Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/115929/Gau-11486.inp" -scrdir="/scratch/webmo-13362/115929/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11487. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 28-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------------------- C8H7OBr 4'-bromoacetophenone ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 Br 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51497 B2 1.49839 B3 1.39729 B4 1.38965 B5 1.38773 B6 1.39095 B7 1.39894 B8 1.08238 B9 1.08168 B10 1.9131 B11 1.08149 B12 1.08223 B13 1.21567 B14 1.0876 B15 1.09313 B16 1.09313 A1 119.02191 A2 122.72338 A3 120.89695 A4 119.04295 A5 121.27802 A6 118.75977 A7 118.42362 A8 120.64932 A9 119.39824 A10 120.37946 A11 120.5545 A12 120.41723 A13 108.69406 A14 110.96238 A15 110.96238 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -59.69704 D14 59.69704 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 1.514973 3 6 0 1.310246 0.000000 2.241909 4 6 0 2.541054 0.000000 1.580442 5 6 0 3.734109 0.000000 2.293011 6 6 0 3.690389 0.000000 3.680048 7 6 0 2.479436 0.000000 4.364409 8 6 0 1.297914 0.000000 3.640793 9 1 0 0.341508 0.000000 4.147580 10 1 0 2.463658 0.000000 5.445978 11 35 0 5.328012 0.000000 4.669062 12 1 0 4.683869 0.000000 1.775742 13 1 0 2.584482 0.000000 0.499086 14 8 0 -1.046803 0.000000 2.133086 15 1 0 -1.030225 0.000000 -0.348593 16 1 0 0.515058 0.881312 -0.391073 17 1 0 0.515058 -0.881312 -0.391073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514973 0.000000 3 C 2.596710 1.498392 0.000000 4 C 2.992449 2.541897 1.397293 0.000000 5 C 4.381948 3.814304 2.424402 1.389653 0.000000 6 C 5.211691 4.278612 2.780886 2.393599 1.387726 7 C 5.019529 3.777153 2.423223 2.784648 2.421754 8 C 3.865224 2.490721 1.398938 2.406334 2.784163 9 H 4.161616 2.654665 2.137763 3.380562 3.866415 10 H 5.977315 4.639225 3.405352 3.866311 3.399302 11 Br 7.084339 6.191606 4.693987 4.160133 2.861144 12 H 5.009181 4.691122 3.405679 2.151697 1.081485 13 H 2.632230 2.776972 2.158961 1.082228 2.130683 14 O 2.376100 1.215672 2.359559 3.630169 4.783586 15 H 1.087603 2.129376 3.491204 4.058967 5.447655 16 H 1.093130 2.162176 2.888188 2.961121 4.282908 17 H 1.093130 2.162176 2.888188 2.961121 4.282908 6 7 8 9 10 6 C 0.000000 7 C 1.390955 0.000000 8 C 2.392797 1.385502 0.000000 9 H 3.381359 2.148895 1.082379 0.000000 10 H 2.150204 1.081685 2.148873 2.487842 0.000000 11 Br 1.913102 2.864821 4.159210 5.013697 2.967848 12 H 2.147879 3.400105 3.865631 4.947899 4.289518 13 H 3.367722 3.866749 3.394934 4.282807 4.948368 14 O 4.983380 4.172908 2.787629 2.446548 4.826862 15 H 6.205977 5.876232 4.619029 4.700769 6.766408 16 H 5.237696 5.220162 4.200657 4.626684 6.216504 17 H 5.237696 5.220162 4.200657 4.626684 6.216504 11 12 13 14 15 11 Br 0.000000 12 H 2.964156 0.000000 13 H 4.991559 2.457087 0.000000 14 O 6.860717 5.741802 3.981982 0.000000 15 H 8.099632 6.096201 3.712771 2.481734 0.000000 16 H 7.038906 4.780249 2.419010 3.096368 1.779443 17 H 7.038906 4.780249 2.419010 3.096368 1.779443 16 17 16 H 0.000000 17 H 1.762624 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.096859 -4.085778 0.000000 2 6 0 0.177003 -3.265766 0.000000 3 6 0 0.079048 -1.770579 0.000000 4 6 0 -1.143347 -1.093690 0.000000 5 6 0 -1.189952 0.295181 0.000000 6 6 0 0.000000 1.009183 0.000000 7 6 0 1.230897 0.361381 0.000000 8 6 0 1.261971 -1.023772 0.000000 9 1 0 2.205777 -1.553654 0.000000 10 1 0 2.148873 0.933537 0.000000 11 35 0 -0.054789 2.921500 0.000000 12 1 0 -2.138974 0.813802 0.000000 13 1 0 -2.076109 -1.642481 0.000000 14 8 0 1.263346 -3.811401 0.000000 15 1 0 -0.832341 -5.140724 0.000000 16 1 0 -1.704478 -3.864369 0.881312 17 1 0 -1.704478 -3.864369 -0.881312 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6993754 0.3686188 0.3359143 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+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 **** 8 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 **** 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 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 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 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 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 686.1162512431 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 338 RedAO= T EigKep= 2.28D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 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") (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") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (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) = -2958.55036401 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (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 -- -482.83070 -62.48492 -56.30477 -56.30089 -56.30073 Alpha occ. eigenvalues -- -19.12119 -10.27374 -10.25225 -10.20706 -10.20420 Alpha occ. eigenvalues -- -10.20285 -10.20251 -10.19972 -10.18354 -8.70339 Alpha occ. eigenvalues -- -6.53448 -6.52204 -6.52158 -2.64486 -2.64124 Alpha occ. eigenvalues -- -2.64095 -2.63100 -2.63098 -1.05572 -0.89884 Alpha occ. eigenvalues -- -0.82900 -0.78282 -0.77061 -0.73864 -0.64185 Alpha occ. eigenvalues -- -0.63605 -0.57667 -0.51820 -0.49703 -0.47654 Alpha occ. eigenvalues -- -0.46446 -0.45982 -0.45431 -0.43660 -0.41038 Alpha occ. eigenvalues -- -0.40635 -0.38072 -0.37758 -0.37559 -0.32911 Alpha occ. eigenvalues -- -0.30521 -0.28626 -0.26813 -0.26455 Alpha virt. eigenvalues -- -0.07925 -0.04102 -0.02667 -0.00647 0.00705 Alpha virt. eigenvalues -- 0.00849 0.01927 0.03480 0.03564 0.03804 Alpha virt. eigenvalues -- 0.04528 0.05404 0.05795 0.06526 0.07290 Alpha virt. eigenvalues -- 0.07586 0.08281 0.08634 0.09408 0.10906 Alpha virt. eigenvalues -- 0.11029 0.11346 0.12972 0.13065 0.13318 Alpha virt. eigenvalues -- 0.13912 0.14173 0.15082 0.15502 0.15712 Alpha virt. eigenvalues -- 0.16972 0.17954 0.18263 0.18300 0.19147 Alpha virt. eigenvalues -- 0.19903 0.19966 0.20535 0.21102 0.21886 Alpha virt. eigenvalues -- 0.22598 0.23021 0.23283 0.24170 0.24244 Alpha virt. eigenvalues -- 0.26046 0.26685 0.27076 0.27873 0.28514 Alpha virt. eigenvalues -- 0.29508 0.29550 0.31349 0.31970 0.32655 Alpha virt. eigenvalues -- 0.32799 0.35019 0.35336 0.37327 0.38348 Alpha virt. eigenvalues -- 0.39635 0.40767 0.41299 0.41677 0.43816 Alpha virt. eigenvalues -- 0.45389 0.45804 0.47910 0.48337 0.49993 Alpha virt. eigenvalues -- 0.50164 0.51503 0.51540 0.53254 0.53289 Alpha virt. eigenvalues -- 0.54381 0.54425 0.56567 0.57123 0.58511 Alpha virt. eigenvalues -- 0.59203 0.60419 0.60900 0.61320 0.62027 Alpha virt. eigenvalues -- 0.62460 0.64231 0.64982 0.66628 0.67725 Alpha virt. eigenvalues -- 0.67902 0.68531 0.69301 0.70770 0.71779 Alpha virt. eigenvalues -- 0.74345 0.74823 0.75423 0.77078 0.77284 Alpha virt. eigenvalues -- 0.78081 0.79717 0.81170 0.81301 0.83221 Alpha virt. eigenvalues -- 0.84014 0.84269 0.85094 0.88994 0.89334 Alpha virt. eigenvalues -- 0.89852 0.96482 0.97920 0.98475 1.00008 Alpha virt. eigenvalues -- 1.02233 1.04146 1.05414 1.09052 1.10481 Alpha virt. eigenvalues -- 1.11097 1.13597 1.14310 1.14686 1.14942 Alpha virt. eigenvalues -- 1.15919 1.19560 1.19985 1.23107 1.23751 Alpha virt. eigenvalues -- 1.26723 1.28578 1.28769 1.29273 1.30985 Alpha virt. eigenvalues -- 1.32171 1.32524 1.32630 1.34838 1.39557 Alpha virt. eigenvalues -- 1.43791 1.45225 1.48460 1.50422 1.51989 Alpha virt. eigenvalues -- 1.54680 1.58185 1.59867 1.63406 1.67726 Alpha virt. eigenvalues -- 1.69524 1.70623 1.71942 1.74820 1.75959 Alpha virt. eigenvalues -- 1.77700 1.81255 1.81515 1.84070 1.87424 Alpha virt. eigenvalues -- 1.87578 1.93209 1.95875 1.96206 1.97318 Alpha virt. eigenvalues -- 1.99869 2.00881 2.09526 2.10080 2.14310 Alpha virt. eigenvalues -- 2.18658 2.22154 2.23078 2.25689 2.26680 Alpha virt. eigenvalues -- 2.33200 2.34314 2.36777 2.37003 2.43596 Alpha virt. eigenvalues -- 2.48391 2.52311 2.56789 2.60673 2.62083 Alpha virt. eigenvalues -- 2.63933 2.64411 2.71179 2.73043 2.73817 Alpha virt. eigenvalues -- 2.76497 2.77462 2.78471 2.79185 2.82662 Alpha virt. eigenvalues -- 2.85647 2.88194 2.91836 2.94377 2.99149 Alpha virt. eigenvalues -- 3.04171 3.04582 3.07929 3.09467 3.10012 Alpha virt. eigenvalues -- 3.11885 3.16405 3.18412 3.19344 3.25551 Alpha virt. eigenvalues -- 3.26553 3.28924 3.30766 3.33125 3.33540 Alpha virt. eigenvalues -- 3.35329 3.36579 3.37727 3.41396 3.42178 Alpha virt. eigenvalues -- 3.45679 3.45968 3.46485 3.51944 3.53223 Alpha virt. eigenvalues -- 3.54359 3.55367 3.56812 3.57877 3.59774 Alpha virt. eigenvalues -- 3.60081 3.61900 3.63656 3.66142 3.67348 Alpha virt. eigenvalues -- 3.71824 3.75719 3.75879 3.80490 3.82575 Alpha virt. eigenvalues -- 3.87246 3.89364 3.91128 3.93851 3.97403 Alpha virt. eigenvalues -- 4.03512 4.07649 4.09667 4.14769 4.18704 Alpha virt. eigenvalues -- 4.29147 4.36548 4.48356 4.51333 4.64752 Alpha virt. eigenvalues -- 4.80429 4.86962 5.07333 5.26178 5.39122 Alpha virt. eigenvalues -- 6.04558 6.18313 6.23298 6.23416 6.39744 Alpha virt. eigenvalues -- 6.41674 6.80971 6.86970 6.97614 7.04617 Alpha virt. eigenvalues -- 7.24283 7.29138 7.55333 7.68783 7.85704 Alpha virt. eigenvalues -- 23.62462 23.92694 23.98445 23.99748 24.06149 Alpha virt. eigenvalues -- 24.10403 24.14230 24.17971 48.10648 50.04531 Alpha virt. eigenvalues -- 289.76121 289.89836 290.088091020.94647 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.83070 -62.48492 -56.30477 -56.30089 -56.30073 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00002 -0.00001 0.00000 -0.00003 7 3PX 0.00000 -0.00001 0.00001 0.00000 0.00000 8 3PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00001 0.00015 -0.00006 0.00000 0.00062 11 4PX 0.00000 0.00003 -0.00009 0.00000 0.00023 12 4PY 0.00001 0.00016 0.00004 0.00000 0.00026 13 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 14 5S 0.00002 0.00028 0.00140 0.00000 -0.00017 15 5PX 0.00000 -0.00004 0.00005 0.00000 -0.00010 16 5PY 0.00001 0.00010 0.00040 0.00000 0.00023 17 5PZ 0.00000 0.00000 0.00000 0.00007 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00001 -0.00001 0.00000 0.00001 24 7D+1 0.00000 0.00000 0.00000 0.00001 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.00003 0.00000 0.00001 27 7D-2 0.00000 0.00002 -0.00001 0.00000 0.00003 28 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 -0.00005 0.00003 0.00000 0.00001 34 3PX 0.00000 0.00002 0.00001 0.00000 