231 H 14 S Val( 1S) 0.79110 0.01870 232 H 14 S Ryd( 2S) 0.00163 0.61777 233 H 14 S Ryd( 3S) 0.00016 2.19707 234 H 14 px Ryd( 2p) 0.00016 2.19719 235 H 14 py Ryd( 2p) 0.00018 2.08646 236 H 14 pz Ryd( 2p) 0.00026 2.51258 237 H 15 S Val( 1S) 0.79110 0.01870 238 H 15 S Ryd( 2S) 0.00163 0.61777 239 H 15 S Ryd( 3S) 0.00016 2.19707 240 H 15 px Ryd( 2p) 0.00016 2.19719 241 H 15 py Ryd( 2p) 0.00018 2.08646 242 H 15 pz Ryd( 2p) 0.00026 2.51258 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 Br 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.39086 1.99911 4.36928 0.02247 6.39086 C 2 -0.41131 1.99924 4.39187 0.02020 6.41131 C 3 -0.40079 1.99926 4.38185 0.01967 6.40079 C 4 -0.01431 1.99921 3.99318 0.02192 6.01431 O 5 -0.74296 1.99978 6.72965 0.01353 8.74296 H 6 0.46189 0.00000 0.53389 0.00422 0.53811 H 7 0.15344 0.00000 0.84426 0.00231 0.84656 H 8 0.15344 0.00000 0.84426 0.00231 0.84656 H 9 0.20175 0.00000 0.79592 0.00233 0.79825 H 10 0.20175 0.00000 0.79592 0.00233 0.79825 H 11 0.20439 0.00000 0.79326 0.00236 0.79561 H 12 0.20439 0.00000 0.79326 0.00236 0.79561 Br 13 -0.03383 27.99937 7.02088 0.01358 35.03383 H 14 0.20650 0.00000 0.79110 0.00240 0.79350 H 15 0.20650 0.00000 0.79110 0.00240 0.79350 ======================================================================= * Total * 0.00000 37.99597 37.86968 0.13436 76.00000 Natural Population -------------------------------------------------------- Core 37.99597 ( 99.9894% of 38) Valence 37.86968 ( 99.6570% of 38) Natural Minimal Basis 75.86564 ( 99.8232% of 76) Natural Rydberg Basis 0.13436 ( 0.1768% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.25)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.03)2p( 3.36)3d( 0.01)4p( 0.01) C 3 [core]2S( 1.03)2p( 3.35)4p( 0.01) C 4 [core]2S( 1.01)2p( 2.99)4S( 0.01)3d( 0.01)4p( 0.01) O 5 [core]2S( 1.69)2p( 5.04)3p( 0.01)3d( 0.01) H 6 1S( 0.53) H 7 1S( 0.84) H 8 1S( 0.84) H 9 1S( 0.80) H 10 1S( 0.80) H 11 1S( 0.79) H 12 1S( 0.79) Br 13 [core]4S( 1.89)4p( 5.13)6p( 0.01) H 14 1S( 0.79) H 15 1S( 0.79) 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 75.67941 0.32059 19 14 0 5 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 37.99596 ( 99.989% of 38) Valence Lewis 37.68345 ( 99.167% of 38) ================== ============================ Total Lewis 75.67941 ( 99.578% of 76) ----------------------------------------------------- Valence non-Lewis 0.24401 ( 0.321% of 76) Rydberg non-Lewis 0.07657 ( 0.101% of 76) ================== ============================ Total non-Lewis 0.32059 ( 0.422% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99011) BD ( 1) C 1 - C 2 ( 50.35%) 0.7096* C 1 s( 33.19%)p 2.01( 66.68%)d 0.00( 0.13%) 0.0002 0.5758 -0.0120 0.0126 0.0008 0.3056 -0.0071 0.0024 0.0015 0.7570 -0.0082 -0.0111 0.0055 -0.0000 0.0000 -0.0000 -0.0000 0.0199 0.0019 -0.0000 0.0000 0.0000 -0.0000 -0.0191 -0.0047 -0.0229 0.0013 ( 49.65%) 0.7046* C 2 s( 27.88%)p 2.58( 72.02%)d 0.00( 0.10%) 0.0001 0.5272 0.0294 0.0069 0.0000 -0.2553 -0.0062 0.0053 -0.0003 -0.8090 0.0219 0.0092 0.0017 0.0000 0.0000 -0.0000 0.0000 0.0201 -0.0013 0.0000 -0.0000 0.0000 0.0000 -0.0154 -0.0044 -0.0179 0.0029 2. (1.98724) BD ( 1) C 1 -Br 13 ( 46.84%) 0.6844* C 1 s( 16.34%)p 5.10( 83.32%)d 0.02( 0.34%) -0.0001 -0.4029 0.0310 0.0119 0.0011 -0.6975 -0.0289 0.0172 0.0030 0.5873 -0.0001 -0.0251 -0.0046 -0.0000 0.0000 -0.0000 -0.0000 0.0450 -0.0054 -0.0000 0.0000 0.0000 -0.0000 -0.0095 0.0009 0.0341 -0.0070 ( 53.16%) 0.7291*Br 13 s( 11.33%)p 7.80( 88.38%)d 0.03( 0.29%) -0.0000 -0.0000 -0.0001 -0.3341 0.0417 -0.0033 -0.0000 0.0000 0.0000 0.0000 0.0001 0.7180 -0.0395 0.0044 0.0011 0.0004 -0.0000 -0.0000 -0.0001 -0.6047 0.0317 -0.0035 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0463 0.0004 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0059 -0.0003 -0.0004 -0.0000 0.0263 0.0006 0.0006 3. (1.98743) BD ( 1) C 1 - H 14 ( 60.73%) 0.7793* C 1 s( 25.30%)p 2.95( 74.57%)d 0.00( 0.12%) -0.0000 0.5027 0.0168 -0.0014 -0.0000 -0.4553 0.0052 -0.0056 0.0005 -0.1976 0.0113 -0.0034 0.0013 -0.7064 -0.0023 -0.0135 -0.0018 0.0025 0.0035 0.0254 0.0065 0.0101 0.0030 0.0016 0.0044 0.0192 0.0037 ( 39.27%) 0.6266* H 14 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0041 -0.0002 0.0072 0.0059 0.0151 4. (1.98743) BD ( 1) C 1 - H 15 ( 60.73%) 0.7793* C 1 s( 25.30%)p 2.95( 74.57%)d 0.00( 0.12%) -0.0000 0.5027 0.0168 -0.0014 -0.0000 -0.4553 0.0052 -0.0056 0.0005 -0.1976 0.0113 -0.0034 0.0013 0.7064 0.0023 0.0135 0.0018 0.0025 0.0035 -0.0254 -0.0065 -0.0101 -0.0030 0.0016 0.0044 0.0192 0.0037 ( 39.27%) 0.6266* H 15 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0041 -0.0002 0.0072 0.0059 -0.0151 5. (1.97012) BD ( 1) C 2 - C 3 ( 50.43%) 0.7102* C 2 s( 28.07%)p 2.56( 71.82%)d 0.00( 0.11%) 0.0001 0.5296 0.0147 -0.0054 0.0001 -0.6456 -0.0015 0.0081 -0.0007 0.5488 -0.0051 -0.0085 -0.0040 -0.0000 -0.0000 -0.0000 0.0000 -0.0239 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0090 -0.0016 -0.0199 0.0044 ( 49.57%) 0.7040* C 3 s( 28.06%)p 2.56( 71.87%)d 0.00( 0.07%) 0.0003 0.5293 0.0194 -0.0009 -0.0003 0.6442 -0.0058 -0.0078 0.0017 -0.5509 0.0062 0.0076 0.0041 0.0000 -0.0000 -0.0000 0.0000 -0.0200 -0.0028 0.0000 -0.0000 -0.0000 -0.0000 0.0073 -0.0009 -0.0159 0.0029 6. (1.97824) BD ( 1) C 2 - H 11 ( 60.41%) 0.7772* C 2 s( 22.10%)p 3.52( 77.79%)d 0.00( 0.10%) -0.0000 0.4697 -0.0197 -0.0003 -0.0001 0.5075 -0.0035 0.0044 0.0006 0.1449 -0.0003 0.0004 -0.0003 0.7064 0.0180 0.0066 0.0020 0.0029 0.0019 0.0248 0.0024 0.0059 0.0011 0.0026 0.0055 0.0174 0.0007 ( 39.59%) 0.6292* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0028 -0.0001 -0.0109 -0.0023 -0.0130 7. (1.97824) BD ( 1) C 2 - H 12 ( 60.41%) 0.7772* C 2 s( 22.10%)p 3.52( 77.79%)d 0.00( 0.10%) -0.0000 0.4697 -0.0197 -0.0003 -0.0001 0.5075 -0.0035 0.0044 0.0006 0.1449 -0.0003 0.0004 -0.0003 -0.7064 -0.0180 -0.0066 -0.0020 0.0029 0.0019 -0.0248 -0.0024 -0.0059 -0.0011 0.0026 0.0055 0.0174 0.0007 ( 39.59%) 0.6292* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0028 -0.0001 -0.0109 -0.0023 0.0130 8. (1.98273) BD ( 1) C 3 - C 4 ( 50.47%) 0.7104* C 3 s( 27.27%)p 2.66( 72.63%)d 0.00( 0.09%) 0.0001 0.5217 0.0242 0.0005 0.0001 0.2639 0.0131 -0.0051 0.0011 0.8101 -0.0143 -0.0087 -0.0019 0.0000 -0.0000 -0.0000 0.0000 0.0161 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0165 -0.0027 -0.0185 0.0050 ( 49.53%) 0.7038* C 4 s( 30.49%)p 2.28( 69.42%)d 0.00( 0.08%) 0.0002 0.5519 -0.0171 -0.0054 0.0004 -0.2588 0.0032 -0.0052 -0.0034 -0.7918 -0.0081 0.0164 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 0.0198 -0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0182 -0.0011 -0.0099 -0.0025 9. (1.97818) BD ( 1) C 3 - H 9 ( 60.26%) 0.7762* C 3 s( 22.40%)p 3.46( 77.51%)d 0.00( 0.09%) -0.0000 -0.4729 0.0194 -0.0013 -0.0001 0.5063 -0.0053 0.0038 -0.0001 0.1388 0.0041 -0.0015 0.0003 0.7064 0.0158 0.0074 0.0022 -0.0023 -0.0023 -0.0237 -0.0022 -0.0074 0.0002 -0.0019 -0.0057 -0.0148 -0.0014 ( 39.74%) 0.6304* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0028 -0.0001 -0.0113 -0.0021 -0.0135 10. (1.97818) BD ( 1) C 3 - H 10 ( 60.26%) 0.7762* C 3 s( 22.40%)p 3.46( 77.51%)d 0.00( 0.09%) -0.0000 -0.4729 0.0194 -0.0013 -0.0001 0.5063 -0.0053 0.0038 -0.0001 0.1388 0.0041 -0.0015 0.0003 -0.7064 -0.0158 -0.0074 -0.0022 -0.0023 -0.0023 0.0237 0.0022 0.0074 -0.0002 -0.0019 -0.0057 -0.0148 -0.0014 ( 39.74%) 0.6304* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0028 -0.0001 -0.0113 -0.0021 0.0135 11. (1.99435) BD ( 1) C 4 - O 5 ( 33.29%) 0.5770* C 4 s( 22.01%)p 3.54( 77.82%)d 0.01( 0.17%) -0.0000 0.4645 -0.0656 0.0045 -0.0014 -0.6878 0.0397 0.0099 0.0078 0.5498 -0.0334 -0.0059 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0284 -0.0160 0.0000 0.0000 0.0000 0.0000 0.0023 0.0141 -0.0194 -0.0077 ( 66.71%) 0.8168* O 5 s( 29.60%)p 2.37( 70.29%)d 0.00( 0.11%) 0.0000 0.5438 0.0172 -0.0014 -0.0001 0.7006 -0.0039 -0.0115 -0.0017 -0.4601 0.0087 0.0055 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0157 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0180 0.0013 -0.0226 0.0025 12. (1.98736) BD ( 1) C 4 - H 7 ( 58.34%) 0.7638* C 4 s( 23.97%)p 3.17( 75.94%)d 0.00( 0.09%) -0.0000 0.4889 0.0264 0.0013 0.0002 0.4751 0.0049 0.0014 0.0002 0.1849 -0.0018 0.0045 -0.0000 0.7065 0.0142 0.0071 0.0025 0.0063 0.0011 0.0240 0.0023 0.0051 0.0024 0.0051 0.0017 0.0155 0.0028 ( 41.66%) 0.6454* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0043 -0.0002 -0.0103 -0.0048 -0.0143 13. (1.98736) BD ( 1) C 4 - H 8 ( 58.34%) 0.7638* C 4 s( 23.97%)p 3.17( 75.94%)d 0.00( 0.09%) -0.0000 0.4889 0.0264 0.0013 0.0002 0.4751 0.0049 0.0014 0.0002 0.1849 -0.0018 0.0045 -0.0000 -0.7065 -0.0142 -0.0071 -0.0025 0.0063 0.0011 -0.0240 -0.0023 -0.0051 -0.0024 0.0051 0.0017 0.0155 0.0028 ( 41.66%) 0.6454* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0043 -0.0002 -0.0103 -0.0048 0.0143 14. (1.98869) BD ( 1) O 5 - H 6 ( 73.30%) 0.8562* O 5 s( 20.48%)p 3.88( 79.43%)d 0.00( 0.09%) -0.0002 0.4524 0.0025 0.0097 0.0001 0.2165 0.0168 -0.0013 -0.0033 0.8637 -0.0347 0.0030 0.0010 0.0000 0.0000 0.0000 0.0000 0.0188 0.0049 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0052 -0.0192 0.0006 ( 26.70%) 0.5167* H 6 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0009 0.0017 -0.0087 -0.0337 0.0000 15. 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(1.99992) CR (14)Br 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 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 34. (1.98377) LP ( 1) O 5 s( 49.90%)p 1.00( 50.06%)d 0.00( 0.04%) -0.0000 0.7063 -0.0103 -0.0036 0.0000 -0.6787 -0.0038 -0.0013 -0.0020 -0.1997 -0.0036 -0.0045 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0099 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0162 0.0015 0.0052 0.0003 35. (1.96161) LP ( 2) O 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0212 0.0037 -0.0015 0.0000 0.0000 0.0238 -0.0022 0.0125 -0.0028 0.0000 0.0000 0.0000 0.0000 36. (1.99805) LP ( 1)Br 13 s( 88.25%)p 0.13( 11.74%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0001 0.9394 0.0079 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0001 0.3060 -0.0080 0.0018 -0.0009 -0.0000 0.0000 -0.0000 -0.0001 -0.1538 0.0087 -0.0015 0.0008 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0010 -0.0001 -0.0000 0.0000 0.0014 0.0005 0.0002 37. (1.98351) LP ( 2)Br 13 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.9999 0.0150 -0.0021 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0039 -0.0017 0.0001 -0.0001 0.0067 -0.0008 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.98085) LP ( 3)Br 13 s( 0.56%)p99.99( 99.43%)d 0.01( 0.01%) 0.0000 0.0000 -0.0001 0.0749 0.0002 -0.0004 -0.0004 -0.0000 -0.0000 -0.0000 0.0001 -0.6218 -0.0101 0.0006 -0.0005 -0.0000 -0.0000 0.0000 -0.0000 -0.7794 -0.0093 0.0021 0.0011 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0026 -0.0004 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0080 0.0010 -0.0005 0.0000 -0.0006 0.0009 -0.0000 39. (0.00371) RY*( 1) C 1 s( 9.27%)p 7.25( 67.25%)d 2.53( 23.48%) -0.0000 0.0042 0.2588 -0.1600 0.0092 0.0322 -0.3443 0.0175 -0.0794 0.0109 0.7269 0.1284 -0.0364 0.0000 -0.0000 0.0000 0.0000 0.0887 0.0876 -0.0000 -0.0000 -0.0000 -0.0000 0.4394 0.0056 0.1614 0.0063 40. (0.00242) RY*( 2) C 1 s( 0.00%)p 1.00( 49.86%)d 1.01( 50.14%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0070 0.7040 0.0339 -0.0412 0.0000 -0.0000 0.4855 -0.0579 -0.5105 0.0420 0.0000 -0.0000 0.0000 -0.0000 41. (0.00195) RY*( 3) C 1 s( 0.10%)p99.99( 74.13%)d99.99( 25.77%) 0.0000 0.0110 0.0235 0.0010 0.0182 0.0244 -0.8073 0.1187 -0.0253 -0.0445 -0.1511 -0.2085 0.0767 0.0000 0.0000 -0.0000 -0.0000 0.2114 0.0889 -0.0000 0.0000 -0.0000 -0.0000 -0.4339 0.0876 0.0915 -0.0280 42. (0.00116) RY*( 4) C 1 s( 0.00%)p 1.00( 42.67%)d 1.34( 57.33%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0282 -0.5886 -0.1483 -0.2397 -0.0000 0.0000 0.6537 0.0185 -0.1535 0.3493 0.0000 -0.0000 0.0000 -0.0000 43. (0.00067) RY*( 5) C 1 s( 64.91%)p 0.39( 25.38%)d 0.15( 9.70%) -0.0000 0.0028 0.7938 0.1312 -0.0424 0.0276 -0.0153 -0.2301 -0.0076 0.0078 -0.3429 0.2200 -0.1839 0.0000 -0.0000 0.0000 0.0000 -0.1597 0.1789 -0.0000 -0.0000 -0.0000 -0.0000 0.0023 0.0732 0.1555 -0.0998 44. (0.00063) RY*( 6) C 1 s( 48.40%)p 0.60( 28.80%)d 0.47( 22.79%) 0.0000 -0.0069 -0.2323 0.6556 -0.0152 -0.0262 -0.2057 -0.2068 0.1733 0.0085 0.2677 0.2840 -0.1410 -0.0000 -0.0000 -0.0000 -0.0000 -0.3957 0.1176 0.0000 0.0000 0.0000 0.0000 -0.1623 -0.0105 -0.1718 0.0397 45. (0.00034) RY*( 7) C 1 s( 14.01%)p 3.76( 52.61%)d 2.38( 33.38%) 0.0000 -0.0043 0.2614 0.2619 -0.0565 0.0284 0.3777 0.2336 -0.1508 -0.0203 0.4278 -0.2865 -0.1997 0.0000 -0.0000 0.0000 0.0000 0.2337 0.0283 -0.0000 -0.0000 -0.0000 -0.0000 -0.5169 0.0244 0.0673 -0.0778 46. (0.00015) RY*( 8) C 1 s( 0.00%)p 1.00( 71.37%)d 0.40( 28.63%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0019 0.1292 0.7025 -0.4512 0.0000 -0.0000 0.1620 0.3339 0.3818 0.0532 0.0000 -0.0000 -0.0000 -0.0000 47. (0.00009) RY*( 9) C 1 s( 31.36%)p 0.67( 20.95%)d 1.52( 47.70%) 48. (0.00004) RY*(10) C 1 s( 3.78%)p13.01( 49.24%)d12.42( 46.98%) 49. (0.00000) RY*(11) C 1 s( 9.32%)p 6.13( 57.15%)d 3.60( 33.53%) 50. (0.00001) RY*(12) C 1 s( 1.20%)p56.20( 67.56%)d25.98( 31.24%) 51. (0.00000) RY*(13) C 1 s( 97.75%)p 0.02( 2.07%)d 0.00( 0.18%) 52. (0.00001) RY*(14) C 1 s( 4.97%)p 0.58( 2.87%)d18.54( 92.16%) 53. (0.00001) RY*(15) C 1 s( 2.11%)p29.90( 63.18%)d16.42( 34.70%) 54. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 14.94%)d 5.69( 85.06%) 55. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 23.28%)d 3.30( 76.72%) 56. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 4.75%)d20.07( 95.25%) 57. (0.00000) RY*(19) C 1 s( 11.33%)p 7.15( 80.96%)d 0.68( 7.72%) 58. (0.00000) RY*(20) C 1 s( 1.21%)p 6.28( 7.58%)d75.49( 91.21%) 59. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 93.30%)d 0.07( 6.70%) 60. (0.00000) RY*(22) C 1 s( 0.12%)p 7.61( 0.95%)d99.99( 98.93%) 61. (0.00351) RY*( 1) C 2 s( 33.50%)p 1.73( 57.79%)d 0.26( 8.71%) 0.0000 -0.0109 0.5688 -0.1062 -0.0054 0.0273 -0.6460 0.0569 -0.0386 0.0221 0.3303 0.2125 -0.0196 -0.0000 -0.0000 -0.0000 -0.0000 -0.0584 -0.1602 -0.0000 -0.0000 -0.0000 -0.0000 0.0439 -0.2135 -0.0993 0.0256 62. (0.00333) RY*( 2) C 2 s( 0.00%)p 1.00( 92.40%)d 0.08( 7.60%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0304 0.9279 -0.2427 0.0568 0.0000 -0.0000 0.2238 0.1071 0.0661 0.1002 0.0000 0.0000 -0.0000 0.0000 63. (0.00271) RY*( 3) C 2 s( 12.18%)p 6.65( 81.02%)d 0.56( 6.80%) 0.0000 0.0037 0.3106 0.1591 0.0011 0.0159 -0.1246 0.1055 -0.0011 -0.0080 -0.8786 -0.0287 0.1019 0.0000 0.0000 0.0000 0.0000 -0.0429 0.0374 0.0000 0.0000 0.0000 0.0000 -0.0609 -0.2055 -0.1316 0.0395 64. (0.00090) RY*( 4) C 2 s( 40.76%)p 1.11( 45.20%)d 0.34( 14.04%) -0.0000 -0.0003 -0.3372 0.5421 -0.0035 -0.0220 -0.4266 -0.1343 0.2701 0.0083 -0.0450 0.4096 0.0927 -0.0000 -0.0000 -0.0000 -0.0000 0.0869 -0.0156 -0.0000 -0.0000 -0.0000 -0.0000 -0.2312 0.2624 0.0783 -0.0646 65. (0.00063) RY*( 5) C 2 s( 16.44%)p 3.35( 55.02%)d 1.74( 28.54%) 0.0000 -0.0033 0.2859 0.2872 0.0138 0.0253 0.4921 0.1772 -0.1152 0.0115 0.1559 0.4817 0.0791 -0.0000 -0.0000 -0.0000 -0.0000 -0.3538 0.0315 -0.0000 -0.0000 -0.0000 -0.0000 -0.1807 0.1131 -0.3212 0.1029 66. (0.00044) RY*( 6) C 2 s( 0.00%)p 1.00( 21.60%)d 3.63( 78.40%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0104 -0.1559 -0.4378 0.0024 -0.0000 0.0000 0.0008 -0.1530 -0.3691 0.7901 -0.0000 -0.0000 -0.0000 -0.0000 67. (0.00030) RY*( 7) C 2 s( 18.34%)p 2.72( 49.92%)d 1.73( 31.74%) 0.0000 0.0022 0.1672 0.3914 -0.0471 0.0104 -0.0294 -0.2476 0.2260 -0.0106 0.1781 -0.5128 0.3017 0.0000 0.0000 0.0000 0.0000 -0.4939 0.1868 0.0000 0.0000 0.0000 0.0000 0.1108 -0.0563 0.0618 -0.1389 68. (0.00021) RY*( 8) C 2 s( 31.52%)p 1.60( 50.51%)d 0.57( 17.98%) 0.0000 -0.0021 0.2667 0.4939 0.0122 0.0077 0.1801 0.0330 0.2052 0.0156 0.0826 -0.2074 -0.6159 0.0000 0.0000 0.0000 0.0000 0.3633 -0.1843 0.0000 0.0000 0.0000 0.0000 0.0905 -0.0652 -0.0020 0.0365 69. (0.00018) RY*( 9) C 2 s( 0.00%)p 1.00( 46.36%)d 1.16( 53.64%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0092 0.1650 0.6604 -0.0093 0.0000 -0.0000 -0.0975 -0.4032 0.3564 0.4872 0.0000 0.0000 0.0000 0.0000 70. (0.00009) RY*(10) C 2 s( 6.39%)p 5.52( 35.21%)d 9.15( 58.40%) 71. (0.00005) RY*(11) C 2 s( 4.40%)p11.34( 49.88%)d10.39( 45.72%) 72. (0.00004) RY*(12) C 2 s( 0.00%)p 1.00( 26.65%)d 2.75( 73.35%) 73. (0.00002) RY*(13) C 2 s( 9.42%)p 6.18( 58.18%)d 3.44( 32.40%) 74. (0.00000) RY*(14) C 2 s( 1.63%)p 8.22( 13.41%)d52.11( 84.96%) 75. (0.00000) RY*(15) C 2 s( 98.85%)p 0.00( 0.38%)d 0.01( 0.76%) 76. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 4.86%)d19.60( 95.14%) 77. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 19.49%)d 4.13( 80.51%) 78. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 88.77%)d 0.13( 11.23%) 79. (0.00000) RY*(19) C 2 s( 16.24%)p 4.66( 75.68%)d 0.50( 8.08%) 80. (0.00000) RY*(20) C 2 s( 7.64%)p 2.20( 16.85%)d 9.88( 75.50%) 81. (0.00000) RY*(21) C 2 s( 2.28%)p 3.46( 7.87%)d39.46( 89.85%) 82. (0.00000) RY*(22) C 2 s( 0.26%)p13.38( 3.49%)d99.99( 96.24%) 83. (0.00444) RY*( 1) C 3 s( 15.95%)p 4.92( 78.44%)d 0.35( 5.61%) 0.0000 -0.0119 0.3988 -0.0181 0.0010 -0.0121 0.6271 -0.0138 0.0167 -0.0233 -0.6122 -0.1017 0.0698 0.0000 0.0000 0.0000 0.0000 0.0312 -0.1800 -0.0000 -0.0000 -0.0000 0.0000 0.0592 -0.1292 -0.0504 0.0051 84. (0.00307) RY*( 2) C 3 s( 20.04%)p 3.56( 71.29%)d 0.43( 8.67%) 0.0000 -0.0009 0.4170 0.1628 0.0039 -0.0240 0.3812 -0.1108 -0.0003 -0.0049 0.7375 -0.0980 -0.0343 0.0000 0.0000 0.0000 0.0000 -0.0167 -0.0329 -0.0000 -0.0000 -0.0000 0.0000 -0.0612 -0.2269 -0.1619 0.0626 85. (0.00221) RY*( 3) C 3 s( 0.00%)p 1.00( 87.58%)d 0.14( 12.42%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0294 0.9172 -0.1609 0.0881 -0.0000 0.0000 -0.2327 -0.1590 -0.1821 0.1078 0.0000 -0.0000 0.0000 -0.0000 86. (0.00114) RY*( 4) C 3 s( 28.04%)p 1.74( 48.76%)d 0.83( 23.20%) 0.0000 0.0012 0.3757 -0.3731 -0.0067 -0.0186 -0.2400 -0.1167 0.1506 0.0126 -0.0033 0.6234 0.0682 -0.0000 0.0000 0.0000 -0.0000 -0.0942 0.0572 0.0000 0.0000 -0.0000 0.0000 0.2989 -0.3528 0.0664 -0.0398 87. (0.00095) RY*( 5) C 3 s( 63.90%)p 0.47( 30.24%)d 0.09( 5.86%) 0.0000 -0.0040 0.0519 0.7976 -0.0116 -0.0012 -0.0085 -0.1696 -0.2382 0.0058 -0.1459 0.4403 -0.0404 0.0000 -0.0000 -0.0000 0.0000 -0.1292 0.1889 -0.0000 -0.0000 0.0000 -0.0000 0.0465 0.0494 -0.0165 -0.0369 88. (0.00035) RY*( 6) C 3 s( 23.91%)p 2.79( 66.82%)d 0.39( 9.27%) 0.0000 -0.0049 0.4460 0.1936 0.0519 -0.0253 -0.5252 -0.3406 0.3393 -0.0128 -0.1655 -0.3566 0.0764 0.0000 0.0000 0.0000 0.0000 0.0977 -0.0240 -0.0000 -0.0000 -0.0000 0.0000 -0.1468 0.0645 -0.1990 0.1316 89. (0.00028) RY*( 7) C 3 s( 0.00%)p 1.00( 25.67%)d 2.90( 74.33%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0041 0.0478 0.5027 -0.0410 0.0000 -0.0000 0.3465 -0.1963 -0.0428 0.7634 -0.0000 0.0000 0.0000 -0.0000 90. (0.00015) RY*( 8) C 3 s( 0.00%)p 1.00( 30.03%)d 2.33( 69.97%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0085 0.0922 0.5399 -0.0155 0.0000 -0.0000 0.1569 0.2399 -0.6709 -0.4092 -0.0000 0.0000 0.0000 -0.0000 91. (0.00012) RY*( 9) C 3 s( 0.06%)p99.99( 75.36%)d99.99( 24.57%) 0.0000 0.0016 0.0050 0.0137 0.0208 -0.0124 -0.1025 0.1505 -0.2986 0.0129 0.0473 -0.1087 0.7854 -0.0000 -0.0000 -0.0000 -0.0000 -0.3432 -0.1345 0.0000 -0.0000 0.0000 -0.0000 0.2104 0.0357 -0.2141 0.1359 92. (0.00007) RY*(10) C 3 s( 15.28%)p 5.04( 76.97%)d 0.51( 7.75%) 93. (0.00004) RY*(11) C 3 s( 0.00%)p 1.00( 13.81%)d 6.24( 86.19%) 94. (0.00004) RY*(12) C 3 s( 1.15%)p22.37( 25.68%)d63.75( 73.17%) 95. (0.00002) RY*(13) C 3 s( 5.96%)p 2.15( 12.79%)d13.65( 81.26%) 96. (0.00002) RY*(14) C 3 s( 2.06%)p 9.92( 20.43%)d37.65( 77.51%) 97. (0.00000) RY*(15) C 3 s( 99.60%)p 0.00( 0.32%)d 0.00( 0.09%) 98. (0.00001) RY*(16) C 3 s( 0.00%)p 1.00( 3.69%)d26.07( 96.31%) 99. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 39.76%)d 1.52( 60.24%) 100. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 101. (0.00000) RY*(19) C 3 s( 12.65%)p 6.52( 82.39%)d 0.39( 4.96%) 102. (0.00000) RY*(20) C 3 s( 10.42%)p 0.52( 5.46%)d 8.07( 84.12%) 103. (0.00000) RY*(21) C 3 s( 0.77%)p 3.71( 2.86%)d99.99( 96.37%) 104. (0.00000) RY*(22) C 3 s( 0.09%)p28.91( 2.55%)d99.99( 97.37%) 105. (0.00307) RY*( 1) C 4 s( 36.97%)p 0.93( 34.54%)d 0.77( 28.49%) -0.0000 0.0256 0.6061 0.0089 -0.0405 -0.0643 -0.4913 0.0236 0.2438 0.0073 0.0048 -0.1937 -0.0483 0.0000 0.0000 0.0000 0.0000 0.0360 0.0110 0.0000 0.0000 0.0000 0.0000 0.4910 -0.1784 0.0962 -0.0365 106. (0.00251) RY*( 2) C 4 s( 9.33%)p 7.35( 68.55%)d 2.37( 22.12%) -0.0000 -0.0168 0.2832 0.1112 0.0207 -0.0059 0.7283 -0.1396 -0.0006 -0.0235 -0.3429 -0.1059 0.0793 0.0000 0.0000 0.0000 0.0000 -0.0607 0.2735 0.0000 0.0000 0.0000 0.0000 0.3170 0.0160 0.1887 -0.0797 107. (0.00173) RY*( 3) C 4 s( 0.00%)p 1.00( 12.39%)d 7.07( 87.61%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0227 0.2189 -0.1139 0.2500 0.0000 0.0000 0.6184 0.1831 -0.5913 0.3326 0.0000 0.0000 0.0000 0.0000 108. (0.00121) RY*( 4) C 4 s( 0.00%)p 1.00( 74.49%)d 0.34( 25.51%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0227 0.8513 -0.1114 0.0851 0.0000 0.0000 0.0842 -0.0756 0.4851 0.0836 0.0000 0.0000 0.0000 0.0000 109. (0.00119) RY*( 5) C 4 s( 20.27%)p 1.70( 34.38%)d 2.24( 45.35%) 0.0000 -0.0073 0.3605 -0.2694 -0.0103 -0.0380 0.0799 -0.3400 0.0112 0.0330 -0.0584 0.4567 -0.0847 0.0000 0.0000 0.0000 0.0000 0.5687 -0.2234 0.0000 0.0000 0.0000 0.0000 -0.2411 0.0246 0.1431 -0.0315 110. (0.00062) RY*( 6) C 4 s( 58.55%)p 0.28( 16.44%)d 0.43( 25.02%) -0.0000 0.0080 0.2415 0.7260 -0.0022 -0.0300 -0.0185 0.0929 0.1287 0.0125 0.2741 0.0311 0.2484 0.0000 0.0000 0.0000 0.0000 0.1793 0.2288 0.0000 0.0000 0.0000 0.0000 -0.3824 0.0792 0.1048 -0.0469 111. (0.00030) RY*( 7) C 4 s( 0.87%)p99.99( 89.62%)d10.91( 9.51%) 0.0000 -0.0122 0.0380 0.0822 -0.0188 0.0180 -0.2637 0.0624 0.0901 -0.0038 -0.7627 0.2083 0.4350 -0.0000 -0.0000 -0.0000 -0.0000 -0.1106 -0.0369 -0.0000 -0.0000 -0.0000 -0.0000 -0.1361 0.0891 -0.2042 0.1153 112. (0.00013) RY*( 8) C 4 s( 0.00%)p 1.00( 70.56%)d 0.42( 29.44%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0058 0.2103 0.7785 -0.2351 0.0000 0.0000 -0.1030 -0.3838 -0.2397 0.2811 0.0000 0.0000 0.0000 0.0000 113. (0.00007) RY*( 9) C 4 s( 23.73%)p 1.21( 28.82%)d 2.00( 47.45%) 114. (0.00005) RY*(10) C 4 s( 17.26%)p 2.94( 50.68%)d 1.86( 32.06%) 115. (0.00000) RY*(11) C 4 s( 1.09%)p70.28( 76.47%)d20.62( 22.44%) 116. (0.00000) RY*(12) C 4 s( 0.00%)p 1.00( 85.16%)d 0.17( 14.84%) 117. (0.00000) RY*(13) C 4 s( 2.97%)p18.29( 54.35%)d14.36( 42.67%) 118. (0.00000) RY*(14) C 4 s( 10.12%)p 2.04( 20.67%)d 6.84( 69.21%) 119. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 35.73%)d 1.80( 64.27%) 120. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 12.57%)d 6.96( 87.43%) 121. (0.00001) RY*(17) C 4 s( 6.22%)p14.69( 91.38%)d 0.39( 2.40%) 122. (0.00001) RY*(18) C 4 s( 7.52%)p 3.65( 27.46%)d 8.65( 65.03%) 123. (0.00000) RY*(19) C 4 s( 99.45%)p 0.00( 0.37%)d 0.00( 0.18%) 124. (0.00001) RY*(20) C 4 s( 3.78%)p 0.84( 3.18%)d24.64( 93.05%) 125. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 9.22%)d 9.84( 90.78%) 126. (0.00000) RY*(22) C 4 s( 1.44%)p 2.67( 3.85%)d65.65( 94.71%) 127. (0.00184) RY*( 1) O 5 s( 0.00%)p 1.00( 92.22%)d 0.08( 7.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0150 0.9550 -0.0812 0.0575 0.0000 0.0000 -0.2534 -0.0250 0.0990 0.0560 0.0000 0.0000 0.0000 0.0000 128. (0.00181) RY*( 2) O 5 s( 1.72%)p50.94( 87.60%)d 6.21( 10.68%) 0.0000 0.0032 0.1014 0.0831 0.0036 -0.0031 0.5019 -0.1463 0.0516 0.0145 0.7700 0.0812 0.0171 0.0000 0.0000 0.0000 0.0000 -0.0907 -0.0079 0.0000 0.0000 0.0000 0.0000 -0.2869 -0.0616 -0.1108 0.0120 129. (0.00034) RY*( 3) O 5 s( 49.46%)p 0.95( 46.85%)d 0.07( 3.69%) -0.0000 -0.0033 0.5542 -0.4328 0.0125 -0.0075 0.5695 0.1427 0.0489 -0.0179 -0.3274 -0.0938 -0.0713 0.0000 0.0000 0.0000 0.0000 0.1476 0.0140 0.0000 0.0000 0.0000 0.0000 0.0243 -0.0709 0.0958 0.0114 130. (0.00006) RY*( 4) O 5 s( 19.92%)p 1.66( 33.02%)d 2.36( 47.06%) 131. (0.00006) RY*( 5) O 5 s( 0.00%)p 1.00( 51.32%)d 0.95( 48.68%) 132. (0.00000) RY*( 6) O 5 s( 0.08%)p99.99( 98.92%)d12.73( 1.00%) 133. (0.00001) RY*( 7) O 5 s( 0.26%)p99.99( 98.14%)d 6.29( 1.61%) 134. (0.00000) RY*( 8) O 5 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.01%) 135. (0.00000) RY*( 9) O 5 s( 1.09%)p90.60( 98.48%)d 0.39( 0.43%) 136. (0.00001) RY*(10) O 5 s( 95.00%)p 0.04( 4.06%)d 0.01( 0.93%) 137. (0.00001) RY*(11) O 5 s( 5.76%)p16.08( 92.53%)d 0.30( 1.71%) 138. (0.00000) RY*(12) O 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 139. (0.00000) RY*(13) O 5 s( 4.07%)p 3.69( 14.99%)d19.90( 80.94%) 140. (0.00000) RY*(14) O 5 s( 0.03%)p23.95( 0.81%)d99.99( 99.16%) 141. (0.00000) RY*(15) O 5 s( 0.00%)p 1.00( 16.43%)d 5.09( 83.57%) 142. (0.00000) RY*(16) O 5 s( 0.00%)p 1.00( 6.57%)d14.22( 93.43%) 143. (0.00001) RY*(17) O 5 s( 0.00%)p 1.00( 32.25%)d 2.10( 67.75%) 144. (0.00000) RY*(18) O 5 s( 0.00%)p 1.00( 1.30%)d75.92( 98.70%) 145. (0.00000) RY*(19) O 5 s( 21.40%)p 0.93( 19.90%)d 2.74( 58.70%) 146. (0.00000) RY*(20) O 5 s( 0.87%)p 1.50( 1.30%)d99.99( 97.83%) 147. (0.00001) RY*(21) O 5 s( 0.07%)p46.89( 3.11%)d99.99( 96.82%) 148. (0.00000) RY*(22) O 5 s( 0.33%)p 1.40( 0.47%)d99.99( 99.20%) 149. (0.00161) RY*( 1) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 150. (0.00099) RY*( 2) H 6 s( 48.59%)p 1.06( 51.41%) 0.0027 0.6495 0.2532 0.7092 -0.1052 0.0000 151. (0.00075) RY*( 3) H 6 s( 67.24%)p 0.49( 32.76%) 0.0028 0.7502 -0.3310 -0.5411 0.1868 -0.0000 152. (0.00023) RY*( 4) H 6 s( 78.30%)p 0.28( 21.70%) -0.0106 0.1107 0.8779 -0.4382 -0.1580 0.0000 153. (0.00000) RY*( 5) H 6 s( 5.99%)p15.69( 94.01%) 154. (0.00165) RY*( 1) H 7 s( 99.15%)p 0.01( 0.85%) -0.0051 0.9957 0.0021 -0.0530 -0.0752 0.0075 155. (0.00016) RY*( 2) H 7 s( 41.72%)p 1.40( 58.28%) -0.0019 -0.0675 0.6424 -0.4237 -0.5452 0.3256 156. (0.00008) RY*( 3) H 7 s( 35.93%)p 1.78( 64.07%) 157. (0.00008) RY*( 4) H 7 s( 10.05%)p 8.95( 89.95%) 158. (0.00005) RY*( 5) H 7 s( 13.18%)p 6.59( 86.82%) 159. (0.00165) RY*( 1) H 8 s( 99.15%)p 0.01( 0.85%) -0.0051 0.9957 0.0021 -0.0530 -0.0752 -0.0075 160. (0.00016) RY*( 2) H 8 s( 41.72%)p 1.40( 58.28%) -0.0019 -0.0675 0.6424 -0.4237 -0.5452 -0.3256 161. (0.00008) RY*( 3) H 8 s( 35.93%)p 1.78( 64.07%) 162. (0.00008) RY*( 4) H 8 s( 10.05%)p 8.95( 89.95%) 163. (0.00005) RY*( 5) H 8 s( 13.18%)p 6.59( 86.82%) 164. (0.00164) RY*( 1) H 9 s( 98.97%)p 0.01( 1.03%) -0.0039 0.9948 0.0036 0.0973 0.0292 -0.0041 165. (0.00019) RY*( 2) H 9 s( 63.89%)p 0.57( 36.11%) 0.0005 -0.0494 0.7978 0.4374 0.0703 -0.4060 166. (0.00014) RY*( 3) H 9 s( 0.07%)p99.99( 99.93%) 0.0009 -0.0066 0.0254 -0.2262 0.9734 -0.0244 167. (0.00005) RY*( 4) H 9 s( 24.34%)p 3.11( 75.66%) 168. (0.00005) RY*( 5) H 9 s( 12.77%)p 6.83( 87.23%) 169. (0.00164) RY*( 1) H 10 s( 98.97%)p 0.01( 1.03%) -0.0039 0.9948 0.0036 0.0973 0.0292 0.0041 170. (0.00019) RY*( 2) H 10 s( 63.89%)p 0.57( 36.11%) 0.0005 -0.0494 0.7978 0.4374 0.0703 0.4060 171. (0.00014) RY*( 3) H 10 s( 0.07%)p99.99( 99.93%) 0.0009 -0.0066 0.0254 -0.2262 0.9734 0.0244 172. (0.00005) RY*( 4) H 10 s( 24.34%)p 3.11( 75.66%) 173. (0.00005) RY*( 5) H 10 s( 12.77%)p 6.83( 87.23%) 