0.00003 35 3PY 0.00000 -0.00003 -0.00006 0.00000 0.00001 36 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 37 4S -0.00001 -0.00019 -0.00092 0.00000 0.00027 38 4PX 0.00001 0.00018 0.00003 0.00000 0.00094 39 4PY 0.00000 0.00005 -0.00083 0.00000 0.00003 40 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 41 5S 0.00028 0.00412 -0.01155 0.00000 -0.00306 42 5PX 0.00002 0.00035 0.00059 0.00000 -0.00172 43 5PY 0.00006 0.00083 -0.00214 0.00000 -0.00115 44 5PZ 0.00000 0.00000 0.00000 -0.00025 0.00000 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 -0.00004 0.00004 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00001 0.00000 53 7D+2 0.00000 -0.00002 0.00011 0.00000 -0.00001 54 7D-2 0.00000 0.00000 0.00003 0.00000 -0.00002 55 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 58 2PY 0.00000 -0.00001 0.00002 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00005 0.00006 0.00000 0.00001 61 3PX 0.00000 -0.00001 0.00001 0.00000 -0.00009 62 3PY 0.00001 0.00007 -0.00007 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 64 4S -0.00014 -0.00192 -0.00002 0.00000 0.00001 65 4PX -0.00001 -0.00008 0.00019 0.00000 -0.00219 66 4PY -0.00007 -0.00094 -0.00123 0.00000 -0.00009 67 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 68 5S -0.00044 -0.00623 -0.00254 0.00000 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15 H 0.434061 -0.038221 -0.010662 -0.005767 0.001111 -0.000770 16 H 0.387269 -0.020046 -0.008051 -0.016168 0.013216 -0.001066 17 H 0.387269 -0.020046 -0.008051 -0.016168 0.013216 -0.001066 7 8 9 10 11 12 1 C -0.059358 -0.060118 0.005174 0.000283 0.000546 0.002138 2 C 0.656657 -0.691830 -0.002892 -0.003195 -0.002224 -0.009220 3 C -0.280003 0.152347 -0.083199 0.027934 0.049374 0.035110 4 C -0.798717 -0.592855 0.002871 -0.008155 0.039010 -0.003420 5 C 0.071936 -0.793103 -0.003052 -0.001844 0.127775 0.407652 6 C -0.143550 0.376314 0.030824 -0.093246 -0.228841 -0.085618 7 C 7.764705 -1.149674 -0.079248 0.448217 0.113303 -0.013360 8 C -1.149674 7.964321 0.468882 -0.031208 0.031583 0.005436 9 H -0.079248 0.468882 0.524012 -0.005123 -0.000406 0.000055 10 H 0.448217 -0.031208 -0.005123 0.551834 -0.005193 0.000014 11 Br 0.113303 0.031583 -0.000406 -0.005193 34.927745 -0.004782 12 H -0.013360 0.005436 0.000055 0.000014 -0.004782 0.554399 13 H 0.000277 0.015224 -0.000362 0.000087 -0.000362 -0.005347 14 O 0.022751 0.169650 0.008348 0.000300 0.000107 0.000033 15 H 0.002123 -0.001673 -0.000022 0.000000 -0.000005 -0.000001 16 H 0.000526 0.009425 0.000003 -0.000001 -0.000003 -0.000008 17 H 0.000526 0.009425 0.000003 -0.000001 -0.000003 -0.000008 13 14 15 16 17 1 C -0.015766 -0.009576 0.434061 0.387269 0.387269 2 C 0.020145 0.266154 -0.038221 -0.020046 -0.020046 3 C -0.097724 -0.114830 -0.010662 -0.008051 -0.008051 4 C 0.392950 -0.169015 -0.005767 -0.016168 -0.016168 5 C -0.011986 -0.009054 0.001111 0.013216 0.013216 6 C 0.024771 0.007729 -0.000770 -0.001066 -0.001066 7 C 0.000277 0.022751 0.002123 0.000526 0.000526 8 C 0.015224 0.169650 -0.001673 0.009425 0.009425 9 H -0.000362 0.008348 -0.000022 0.000003 0.000003 10 H 0.000087 0.000300 0.000000 -0.000001 -0.000001 11 Br -0.000362 0.000107 -0.000005 -0.000003 -0.000003 12 H -0.005347 0.000033 -0.000001 -0.000008 -0.000008 13 H 0.577222 0.000343 0.000090 -0.000648 -0.000648 14 O 0.000343 8.278470 0.003925 0.002370 0.002370 15 H 0.000090 0.003925 0.504761 -0.021169 -0.021169 16 H -0.000648 0.002370 -0.021169 0.548638 -0.034445 17 H -0.000648 0.002370 -0.021169 -0.034445 0.548638 Mulliken charges: 1 1 C -0.514887 2 C 0.414525 3 C 0.837368 4 C -0.786827 5 C -0.620698 6 C 0.711682 7 C -0.557111 8 C 0.117853 9 H 0.134131 10 H 0.119296 11 Br -0.047623 12 H 0.116927 13 H 0.101735 14 O -0.460075 15 H 0.153387 16 H 0.140158 17 H 0.140158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081183 2 C 0.414525 3 C 0.837368 4 C -0.685092 5 C -0.503771 6 C 0.711682 7 C -0.437815 8 C 0.251984 11 Br -0.047623 14 O -0.460075 Electronic spatial extent (au): = 2889.5389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4197 Y= 0.3172 Z= 0.0000 Tot= 2.4404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5643 YY= -78.7475 ZZ= -73.1749 XY= 10.8331 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5979 YY= -5.5853 ZZ= -0.0127 XY= 10.8331 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6234 YYY= 113.2278 ZZZ= 0.0000 XYY= -42.5753 XXY= 34.9280 XXZ= 0.0000 XZZ= -0.0482 YZZ= 24.2324 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.3020 YYYY= -2915.0135 ZZZZ= -90.7912 XXXY= 8.6573 XXXZ= 0.0000 YYYX= 162.8403 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -589.6492 XXZZ= -95.2873 YYZZ= -489.1933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4832 N-N= 6.861162512431D+02 E-N=-8.419802838486D+03 KE= 2.954149760327D+03 Symmetry A' KE= 2.565569439488D+03 Symmetry A" KE= 3.885803208387D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.830697 595.073721 2 O -62.484921 116.676663 3 O -56.304774 116.511804 4 O -56.300894 116.520514 5 O -56.300734 116.519513 6 O -19.121186 29.126555 7 O -10.273740 15.956567 8 O -10.252250 15.956605 9 O -10.207062 15.950960 10 O -10.204202 15.952334 11 O -10.202851 15.951747 12 O -10.202512 15.951412 13 O -10.199718 15.952739 14 O -10.183544 15.952970 15 O -8.703394 28.028517 16 O -6.534476 25.955105 17 O -6.522036 25.987193 18 O -6.521575 25.988387 19 O -2.644862 21.467511 20 O -2.641241 21.494079 21 O -2.640954 21.488465 22 O -2.631002 21.518795 23 O -2.630982 21.520921 24 O -1.055723 2.666064 25 O -0.898836 1.638703 26 O -0.828999 2.491672 27 O -0.782818 1.659444 28 O -0.770614 2.119506 29 O -0.738644 1.968132 30 O -0.641855 1.650412 31 O -0.636054 1.696073 32 O -0.576666 1.359477 33 O -0.518200 1.677898 34 O -0.497034 1.561094 35 O -0.476541 1.462277 36 O -0.464460 1.646059 37 O -0.459822 1.081135 38 O -0.454315 1.243946 39 O -0.436597 1.982615 40 O -0.410379 1.048931 41 O -0.406345 1.446801 42 O -0.380722 1.981120 43 O -0.377579 1.610363 44 O -0.375592 1.535906 45 O -0.329115 2.001186 46 O -0.305209 2.692720 47 O -0.286262 1.136152 48 O -0.268130 2.324430 49 O -0.264546 1.889686 50 V -0.079252 1.608806 51 V -0.041022 1.265356 52 V -0.026669 1.823091 53 V -0.006475 0.470904 54 V 0.007052 0.343818 55 V 0.008492 1.441495 56 V 0.019268 0.293559 57 V 0.034797 0.267857 58 V 0.035640 0.428434 59 V 0.038037 0.343833 60 V 0.045284 0.284056 61 V 0.054036 0.480105 62 V 0.057949 0.375789 63 V 0.065258 0.429294 64 V 0.072898 0.284236 65 V 0.075864 0.336449 66 V 0.082807 0.278244 67 V 0.086342 0.404170 68 V 0.094080 0.535858 69 V 0.109056 0.446647 70 V 0.110288 0.350330 71 V 0.113464 0.521480 72 V 0.129722 0.553433 73 V 0.130645 0.434262 74 V 0.133180 0.495532 75 V 0.139123 1.220330 76 V 0.141729 0.475384 77 V 0.150816 0.505634 78 V 0.155016 0.441082 79 V 0.157117 0.651027 80 V 0.169721 0.722058 81 V 0.179537 0.654921 82 V 0.182633 0.639292 83 V 0.182996 0.522159 84 V 0.191470 0.678558 85 V 0.199025 0.827226 86 V 0.199662 0.758886 87 V 0.205346 0.887234 88 V 0.211015 0.601506 89 V 0.218863 0.762643 90 V 0.225978 0.564409 91 V 0.230206 0.877087 92 V 0.232829 0.746664 93 V 0.241702 0.801414 94 V 0.242444 1.121293 95 V 0.260457 0.982421 96 V 0.266846 1.212789 97 V 0.270764 0.912867 98 V 0.278733 0.819357 99 V 0.285137 1.047971 100 V 0.295081 1.009943 101 V 0.295499 0.758691 102 V 0.313495 1.169404 103 V 0.319700 1.366603 104 V 0.326547 0.873689 105 V 0.327995 1.499650 106 V 0.350187 1.635696 107 V 0.353364 1.427548 108 V 0.373273 0.960299 109 V 0.383477 1.670163 110 V 0.396347 1.238671 111 V 0.407670 1.261731 112 V 0.412987 1.417693 113 V 0.416773 1.639736 114 V 0.438157 1.591679 115 V 0.453889 1.917855 116 V 0.458044 1.518078 117 V 0.479100 1.755729 118 V 0.483373 1.516183 119 V 0.499929 1.565500 120 V 0.501641 1.459802 121 V 0.515026 1.279624 122 V 0.515395 1.371400 123 V 0.532544 1.391628 124 V 0.532894 1.781817 125 V 0.543807 1.855047 126 V 0.544246 1.406803 127 V 0.565670 1.704622 128 V 0.571226 1.486259 129 V 0.585112 1.458875 130 V 0.592030 1.637214 131 V 0.604191 1.751161 132 V 0.609000 1.471649 133 V 0.613205 2.072900 134 V 0.620268 1.417162 135 V 0.624597 1.930505 136 V 0.642312 2.131181 137 V 0.649821 2.060554 138 V 0.666283 1.554456 139 V 0.677251 1.941748 140 V 0.679021 1.516972 141 V 0.685306 1.725779 142 V 0.693006 2.198854 143 V 0.707704 1.882206 144 V 0.717789 1.408915 145 V 0.743454 1.418688 146 V 0.748230 1.826284 147 V 0.754230 2.103985 148 V 0.770777 2.029865 149 V 0.772844 1.529420 150 V 0.780815 2.327787 151 V 0.797166 2.147416 152 V 0.811699 1.848438 153 V 0.813008 2.007170 154 V 0.832211 2.074095 155 V 0.840138 1.587195 156 V 0.842695 1.739044 157 V 0.850943 1.852626 158 V 0.889942 1.621078 159 V 0.893339 1.638550 160 V 0.898522 2.236850 161 V 0.964819 1.706410 162 V 0.979199 2.170368 163 V 0.984750 2.439353 164 V 1.000082 1.637422 165 V 1.022333 2.054616 166 V 1.041456 1.594097 167 V 1.054136 1.983961 168 V 1.090523 1.915908 169 V 1.104809 2.010478 170 V 1.110967 1.968597 171 V 1.135969 1.802019 172 V 1.143098 2.138514 173 V 1.146859 2.140071 174 V 1.149416 2.151937 175 V 1.159190 1.943428 176 V 1.195602 2.290876 177 V 1.199853 1.967095 178 V 1.231065 2.393356 179 V 1.237511 1.997880 180 V 1.267229 2.598551 181 V 1.285781 2.608300 182 V 1.287694 2.140277 183 V 1.292725 2.447174 184 V 1.309847 2.372272 185 V 1.321713 2.529586 186 V 1.325237 2.217002 187 V 1.326297 2.563119 188 V 1.348381 2.533154 189 V 1.395567 2.733773 190 V 1.437913 2.098674 191 V 1.452249 3.118868 192 V 1.484600 2.479535 193 V 1.504219 3.088199 194 V 1.519887 3.019818 195 V 1.546797 2.966813 196 V 1.581850 2.907908 197 V 1.598674 2.220664 198 V 1.634061 2.410138 199 V 1.677261 3.128120 200 V 1.695239 2.847282 201 V 1.706235 3.332714 202 V 1.719425 2.555185 203 V 1.748199 2.995365 204 V 1.759595 2.703516 205 V 1.777005 3.568315 206 V 1.812551 3.479263 207 V 1.815148 6.307579 208 V 1.840701 3.635578 209 V 1.874240 5.492082 210 V 1.875780 5.197825 211 V 1.932086 4.370935 212 V 1.958753 3.777419 213 V 1.962061 3.115565 214 V 1.973185 4.251336 215 V 1.998685 5.348447 216 V 2.008806 4.080907 217 V 2.095256 4.726666 218 V 2.100799 3.610803 219 V 2.143098 5.297646 220 V 2.186576 5.529119 221 V 2.221540 3.711858 222 V 2.230779 4.331086 223 V 2.256891 4.953254 224 V 2.266800 4.384190 225 V 2.331995 4.297591 226 V 2.343135 5.328970 227 V 2.367770 4.496589 228 V 2.370028 3.196246 229 V 2.435964 3.863824 230 