174. (0.00167) RY*( 1) H 11 s( 98.85%)p 0.01( 1.15%) -0.0040 0.9942 0.0035 -0.1036 -0.0268 0.0007 175. (0.00020) RY*( 2) H 11 s( 53.54%)p 0.87( 46.46%) 0.0001 -0.0487 0.7301 -0.3107 -0.5013 0.3417 176. (0.00014) RY*( 3) H 11 s( 7.57%)p12.21( 92.43%) -0.0013 -0.0299 0.2735 -0.4875 0.8129 0.1608 177. (0.00005) RY*( 4) H 11 s( 30.99%)p 2.23( 69.01%) 178. (0.00005) RY*( 5) H 11 s( 9.08%)p10.02( 90.92%) 179. (0.00167) RY*( 1) H 12 s( 98.85%)p 0.01( 1.15%) -0.0040 0.9942 0.0035 -0.1036 -0.0268 -0.0007 180. (0.00020) RY*( 2) H 12 s( 53.54%)p 0.87( 46.46%) 0.0001 -0.0487 0.7301 -0.3107 -0.5013 -0.3417 181. (0.00014) RY*( 3) H 12 s( 7.57%)p12.21( 92.43%) -0.0013 -0.0299 0.2735 -0.4875 0.8129 -0.1608 182. (0.00005) RY*( 4) H 12 s( 30.99%)p 2.23( 69.01%) 183. (0.00005) RY*( 5) H 12 s( 9.08%)p10.02( 90.92%) 184. (0.00154) RY*( 1)Br 13 s( 14.78%)p 3.40( 50.19%)d 2.37( 35.03%) 0.0000 -0.0000 0.0000 -0.0004 0.1010 0.3706 0.0159 -0.0001 -0.0000 0.0000 -0.0000 -0.0038 0.4302 0.3520 0.0022 0.0067 0.0002 0.0000 0.0000 -0.0018 0.4230 -0.1139 -0.0297 0.0066 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0642 -0.0454 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5798 0.0582 -0.0118 -0.0000 0.0235 -0.0615 0.0058 185. (0.00155) RY*( 2)Br 13 s( 0.00%)p 1.00( 43.41%)d 1.30( 56.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0045 0.6166 0.2311 0.0148 0.0155 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6794 -0.0742 -0.0227 -0.0000 -0.2760 -0.1483 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 186. (0.00098) RY*( 3)Br 13 s( 35.20%)p 1.28( 45.02%)d 0.56( 19.77%) 0.0000 -0.0000 -0.0000 -0.0079 -0.0177 0.5928 -0.0136 0.0007 0.0000 -0.0000 0.0000 0.0333 0.2437 0.1126 0.0062 -0.0040 0.0002 0.0000 -0.0000 -0.0282 -0.5441 -0.2825 0.0172 0.0104 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.2366 -0.1364 0.0022 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.2635 0.0305 0.0058 0.0000 -0.2277 -0.0285 0.0061 187. (0.00024) RY*( 4)Br 13 s( 0.00%)p 1.00( 23.23%)d 3.30( 76.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0087 0.1850 -0.4238 0.1317 0.0323 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1529 -0.2287 -0.0120 -0.0000 0.7248 -0.4079 -0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 188. (0.00021) RY*( 5)Br 13 s( 11.49%)p 3.75( 43.02%)d 3.96( 45.50%) -0.0000 0.0000 0.0000 0.0122 0.2741 0.1987 -0.0104 -0.0045 -0.0003 0.0000 -0.0000 -0.0474 -0.1832 -0.1121 0.0209 -0.0029 -0.0011 -0.0000 0.0000 0.0351 0.2553 -0.5601 -0.0091 0.0334 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5605 -0.0301 -0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3362 0.0458 0.0235 -0.0000 0.1437 0.0547 -0.0015 189. (0.00005) RY*( 6)Br 13 s( 5.47%)p 9.35( 51.12%)d 7.94( 43.42%) 190. (0.00002) RY*( 7)Br 13 s( 0.00%)p 1.00( 57.86%)d 0.73( 42.14%) 191. (0.00003) RY*( 8)Br 13 s( 31.88%)p 1.39( 44.46%)d 0.74( 23.66%) 192. (0.00000) RY*( 9)Br 13 s( 0.11%)p99.99( 99.80%)d 0.89( 0.10%) 193. (0.00000) RY*(10)Br 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 194. (0.00000) RY*(11)Br 13 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.01%) 195. (0.00000) RY*(12)Br 13 s( 13.02%)p 3.55( 46.17%)d 3.14( 40.82%) 196. (0.00000) RY*(13)Br 13 s( 0.81%)p99.99( 95.03%)d 5.15( 4.17%) 197. (0.00000) RY*(14)Br 13 s( 0.12%)p99.99( 99.71%)d 1.51( 0.18%) 198. (0.00000) RY*(15)Br 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 199. (0.00000) RY*(16)Br 13 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 200. (0.00000) RY*(17)Br 13 s( 0.00%)p 1.00( 71.32%)d 0.40( 28.68%) 201. (0.00000) RY*(18)Br 13 s( 0.00%)p 1.00( 90.05%)d 0.11( 9.95%) 202. (0.00000) RY*(19)Br 13 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 203. (0.00000) RY*(20)Br 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 204. (0.00000) RY*(21)Br 13 s( 75.46%)p 0.31( 23.05%)d 0.02( 1.49%) 205. (0.00000) RY*(22)Br 13 s( 1.44%)p 1.76( 2.52%)d66.84( 96.04%) 206. (0.00000) RY*(23)Br 13 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 207. (0.00000) RY*(24)Br 13 s( 98.76%)p 0.01( 0.67%)d 0.01( 0.56%) 208. (0.00000) RY*(25)Br 13 s( 0.00%)p 1.00( 3.90%)d24.62( 96.10%) 209. (0.00000) RY*(26)Br 13 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 210. (0.00000) RY*(27)Br 13 s( 0.76%)p99.99( 96.35%)d 3.78( 2.88%) 211. (0.00000) RY*(28)Br 13 s( 0.00%)p 1.00( 10.30%)d 8.71( 89.70%) 212. (0.00000) RY*(29)Br 13 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 213. (0.00000) RY*(30)Br 13 s( 0.51%)p99.55( 50.43%)d96.86( 49.07%) 214. (0.00000) RY*(31)Br 13 s( 1.00%)p 6.74( 6.71%)d92.75( 92.30%) 215. (0.00000) RY*(32)Br 13 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 216. (0.00000) RY*(33)Br 13 s( 8.77%)p 2.79( 24.45%)d 7.61( 66.78%) 217. (0.00000) RY*(34)Br 13 s( 0.31%)p69.93( 21.66%)d99.99( 78.03%) 218. (0.00000) RY*(35)Br 13 s( 0.01%)p 0.00( 0.01%)d 1.00( 99.99%) 219. (0.00171) RY*( 1) H 14 s( 95.98%)p 0.04( 4.02%) -0.0053 0.9797 -0.0007 0.1911 -0.0592 0.0133 220. (0.00021) RY*( 2) H 14 s( 60.90%)p 0.64( 39.10%) 0.0011 0.0399 0.7794 -0.0093 0.5553 -0.2873 221. (0.00013) RY*( 3) H 14 s( 22.27%)p 3.49( 77.73%) 0.0051 -0.1250 0.4550 0.4301 -0.7370 -0.2215 222. (0.00005) RY*( 4) H 14 s( 8.68%)p10.52( 91.32%) 223. (0.00005) RY*( 5) H 14 s( 12.20%)p 7.20( 87.80%) 224. (0.00171) RY*( 1) H 15 s( 95.98%)p 0.04( 4.02%) -0.0053 0.9797 -0.0007 0.1911 -0.0592 -0.0133 225. (0.00021) RY*( 2) H 15 s( 60.90%)p 0.64( 39.10%) 0.0011 0.0399 0.7794 -0.0093 0.5553 0.2873 226. (0.00013) RY*( 3) H 15 s( 22.27%)p 3.49( 77.73%) 0.0051 -0.1250 0.4550 0.4301 -0.7370 0.2215 227. (0.00005) RY*( 4) H 15 s( 8.68%)p10.52( 91.32%) 228. (0.00005) RY*( 5) H 15 s( 12.20%)p 7.20( 87.80%) 229. (0.01450) BD*( 1) C 1 - C 2 ( 49.65%) 0.7046* C 1 s( 33.19%)p 2.01( 66.68%)d 0.00( 0.13%) -0.0002 -0.5758 0.0120 -0.0126 -0.0008 -0.3056 0.0071 -0.0024 -0.0015 -0.7570 0.0082 0.0111 -0.0055 0.0000 -0.0000 0.0000 0.0000 -0.0199 -0.0019 0.0000 -0.0000 -0.0000 0.0000 0.0191 0.0047 0.0229 -0.0013 ( 50.35%) -0.7096* C 2 s( 27.88%)p 2.58( 72.02%)d 0.00( 0.10%) -0.0001 -0.5272 -0.0294 -0.0069 -0.0000 0.2553 0.0062 -0.0053 0.0003 0.8090 -0.0219 -0.0092 -0.0017 -0.0000 -0.0000 0.0000 -0.0000 -0.0201 0.0013 -0.0000 0.0000 -0.0000 -0.0000 0.0154 0.0044 0.0179 -0.0029 230. (0.02335) BD*( 1) C 1 -Br 13 ( 53.16%) 0.7291* C 1 s( 16.34%)p 5.10( 83.32%)d 0.02( 0.34%) -0.0001 -0.4029 0.0310 0.0119 0.0011 -0.6975 -0.0289 0.0172 0.0030 0.5873 -0.0001 -0.0251 -0.0046 -0.0000 0.0000 -0.0000 -0.0000 0.0450 -0.0054 -0.0000 0.0000 0.0000 -0.0000 -0.0095 0.0009 0.0341 -0.0070 ( 46.84%) -0.6844*Br 13 s( 11.33%)p 7.80( 88.38%)d 0.03( 0.29%) -0.0000 -0.0000 -0.0001 -0.3341 0.0417 -0.0033 -0.0000 0.0000 0.0000 0.0000 0.0001 0.7180 -0.0395 0.0044 0.0011 0.0004 -0.0000 -0.0000 -0.0001 -0.6047 0.0317 -0.0035 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0463 0.0004 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0059 -0.0003 -0.0004 -0.0000 0.0263 0.0006 0.0006 231. (0.01801) BD*( 1) C 1 - H 14 ( 39.27%) 0.6266* C 1 s( 25.30%)p 2.95( 74.57%)d 0.00( 0.12%) 0.0000 -0.5027 -0.0168 0.0014 0.0000 0.4553 -0.0052 0.0056 -0.0005 0.1976 -0.0113 0.0034 -0.0013 0.7064 0.0023 0.0135 0.0018 -0.0025 -0.0035 -0.0254 -0.0065 -0.0101 -0.0030 -0.0016 -0.0044 -0.0192 -0.0037 ( 60.73%) -0.7793* H 14 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0041 0.0002 -0.0072 -0.0059 -0.0151 232. (0.01801) BD*( 1) C 1 - H 15 ( 39.27%) 0.6266* C 1 s( 25.30%)p 2.95( 74.57%)d 0.00( 0.12%) 0.0000 -0.5027 -0.0168 0.0014 0.0000 0.4553 -0.0052 0.0056 -0.0005 0.1976 -0.0113 0.0034 -0.0013 -0.7064 -0.0023 -0.0135 -0.0018 -0.0025 -0.0035 0.0254 0.0065 0.0101 0.0030 -0.0016 -0.0044 -0.0192 -0.0037 ( 60.73%) -0.7793* H 15 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0041 0.0002 -0.0072 -0.0059 0.0151 233. (0.01388) BD*( 1) C 2 - C 3 ( 49.57%) 0.7040* C 2 s( 28.07%)p 2.56( 71.82%)d 0.00( 0.11%) -0.0001 -0.5296 -0.0147 0.0054 -0.0001 0.6456 0.0015 -0.0081 0.0007 -0.5488 0.0051 0.0085 0.0040 0.0000 0.0000 0.0000 -0.0000 0.0239 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0090 0.0016 0.0199 -0.0044 ( 50.43%) -0.7102* C 3 s( 28.06%)p 2.56( 71.87%)d 0.00( 0.07%) -0.0003 -0.5293 -0.0194 0.0009 0.0003 -0.6442 0.0058 0.0078 -0.0017 0.5509 -0.0062 -0.0076 -0.0041 -0.0000 0.0000 0.0000 -0.0000 0.0200 0.0028 -0.0000 0.0000 0.0000 0.0000 -0.0073 0.0009 0.0159 -0.0029 234. (0.01711) BD*( 1) C 2 - H 11 ( 39.59%) 0.6292* C 2 s( 22.10%)p 3.52( 77.79%)d 0.00( 0.10%) 0.0000 -0.4697 0.0197 0.0003 0.0001 -0.5075 0.0035 -0.0044 -0.0006 -0.1449 0.0003 -0.0004 0.0003 -0.7064 -0.0180 -0.0066 -0.0020 -0.0029 -0.0019 -0.0248 -0.0024 -0.0059 -0.0011 -0.0026 -0.0055 -0.0174 -0.0007 ( 60.41%) -0.7772* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0028 0.0001 0.0109 0.0023 0.0130 235. (0.01711) BD*( 1) C 2 - H 12 ( 39.59%) 0.6292* C 2 s( 22.10%)p 3.52( 77.79%)d 0.00( 0.10%) 0.0000 -0.4697 0.0197 0.0003 0.0001 -0.5075 0.0035 -0.0044 -0.0006 -0.1449 0.0003 -0.0004 0.0003 0.7064 0.0180 0.0066 0.0020 -0.0029 -0.0019 0.0248 0.0024 0.0059 0.0011 -0.0026 -0.0055 -0.0174 -0.0007 ( 60.41%) -0.7772* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0028 0.0001 0.0109 0.0023 -0.0130 236. (0.01481) BD*( 1) C 3 - C 4 ( 49.53%) 0.7038* C 3 s( 27.27%)p 2.66( 72.63%)d 0.00( 0.09%) -0.0001 -0.5217 -0.0242 -0.0005 -0.0001 -0.2639 -0.0131 0.0051 -0.0011 -0.8101 0.0143 0.0087 0.0019 -0.0000 0.0000 0.0000 -0.0000 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0165 0.0027 0.0185 -0.0050 ( 50.47%) -0.7104* C 4 s( 30.49%)p 2.28( 69.42%)d 0.00( 0.08%) -0.0002 -0.5519 0.0171 0.0054 -0.0004 0.2588 -0.0032 0.0052 0.0034 0.7918 0.0081 -0.0164 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0029 0.0000 0.0000 0.0000 0.0000 0.0182 0.0011 0.0099 0.0025 237. (0.01652) BD*( 1) C 3 - H 9 ( 39.74%) 0.6304* C 3 s( 22.40%)p 3.46( 77.51%)d 0.00( 0.09%) 0.0000 0.4729 -0.0194 0.0013 0.0001 -0.5063 0.0053 -0.0038 0.0001 -0.1388 -0.0041 0.0015 -0.0003 -0.7064 -0.0158 -0.0074 -0.0022 0.0023 0.0023 0.0237 0.0022 0.0074 -0.0002 0.0019 0.0057 0.0148 0.0014 ( 60.26%) -0.7762* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0028 0.0001 0.0113 0.0021 0.0135 238. (0.01652) BD*( 1) C 3 - H 10 ( 39.74%) 0.6304* C 3 s( 22.40%)p 3.46( 77.51%)d 0.00( 0.09%) 0.0000 0.4729 -0.0194 0.0013 0.0001 -0.5063 0.0053 -0.0038 0.0001 -0.1388 -0.0041 0.0015 -0.0003 0.7064 0.0158 0.0074 0.0022 0.0023 0.0023 -0.0237 -0.0022 -0.0074 0.0002 0.0019 0.0057 0.0148 0.0014 ( 60.26%) -0.7762* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0028 0.0001 0.0113 0.0021 -0.0135 239. (0.01221) BD*( 1) C 4 - O 5 ( 66.71%) 0.8168* C 4 s( 22.01%)p 3.54( 77.82%)d 0.01( 0.17%) -0.0000 0.4645 -0.0656 0.0045 -0.0014 -0.6878 0.0397 0.0099 0.0078 0.5498 -0.0334 -0.0059 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0284 -0.0160 0.0000 0.0000 0.0000 0.0000 0.0023 0.0141 -0.0194 -0.0077 ( 33.29%) -0.5770* O 5 s( 29.60%)p 2.37( 70.29%)d 0.00( 0.11%) 0.0000 0.5438 0.0172 -0.0014 -0.0001 0.7006 -0.0039 -0.0115 -0.0017 -0.4601 0.0087 0.0055 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0157 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0180 0.0013 -0.0226 0.0025 240. (0.02852) BD*( 1) C 4 - H 7 ( 41.66%) 0.6454* C 4 s( 23.97%)p 3.17( 75.94%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0264 -0.0013 -0.0002 -0.4751 -0.0049 -0.0014 -0.0002 -0.1849 0.0018 -0.0045 0.0000 -0.7065 -0.0142 -0.0071 -0.0025 -0.0063 -0.0011 -0.0240 -0.0023 -0.0051 -0.0024 -0.0051 -0.0017 -0.0155 -0.0028 ( 58.34%) -0.7638* H 7 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0043 0.0002 0.0103 0.0048 0.0143 241. (0.02852) BD*( 1) C 4 - H 8 ( 41.66%) 0.6454* C 4 s( 23.97%)p 3.17( 75.94%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0264 -0.0013 -0.0002 -0.4751 -0.0049 -0.0014 -0.0002 -0.1849 0.0018 -0.0045 0.0000 0.7065 0.0142 0.0071 0.0025 -0.0063 -0.0011 0.0240 0.0023 0.0051 0.0024 -0.0051 -0.0017 -0.0155 -0.0028 ( 58.34%) -0.7638* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0043 0.0002 0.0103 0.0048 -0.0143 242. (0.00494) BD*( 1) O 5 - H 6 ( 26.70%) 0.5167* O 5 s( 20.48%)p 3.88( 79.43%)d 0.00( 0.09%) 0.0002 -0.4524 -0.0025 -0.0097 -0.0001 -0.2165 -0.0168 0.0013 0.0033 -0.8637 0.0347 -0.0030 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0188 -0.0049 -0.0000 -0.0000 -0.0000 -0.0000 0.0101 0.0052 0.0192 -0.0006 ( 73.30%) -0.8562* H 6 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0009 -0.0017 0.0087 0.0337 -0.0000 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 90.0 71.2 90.0 67.9 3.3 -- -- -- 2. BD ( 1) C 1 -Br 13 90.0 319.3 90.0 321.7 2.5 -- -- -- 8. BD ( 1) C 3 - C 4 90.0 72.3 90.0 70.8 1.5 -- -- -- 9. BD ( 1) C 3 - H 9 143.4 194.4 144.4 195.7 1.2 -- -- -- 10. BD ( 1) C 3 - H 10 36.6 194.4 35.6 195.7 1.2 -- -- -- 11. BD ( 1) C 4 - O 5 90.0 144.4 90.0 141.1 3.3 90.0 326.8 2.4 12. BD ( 1) C 4 - H 7 36.1 17.8 35.3 21.3 2.2 -- -- -- 13. BD ( 1) C 4 - H 8 143.9 17.8 144.7 21.3 2.2 -- -- -- 14. BD ( 1) O 5 - H 6 90.0 73.4 90.0 74.6 1.2 -- -- -- 34. LP ( 1) O 5 -- -- 90.0 196.9 -- -- -- -- 35. LP ( 2) O 5 -- -- 0.0 0.0 -- -- -- -- 37. LP ( 2)Br 13 -- -- 0.0 0.0 -- -- -- -- 38. LP ( 3)Br 13 -- -- 90.0 231.2 -- -- -- -- 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 / 84. RY*( 2) C 3 1.48 1.54 0.043 1. BD ( 1) C 1 - C 2 /233. BD*( 1) C 2 - C 3 0.77 1.03 0.025 1. BD ( 1) C 1 - C 2 /236. BD*( 1) C 3 - C 4 1.69 1.03 0.037 2. BD ( 1) C 1 -Br 13 / 61. RY*( 1) C 2 0.87 1.35 0.031 2. BD ( 1) C 1 -Br 13 /233. BD*( 1) C 2 - C 3 2.39 0.95 0.043 3. BD ( 1) C 1 - H 14 / 62. RY*( 2) C 2 0.80 1.32 0.029 3. BD ( 1) C 1 - H 14 /230. BD*( 1) C 1 -Br 13 0.98 0.58 0.021 3. BD ( 1) C 