V 2.483914 4.230011 231 V 2.523106 3.833437 232 V 2.567890 4.086510 233 V 2.606734 5.434679 234 V 2.620829 3.980068 235 V 2.639328 5.038927 236 V 2.644115 4.309122 237 V 2.711786 4.183102 238 V 2.730429 4.468542 239 V 2.738174 4.219318 240 V 2.764972 4.288496 241 V 2.774623 4.311497 242 V 2.784712 6.275263 243 V 2.791853 5.902176 244 V 2.826623 6.293798 245 V 2.856474 6.142513 246 V 2.881945 5.248762 247 V 2.918361 6.107759 248 V 2.943773 5.186691 249 V 2.991494 5.077336 250 V 3.041711 5.575341 251 V 3.045820 4.892709 252 V 3.079293 5.015276 253 V 3.094669 6.322199 254 V 3.100117 5.125619 255 V 3.118845 5.937369 256 V 3.164052 5.609983 257 V 3.184119 5.305404 258 V 3.193438 5.737602 259 V 3.255505 4.947188 260 V 3.265530 6.129085 261 V 3.289245 5.011036 262 V 3.307655 5.935919 263 V 3.331247 5.706908 264 V 3.335396 5.085894 265 V 3.353294 5.085870 266 V 3.365789 5.093197 267 V 3.377267 6.070871 268 V 3.413962 5.976871 269 V 3.421776 6.576133 270 V 3.456795 5.719380 271 V 3.459684 5.204889 272 V 3.464849 5.821059 273 V 3.519440 6.736790 274 V 3.532229 5.286027 275 V 3.543595 6.458337 276 V 3.553671 5.320691 277 V 3.568124 5.909066 278 V 3.578770 5.331775 279 V 3.597742 5.378291 280 V 3.600808 6.004246 281 V 3.619003 5.377224 282 V 3.636565 6.099049 283 V 3.661423 6.241627 284 V 3.673483 5.394166 285 V 3.718236 5.928040 286 V 3.757189 5.547341 287 V 3.758789 6.271157 288 V 3.804899 6.118337 289 V 3.825753 6.267206 290 V 3.872462 5.980698 291 V 3.893642 6.063526 292 V 3.911282 6.203982 293 V 3.938513 6.312855 294 V 3.974031 6.501401 295 V 4.035120 6.289318 296 V 4.076493 6.191804 297 V 4.096668 6.495511 298 V 4.147694 6.451124 299 V 4.187036 6.231005 300 V 4.291471 6.612105 301 V 4.365478 6.951554 302 V 4.483561 7.064233 303 V 4.513332 6.844857 304 V 4.647516 7.246310 305 V 4.804293 7.679419 306 V 4.869622 8.205533 307 V 5.073327 11.820492 308 V 5.261775 8.415131 309 V 5.391216 11.741421 310 V 6.045584 12.284177 311 V 6.183131 20.515159 312 V 6.232979 20.520302 313 V 6.234156 20.529652 314 V 6.397435 20.416043 315 V 6.416743 22.316212 316 V 6.809714 10.209559 317 V 6.869704 10.313378 318 V 6.976144 28.770655 319 V 7.046175 10.458081 320 V 7.242826 10.691117 321 V 7.291375 10.680001 322 V 7.553334 30.997347 323 V 7.687829 31.097607 324 V 7.857042 31.243764 325 V 23.624621 60.264675 326 V 23.926941 60.321497 327 V 23.984449 60.364654 328 V 23.997480 60.377817 329 V 24.061491 60.398737 330 V 24.104025 60.444011 331 V 24.142302 60.470978 332 V 24.179705 60.485038 333 V 48.106476 178.546242 334 V 50.045306 123.678625 335 V 289.761207 757.824904 336 V 289.898359 757.936364 337 V 290.088091 758.096368 338 V 1020.946469 2598.764230 Total kinetic energy from orbitals= 2.954149760327D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/115929/Gau-11487.EIn" output file "/scratch/webmo-13362/115929/Gau-11487.EOu" message file "/scratch/webmo-13362/115929/Gau-11487.EMs" fchk file "/scratch/webmo-13362/115929/Gau-11487.EFC" mat. el file "/scratch/webmo-13362/115929/Gau-11487.EUF" Writing Wrt12E file "/scratch/webmo-13362/115929/Gau-11487.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 57291 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C8H7OBr 4'-bromoacetophenone NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18344 2 C 1 s Val( 2s) 1.11927 -0.20417 3 C 1 s Ryd( 3s) 0.00023 1.19826 4 C 1 s Ryd( 4s) 0.00016 3.58986 5 C 1 s Ryd( 5s) 0.00000 19.88748 6 C 1 px Val( 2p) 1.13377 -0.10645 7 C 1 px Ryd( 3p) 0.00132 0.52725 8 C 1 px Ryd( 4p) 0.00011 1.82706 9 C 1 px Ryd( 5p) 0.00002 2.48163 10 C 1 py Val( 2p) 1.19778 -0.11528 11 C 1 py Ryd( 3p) 0.00186 0.69549 12 C 1 py Ryd( 4p) 0.00015 1.53112 13 C 1 py Ryd( 5p) 0.00002 2.46052 14 C 1 pz Val( 2p) 1.20462 -0.11982 15 C 1 pz Ryd( 3p) 0.00020 0.52130 16 C 1 pz Ryd( 4p) 0.00005 1.19112 17 C 1 pz Ryd( 5p) 0.00000 2.20869 18 C 1 dxy Ryd( 3d) 0.00167 1.83486 19 C 1 dxy Ryd( 4d) 0.00004 3.37649 20 C 1 dxz Ryd( 3d) 0.00105 1.51946 21 C 1 dxz Ryd( 4d) 0.00004 3.40886 22 C 1 dyz Ryd( 3d) 0.00074 1.54372 23 C 1 dyz Ryd( 4d) 0.00004 2.93259 24 C 1 dx2y2 Ryd( 3d) 0.00083 1.65224 25 C 1 dx2y2 Ryd( 4d) 0.00009 3.37535 26 C 1 dz2 Ryd( 3d) 0.00121 1.69787 27 C 1 dz2 Ryd( 4d) 0.00001 3.29747 28 C 2 s Cor( 1s) 1.99999 -10.27364 29 C 2 s Val( 2s) 0.84833 -0.10406 30 C 2 s Ryd( 3s) 0.00392 0.94524 31 C 2 s Ryd( 4s) 0.00018 12.97149 32 C 2 s Ryd( 5s) 0.00001 3.22699 33 C 2 px Val( 2p) 0.85621 0.00058 34 C 2 px Ryd( 3p) 0.01395 1.15677 35 C 2 px Ryd( 4p) 0.00015 2.42417 36 C 2 px Ryd( 5p) 0.00004 1.84348 37 C 2 py Val( 2p) 0.96859 -0.02751 38 C 2 py Ryd( 3p) 0.00587 1.17101 39 C 2 py Ryd( 4p) 0.00028 2.51355 40 C 2 py Ryd( 5p) 0.00017 1.87051 41 C 2 pz Val( 2p) 0.73140 -0.12370 42 C 2 pz Ryd( 3p) 0.00082 0.83781 43 C 2 pz Ryd( 5p) 0.00006 1.62714 44 C 2 pz Ryd( 4p) 0.00007 1.14052 45 C 2 dxy Ryd( 3d) 0.00140 2.77826 46 C 2 dxy Ryd( 4d) 0.00054 3.28823 47 C 2 dxz Ryd( 3d) 0.00123 2.51647 48 C 2 dxz Ryd( 4d) 0.00009 2.13202 49 C 2 dyz Ryd( 3d) 0.00066 2.46341 50 C 2 dyz Ryd( 4d) 0.00013 2.14438 51 C 2 dx2y2 Ryd( 3d) 0.00215 2.62723 52 C 2 dx2y2 Ryd( 4d) 0.00031 3.15492 53 C 2 dz2 Ryd( 3d) 0.00039 2.73234 54 C 2 dz2 Ryd( 4d) 0.00016 2.58456 55 C 3 s Cor( 1s) 1.99999 -10.20275 56 C 3 s Val( 2s) 0.91201 -0.08917 57 C 3 s Ryd( 3s) 0.00119 1.42210 58 C 3 s Ryd( 4s) 0.00008 7.83580 59 C 3 s Ryd( 5s) 0.00001 9.11030 60 C 3 px Val( 2p) 1.09541 -0.04447 61 C 3 px Ryd( 3p) 0.00457 1.18117 62 C 3 px Ryd( 4p) 0.00046 1.77552 63 C 3 px Ryd( 5p) 0.00012 2.53819 64 C 3 py Val( 2p) 1.09189 -0.05717 65 C 3 py Ryd( 3p) 0.00642 1.16111 66 C 3 py Ryd( 4p) 0.00016 2.56721 67 C 3 py Ryd( 5p) 0.00014 3.39004 68 C 3 pz Val( 2p) 1.03853 -0.12948 69 C 3 pz Ryd( 3p) 0.00074 0.58085 70 C 3 pz Ryd( 5p) 0.00003 1.07184 71 C 3 pz Ryd( 4p) 0.00010 2.05422 72 C 3 dxy Ryd( 3d) 0.00090 2.75180 73 C 3 dxy Ryd( 4d) 0.00069 3.68523 74 C 3 dxz Ryd( 3d) 0.00030 1.18926 75 C 3 dxz Ryd( 4d) 0.00019 3.43509 76 C 3 dyz Ryd( 3d) 0.00031 1.16962 77 C 3 dyz Ryd( 4d) 0.00007 3.45561 78 C 3 dx2y2 Ryd( 3d) 0.00110 2.65944 79 C 3 dx2y2 Ryd( 4d) 0.00078 3.65517 80 C 3 dz2 Ryd( 3d) 0.00120 2.10833 81 C 3 dz2 Ryd( 4d) 0.00004 3.69628 82 C 4 s Cor( 1s) 1.99999 -10.20691 83 C 4 s Val( 2s) 0.94175 -0.10924 84 C 4 s Ryd( 3s) 0.00086 1.63516 85 C 4 s Ryd( 4s) 0.00003 5.89985 86 C 4 s Ryd( 5s) 0.00001 19.49274 87 C 4 px Val( 2p) 1.14442 -0.06021 88 C 4 px Ryd( 3p) 0.00506 1.10178 89 C 4 px Ryd( 4p) 0.00022 0.87626 90 C 4 px Ryd( 5p) 0.00010 3.41461 91 C 4 py Val( 2p) 1.08750 -0.04925 92 C 4 py Ryd( 3p) 0.00307 0.99781 93 C 4 py Ryd( 4p) 0.00024 1.22252 94 C 4 py Ryd( 5p) 0.00020 3.49961 95 C 4 pz Val( 2p) 0.96902 -0.13608 96 C 4 pz Ryd( 3p) 0.00092 0.57513 97 C 4 pz Ryd( 4p) 0.00040 0.42580 98 C 4 pz Ryd( 5p) 0.00003 2.54794 99 C 4 dxy Ryd( 3d) 0.00105 2.30805 100 C 4 dxy Ryd( 4d) 0.00064 3.84960 101 C 4 dxz Ryd( 3d) 0.00043 1.22771 102 C 4 dxz Ryd( 4d) 0.00003 3.18170 103 C 4 dyz Ryd( 3d) 0.00039 1.21804 104 C 4 dyz Ryd( 4d) 0.00010 3.22364 105 C 4 dx2y2 Ryd( 3d) 0.00094 2.25230 106 C 4 dx2y2 Ryd( 4d) 0.00039 3.82337 107 C 4 dz2 Ryd( 3d) 0.00148 1.77871 108 C 4 dz2 Ryd( 4d) 0.00003 3.50689 109 C 5 s Cor( 1s) 1.99999 -10.20414 110 C 5 s Val( 2s) 0.94586 -0.10592 111 C 5 s Ryd( 3s) 0.00151 1.37192 112 C 5 s Ryd( 4s) 0.00010 3.86128 113 C 5 s Ryd( 5s) 0.00001 16.30836 114 C 5 px Val( 2p) 1.16850 -0.08423 115 C 5 px Ryd( 3p) 0.00543 1.03151 116 C 5 px Ryd( 4p) 0.00026 0.77534 117 C 5 px Ryd( 5p) 0.00004 3.48130 118 C 5 py Val( 2p) 1.09645 -0.05742 119 C 5 py Ryd( 3p) 0.00604 0.89172 120 C 5 py Ryd( 4p) 0.00026 1.03301 121 C 5 py Ryd( 5p) 0.00014 3.28848 122 C 5 pz Val( 2p) 1.00152 -0.13535 123 C 5 pz Ryd( 3p) 0.00124 0.51054 124 C 5 pz Ryd( 4p) 0.00033 0.44551 125 C 5 pz Ryd( 5p) 0.00003 2.62318 126 C 5 dxy Ryd( 3d) 0.00126 2.02030 127 C 5 dxy Ryd( 4d) 0.00058 3.73740 128 C 5 dxz Ryd( 3d) 0.00056 1.32683 129 C 5 dxz Ryd( 4d) 0.00003 3.01583 130 C 5 dyz Ryd( 3d) 0.00030 1.32451 131 C 5 dyz Ryd( 4d) 0.00010 3.06885 132 C 5 dx2y2 Ryd( 3d) 0.00157 2.11940 133 C 5 dx2y2 Ryd( 4d) 0.00028 3.78367 134 C 5 dz2 Ryd( 3d) 0.00156 1.73313 135 C 5 dz2 Ryd( 4d) 0.00005 3.36909 136 C 6 s Cor( 1s) 1.99999 -10.25215 137 C 6 s Val( 2s) 0.96016 -0.17293 138 C 6 s Ryd( 3s) 0.00122 1.30201 139 C 6 s Ryd( 4s) 0.00037 2.79540 140 C 6 s Ryd( 5s) 0.00001 20.52004 141 C 6 px Val( 2p) 1.08153 -0.05327 142 C 6 px Ryd( 3p) 0.00512 0.77814 143 C 6 px Ryd( 4p) 0.00005 1.82549 144 C 6 px Ryd( 5p) 0.00004 2.90453 145 C 6 py Val( 2p) 0.97105 -0.13650 146 C 6 py Ryd( 3p) 0.00642 0.93473 147 C 6 py Ryd( 4p) 0.00027 2.16882 148 C 6 py Ryd( 5p) 0.00006 2.50700 149 C 6 pz Val( 2p) 1.04589 -0.16169 150 C 6 pz Ryd( 3p) 0.00113 0.55888 151 C 6 pz Ryd( 4p) 0.00014 1.48043 152 C 6 pz Ryd( 5p) 0.00004 1.59532 153 C 6 dxy Ryd( 3d) 0.00137 1.71595 154 C 6 dxy Ryd( 4d) 0.00042 3.78076 155 C 6 dxz Ryd( 3d) 0.00038 1.16605 156 C 6 dxz Ryd( 4d) 0.00015 3.30202 157 C 6 dyz Ryd( 3d) 0.00150 1.09317 158 C 6 dyz Ryd( 4d) 0.00010 3.27946 159 C 6 dx2y2 Ryd( 3d) 0.00261 2.06858 160 C 6 dx2y2 Ryd( 4d) 0.00067 3.64846 161 C 6 dz2 Ryd( 3d) 0.00273 1.72502 162 C 6 dz2 Ryd( 4d) 0.00016 3.56577 163 C 7 s Cor( 1s) 1.99999 -10.20239 164 C 7 s Val( 2s) 0.94751 -0.10351 165 C 7 s Ryd( 3s) 0.00146 1.57749 166 C 7 s Ryd( 4s) 0.00013 3.03299 167 C 7 s Ryd( 5s) 0.00001 18.28444 168 C 7 px Val( 2p) 1.16008 -0.08011 169 C 7 px Ryd( 3p) 0.00484 1.02904 170 C 7 px Ryd( 4p) 0.00026 0.62025 171 C 7 px Ryd( 5p) 0.00005 3.46149 172 C 7 py Val( 2p) 1.10512 -0.05536 173 C 7 py Ryd( 3p) 0.00626 0.87666 174 C 7 py Ryd( 4p) 0.00024 1.02752 175 C 7 py Ryd( 5p) 0.00016 3.45587 176 C 7 pz Val( 2p) 0.99534 -0.13296 177 C 7 pz Ryd( 3p) 0.00121 0.51346 178 C 7 pz Ryd( 4p) 0.00036 0.35582 179 C 7 pz Ryd( 5p) 0.00002 2.68533 180 C 7 dxy Ryd( 3d) 0.00118 2.03555 181 C 7 dxy Ryd( 4d) 0.00065 3.75037 182 C 7 dxz Ryd( 3d) 0.00056 1.32532 183 C 7 dxz Ryd( 4d) 0.00004 3.03289 184 C 7 dyz Ryd( 3d) 0.00038 1.32844 185 C 7 dyz Ryd( 4d) 0.00007 3.07375 186 C 7 dx2y2 Ryd( 3d) 0.00164 2.11240 187 C 7 dx2y2 Ryd( 4d) 0.00024 3.79164 188 C 7 dz2 Ryd( 3d) 0.00154 1.73342 189 C 7 dz2 Ryd( 4d) 0.00005 3.37735 190 C 8 s Cor( 1s) 1.99999 -10.19967 191 C 8 s Val( 2s) 0.94689 -0.10182 192 C 8 s Ryd( 3s) 0.00110 1.47438 193 C 8 s Ryd( 4s) 0.00003 18.85683 194 C 8 s Ryd( 5s) 0.00001 1.99943 195 C 8 px Val( 2p) 1.15915 -0.05911 196 C 8 px Ryd( 3p) 0.00584 1.02483 197 C 8 px Ryd( 4p) 0.00019 0.75286 198 C 8 px Ryd( 5p) 0.00008 3.57835 199 C 8 py Val( 2p) 1.07956 -0.03654 200 C 8 py Ryd( 3p) 0.00467 1.05482 201 C 8 py Ryd( 5p) 0.00012 0.97399 202 C 8 py Ryd( 4p) 0.00021 3.61546 203 C 8 pz Val( 2p) 0.93180 -0.12601 204 C 8 pz Ryd( 3p) 0.00068 0.56104 205 C 8 pz Ryd( 4p) 0.00032 0.31652 206 C 8 pz Ryd( 5p) 0.00003 2.72040 207 C 8 dxy Ryd( 3d) 0.00114 2.23869 208 C 8 dxy Ryd( 4d) 0.00062 3.83159 209 C 8 dxz Ryd( 3d) 0.00046 1.19329 210 C 8 dxz Ryd( 4d) 0.00003 3.20601 211 C 8 dyz Ryd( 3d) 0.00035 1.19085 212 C 8 dyz Ryd( 4d) 0.00012 3.25377 213 C 8 dx2y2 Ryd( 3d) 0.00113 2.27105 214 C 8 dx2y2 Ryd( 4d) 0.00043 3.84912 215 C 8 dz2 Ryd( 3d) 0.00148 1.74252 216 C 8 dz2 Ryd( 4d) 0.00002 3.52205 217 H 9 s Val( 1s) 0.75929 0.06511 218 H 9 s Ryd( 2s) 0.00090 0.86230 219 H 9 s Ryd( 3s) 0.00023 2.30709 220 H 9 px Ryd( 2p) 0.00060 2.50255 221 H 9 py Ryd( 2p) 0.00029 2.38152 222 H 9 pz Ryd( 2p) 0.00011 1.81458 223 H 10 s Val( 1s) 0.77006 0.04636 224 H 10 s Ryd( 2s) 0.00084 0.75168 225 H 10 s Ryd( 3s) 0.00016 2.37674 226 H 10 px Ryd( 2p) 0.00056 2.47615 227 H 10 py Ryd( 2p) 0.00023 2.33961 228 H 10 pz Ryd( 2p) 0.00015 1.79190 229 Br 11 s Cor( 2s) 2.00000 -62.08593 230 Br 11 s Cor( 1s) 2.00000 -481.65815 231 Br 11 s Cor( 3s) 1.99999 -10.27482 232 Br 11 s Val( 4s) 1.86699 -0.70182 233 Br 11 s Ryd( 5s) 0.00147 1.15564 234 Br 11 s Ryd( 6s) 0.00001 1.00170 235 Br 11 s Ryd( 7s) 0.00000 11.73598 236 Br 11 s Ryd( 9s) 0.00000 957.94664 237 Br 11 s Ryd( 8s) 0.00000 105.64917 238 Br 11 px Cor( 2p) 2.00000 -53.97878 239 Br 11 px Cor( 3p) 2.00000 -8.84351 240 Br 11 px Val( 4p) 1.97417 -0.30154 241 Br 11 px Ryd( 5p) 0.00114 0.48793 242 Br 11 px Ryd( 6p) 0.00003 0.38981 243 Br 11 px Ryd( 7p) 0.00001 2.69061 244 Br 11 px Ryd( 8p) 0.00000 11.54556 245 Br 11 px Ryd( 9p) 0.00000 284.42999 246 Br 11 py Cor( 2p) 2.00000 -53.98255 247 Br 11 py Cor( 3p) 2.00000 -8.85671 248 Br 11 py Val( 4p) 1.13436 -0.24278 249 Br 11 py Ryd( 5p) 0.00337 0.50397 250 Br 11 py Ryd( 7p) 0.00001 0.42410 251 Br 11 py Ryd( 6p) 0.00003 3.46921 252 Br 11 py Ryd( 8p) 0.00000 10.70722 253 Br 11 py Ryd( 9p) 0.00000 284.56534 254 Br 11 pz Cor( 2p) 2.00000 -53.97892 255 Br 11 pz Cor( 3p) 2.00000 -8.84398 256 Br 11 pz Val( 4p) 1.92718 -0.30053 257 Br 11 pz Ryd( 5p) 0.00137 0.43196 258 Br 11 pz Ryd( 7p) 0.00001 0.26205 259 Br 11 pz Ryd( 6p) 0.00002 2.52012 260 Br 11 pz Ryd( 8p) 0.00000 12.13369 261 Br 11 pz Ryd( 9p) 0.00000 284.41628 262 Br 11 dxy Cor( 3d) 1.99995 -2.64086 263 Br 11 dxy Ryd( 4d) 0.00053 1.01898 264 Br 11 dxy Ryd( 5d) 0.00008 2.13663 265 Br 11 dxy Ryd( 6d) 0.00000 6.15590 266 Br 11 dxz Cor( 3d) 1.99999 -2.63097 267 Br 11 dxz Ryd( 4d) 0.00012 0.54005 268 Br 11 dxz Ryd( 5d) 0.00002 1.65360 269 Br 11 dxz Ryd( 6d) 0.00000 6.13439 270 Br 11 dyz Cor( 3d) 1.99998 -2.64121 271 Br 11 dyz Ryd( 4d) 0.00246 0.66065 272 Br 11 dyz Ryd( 5d) 0.00001 1.83380 273 Br 11 dyz Ryd( 6d) 0.00000 6.13376 274 Br 11 dx2y2 Cor( 3d) 1.99993 -2.64106 275 Br 11 dx2y2 Ryd( 4d) 0.00324 1.36654 276 Br 11 dx2y2 Ryd( 5d) 0.00002 2.14516 277 Br 11 dx2y2 Ryd( 6d) 0.00000 6.09784 278 Br 11 dz2 Cor( 3d) 1.99995 -2.63458 279 Br 11 dz2 Ryd( 4d) 0.00109 0.86947 280 Br 11 dz2 Ryd( 5d) 0.00001 1.87918 281 Br 11 dz2 Ryd( 6d) 0.00000 6.15580 282 H 12 s Val( 1s) 0.77102 0.04241 283 H 12 s Ryd( 2s) 0.00089 0.74647 284 H 12 s Ryd( 3s) 0.00015 2.38164 285 H 12 px Ryd( 2p) 0.00059 2.48358 286 H 12 py Ryd( 2p) 0.00021 2.32324 287 H 12 pz Ryd( 2p) 0.00015 1.78783 288 H 13 s Val( 1s) 0.78275 0.03920 289 H 13 s Ryd( 2s) 0.00073 0.78937 290 H 13 s Ryd( 3s) 0.00014 2.36664 291 H 13 px Ryd( 2p) 0.00064 2.50110 292 H 13 py Ryd( 2p) 0.00023 2.36576 293 H 13 pz Ryd( 2p) 0.00015 1.79749 294 O 14 s Cor( 1s) 2.00000 -19.12048 295 O 14 s Val( 2s) 1.69578 -0.67302 296 O 14 s Ryd( 3s) 0.00012 3.28760 297 O 14 s Ryd( 4s) 0.00002 0.98543 298 O 14 s Ryd( 5s) 0.00000 47.41649 299 O 14 px Val( 2p) 1.64914 -0.28499 300 O 14 px Ryd( 3p) 0.00157 0.67307 301 O 14 px Ryd( 4p) 0.00019 1.43638 302 O 14 px Ryd( 5p) 0.00003 5.66175 303 O 14 py Val( 2p) 1.82577 -0.27422 304 O 14 py Ryd( 3p) 0.00353 0.83440 305 O 14 py Ryd( 4p) 0.00009 1.25494 306 O 14 py Ryd( 5p) 0.00000 5.28276 307 O 14 pz Val( 2p) 1.36697 -0.25639 308 O 14 pz Ryd( 3p) 0.00125 0.50990 309 O 14 pz Ryd( 4p) 0.00003 1.14681 310 O 14 pz Ryd( 5p) 0.00001 4.81205 311 O 14 dxy Ryd( 3d) 0.00509 2.10733 312 O 14 dxy Ryd( 4d) 0.00003 7.07087 313 O 14 dxz Ryd( 3d) 0.00387 1.77834 314 O 14 dxz Ryd( 4d) 0.00001 6.94884 315 O 14 dyz Ryd( 3d) 0.00105 1.65464 316 O 14 dyz Ryd( 4d) 0.00000 6.80512 317 O 14 dx2y2 Ryd( 3d) 0.00503 2.03724 318 O 14 dx2y2 Ryd( 4d) 0.00004 7.12712 319 O 14 dz2 Ryd( 3d) 0.00168 1.86375 320 O 14 dz2 Ryd( 4d) 0.00000 6.91696 321 H 15 s Val( 1s) 0.76723 0.04965 322 H 15 s Ryd( 2s) 0.00125 0.62770 323 H 15 s Ryd( 3s) 0.00007 2.18435 324 H 15 px Ryd( 2p) 0.00012 1.97811 325 H 15 py Ryd( 2p) 0.00042 2.47203 326 H 15 pz Ryd( 2p) 0.00002 1.84266 327 H 16 s Val( 1s) 0.77783 0.02455 328 H 16 s Ryd( 2s) 0.00075 0.48436 329 H 16 s Ryd( 3s) 0.00005 2.34009 330 H 16 px Ryd( 2p) 0.00021 2.13174 331 H 16 py Ryd( 2p) 0.00008 1.93935 332 H 16 pz Ryd( 2p) 0.00030 2.31221 333 H 17 s Val( 1s) 0.77783 0.02455 334 H 17 s Ryd( 2s) 0.00075 0.48436 335 H 17 s Ryd( 3s) 0.00005 2.34009 336 H 17 px Ryd( 2p) 0.00021 2.13174 337 H 17 py Ryd( 2p) 0.00008 1.93935 338 H 17 pz Ryd( 2p) 0.00030 2.31221 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom Br 11 Population inversion found on atom O 14 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.66528 1.99999 4.65544 0.00985 6.66528 C 2 0.56285 1.99999 3.40453 0.03263 5.43715 C 3 -0.15741 1.99999 4.13784 0.01959 6.15741 C 4 -0.15929 1.99999 4.14269 0.01661 6.15929 C 5 -0.23402 1.99999 4.21233 0.02171 6.23402 C 6 -0.08355 1.99999 4.05863 0.02493 6.08355 C 7 -0.22938 1.99999 4.20806 0.02133 6.22938 C 8 -0.13644 1.99999 4.11739 0.01906 6.13644 H 9 0.23857 0.00000 0.75929 0.00214 0.76143 H 10 0.22800 0.00000 0.77006 0.00194 0.77200 Br 11 0.08244 27.99979 6.90270 0.01507 34.91756 H 12 0.22699 0.00000 0.77102 0.00199 0.77301 H 13 0.21536 0.00000 0.78275 0.00189 0.78464 O 14 -0.56131 2.00000 6.53766 0.02366 8.56131 H 15 0.23089 0.00000 0.76723 0.00188 0.76911 H 16 0.22078 0.00000 0.77783 0.00139 0.77922 H 17 0.22078 0.00000 0.77783 0.00139 0.77922 ==================================================================== * Total * 0.00000 45.99968 51.78326 0.21706 98.00000 Natural Population --------------------------------------------------------- Core 45.99968 ( 99.9993% of 46) Valence 51.78326 ( 99.5832% of 52) Natural Minimal Basis 97.78294 ( 99.7785% of 98) Natural Rydberg Basis 0.21706 ( 0.2215% of 98) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.12)2p( 3.54)3d( 0.01) C 2 [core]2s( 0.85)2p( 2.56)3p( 0.02)3d( 0.01) C 3 [core]2s( 0.91)2p( 3.23)3p( 0.01) C 4 [core]2s( 0.94)2p( 3.20)3p( 0.01) C 5 [core]2s( 0.95)2p( 3.27)3p( 0.01)3d( 0.01) C 6 [core]2s( 0.96)2p( 3.10)3p( 0.01)3d( 0.01) C 7 [core]2s( 0.95)2p( 3.26)3p( 0.01)3d( 0.01) C 8 [core]2s( 0.95)2p( 3.17)3p( 0.01) H 9 1s( 0.76) H 10 1s( 0.77) Br 11 [core]4s( 1.87)4p( 5.04)4d( 0.01)5p( 0.01) H 12 1s( 0.77) H 13 1s( 0.78) O 14 [core]2s( 1.70)2p( 4.84)3p( 0.01)3d( 0.02) H 15 1s( 0.77) H 16 1s( 0.78) H 17 1s( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 92.60489 5.39511 23 16 0 10 6 7 2 2 1.89 94.46863 3.53137 23 18 0 8 3 4 3 2 1.66 95.08521 2.91479 23 19 0 7 2 4 4 2 1.65 95.74021 2.25979 23 20 0 6 1 4 5 2 1.64 96.34176 1.65824 23 21 0 5 0 4 6 2 1.60 96.34176 1.65824 23 21 0 5 0 4 7 2 1.64 96.34176 1.65824 23 21 0 5 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 45.99968 ( 99.999% of 46) Valence Lewis 50.34209 ( 96.812% of 52) ================== ============================= Total Lewis 96.34176 ( 98.308% of 98) ----------------------------------------------------- Valence non-Lewis 1.52918 ( 1.560% of 98) Rydberg non-Lewis 0.12906 ( 0.132% of 98) ================== ============================= Total non-Lewis 1.65824 ( 1.692% of 98) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1)Br 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 2)Br 11 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 3)Br 11 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 4)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 5)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 6)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 7)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 8)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 9)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99995) CR (10)Br 11 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR (11)Br 11 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99998) CR (12)Br 11 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99993) CR (13)Br 11 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) CR (14)Br 11 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 23. (2.00000) CR ( 1) O 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99372) LP ( 1)Br 11 s( 87.08%)p 0.15( 12.91%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.9332 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.3590 0.0110 -0.0016 -0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 0.0011 0.0005 0.0000 0.0032 0.0000 0.0003 25. (1.97554) LP ( 2)Br 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0151 -0.0007 0.0003 -0.0001 0.0000 0.0000 0.0000 -0.0284 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0001 0.0000 0.0000 -0.0001 -0.0001 0.0000 26. (1.92791) LP ( 3)Br 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0142 -0.0019 -0.0006 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0129 -0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.97946) LP ( 1) O 14 s( 57.59%)p 0.74( 42.33%)d 0.00( 0.08%) 0.0000 0.7588 0.0012 0.0010 -0.0003 0.5682 -0.0034 -0.0009 0.0032 -0.3169 -0.0021 -0.0034 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0203 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0124 -0.0003 0.0159 0.0005 28. (1.89248) LP ( 2) O 14 s( 0.03%)p99.99( 99.72%)d 7.88( 0.25%) 0.0000 0.0175 -0.0003 -0.0022 -0.0004 0.4684 0.0112 0.0014 0.0007 0.8816 0.0187 -0.0022 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0272 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0414 0.0021 -0.0002 0.0001 29. (1.98977) BD ( 1) C 1- C 2 ( 50.72%) 0.7122* C 1 s( 28.46%)p 2.51( 71.39%)d 0.01( 0.15%) 0.0000 0.5335 -0.0018 -0.0003 0.0006 0.7009 -0.0079 -0.0059 0.0015 0.4716 0.0068 -0.0057 