1 - H 14 /234. BD*( 1) C 2 - H 11 2.57 0.92 0.044 4. BD ( 1) C 1 - H 15 / 62. RY*( 2) C 2 0.80 1.32 0.029 4. BD ( 1) C 1 - H 15 /230. BD*( 1) C 1 -Br 13 0.98 0.58 0.021 4. BD ( 1) C 1 - H 15 /235. BD*( 1) C 2 - H 12 2.57 0.92 0.044 5. BD ( 1) C 2 - C 3 / 41. RY*( 3) C 1 0.73 1.45 0.029 5. BD ( 1) C 2 - C 3 /106. RY*( 2) C 4 0.93 1.63 0.035 5. BD ( 1) C 2 - C 3 /229. BD*( 1) C 1 - C 2 0.76 0.99 0.025 5. BD ( 1) C 2 - C 3 /230. BD*( 1) C 1 -Br 13 4.16 0.66 0.047 5. BD ( 1) C 2 - C 3 /239. BD*( 1) C 4 - O 5 2.17 0.89 0.039 6. BD ( 1) C 2 - H 11 /231. BD*( 1) C 1 - H 14 3.01 0.89 0.046 6. BD ( 1) C 2 - H 11 /237. BD*( 1) C 3 - H 9 2.74 0.89 0.044 7. BD ( 1) C 2 - H 12 /232. BD*( 1) C 1 - H 15 3.01 0.89 0.046 7. BD ( 1) C 2 - H 12 /238. BD*( 1) C 3 - H 10 2.74 0.89 0.044 8. BD ( 1) C 3 - C 4 / 63. RY*( 3) C 2 1.19 1.47 0.037 8. BD ( 1) C 3 - C 4 /128. RY*( 2) O 5 0.95 1.53 0.034 8. BD ( 1) C 3 - C 4 /229. BD*( 1) C 1 - C 2 1.95 1.00 0.039 8. BD ( 1) C 3 - C 4 /233. BD*( 1) C 2 - C 3 0.69 1.00 0.023 8. BD ( 1) C 3 - C 4 /242. BD*( 1) O 5 - H 6 1.61 1.05 0.037 9. BD ( 1) C 3 - H 9 /234. BD*( 1) C 2 - H 11 2.73 0.88 0.044 9. BD ( 1) C 3 - H 9 /239. BD*( 1) C 4 - O 5 0.56 0.77 0.019 9. BD ( 1) C 3 - H 9 /240. BD*( 1) C 4 - H 7 2.51 0.86 0.042 10. BD ( 1) C 3 - H 10 /235. BD*( 1) C 2 - H 12 2.73 0.88 0.044 10. BD ( 1) C 3 - H 10 /239. BD*( 1) C 4 - O 5 0.56 0.77 0.019 10. BD ( 1) C 3 - H 10 /241. BD*( 1) C 4 - H 8 2.51 0.86 0.042 11. BD ( 1) C 4 - O 5 /233. BD*( 1) C 2 - C 3 1.52 1.19 0.038 12. BD ( 1) C 4 - H 7 / 83. RY*( 1) C 3 0.53 1.30 0.024 12. BD ( 1) C 4 - H 7 /127. RY*( 1) O 5 0.57 1.23 0.024 12. BD ( 1) C 4 - H 7 /237. BD*( 1) C 3 - H 9 2.61 0.90 0.043 13. BD ( 1) C 4 - H 8 / 83. RY*( 1) C 3 0.53 1.30 0.024 13. BD ( 1) C 4 - H 8 /127. RY*( 1) O 5 0.57 1.23 0.024 13. BD ( 1) C 4 - H 8 /238. BD*( 1) C 3 - H 10 2.61 0.90 0.043 14. BD ( 1) O 5 - H 6 / 83. RY*( 1) C 3 1.16 1.51 0.037 14. BD ( 1) O 5 - H 6 /106. RY*( 2) C 4 1.19 1.73 0.041 14. BD ( 1) O 5 - H 6 /236. BD*( 1) C 3 - C 4 1.83 1.10 0.040 15. CR ( 1) C 1 / 63. RY*( 3) C 2 0.65 10.95 0.075 15. CR ( 1) C 1 /230. BD*( 1) C 1 -Br 13 2.31 10.15 0.137 16. CR ( 1) C 2 / 39. RY*( 1) C 1 0.73 10.80 0.079 16. CR ( 1) C 2 / 83. RY*( 1) C 3 0.53 10.83 0.068 17. CR ( 1) C 3 /111. RY*( 7) C 4 0.82 11.89 0.088 18. CR ( 1) C 4 /239. BD*( 1) C 4 - O 5 1.38 10.37 0.107 19. CR ( 1) O 5 /105. RY*( 1) C 4 1.06 20.10 0.130 19. CR ( 1) O 5 /106. RY*( 2) C 4 0.72 19.94 0.107 19. CR ( 1) O 5 /152. RY*( 4) H 6 0.85 21.03 0.119 22. CR ( 3)Br 13 / 44. RY*( 6) C 1 0.55 12.30 0.074 34. LP ( 1) O 5 /105. RY*( 1) C 4 2.88 1.79 0.064 34. LP ( 1) O 5 /150. RY*( 2) H 6 1.20 2.13 0.045 34. LP ( 1) O 5 /236. BD*( 1) C 3 - C 4 1.01 1.00 0.028 34. LP ( 1) O 5 /240. BD*( 1) C 4 - H 7 0.67 0.99 0.023 34. LP ( 1) O 5 /241. BD*( 1) C 4 - H 8 0.67 0.99 0.023 35. LP ( 2) O 5 /107. RY*( 3) C 4 1.17 1.84 0.042 35. LP ( 2) O 5 /149. RY*( 1) H 6 2.05 1.96 0.057 35. LP ( 2) O 5 /240. BD*( 1) C 4 - H 7 6.33 0.67 0.058 35. LP ( 2) O 5 /241. BD*( 1) C 4 - H 8 6.33 0.67 0.058 36. LP ( 1)Br 13 / 44. RY*( 6) C 1 0.58 1.84 0.029 37. LP ( 2)Br 13 / 40. RY*( 2) C 1 0.78 0.98 0.025 37. LP ( 2)Br 13 /231. BD*( 1) C 1 - H 14 2.22 0.67 0.035 37. LP ( 2)Br 13 /232. BD*( 1) C 1 - H 15 2.22 0.67 0.035 38. LP ( 3)Br 13 /229. BD*( 1) C 1 - C 2 2.55 0.67 0.037 38. LP ( 3)Br 13 /231. BD*( 1) C 1 - H 14 0.66 0.68 0.019 38. LP ( 3)Br 13 /232. BD*( 1) C 1 - H 15 0.66 0.68 0.019 38. LP ( 3)Br 13 /233. BD*( 1) C 2 - C 3 0.86 0.67 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H9OBr) 1. BD ( 1) C 1 - C 2 1.99011 -0.65488 236(v),84(v),233(g) 2. BD ( 1) C 1 -Br 13 1.98724 -0.57760 233(v),61(v) 3. BD ( 1) C 1 - H 14 1.98743 -0.53882 234(v),230(g),62(v) 4. BD ( 1) C 1 - H 15 1.98743 -0.53882 235(v),230(g),62(v) 5. BD ( 1) C 2 - C 3 1.97012 -0.61425 230(v),239(v),106(v),229(g) 41(v) 6. BD ( 1) C 2 - H 11 1.97824 -0.50413 231(v),237(v) 7. BD ( 1) C 2 - H 12 1.97824 -0.50413 232(v),238(v) 8. BD ( 1) C 3 - C 4 1.98273 -0.62364 229(v),242(v),63(v),128(v) 233(g) 9. BD ( 1) C 3 - H 9 1.97818 -0.49955 234(v),240(v),239(v) 10. BD ( 1) C 3 - H 10 1.97818 -0.49955 235(v),241(v),239(v) 11. BD ( 1) C 4 - O 5 1.99435 -0.82207 233(v) 12. BD ( 1) C 4 - H 7 1.98736 -0.51621 237(v),127(v),83(v) 13. BD ( 1) C 4 - H 8 1.98736 -0.51621 238(v),127(v),83(v) 14. BD ( 1) O 5 - H 6 1.98869 -0.72226 236(v),106(v),83(r) 15. CR ( 1) C 1 1.99911 -10.10502 230(g),63(v) 16. CR ( 1) C 2 1.99924 -10.04414 39(v),83(v) 17. CR ( 1) C 3 1.99926 -10.03985 111(v) 18. CR ( 1) C 4 1.99921 -10.10248 239(g) 19. CR ( 1) O 5 1.99978 -18.93197 105(v),152(v),106(v) 20. CR ( 1)Br 13 2.00000 -481.60250 21. CR ( 2)Br 13 2.00000 -60.60132 22. CR ( 3)Br 13 1.99986 -11.40739 44(v) 23. CR ( 4)Br 13 2.00000 -56.06623 24. CR ( 5)Br 13 1.99995 -6.70549 25. CR ( 6)Br 13 2.00000 -56.06564 26. CR ( 7)Br 13 1.99996 -6.70390 27. CR ( 8)Br 13 2.00000 -56.06406 28. CR ( 9)Br 13 1.99999 -6.69977 29. CR ( 10)Br 13 1.99980 -2.61467 30. CR ( 11)Br 13 1.99997 -2.61065 31. CR ( 12)Br 13 1.99997 -2.60908 32. CR ( 13)Br 13 1.99995 -2.61479 33. CR ( 14)Br 13 1.99992 -2.60818 34. LP ( 1) O 5 1.98377 -0.62455 105(v),150(v),236(v),240(v) 241(v) 35. LP ( 2) O 5 1.96161 -0.30965 240(v),241(v),149(v),107(v) 36. LP ( 1)Br 13 1.99805 -0.94485 44(v) 37. LP ( 2)Br 13 1.98351 -0.28922 231(v),232(v),40(v) 38. LP ( 3)Br 13 1.98085 -0.29300 229(v),233(r),231(v),232(v) 39. RY*( 1) C 1 0.00371 0.76027 40. RY*( 2) C 1 0.00242 0.69042 41. RY*( 3) C 1 0.00195 0.83911 42. RY*( 4) C 1 0.00116 1.18256 43. RY*( 5) C 1 0.00067 0.62900 44. RY*( 6) C 1 0.00063 0.89307 45. RY*( 7) C 1 0.00034 1.24414 46. RY*( 8) C 1 0.00015 1.06044 47. RY*( 9) C 1 0.00009 1.02582 48. RY*( 10) C 1 0.00004 1.31396 49. RY*( 11) C 1 0.00000 2.09868 50. RY*( 12) C 1 0.00001 1.11440 51. RY*( 13) C 1 0.00000 22.94181 52. RY*( 14) C 1 0.00001 3.29799 53. RY*( 15) C 1 0.00001 1.02682 54. RY*( 16) C 1 0.00000 2.99057 55. RY*( 17) C 1 0.00000 1.02957 56. RY*( 18) C 1 0.00000 3.03457 57. RY*( 19) C 1 0.00000 2.63563 58. RY*( 20) C 1 0.00000 3.20393 59. RY*( 21) C 1 0.00000 2.97691 60. RY*( 22) C 1 0.00000 3.50486 61. RY*( 1) C 2 0.00351 0.77413 62. RY*( 2) C 2 0.00333 0.78067 63. RY*( 3) C 2 0.00271 0.84459 64. RY*( 4) C 2 0.00090 1.01429 65. RY*( 5) C 2 0.00063 0.79546 66. RY*( 6) C 2 0.00044 1.51027 67. RY*( 7) C 2 0.00030 1.50445 68. RY*( 8) C 2 0.00021 1.70189 69. RY*( 9) C 2 0.00018 1.96329 70. RY*( 10) C 2 0.00009 2.64173 71. RY*( 11) C 2 0.00005 1.23877 72. RY*( 12) C 2 0.00004 1.78125 73. RY*( 13) C 2 0.00002 1.07966 74. RY*( 14) C 2 0.00000 3.18351 75. RY*( 15) C 2 0.00000 22.92864 76. RY*( 16) C 2 0.00000 2.33084 77. RY*( 17) C 2 0.00000 1.82208 78. RY*( 18) C 2 0.00000 3.23627 79. RY*( 19) C 2 0.00000 2.34654 80. RY*( 20) C 2 0.00000 2.87917 81. RY*( 21) C 2 0.00000 1.67289 82. RY*( 