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0317 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0129 -0.0001 -0.0175 -0.0003 ( 49.28%) 0.7020* C 2 s( 34.01%)p 1.94( 65.94%)d 0.00( 0.05%) 0.0000 0.5830 0.0154 -0.0023 0.0010 -0.6707 0.0180 -0.0045 0.0020 -0.4570 -0.0178 0.0030 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0179 0.0001 0.0000 0.0000 0.0000 0.0000 0.0087 -0.0004 -0.0086 -0.0061 30. (1.98891) BD ( 1) C 1- H 15 ( 61.53%) 0.7844* C 1 s( 24.49%)p 3.08( 75.43%)d 0.00( 0.08%) 0.0000 0.4949 0.0006 0.0014 0.0000 0.1936 0.0140 -0.0016 -0.0006 -0.8465 -0.0038 -0.0065 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0038 -0.0155 -0.0005 ( 38.47%) 0.6203* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0009 -0.0004 -0.0067 0.0217 0.0000 31. (1.97288) BD ( 1) C 1- H 16 ( 60.73%) 0.7793* C 1 s( 23.50%)p 3.25( 76.40%)d 0.00( 0.10%) 0.0000 0.4848 0.0005 0.0004 -0.0002 -0.4844 0.0078 -0.0021 0.0006 0.1724 0.0142 -0.0024 -0.0001 0.7066 -0.0011 -0.0005 -0.0003 -0.0075 -0.0002 -0.0201 -0.0033 0.0159 -0.0029 0.0048 0.0011 0.0152 0.0014 ( 39.27%) 0.6267* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0010 -0.0002 0.0134 -0.0026 -0.0184 32. (1.97288) BD ( 1) C 1- H 17 ( 60.73%) 0.7793* C 1 s( 23.50%)p 3.25( 76.40%)d 0.00( 0.10%) 0.0000 0.4848 0.0005 0.0004 -0.0002 -0.4844 0.0078 -0.0021 0.0006 0.1724 0.0142 -0.0024 -0.0001 -0.7066 0.0011 0.0005 0.0003 -0.0075 -0.0002 0.0201 0.0033 -0.0159 0.0029 0.0048 0.0011 0.0152 0.0014 ( 39.27%) 0.6267* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0010 -0.0002 0.0134 -0.0026 0.0184 33. (1.97895) BD ( 1) C 2- C 3 ( 47.62%) 0.6901* C 2 s( 34.61%)p 1.89( 65.32%)d 0.00( 0.06%) 0.0000 0.5882 0.0135 0.0057 -0.0006 -0.0383 0.0017 -0.0011 -0.0007 0.8072 -0.0131 0.0072 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0005 -0.0078 -0.0014 ( 52.38%) 0.7237* C 3 s( 30.71%)p 2.25( 69.23%)d 0.00( 0.06%) 0.0000 0.5541 0.0091 0.0025 0.0008 0.0350 -0.0021 0.0010 0.0007 -0.8311 -0.0167 -0.0012 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0141 -0.0126 -0.0140 -0.0025 34. (1.99462) BD ( 1) C 2- O 14 ( 34.42%) 0.5867* C 2 s( 31.24%)p 2.20( 68.63%)d 0.00( 0.13%) 0.0000 0.5572 -0.0430 -0.0045 -0.0008 0.7382 0.0490 0.0031 0.0048 -0.3706 -0.0401 -0.0045 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0208 0.0127 0.0000 0.0000 0.0000 0.0000 0.0198 -0.0068 -0.0174 0.0027 ( 65.58%) 0.8098* O 14 s( 42.33%)p 1.35( 57.26%)d 0.01( 0.41%) 0.0000 0.6506 -0.0023 -0.0017 0.0005 -0.6733 0.0171 0.0025 0.0000 0.3448 -0.0052 0.0023 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0459 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0329 0.0016 -0.0297 -0.0011 35. (1.97212) BD ( 2) C 2- O 14 ( 32.61%) 0.5710* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0270 -0.0085 -0.0053 0.0000 0.0000 0.0378 0.0050 -0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 ( 67.39%) 0.8209* O 14 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0200 -0.0016 -0.0028 0.0000 0.0000 -0.0531 -0.0003 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.97509) BD ( 1) C 3- C 4 ( 50.79%) 0.7126* C 3 s( 34.88%)p 1.86( 65.04%)d 0.00( 0.08%) 0.0000 0.5905 -0.0092 -0.0001 -0.0003 -0.7198 0.0149 -0.0024 0.0012 0.3631 0.0107 0.0011 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0040 0.0092 -0.0219 -0.0023 ( 49.21%) 0.7015* C 4 s( 36.15%)p 1.76( 63.73%)d 0.00( 0.13%) 0.0000 0.6012 -0.0066 -0.0002 0.0004 0.6825 0.0070 0.0135 -0.0020 -0.4130 0.0266 -0.0009 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0092 0.0000 0.0000 0.0000 0.0000 0.0160 0.0041 -0.0255 0.0009 37. (1.64026) BD ( 2) C 3- C 4 ( 52.71%) 0.7260* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0011 0.0035 -0.0095 0.0000 0.0000 -0.0092 -0.0050 0.0062 0.0054 0.0000 0.0000 0.0000 0.0000 ( 47.29%) 0.6876* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0084 -0.0108 -0.0024 0.0000 0.0000 0.0207 0.0042 -0.0012 -0.0004 0.0000 0.0000 0.0000 0.0000 38. (1.97266) BD ( 1) C 3- C 8 ( 51.11%) 0.7149* C 3 s( 34.32%)p 1.91( 65.61%)d 0.00( 0.08%) 0.0000 0.5858 -0.0064 -0.0018 -0.0002 0.6926 -0.0152 0.0018 -0.0020 0.4196 0.0091 0.0008 -0.0063 0.0000 0.0000 0.0000 0.0000 0.0089 0.0131 0.0000 0.0000 0.0000 0.0000 0.0007 0.0074 -0.0212 -0.0025 ( 48.89%) 0.6992* C 8 s( 35.54%)p 1.81( 64.33%)d 0.00( 0.14%) 0.0000 0.5961 -0.0071 0.0004 -0.0002 -0.6668 -0.0108 -0.0113 -0.0003 -0.4448 0.0251 -0.0001 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0177 0.0100 0.0000 0.0000 0.0000 0.0000 0.0158 0.0036 -0.0261 0.0007 39. (1.96865) BD ( 1) C 4- C 5 ( 49.74%) 0.7053* C 4 s( 36.00%)p 1.77( 63.89%)d 0.00( 0.11%) 0.0000 0.5998 -0.0152 -0.0001 -0.0003 -0.0467 0.0403 0.0052 -0.0006 0.7967 -0.0114 0.0081 0.0061 0.0000 0.0000 0.0000 0.0000 0.0082 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.0099 -0.0243 0.0008 ( 50.26%) 0.7090* C 5 s( 35.94%)p 1.78( 63.91%)d 0.00( 0.15%) 0.0000 0.5994 -0.0108 -0.0029 -0.0001 -0.0023 0.0424 -0.0072 0.0008 -0.7982 0.0109 0.0046 -0.0052 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0259 0.0073 -0.0261 -0.0031 40. (1.97818) BD ( 1) C 4- H 13 ( 60.82%) 0.7799* C 4 s( 27.69%)p 2.61( 72.27%)d 0.00( 0.04%) 0.0000 0.5259 0.0181 0.0001 -0.0001 -0.7283 -0.0037 0.0007 0.0023 -0.4384 -0.0094 -0.0009 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0084 0.0089 0.0000 0.0000 0.0000 0.0000 0.0040 0.0051 -0.0141 -0.0003 ( 39.18%) 0.6259* H 13 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0003 -0.0011 0.0246 0.0133 0.0000 41. (1.97967) BD ( 1) C 5- C 6 ( 49.79%) 0.7056* C 5 s( 35.71%)p 1.80( 64.11%)d 0.00( 0.17%) 0.0000 0.5973 -0.0184 0.0038 0.0004 0.6630 0.0066 -0.0116 0.0015 0.4468 -0.0424 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.0063 0.0000 0.0000 0.0000 0.0000 0.0198 0.0006 -0.0269 -0.0022 ( 50.21%) 0.7086* C 6 s( 39.17%)p 1.55( 60.73%)d 0.00( 0.10%) 0.0000 0.6257 -0.0121 0.0015 -0.0001 -0.6967 -0.0235 -0.0005 -0.0008 -0.3479 0.0144 -0.0096 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0139 0.0109 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0094 -0.0244 -0.0003 42. (1.66882) BD ( 2) C 5- C 6 ( 48.31%) 0.6950* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0071 0.0128 -0.0049 0.0000 0.0000 0.0231 0.0023 -0.0022 0.0025 0.0000 0.0000 0.0000 0.0000 ( 51.69%) 0.7190* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0019 -0.0092 -0.0014 0.0000 0.0000 -0.0081 -0.0050 -0.0028 -0.0092 0.0000 0.0000 0.0000 0.0000 43. (1.97920) BD ( 1) C 5- H 12 ( 61.48%) 0.7841* C 5 s( 28.20%)p 2.54( 71.75%)d 0.00( 0.05%) 0.0000 0.5305 0.0228 -0.0009 -0.0003 -0.7464 -0.0081 0.0039 -0.0003 0.4002 0.0120 -0.0013 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0107 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0083 -0.0044 -0.0144 -0.0016 ( 38.52%) 0.6206* H 12 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0008 -0.0014 0.0221 -0.0113 0.0000 44. (1.97980) BD ( 1) C 6- C 7 ( 50.37%) 0.7097* C 6 s( 39.12%)p 1.55( 60.78%)d 0.00( 0.10%) 0.0000 0.6253 -0.0118 0.0028 0.0002 0.7157 0.0227 0.0001 0.0015 -0.3077 0.0165 -0.0091 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.0098 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0105 -0.0244 -0.0003 ( 49.63%) 0.7045* C 7 s( 35.52%)p 1.81( 64.30%)d 0.00( 0.17%) 0.0000 0.5957 -0.0191 0.0052 0.0002 -0.6881 -0.0038 0.0124 -0.0014 0.4092 -0.0427 0.0055 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0224 -0.0002 -0.0269 -0.0019 45. (1.98362) BD ( 1) C 6-Br 11 ( 49.68%) 0.7049* C 6 s( 21.51%)p 3.63( 78.12%)d 0.02( 0.37%) 0.0000 0.4629 0.0280 -0.0069 -0.0002 -0.0250 0.0011 0.0001 0.0000 0.8832 -0.0229 0.0074 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0464 -0.0054 -0.0366 0.0113 ( 50.32%) 0.7093*Br 11 s( 13.02%)p 6.65( 86.58%)d 0.03( 0.41%) 0.0000 0.0000 0.0000 0.3589 -0.0367 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0266 0.0016 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9285 -0.0543 0.0012 -0.0026 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0550 0.0022 -0.0012 0.0000 -0.0319 0.0001 -0.0007 46. (1.96901) BD ( 1) C 7- C 8 ( 50.44%) 0.7102* C 7 s( 36.10%)p 1.77( 63.76%)d 0.00( 0.15%) 0.0000 0.6007 -0.0094 -0.0052 -0.0002 0.0468 -0.0419 0.0068 -0.0002 -0.7959 0.0080 0.0065 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0069 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0266 0.0071 -0.0255 -0.0027 ( 49.56%) 0.7040* C 8 s( 36.11%)p 1.77( 63.77%)d 0.00( 0.12%) 0.0000 0.6007 -0.0171 -0.0011 0.0004 0.0059 -0.0424 -0.0050 0.0009 0.7973 -0.0116 0.0057 0.0055 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0197 -0.0104 -0.0243 0.0004 47. (1.65131) BD ( 2) C 7- C 8 ( 52.33%) 0.7234* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0189 0.0143 -0.0044 0.0000 0.0000 -0.0159 0.0015 -0.0156 -0.0039 0.0000 0.0000 0.0000 0.0000 ( 47.67%) 0.6905* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0108 -0.0164 -0.0023 0.0000 0.0000 -0.0144 0.0000 0.0160 0.0069 0.0000 0.0000 0.0000 0.0000 48. (1.97920) BD ( 1) C 7- H 10 ( 61.54%) 0.7845* C 7 s( 28.23%)p 2.54( 71.72%)d 0.00( 0.05%) 0.0000 0.5309 0.0224 0.0000 0.0002 0.7217 0.0062 -0.0028 -0.0002 0.4429 0.0135 -0.0009 0.0003 0.0000 0.0000 0.0000 0.0000 0.0115 0.0084 0.0000 0.0000 0.0000 0.0000 0.0066 -0.0035 -0.0142 -0.0015 ( 38.46%) 0.6202* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0007 -0.0014 -0.0217 -0.0123 0.0000 49. (1.97741) BD ( 1) C 8- H 9 ( 62.04%) 0.7877* C 8 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.04%) 0.0000 0.5306 0.0194 0.0007 -0.0001 0.7442 0.0085 0.0000 -0.0008 -0.4048 -0.0050 -0.0005 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0049 0.0049 -0.0137 -0.0005 ( 37.96%) 0.6161* H 9 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0014 -0.0015 -0.0232 0.0152 0.0000 ---------------- non-Lewis ---------------------------------------------------- 50. (0.05322) BD*( 1) C 1- C 2 ( 49.28%) 0.7020* C 1 s( 28.46%)p 2.51( 71.39%)d 0.01( 0.15%) 0.0000 -0.5335 0.0018 0.0003 -0.0006 -0.7009 0.0079 0.0059 -0.0015 -0.4716 -0.0068 0.0057 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0317 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0129 0.0001 0.0175 0.0003 ( 50.72%) -0.7122* C 2 s( 34.01%)p 1.94( 65.94%)d 0.00( 0.05%) 0.0000 -0.5830 -0.0154 0.0023 -0.0010 0.6707 -0.0180 0.0045 -0.0020 0.4570 0.0178 -0.0030 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0004 0.0086 0.0061 51. (0.00395) BD*( 1) C 1- H 15 ( 38.47%) 0.6203* C 1 