22) C 2 0.00000 3.24545 83. RY*( 1) C 3 0.00444 0.78378 84. RY*( 2) C 3 0.00307 0.88350 85. RY*( 3) C 3 0.00221 0.83374 86. RY*( 4) C 3 0.00114 0.85451 87. RY*( 5) C 3 0.00095 0.99456 88. RY*( 6) C 3 0.00035 1.21697 89. RY*( 7) C 3 0.00028 1.77181 90. RY*( 8) C 3 0.00015 2.13999 91. RY*( 9) C 3 0.00012 3.16058 92. RY*( 10) C 3 0.00007 0.94968 93. RY*( 11) C 3 0.00004 3.24499 94. RY*( 12) C 3 0.00004 1.95373 95. RY*( 13) C 3 0.00002 1.39405 96. RY*( 14) C 3 0.00002 2.48739 97. RY*( 15) C 3 0.00000 23.15152 98. RY*( 16) C 3 0.00001 1.36017 99. RY*( 17) C 3 0.00000 0.82610 100. RY*( 18) C 3 0.00000 3.28420 101. RY*( 19) C 3 0.00000 2.11650 102. RY*( 20) C 3 0.00000 2.71659 103. RY*( 21) C 3 0.00000 1.98533 104. RY*( 22) C 3 0.00000 3.39072 105. RY*( 1) C 4 0.00307 1.16456 106. RY*( 2) C 4 0.00251 1.01166 107. RY*( 3) C 4 0.00173 1.52912 108. RY*( 4) C 4 0.00121 0.98472 109. RY*( 5) C 4 0.00119 0.99203 110. RY*( 6) C 4 0.00062 1.10017 111. RY*( 7) C 4 0.00030 1.84784 112. RY*( 8) C 4 0.00013 1.09852 113. RY*( 9) C 4 0.00007 1.18962 114. RY*( 10) C 4 0.00005 1.55441 115. RY*( 11) C 4 0.00000 0.58127 116. RY*( 12) C 4 0.00000 3.13614 117. RY*( 13) C 4 0.00000 1.26638 118. RY*( 14) C 4 0.00000 2.59946 119. RY*( 15) C 4 0.00000 1.74059 120. RY*( 16) C 4 0.00000 1.74011 121. RY*( 17) C 4 0.00001 2.56765 122. RY*( 18) C 4 0.00001 1.74015 123. RY*( 19) C 4 0.00000 23.07372 124. RY*( 20) C 4 0.00001 3.26370 125. RY*( 21) C 4 0.00000 2.83387 126. RY*( 22) C 4 0.00000 3.07507 127. RY*( 1) O 5 0.00184 0.71313 128. RY*( 2) O 5 0.00181 0.90223 129. RY*( 3) O 5 0.00034 0.67813 130. RY*( 4) O 5 0.00006 1.75413 131. RY*( 5) O 5 0.00006 1.40411 132. RY*( 6) O 5 0.00000 4.97969 133. RY*( 7) O 5 0.00001 1.12128 134. RY*( 8) O 5 0.00000 49.39172 135. RY*( 9) O 5 0.00000 5.31940 136. RY*( 10) O 5 0.00001 1.95334 137. RY*( 11) O 5 0.00001 0.88761 138. RY*( 12) O 5 0.00000 4.95515 139. RY*( 13) O 5 0.00000 2.01659 140. RY*( 14) O 5 0.00000 7.09331 141. RY*( 15) O 5 0.00000 1.75187 142. RY*( 16) O 5 0.00000 6.54013 143. RY*( 17) O 5 0.00001 1.82963 144. RY*( 18) O 5 0.00000 6.74374 145. RY*( 19) O 5 0.00000 1.91839 146. RY*( 20) O 5 0.00000 6.97475 147. RY*( 21) O 5 0.00001 2.10484 148. RY*( 22) O 5 0.00000 6.80945 149. RY*( 1) H 6 0.00161 1.65094 150. RY*( 2) H 6 0.00099 1.50861 151. RY*( 3) H 6 0.00075 0.92458 152. RY*( 4) H 6 0.00023 2.09560 153. RY*( 5) H 6 0.00000 2.63316 154. RY*( 1) H 7 0.00165 0.65369 155. RY*( 2) H 7 0.00016 2.03085 156. RY*( 3) H 7 0.00008 2.19002 157. RY*( 4) H 7 0.00008 2.35455 158. RY*( 5) H 7 0.00005 2.58624 159. RY*( 1) H 8 0.00165 0.65369 160. RY*( 2) H 8 0.00016 2.03085 161. RY*( 3) H 8 0.00008 2.19002 162. RY*( 4) H 8 0.00008 2.35455 163. RY*( 5) H 8 0.00005 2.58624 164. RY*( 1) H 9 0.00164 0.81761 165. RY*( 2) H 9 0.00019 2.03813 166. RY*( 3) H 9 0.00014 2.20059 167. RY*( 4) H 9 0.00005 2.52008 168. RY*( 5) H 9 0.00005 2.47397 169. RY*( 1) H 10 0.00164 0.81761 170. RY*( 2) H 10 0.00019 2.03813 171. RY*( 3) H 10 0.00014 2.20059 172. RY*( 4) H 10 0.00005 2.52008 173. RY*( 5) H 10 0.00005 2.47397 174. RY*( 1) H 11 0.00167 0.81343 175. RY*( 2) H 11 0.00020 2.04192 176. RY*( 3) H 11 0.00014 2.14628 177. RY*( 4) H 11 0.00005 2.49062 178. RY*( 5) H 11 0.00005 2.52079 179. RY*( 1) H 12 0.00167 0.81343 180. RY*( 2) H 12 0.00020 2.04192 181. RY*( 3) H 12 0.00014 2.14628 182. RY*( 4) H 12 0.00005 2.49062 183. RY*( 5) H 12 0.00005 2.52079 184. RY*( 1)Br 13 0.00154 0.56520 185. RY*( 2)Br 13 0.00155 0.61008 186. RY*( 3)Br 13 0.00098 0.46810 187. RY*( 4)Br 13 0.00024 0.41567 188. RY*( 5)Br 13 0.00021 0.57765 189. RY*( 6)Br 13 0.00005 0.70358 190. RY*( 7)Br 13 0.00002 0.94691 191. RY*( 8)Br 13 0.00003 0.81571 192. RY*( 9)Br 13 0.00000 11.08858 193. RY*( 10)Br 13 0.00000 284.66662 194. RY*( 11)Br 13 0.00000 97.09950 195. RY*( 12)Br 13 0.00000 0.55455 196. RY*( 13)Br 13 0.00000 3.57142 197. RY*( 14)Br 13 0.00000 11.17479 198. RY*( 15)Br 13 0.00000 284.67127 199. RY*( 16)Br 13 0.00000 963.53462 200. RY*( 17)Br 13 0.00000 0.44553 201. RY*( 18)Br 13 0.00000 3.20824 202. RY*( 19)Br 13 0.00000 11.15733 203. RY*( 20)Br 13 0.00000 284.64717 204. RY*( 21)Br 13 0.00000 1.06502 205. RY*( 22)Br 13 0.00000 1.99424 206. RY*( 23)Br 13 0.00000 6.05241 207. RY*( 24)Br 13 0.00000 14.27080 208. RY*( 25)Br 13 0.00000 1.96549 209. RY*( 26)Br 13 0.00000 5.98896 210. RY*( 27)Br 13 0.00000 3.51256 211. RY*( 28)Br 13 0.00000 1.77431 212. RY*( 29)Br 13 0.00000 6.01282 213. RY*( 30)Br 13 0.00000 0.73627 214. RY*( 31)Br 13 0.00000 1.88040 215. RY*( 32)Br 13 0.00000 6.03284 216. RY*( 33)Br 13 0.00000 0.80782 217. RY*( 34)Br 13 0.00000 1.58651 218. RY*( 35)Br 13 0.00000 6.05100 219. RY*( 1) H 14 0.00171 0.69517 220. RY*( 2) H 14 0.00021 2.16915 221. RY*( 3) H 14 0.00013 1.99387 222. RY*( 4) H 14 0.00005 2.34188 223. RY*( 5) H 14 0.00005 2.40801 224. RY*( 1) H 15 0.00171 0.69517 225. RY*( 2) H 15 0.00021 2.16915 226. RY*( 3) H 15 0.00013 1.99387 227. RY*( 4) H 15 0.00005 2.34188 228. RY*( 5) H 15 0.00005 2.40801 229. BD*( 1) C 1 - C 2 0.01450 0.37308 230. BD*( 1) C 1 -Br 13 0.02335 0.04522 231. BD*( 1) C 1 - H 14 0.01801 0.38567 232. BD*( 1) C 1 - H 15 0.01801 0.38567 233. BD*( 1) C 2 - C 3 0.01388 0.37232 234. BD*( 1) C 2 - H 11 0.01711 0.38494 235. BD*( 1) C 2 - H 12 0.01711 0.38494 236. BD*( 1) C 3 - C 4 0.01481 0.37990 237. BD*( 1) C 3 - H 9 0.01652 0.38876 238. BD*( 1) C 3 - H 10 0.01652 0.38876 239. BD*( 1) C 4 - O 5 0.01221 0.27172 240. BD*( 1) C 4 - H 7 0.02852 0.36449 241. BD*( 1) C 4 - H 8 0.02852 0.36449 242. BD*( 1) O 5 - H 6 0.00494 0.42506 ------------------------------- Total Lewis 75.67941 ( 99.5782%) Valence non-Lewis 0.24401 ( 0.3211%) Rydberg non-Lewis 0.07657 ( 0.1008%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C4H9Br1O1\ESSELMAN\11-Sep -2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C4H9OBr \\0,1\C\C,1,1.515966061\C,2,1.534190143,1,111.106706\C,3,1.519802626,2 ,112.2363747,1,180.,0\O,4,1.427556475,3,107.9031343,2,180.,0\H,5,0.962 615706,4,109.055647,3,180.,0\H,4,1.097666596,3,110.0018769,2,-59.34294 323,0\H,4,1.097666596,3,110.0018769,2,59.34294323,0\H,3,1.094381205,2, 110.3253025,1,-58.8751761,0\H,3,1.094381205,2,110.3253025,1,58.8751761 ,0\H,2,1.093526171,1,109.3529212,3,121.6939868,0\H,2,1.093526171,1,109 .3529212,3,-121.6939868,0\Br,1,1.98715101,2,111.9016927,3,180.,0\H,1,1 .086995315,2,112.5535517,3,62.21964228,0\H,1,1.086995315,2,112.5535517 ,3,-62.21964228,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2807.289110 9\RMSD=6.928e-09\Dipole=0.3121133,0.,0.8419599\Quadrupole=-6.018164,0. 5103142,5.5078498,0.,-1.8492152,0.\PG=CS [SG(C4H1Br1O1),X(H8)]\\@ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 3 minutes 25.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.2 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 11 07:22:13 2025.