s( 24.49%)p 3.08( 75.43%)d 0.00( 0.08%) 0.0000 -0.4949 -0.0006 -0.0014 0.0000 -0.1936 -0.0140 0.0016 0.0006 0.8465 0.0038 0.0065 0.0011 0.0000 0.0000 0.0000 0.0000 0.0132 0.0015 0.0000 0.0000 0.0000 0.0000 0.0179 0.0038 0.0155 0.0005 ( 61.53%) -0.7844* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0009 0.0004 0.0067 -0.0217 0.0000 52. (0.00573) BD*( 1) C 1- H 16 ( 39.27%) 0.6267* C 1 s( 23.50%)p 3.25( 76.40%)d 0.00( 0.10%) 0.0000 -0.4848 -0.0005 -0.0004 0.0002 0.4844 -0.0078 0.0021 -0.0006 -0.1724 -0.0142 0.0024 0.0001 -0.7066 0.0011 0.0005 0.0003 0.0075 0.0002 0.0201 0.0033 -0.0159 0.0029 -0.0048 -0.0011 -0.0152 -0.0014 ( 60.73%) -0.7793* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0010 0.0002 -0.0134 0.0026 0.0184 53. (0.00573) BD*( 1) C 1- H 17 ( 39.27%) 0.6267* C 1 s( 23.50%)p 3.25( 76.40%)d 0.00( 0.10%) 0.0000 -0.4848 -0.0005 -0.0004 0.0002 0.4844 -0.0078 0.0021 -0.0006 -0.1724 -0.0142 0.0024 0.0001 0.7066 -0.0011 -0.0005 -0.0003 0.0075 0.0002 -0.0201 -0.0033 0.0159 -0.0029 -0.0048 -0.0011 -0.0152 -0.0014 ( 60.73%) -0.7793* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0010 0.0002 -0.0134 0.0026 -0.0184 54. (0.06970) BD*( 1) C 2- C 3 ( 52.38%) 0.7237* C 2 s( 34.61%)p 1.89( 65.32%)d 0.00( 0.06%) 0.0000 0.5882 0.0135 0.0057 -0.0006 -0.0383 0.0017 -0.0011 -0.0007 0.8072 -0.0131 0.0072 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0005 -0.0078 -0.0014 ( 47.62%) -0.6901* C 3 s( 30.71%)p 2.25( 69.23%)d 0.00( 0.06%) 0.0000 0.5541 0.0091 0.0025 0.0008 0.0350 -0.0021 0.0010 0.0007 -0.8311 -0.0167 -0.0012 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0141 -0.0126 -0.0140 -0.0025 55. (0.01087) BD*( 1) C 2- O 14 ( 65.58%) 0.8098* C 2 s( 31.24%)p 2.20( 68.63%)d 0.00( 0.13%) 0.0000 0.5572 -0.0430 -0.0045 -0.0008 0.7382 0.0490 0.0031 0.0048 -0.3706 -0.0401 -0.0045 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0208 0.0127 0.0000 0.0000 0.0000 0.0000 0.0198 -0.0068 -0.0174 0.0027 ( 34.42%) -0.5867* O 14 s( 42.33%)p 1.35( 57.26%)d 0.01( 0.41%) 0.0000 0.6506 -0.0023 -0.0017 0.0005 -0.6733 0.0171 0.0025 0.0000 0.3448 -0.0052 0.0023 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0459 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0329 0.0016 -0.0297 -0.0011 56. (0.13215) BD*( 2) C 2- O 14 ( 67.39%) 0.8209* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0270 -0.0085 -0.0053 0.0000 0.0000 0.0378 0.0050 -0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 ( 32.61%) -0.5710* O 14 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0200 -0.0016 -0.0028 0.0000 0.0000 -0.0531 -0.0003 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 57. (0.02217) BD*( 1) C 3- C 4 ( 49.21%) 0.7015* C 3 s( 34.88%)p 1.86( 65.04%)d 0.00( 0.08%) 0.0000 -0.5905 0.0092 0.0001 0.0003 0.7198 -0.0149 0.0024 -0.0012 -0.3631 -0.0107 -0.0011 0.0047 0.0000 0.0000 0.0000 0.0000 0.0091 0.0121 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.0092 0.0219 0.0023 ( 50.79%) -0.7126* C 4 s( 36.15%)p 1.76( 63.73%)d 0.00( 0.13%) 0.0000 -0.6012 0.0066 0.0002 -0.0004 -0.6825 -0.0070 -0.0135 0.0020 0.4130 -0.0266 0.0009 0.0017 0.0000 0.0000 0.0000 0.0000 0.0159 0.0092 0.0000 0.0000 0.0000 0.0000 -0.0160 -0.0041 0.0255 -0.0009 58. (0.36791) BD*( 2) C 3- C 4 ( 47.29%) 0.6876* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 -0.0011 -0.0035 0.0095 0.0000 0.0000 0.0092 0.0050 -0.0062 -0.0054 0.0000 0.0000 0.0000 0.0000 ( 52.71%) -0.7260* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0084 0.0108 0.0024 0.0000 0.0000 -0.0207 -0.0042 0.0012 0.0004 0.0000 0.0000 0.0000 0.0000 59. (0.02163) BD*( 1) C 3- C 8 ( 48.89%) 0.6992* C 3 s( 34.32%)p 1.91( 65.61%)d 0.00( 0.08%) 0.0000 -0.5858 0.0064 0.0018 0.0002 -0.6926 0.0152 -0.0018 0.0020 -0.4196 -0.0091 -0.0008 0.0063 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0131 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0074 0.0212 0.0025 ( 51.11%) -0.7149* C 8 s( 35.54%)p 1.81( 64.33%)d 0.00( 0.14%) 0.0000 -0.5961 0.0071 -0.0004 0.0002 0.6668 0.0108 0.0113 0.0003 0.4448 -0.0251 0.0001 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0177 -0.0100 0.0000 0.0000 0.0000 0.0000 -0.0158 -0.0036 0.0261 -0.0007 60. (0.01683) BD*( 1) C 4- C 5 ( 50.26%) 0.7090* C 4 s( 36.00%)p 1.77( 63.89%)d 0.00( 0.11%) 0.0000 0.5998 -0.0152 -0.0001 -0.0003 -0.0467 0.0403 0.0052 -0.0006 0.7967 -0.0114 0.0081 0.0061 0.0000 0.0000 0.0000 0.0000 0.0082 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.0099 -0.0243 0.0008 ( 49.74%) -0.7053* C 5 s( 35.94%)p 1.78( 63.91%)d 0.00( 0.15%) 0.0000 0.5994 -0.0108 -0.0029 -0.0001 -0.0023 0.0424 -0.0072 0.0008 -0.7982 0.0109 0.0046 -0.0052 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0259 0.0073 -0.0261 -0.0031 61. (0.01385) BD*( 1) C 4- H 13 ( 39.18%) 0.6259* C 4 s( 27.69%)p 2.61( 72.27%)d 0.00( 0.04%) 0.0000 -0.5259 -0.0181 -0.0001 0.0001 0.7283 0.0037 -0.0007 -0.0023 0.4384 0.0094 0.0009 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.0051 0.0141 0.0003 ( 60.82%) -0.7799* H 13 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0003 0.0011 -0.0246 -0.0133 0.0000 62. (0.02609) BD*( 1) C 5- C 6 ( 50.21%) 0.7086* C 5 s( 35.71%)p 1.80( 64.11%)d 0.00( 0.17%) 0.0000 -0.5973 0.0184 -0.0038 -0.0004 -0.6630 -0.0066 0.0116 -0.0015 -0.4468 0.0424 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0240 -0.0063 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.0006 0.0269 0.0022 ( 49.79%) -0.7056* C 6 s( 39.17%)p 1.55( 60.73%)d 0.00( 0.10%) 0.0000 -0.6257 0.0121 -0.0015 0.0001 0.6967 0.0235 0.0005 0.0008 0.3479 -0.0144 0.0096 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.0109 0.0000 0.0000 0.0000 0.0000 0.0022 -0.0094 0.0244 0.0003 63. (0.37938) BD*( 2) C 5- C 6 ( 51.69%) 0.7190* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0071 0.0128 -0.0049 0.0000 0.0000 0.0231 0.0023 -0.0022 0.0025 0.0000 0.0000 0.0000 0.0000 ( 48.31%) -0.6950* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0019 -0.0092 -0.0014 0.0000 0.0000 -0.0081 -0.0050 -0.0028 -0.0092 0.0000 0.0000 0.0000 0.0000 64. (0.01488) BD*( 1) C 5- H 12 ( 38.52%) 0.6206* C 5 s( 28.20%)p 2.54( 71.75%)d 0.00( 0.05%) 0.0000 -0.5305 -0.0228 0.0009 0.0003 0.7464 0.0081 -0.0039 0.0003 -0.4002 -0.0120 0.0013 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0107 0.0079 0.0000 0.0000 0.0000 0.0000 -0.0083 0.0044 0.0144 0.0016 ( 61.48%) -0.7841* H 12 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0008 0.0014 -0.0221 0.0113 0.0000 65. (0.02657) BD*( 1) C 6- C 7 ( 49.63%) 0.7045* C 6 s( 39.12%)p 1.55( 60.78%)d 0.00( 0.10%) 0.0000 0.6253 -0.0118 0.0028 0.0002 0.7157 0.0227 0.0001 0.0015 -0.3077 0.0165 -0.0091 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.0098 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0105 -0.0244 -0.0003 ( 50.37%) -0.7097* C 7 s( 35.52%)p 1.81( 64.30%)d 0.00( 0.17%) 0.0000 0.5957 -0.0191 0.0052 0.0002 -0.6881 -0.0038 0.0124 -0.0014 0.4092 -0.0427 0.0055 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0224 -0.0002 -0.0269 -0.0019 66. (0.03512) BD*( 1) C 6-Br 11 ( 50.32%) 0.7093* C 6 s( 21.51%)p 3.63( 78.12%)d 0.02( 0.37%) 0.0000 0.4629 0.0280 -0.0069 -0.0002 -0.0250 0.0011 0.0001 0.0000 0.8832 -0.0229 0.0074 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0464 -0.0054 -0.0366 0.0113 ( 49.68%) -0.7049*Br 11 s( 13.02%)p 6.65( 86.58%)d 0.03( 0.41%) 0.0000 0.0000 0.0000 0.3589 -0.0367 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0266 0.0016 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9285 -0.0543 0.0012 -0.0026 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0550 0.0022 -0.0012 0.0000 -0.0319 0.0001 -0.0007 67. (0.01585) BD*( 1) C 7- C 8 ( 49.56%) 0.7040* C 7 s( 36.10%)p 1.77( 63.76%)d 0.00( 0.15%) 0.0000 -0.6007 0.0094 0.0052 0.0002 -0.0468 0.0419 -0.0068 0.0002 0.7959 -0.0080 -0.0065 0.0054 0.0000 0.0000 0.0000 0.0000 -0.0069 0.0032 0.0000 0.0000 0.0000 0.0000 0.0266 -0.0071 0.0255 0.0027 ( 50.44%) -0.7102* C 8 s( 36.11%)p 1.77( 63.77%)d 0.00( 0.12%) 0.0000 -0.6007 0.0171 0.0011 -0.0004 -0.0059 0.0424 0.0050 -0.0009 -0.7973 0.0116 -0.0057 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0100 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0197 0.0104 0.0243 -0.0004 68. (0.27729) BD*( 2) C 7- C 8 ( 47.67%) 0.6905* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 -0.0189 -0.0143 0.0044 0.0000 0.0000 0.0159 -0.0015 0.0156 0.0039 0.0000 0.0000 0.0000 0.0000 ( 52.33%) -0.7234* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 -0.0108 0.0164 0.0023 0.0000 0.0000 0.0144 0.0000 -0.0160 -0.0069 0.0000 0.0000 0.0000 0.0000 69. (0.01526) BD*( 1) C 7- H 10 ( 38.46%) 0.6202* C 7 s( 28.23%)p 2.54( 71.72%)d 0.00( 0.05%) 0.0000 -0.5309 -0.0224 0.0000 -0.0002 -0.7217 -0.0062 0.0028 0.0002 -0.4429 -0.0135 0.0009 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0115 -0.0084 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0035 0.0142 0.0015 ( 61.54%) -0.7845* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0007 0.0014 0.0217 0.0123 0.0000 70. (0.01499) BD*( 1) C 8- H 9 ( 37.96%) 0.6161* C 8 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.04%) 0.0000 -0.5306 -0.0194 -0.0007 0.0001 -0.7442 -0.0085 0.0000 0.0008 0.4048 0.0050 0.0005 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0080 0.0087 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.0049 0.0137 0.0005 ( 62.04%) -0.7877* H 9 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0014 0.0015 0.0232 -0.0152 0.0000 71. (0.00184) RY ( 1) C 1 s( 6.07%)p14.97( 90.92%)d 0.50( 3.01%) 0.0000 0.0051 0.2067 0.1333 -0.0146 -0.0061 0.5598 -0.0807 -0.0258 0.0171 -0.7664 -0.0257 0.0171 0.0000 0.0000 0.0000 0.0000 0.0680 0.0069 0.0000 0.0000 0.0000 0.0000 -0.0528 -0.1192 -0.0888 0.0230 72. (0.00082) RY ( 2) C 1 s( 19.34%)p 2.96( 57.28%)d 1.21( 23.38%) 0.0000 0.0105 -0.2662 0.3496 0.0115 -0.0085 -0.5804 -0.2197 0.0280 -0.0047 -0.4309 0.0050 -0.0343 0.0000 0.0000 0.0000 0.0000 -0.2347 0.1233 0.0000 0.0000 0.0000 0.0000 0.3746 -0.0907 -0.1123 0.0487 73. (0.00043) RY ( 3) C 1 s( 0.00%)p 1.00( 54.86%)d 0.82( 45.14%) 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 -0.0016 0.6700 0.3148 -0.0246 0.0000 0.0000 -0.4481 -0.1632 -0.4477 0.1537 0.0000 0.0000 0.0000 0.0000 74. (0.00041) RY ( 4) C 1 s( 18.91%)p 1.24( 23.54%)d 3.04( 57.55%) 0.0000 -0.0097 0.3979 0.1692 0.0453 0.0161 0.3151 -0.0749 0.0741 -0.0010 0.3415 -0.0255 -0.0866 0.0000 0.0000 0.0000 0.0000 -0.4131 0.2117 0.0000 0.0000 0.0000 0.0000 0.5452 -0.2465 -0.0415 0.0164 75. (0.00013) RY ( 5) C 1 s( 7.79%)p 6.10( 47.53%)d 5.73( 44.68%) 0.0000 -0.0070 0.2679 -0.0739 -0.0256 -0.0198 -0.1867 -0.1859 -0.2591 -0.0196 0.0418 -0.5721 0.0946 0.0000 0.0000 0.0000 0.0000 0.5570 -0.1055 0.0000 0.0000 0.0000 0.0000 0.2663 -0.2313 -0.0280 -0.0141 76. (0.00008) RY ( 6) C 1 s( 0.00%)p 1.00( 6.85%)d13.59( 93.15%) 77. (0.00006) RY ( 7) C 1 s( 19.06%)p 3.26( 62.09%)d 0.99( 18.85%) 78. (0.00003) RY ( 8) C 1 s( 9.36%)p 1.89( 17.69%)d 7.80( 72.96%) 79. (0.00001) RY ( 9) C 1 s( 7.96%)p 5.76( 45.83%)d 5.81( 46.22%) 80. (0.00001) RY (10) C 1 s( 44.16%)p 1.03( 45.28%)d 0.24( 10.55%) 81. (0.00001) RY (11) C 1 s( 0.00%)p 1.00( 32.30%)d 2.10( 67.70%) 82. (0.00001) RY (12) C 1 s( 43.64%)p 0.63( 27.32%)d 0.67( 29.04%) 83. (0.00000) RY (13) C 1 s( 0.00%)p 1.00( 95.23%)d 0.05( 4.77%) 84. (0.00000) RY (14) C 1 s( 7.95%)p 2.66( 21.11%)d 8.92( 70.94%) 85. (0.00000) RY (15) C 1 s( 0.00%)p 1.00( 95.77%)d 0.04( 4.23%) 86. (0.00000) RY (16) C 1 s( 20.95%)p 2.77( 57.93%)d 1.01( 21.13%) 87. (0.00000) RY (17) C 1 s( 40.86%)p 0.41( 16.71%)d 1.04( 42.43%) 88. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 13.53%)d 6.39( 86.47%) 89. (0.00000) RY (19) C 1 s( 0.00%)p 1.00( 1.59%)d61.83( 98.41%) 90. (0.00000) RY (20) C 1 s( 42.25%)p 0.11( 4.76%)d 1.25( 52.99%) 91. (0.00000) RY (21) C 1 s( 11.18%)p 7.24( 80.92%)d 0.71( 7.90%) 92. (0.00000) RY (22) C 1 s( 0.57%)p 2.33( 1.34%)d99.99( 98.09%) 93. (0.01511) RY ( 1) C 2 s( 12.72%)p 6.82( 86.74%)d 0.04( 0.54%) 0.0000 0.0501 0.3528 -0.0158 -0.0026 0.0407 -0.8642 0.0082 -0.0076 -0.0323 0.3431 -0.0038 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0515 -0.0196 0.0000 0.0000 0.0000 0.0000 0.0289 0.0330 -0.0113 -0.0170 94. (0.00391) RY ( 2) C 2 s( 2.33%)p24.57( 57.18%)d17.40( 40.49%) 0.0000 0.0174 -0.0146 0.1508 0.0024 -0.0004 0.2694 0.0237 0.0097 -0.0201 0.6842 0.1329 0.1116 0.0000 0.0000 0.0000 0.0000 -0.3796 0.0123 0.0000 0.0000 0.0000 0.0000 -0.5046 0.0398 0.0216 0.0632 95. (0.00183) RY ( 3) C 2 s( 10.67%)p 4.14( 44.19%)d 4.23( 45.14%) 0.0000 0.0117 0.3122 -0.0947 -0.0121 0.0200 0.3390 -0.1206 -0.0151 0.0137 0.5308 -0.1479 -0.0890 0.0000 0.0000 0.0000 0.0000 0.3413 -0.2142 0.0000 0.0000 0.0000 0.0000 0.5254 -0.1129 -0.0080 -0.0157 96. (0.00181) RY ( 4) C 2 s( 0.00%)p 1.00( 26.76%)d 2.74( 73.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0464 -0.4805 0.0313 -0.1833 0.0000 0.0000 0.6454 0.1771 -0.4629 -0.2649 0.0000 0.0000 0.0000 0.0000 97. (0.00080) RY ( 5) C 2 s( 14.89%)p 1.39( 20.68%)d 4.33( 64.43%) 0.0000 -0.0008 0.3824 0.0465 -0.0215 0.0298 0.0814 -0.2483 -0.0669 -0.0172 -0.2069 0.2803 -0.1074 0.0000 0.0000 0.0000 0.0000 0.1716 -0.5551 0.0000 0.0000 0.0000 0.0000 -0.2992 0.4607 0.0700 0.0054 98. (0.00046) RY ( 6) C 2 s( 0.00%)p 1.00( 33.37%)d 2.00( 66.63%) 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 -0.0082 -0.5574 0.0875 -0.1236 0.0000 0.0000 0.1738 -0.1532 0.7798 0.0667 0.0000 0.0000 0.0000 0.0000 99. (0.00037) RY ( 7) C 2 s( 16.17%)p 1.69( 27.40%)d 3.49( 56.43%) 0.0000 0.0114 -0.2541 0.3106 -0.0239 -0.0013 -0.0536 0.0177 0.0427 0.0049 0.1560 0.2732 -0.4123 0.0000 0.0000 0.0000 0.0000 0.2062 0.3373 0.0000 0.0000 0.0000 0.0000 0.2067 0.4363 0.2312 0.3485 100. (0.00022) RY ( 8) C 2 s( 0.57%)p20.77( 11.77%)d99.99( 87.66%) 0.0000 -0.0037 -0.0518 0.0163 0.0520 0.0188 -0.0264 -0.2389 0.0852 -0.0077 0.1119 0.0890 0.1784 0.0000 0.0000 0.0000 0.0000 0.6422 0.3813 0.0000 0.0000 0.0000 0.0000 -0.3299 0.0244 -0.3051 -0.3411 101. (0.00019) RY ( 9) C 2 s( 34.37%)p 0.29( 9.98%)d 1.62( 55.65%) 0.0000 -0.0043 0.5638 -0.1397 -0.0794 0.0143 0.1348 -0.1389 -0.0146 -0.0087 -0.1590 -0.0347 0.1881 0.0000 0.0000 0.0000 0.0000 0.0240 0.4854 0.0000 0.0000 0.0000 0.0000 -0.1273 -0.1313 0.3538 0.4021 102. (0.00009) RY (10) C 2 s( 8.34%)p10.37( 86.53%)d 0.61( 5.12%) 103. (0.00007) RY (11) C 2 s( 0.00%)p 1.00( 30.87%)d 2.24( 69.13%) 104. (0.00002) RY (12) C 2 s( 0.00%)p 1.00( 9.83%)d 9.17( 90.17%) 105. (0.00002) RY (13) C 2 s( 26.34%)p 1.95( 51.44%)d 0.84( 22.21%) 106. (0.00001) RY (14) C 2 s( 42.32%)p 0.80( 33.95%)d 0.56( 23.73%) 107. (0.00001) RY (15) C 2 s( 25.75%)p 2.44( 62.77%)d 0.45( 11.48%) 108. (0.00001) RY (16) C 2 s( 1.50%)p27.63( 41.55%)d37.87( 56.95%) 109. (0.00000) RY (17) C 2 s( 49.58%)p 0.62( 30.78%)d 0.40( 19.64%) 110. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 36.32%)d 1.75( 63.68%) 111. (0.00000) RY (19) C 2 s( 0.00%)p 1.00( 98.37%)d 0.02( 1.63%) 112. (0.00000) RY (20) C 2 s( 49.02%)p 0.44( 21.43%)d 0.60( 29.55%) 113. (0.00000) RY (21) C 2 s( 5.57%)p 2.46( 13.71%)d14.51( 80.73%) 114. (0.00000) RY (22) C 2 s( 0.00%)p 1.00( 64.65%)d 0.55( 35.35%) 115. (0.00691) RY ( 1) C 3 s( 1.18%)p74.82( 88.36%)d 8.86( 10.46%) 0.0000 -0.0004 0.1077 0.0111 0.0095 -0.0024 -0.1730 -0.0071 -0.0161 -0.0196 0.9211 0.0673 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0421 -0.0184 0.0000 0.0000 0.0000 0.0000 -0.1798 0.2421 0.1008 -0.0373 116. (0.00477) RY ( 2) C 3 s( 2.31%)p36.95( 85.38%)d 5.33( 12.31%) 0.0000 0.0013 0.1381 -0.0631 -0.0059 -0.0198 -0.8944 0.1038 -0.0160 0.0077 -0.2051 -0.0058 0.0168 0.0000 0.0000 0.0000 0.0000 0.2698 -0.2202 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.0075 0.0360 0.0027 117. (0.00103) RY ( 3) C 3 s( 55.80%)p 0.34( 19.22%)d 0.45( 24.98%) 0.0000 0.0077 0.7464 0.0220 -0.0195 -0.0029 0.1965 -0.3146 -0.1089 0.0148 -0.1988 -0.0258 0.0483 0.0000 0.0000 0.0000 0.0000 0.2689 0.0932 0.0000 0.0000 0.0000 0.0000 -0.3002 0.2268 0.1647 0.0064 118. (0.00081) RY ( 4) C 3 s( 0.00%)p 1.00( 91.73%)d 0.09( 8.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.9448 -0.1547 -0.0247 0.0000 0.0000 -0.1372 0.0908 -0.1849 0.1465 0.0000 0.0000 0.0000 0.0000 119. (0.00068) RY ( 5) C 3 s( 18.81%)p 0.55( 10.41%)d 3.76( 70.78%) 0.0000 0.0057 0.4002 -0.1670 0.0008 0.0025 0.0416 -0.0411 0.0334 -0.0056 0.1922 -0.2415 0.0652 0.0000 0.0000 0.0000 0.0000 0.0623 -0.0602 0.0000 0.0000 0.0000 0.0000 0.8071 -0.2173 -0.0178 -0.0373 120. (0.00052) RY ( 6) C 3 s( 13.37%)p 2.85( 38.14%)d 3.63( 48.49%) 0.0000 0.0032 0.3596 0.0660 -0.0062 -0.0021 -0.1144 0.5792 -0.0671 0.0074 -0.0720 -0.0072 0.1517 0.0000 0.0000 0.0000 0.0000 -0.6216 0.2756 0.0000 0.0000 0.0000 0.0000 -0.0191 0.1305 0.0706 -0.0151 121. (0.00050) RY ( 7) C 3 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0113 0.0388 -0.0556 -0.0153 0.0000 0.0000 0.7821 0.6045 -0.1038 -0.0846 0.0000 0.0000 0.0000 0.0000 122. (0.00030) RY ( 8) C 3 s( 0.00%)p 1.00( 1.39%)d71.06( 98.61%) 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 -0.0064 0.1170 -0.0021 0.0115 0.0000 0.0000 0.0076 0.1849 0.9262 0.3065 0.0000 0.0000 0.0000 0.0000 123. (0.00029) RY ( 9) C 3 s( 1.50%)p42.55( 63.62%)d23.33( 34.88%) 0.0000 0.0000 0.0888 0.0835 -0.0098 0.0088 0.2820 0.5773 0.4713 0.0001 -0.0273 -0.0119 -0.0214 0.0000 0.0000 0.0000 0.0000 0.3410 -0.4387 0.0000 0.0000 0.0000 0.0000 -0.0333 0.1971 -0.0053 -0.0087 124. (0.00016) RY (10) C 3 s( 3.60%)p11.86( 42.73%)d14.89( 53.67%) 0.0000 0.0088 -0.0103 0.1875 0.0264 0.0153 -0.0720 -0.4257 0.3868 0.0037 -0.0650 -0.0142 0.2942 0.0000 0.0000 0.0000 0.0000 -0.4684 -0.4583 0.0000 0.0000 0.0000 0.0000 0.0484 0.1749 0.2603 -0.0809 125. (0.00014) RY (11) C 3 s( 5.81%)p 7.11( 41.31%)d 9.11( 52.89%) 0.0000 0.0212 -0.0096 0.2292 -0.0709 -0.0016 0.0236 0.0696 -0.0667 0.0006 -0.0374 0.5626 -0.2921 0.0000 0.0000 0.0000 0.0000 0.0773 0.0522 0.0000 0.0000 0.0000 0.0000 0.2242 -0.1458 0.6526 -0.1508 126. (0.00008) RY (12) C 3 s( 9.80%)p 5.65( 55.40%)d 3.55( 34.80%) 127. (0.00004) RY (13) C 3 s( 17.91%)p 0.81( 14.53%)d 3.77( 67.56%) 128. (0.00003) RY (14) C 3 s( 0.00%)p 1.00( 21.00%)d 3.76( 79.00%) 129. (0.00002) RY (15) C 3 s( 28.35%)p 2.00( 56.76%)d 0.52( 14.88%) 130. (0.00001) RY (16) C 3 s( 4.19%)p10.01( 41.99%)d12.83( 53.82%) 131. (0.00000) RY (17) C 3 s( 45.18%)p 0.66( 29.60%)d 0.56( 25.22%) 132. (0.00000) RY (18) C 3 s( 0.00%)p 1.00( 80.27%)d 0.25( 19.73%) 133. (0.00000) RY (19) C 3 s( 84.30%)p 0.07( 5.61%)d 0.12( 10.09%) 134. (0.00000) RY (20) C 3 s( 7.98%)p 0.89( 7.07%)d10.65( 84.96%) 135. (0.00000) RY (21) C 3 s( 0.00%)p 1.00( 96.02%)d 0.04( 3.98%) 136. (0.00000) RY (22) C 3 s( 0.00%)p 1.00( 9.13%)d 9.95( 90.87%) 137. (0.00559) RY ( 1) C 4 s( 0.13%)p99.99( 85.05%)d99.99( 14.83%) 0.0000 0.0220 0.0174 0.0213 -0.0040 0.0170 -0.7848 -0.0357 -0.0236 0.0194 -0.4746 -0.0596 -0.0568 0.0000 0.0000 0.0000 0.0000 -0.2224 0.2627 0.0000 0.0000 0.0000 0.0000 -0.0987 0.1232 -0.0648 0.0263 138. (0.00138) RY ( 2) C 4 s( 1.08%)p83.68( 90.73%)d 7.55( 8.19%) 0.0000 0.0054 0.0911 -0.0498 -0.0051 -0.0191 -0.4156 -0.0346 0.0896 0.0278 0.8301 0.0606 -0.1771 0.0000 0.0000 0.0000 0.0000 -0.1919 0.1126 0.0000 0.0000 0.0000 0.0000 -0.0242 -0.1560 -0.0835 0.0223 139. (0.00112) RY ( 3) C 4 s( 0.00%)p 1.00( 74.51%)d 0.34( 25.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.7636 -0.3714 0.1554 0.0000 0.0000 -0.4420 -0.0490 0.1009 0.2167 0.0000 0.0000 0.0000 0.0000 140. (0.00057) RY ( 4) C 4 s( 0.00%)p 1.00( 17.23%)d 4.80( 82.77%) 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 0.0078 -0.3778 -0.1478 -0.0880 0.0000 0.0000 -0.2163 -0.2020 0.8152 0.2747 0.0000 0.0000 0.0000 0.0000 141. (0.00049) RY ( 5) C 4 s( 18.56%)p 1.05( 19.48%)d 3.34( 61.96%) 0.0000 -0.0008 0.4302 -0.0196 -0.0090 0.0012 0.3102 -0.0793 -0.1934 -0.0026 -0.0605 0.1518 0.1679 0.0000 0.0000 0.0000 0.0000 -0.6886 0.2956 0.0000 0.0000 0.0000 0.0000 -0.1378 -0.1190 0.1363 -0.0795 142. (0.00035) RY ( 6) C 4 s( 2.73%)p 8.03( 21.93%)d27.57( 75.33%) 0.0000 0.0038 0.1251 0.1051 -0.0252 0.0022 0.0963 0.1298 0.1496 -0.0036 0.0673 -0.0998 -0.3954 0.0000 0.0000 0.0000 0.0000 -0.0726 -0.1848 0.0000 0.0000 0.0000 0.0000 -0.6084 0.5548 0.1725 -0.0788 143. (0.00026) RY ( 7) C 4 s( 23.21%)p 1.90( 44.19%)d 1.40( 32.60%) 0.0000 -0.0144 0.4814 0.0077 -0.0048 0.0000 0.0235 -0.0051 -0.1214 0.0122 -0.0218 -0.6509 -0.0482 0.0000 0.0000 0.0000 0.0000 -0.0441 -0.2752 0.0000 0.0000 0.0000 0.0000 0.0969 -0.0552 -0.4623 0.1491 144. (0.00012) RY ( 8) C 4 s( 24.16%)p 0.61( 14.76%)d 2.53( 61.08%) 0.0000 0.0307 0.4710 0.1204 0.0655 0.0196 -0.0926 -0.1874 0.1845 0.0161 -0.0457 -0.1664 -0.1987 0.0000 0.0000 0.0000 0.0000 0.3004 0.0996 0.0000 0.0000 0.0000 0.0000 0.2587 -0.1475 0.6054 -0.2354 145. (0.00010) RY ( 9) C 4 s( 2.33%)p28.66( 66.86%)d13.20( 30.81%) 146. (0.00007) RY (10) C 4 s( 0.00%)p 1.00( 20.26%)d 3.94( 79.74%) 147. (0.00005) RY (11) C 4 s( 4.70%)p14.02( 65.95%)d 6.24( 29.34%) 148. (0.00003) RY (12) C 4 s( 45.87%)p 0.24( 11.17%)d 0.94( 42.96%) 149. (0.00002) RY (13) C 4 s( 17.93%)p 1.39( 24.85%)d 3.19( 57.21%) 150. (0.00001) RY (14) C 4 s( 31.10%)p 1.86( 57.88%)d 0.35( 11.02%) 151. (0.00001) RY (15) C 4 s( 0.00%)p 1.00( 29.32%)d 2.41( 70.68%) 152. (0.00000) RY (16) C 4 s( 36.50%)p 1.23( 44.91%)d 0.51( 18.59%) 153. (0.00000) RY (17) C 4 s( 13.42%)p 1.61( 21.59%)d 4.84( 64.99%) 154. (0.00000) RY (18) C 4 s( 37.21%)p 0.24( 8.76%)d 1.45( 54.02%) 155. (0.00000) RY (19) C 4 s( 0.00%)p 1.00( 54.88%)d 0.82( 45.12%) 156. (0.00000) RY (20) C 4 s( 0.00%)p 1.00( 66.83%)d 0.50( 33.17%) 157. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 37.00%)d 1.70( 63.00%) 158. (0.00000) RY (22) C 4 s( 41.22%)p 0.53( 21.99%)d 0.89( 36.78%) 159. (0.00662) RY ( 1) C 5 s( 1.34%)p66.41( 89.09%)d 7.13( 9.57%) 0.0000 0.0233 0.1122 0.0166 -0.0038 0.0356 -0.6542 0.0334 -0.0219 -0.0093 0.6733 0.0779 0.0251 0.0000 0.0000 0.0000 0.0000 0.1039 -0.2340 0.0000 0.0000 0.0000 0.0000 -0.0532 -0.1487 -0.0583 -0.0425 160. (0.00244) RY ( 2) C 5 s( 0.78%)p99.99( 93.70%)d 7.09( 5.52%) 0.0000 -0.0056 -0.0202 0.0856 0.0027 0.0203 0.6500 -0.0526 -0.0067 0.0403 0.7004 -0.1163 -0.0744 0.0000 0.0000 0.0000 0.0000 -0.1068 0.1627 0.0000 0.0000 0.0000 0.0000 -0.0336 -0.1180 0.0427 0.0203 161. (0.00130) RY ( 3) C 5 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.8794 0.2467 0.0229 0.0000 0.0000 -0.3700 0.0008 -0.0668 -0.1547 0.0000 0.0000 0.0000 0.0000 162. (0.00068) RY ( 4) C 5 s( 55.27%)p 0.16( 8.58%)d 0.65( 36.15%) 0.0000 0.0079 0.7245 0.1666 0.0055 0.0099 0.1780 0.1292 -0.0892 -0.0082 -0.1005 -0.1028 0.0929 0.0000 0.0000 0.0000 0.0000 0.4897 -0.1487 0.0000 0.0000 0.0000 0.0000 -0.1662 -0.1395 0.2048 0.1027 163. (0.00056) RY ( 5) C 5 s( 13.57%)p 1.33( 17.99%)d 5.04( 68.44%) 0.0000 0.0107 0.3537 -0.0428 0.0930 0.0190 -0.0114 0.2591 0.1532 -0.0233 0.0358 0.0880 0.2816 0.0000 0.0000 0.0000 0.0000 -0.3870 0.0568 0.0000 0.0000 0.0000 0.0000 0.7160 -0.0610 0.1206 0.0227 164. (0.00037) RY ( 6) C 5 s( 0.00%)p 1.00( 7.98%)d11.53( 92.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0957 0.2649 0.0203 0.0000 0.0000 0.1080 0.2785 0.8421 0.3491 0.0000 0.0000 0.0000 0.0000 165. (0.00022) RY ( 7) C 5 s( 10.18%)p 6.98( 71.01%)d 1.85( 18.82%) 0.0000 -0.0124 -0.0758 0.3094 -0.0112 -0.0082 0.0972 0.1136 0.2098 0.0090 -0.0307 0.6688 0.4420 0.0000 0.0000 0.0000 0.0000 0.0266 0.1620 0.0000 0.0000 0.0000 0.0000 -0.2619 -0.2185 -0.2017 -0.0650 166. (0.00019) RY ( 8) C 5 s( 0.00%)p 1.00( 33.34%)d 2.00( 66.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0140 0.4307 -0.3389 0.1811 0.0000 0.0000 0.6586 -0.1830 -0.1458 0.4221 0.0000 0.0000 0.0000 0.0000 167. (0.00013) RY ( 9) C 5 s( 5.62%)p 5.86( 32.95%)d10.93( 61.43%) 0.0000 -0.0107 0.2024 -0.0745 -0.0979 -0.0014 -0.1637 -0.2359 -0.1488 -0.0073 -0.0454 -0.3908 0.2647 0.0000 0.0000 0.0000 0.0000 -0.0209 0.5948 0.0000 0.0000 0.0000 0.0000 -0.0393 -0.2578 -0.3903 -0.1994 168. (0.00005) RY (10) C 5 s( 39.05%)p 0.61( 23.89%)d 0.95( 37.07%) 169. (0.00003) RY (11) C 5 s( 7.85%)p 3.90( 30.61%)d 7.84( 61.54%) 170. (0.00001) RY (12) C 5 s( 36.91%)p 0.66( 24.43%)d 1.05( 38.66%) 171. (0.00001) RY (13) C 5 s( 25.66%)p 2.07( 53.13%)d 0.83( 21.21%) 172. (0.00000) RY (14) C 5 s( 25.49%)p 0.41( 10.56%)d 2.51( 63.95%) 173. (0.00000) RY (15) C 5 s( 6.34%)p 8.31( 52.66%)d 6.47( 41.00%) 174. (0.00000) RY (16) C 5 s( 0.00%)p 1.00( 74.16%)d 0.35( 25.84%) 175. (0.00000) RY (17) C 5 s( 13.38%)p 3.85( 51.59%)d 2.62( 35.03%) 176. (0.00000) RY (18) C 5 s( 0.00%)p 1.00( 5.24%)d18.09( 94.76%) 177. (0.00000) RY (19) C 5 s( 11.98%)p 1.85( 22.21%)d 5.49( 65.81%) 178. (0.00000) RY (20) C 5 s( 46.75%)p 0.38( 17.82%)d 0.76( 35.43%) 179. (0.00000) RY (21) C 5 s( 0.00%)p 1.00( 81.00%)d 0.23( 19.00%) 180. (0.00000) RY (22) C 5 s( 0.00%)p 1.00( 14.87%)d 5.73( 85.13%) 181. (0.00656) RY ( 1) C 6 s( 1.90%)p47.06( 89.27%)d 4.66( 8.83%) 0.0000 -0.0025 0.0334 0.1335 0.0039 -0.0019 -0.0189 -0.0115 0.0103 0.0339 0.9436 -0.0231 -0.0049 0.0000 0.0000 0.0000 0.0000 -0.0026 0.0125 0.0000 0.0000 0.0000 0.0000 -0.0282 0.2302 0.1789 -0.0488 182. (0.00519) RY ( 2) C 6 s( 0.00%)p 1.00( 87.15%)d 0.15( 12.85%) 0.0000 0.0002 0.0033 -0.0028 0.0052 0.0382 -0.9305 -0.0591 -0.0164 0.0017 -0.0195 0.0024 -0.0043 0.0000 0.0000 0.0000 0.0000 0.3530 0.0585 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.0013 0.0025 -0.0005 183. (0.00267) RY ( 3) C 6 s( 0.00%)p 1.00( 43.17%)d 1.32( 56.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 -0.6524 -0.0682 0.0384 0.0000 0.0000 0.0198 0.0248 0.7523 -0.0372 0.0000 0.0000 0.0000 0.0000 184. (0.00073) RY ( 4) C 6 s( 42.20%)p 0.08( 3.54%)d 1.29( 54.26%) 0.0000 0.0235 0.4698 0.4481 -0.0002 -0.0008 0.0066 0.0036 -0.0079 0.0115 -0.0019 0.1713 -0.0761 0.0000 0.0000 0.0000 0.0000 0.0550 -0.0152 0.0000 0.0000 0.0000 0.0000 0.6769 -0.2731 0.0500 -0.0632 185. (0.00062) RY ( 5) C 6 s( 0.00%)p 1.00( 0.62%)d99.99( 99.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0091 -0.0079 -0.0499 0.0595 0.0000 0.0000 0.8421 0.5305 -0.0532 0.0204 0.0000 0.0000 0.0000 0.0000 186. (0.00047) RY ( 6) C 6 s( 0.05%)p99.99( 14.08%)d99.99( 85.87%) 0.0000 0.0008 0.0057 0.0142 0.0165 -0.0088 -0.3544 0.0009 -0.1216 -0.0002 -0.0104 0.0053 -0.0153 0.0000 0.0000 0.0000 0.0000 -0.9041 -0.1945 0.0000 0.0000 0.0000 0.0000 0.0579 0.0103 0.0083 -0.0034 187. (0.00035) RY ( 7) C 6 s( 15.72%)p 1.16( 18.21%)d 4.20( 66.07%) 0.0000 0.0198 0.1144 0.3790 -0.0097 0.0001 0.0123 -0.0326 0.0199 0.0054 -0.3145 -0.2703 -0.0920 0.0000 0.0000 0.0000 0.0000 -0.0060 0.0576 0.0000 0.0000 0.0000 0.0000 -0.1269 0.5205 0.5488 -0.2630 188. (0.00021) RY ( 8) C 6 s( 0.36%)p38.26( 13.90%)d99.99( 85.74%) 0.0000 0.0018 0.0502 -0.0253 0.0217 -0.0095 -0.0095 0.3572 0.0946 -0.0031 -0.0100 0.0401 -0.0232 0.0000 0.0000 0.0000 0.0000 0.1850 -0.9021 0.0000 0.0000 0.0000 0.0000 -0.0440 0.0694 0.0483 -0.0163 189. (0.00011) RY ( 9) C 6 s( 10.74%)p 1.96( 21.02%)d 6.36( 68.25%) 0.0000 0.0139 0.2562 -0.0746 0.1896 0.0016 0.0088 0.0107 -0.0490 -0.0278 0.0405 0.1732 -0.4185 0.0000 0.0000 0.0000 0.0000 -0.0256 0.0373 0.0000 0.0000 0.0000 0.0000 -0.4699 -0.5376 0.4081 -0.0640 190. (0.00007) RY (10) C 6 s( 0.00%)p 1.00( 79.93%)d 0.25( 20.07%) 191. (0.00004) RY (11) C 6 s( 37.61%)p 0.62( 23.42%)d 1.04( 38.98%) 192. (0.00004) RY (12) C 6 s( 3.28%)p24.58( 80.55%)d 4.94( 16.17%) 193. (0.00003) RY (13) C 6 s( 1.55%)p61.85( 95.98%)d 1.59( 2.47%) 194. (0.00001) RY (14) C 6 s( 48.24%)p 0.84( 40.48%)d 0.23( 11.27%) 195. (0.00001) RY (15) C 6 s( 35.92%)p 0.75( 26.96%)d 1.03( 37.12%) 196. (0.00000) RY (16) C 6 s( 0.00%)p 1.00( 64.57%)d 0.55( 35.43%) 197. (0.00000) RY (17) C 6 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 198. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 50.79%)d 0.97( 49.21%) 199. (0.00000) RY (19) C 6 s( 0.00%)p 1.00( 24.14%)d 3.14( 75.86%) 200. (0.00000) RY (20) C 6 s( 88.52%)p 0.04( 3.41%)d 0.09( 8.06%) 201. (0.00000) RY (21) C 6 s( 7.53%)p 6.88( 51.85%)d 5.39( 40.62%) 202. (0.00000) RY (22) C 6 s( 6.57%)p 4.65( 30.56%)d 9.57( 62.87%) 203. (0.00653) RY ( 1) C 7 s( 1.54%)p57.32( 88.28%)d 6.61( 10.18%) 0.0000 0.0225 0.1216 0.0085 -0.0057 -0.0361 0.5743 -0.0357 0.0203 -0.0091 0.7388 0.0566 0.0305 0.0000 0.0000 0.0000 0.0000 -0.1187 0.2537 0.0000 0.0000 0.0000 0.0000 -0.0446 -0.1254 -0.0608 -0.0445 204. (0.00226) RY ( 2) C 7 s( 0.61%)p99.99( 93.06%)d10.42( 6.33%) 0.0000 -0.0062 -0.0099 0.0767 0.0082 -0.0228 -0.7105 0.0585 0.0169 0.0376 0.6289 -0.1271 -0.0921 0.0000 0.0000 0.0000 0.0000 0.1209 -0.1692 0.0000 0.0000 0.0000 0.0000 -0.0401 -0.1222 0.0542 0.0248 205. (0.00116) RY ( 3) C 7 s( 0.00%)p 1.00( 82.04%)d 0.22( 17.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 0.8742 0.2344 0.0311 0.0000 0.0000 0.3714 0.0335 -0.1116 -0.1677 0.0000 0.0000 0.0000 0.0000 206. (0.00063) RY ( 4) C 7 s( 42.02%)p 0.21( 9.03%)d 1.16( 48.94%) 0.0000 0.0058 0.6309 0.1488 0.0020 -0.0055 -0.1800 -0.0764 0.1268 -0.0030 -0.1252 -0.1423 0.0082 0.0000 0.0000 0.0000 0.0000 -0.5916 0.1770 0.0000 0.0000 0.0000 0.0000 -0.2361 -0.0822 0.1867 0.1034 207. (0.00053) RY ( 5) C 7 s( 24.76%)p 0.68( 16.89%)d 2.36( 58.35%) 0.0000 0.0128 0.4967 -0.0273 -0.0039 -0.0190 -0.0194 -0.2622 -0.1454 -0.0252 0.0080 0.0150 0.2782 0.0000 0.0000 0.0000 0.0000 0.3430 0.0042 0.0000 0.0000 0.0000 0.0000 0.6548 -0.0751 0.1709 0.0477 208. (0.00040) RY ( 6) C 7 s( 0.00%)p 1.00( 13.05%)d 6.66( 86.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.0535 0.3572 -0.0047 0.0000 0.0000 0.0137 -0.2928 0.8688 0.1697 0.0000 0.0000 0.0000 0.0000 209. (0.00021) RY ( 7) C 7 s( 16.18%)p 3.71( 60.01%)d 1.47( 23.81%) 0.0000 -0.0088 -0.0746 0.3853 -0.0880 0.0087 -0.0595 -0.1146 -0.2517 0.0038 -0.0241 0.4722 0.5444 0.0000 0.0000 0.0000 0.0000 -0.1028 -0.2286 0.0000 0.0000 0.0000 0.0000 -0.2095 -0.3225 -0.1604 -0.0399 210. (0.00014) RY ( 8) C 7 s( 0.00%)p 1.00( 32.20%)d 2.11( 67.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0121 -0.4482 0.2878 -0.1955 0.0000 0.0000 0.6875 -0.1159 -0.0570 -0.4342 0.0000 0.0000 0.0000 0.0000 211. (0.00014) RY ( 9) C 7 s( 3.51%)p14.40( 50.54%)d13.09( 45.95%) 0.0000 -0.0032 0.1384 -0.0347 -0.1214 0.0036 0.2116 0.2429 0.1864 -0.0112 -0.0338 -0.5688 0.2049 0.0000 0.0000 0.0000 0.0000 -0.0100 -0.5476 0.0000 0.0000 0.0000 0.0000 0.0193 -0.2709 -0.2597 -0.1354 212. (0.00005) RY (10) C 7 s( 28.72%)p 0.82( 23.44%)d 1.67( 47.84%) 213. (0.00003) RY (11) C 7 s( 12.67%)p 2.28( 28.94%)d 4.61( 58.39%) 214. (0.00001) RY (12) C 7 s( 47.29%)p 0.74( 35.16%)d 0.37( 17.55%) 215. (0.00001) RY (13) C 7 s( 5.22%)p 8.85( 46.24%)d 9.29( 48.53%) 216. (0.00001) RY (14) C 7 s( 0.00%)p 1.00( 74.15%)d 0.35( 25.85%) 217. (0.00000) RY (15) C 7 s( 29.90%)p 0.55( 16.31%)d 1.80( 53.79%) 218. (0.00000) RY (16) C 7 s( 20.45%)p 1.89( 38.62%)d 2.00( 40.93%) 219. (0.00000) RY (17) C 7 s( 16.15%)p 1.49( 24.12%)d 3.70( 59.73%) 220. (0.00000) RY (18) C 7 s( 0.00%)p 1.00( 1.76%)d55.73( 98.24%) 221. (0.00000) RY (19) C 7 s( 39.60%)p 0.60( 23.61%)d 0.93( 36.79%) 222. (0.00000) RY (20) C 7 s( 0.00%)p 1.00( 5.89%)d15.99( 94.11%) 223. (0.00000) RY (21) C 7 s( 0.00%)p 1.00( 90.96%)d 0.10( 9.04%) 224. (0.00000) RY (22) C 7 s( 11.51%)p 3.99( 45.99%)d 3.69( 42.50%) 225. (0.00672) RY ( 1) C 8 s( 0.21%)p99.99( 88.08%)d56.15( 11.71%) 0.0000 0.0222 0.0330 0.0205 0.0091 -0.0233 0.7123 0.0014 0.0276 0.0131 -0.6082 -0.0245 -0.0382 0.0000 0.0000 0.0000 0.0000 0.1645 -0.2066 0.0000 0.0000 0.0000 0.0000 -0.1470 0.1528 -0.0452 0.0179 226. (0.00267) RY ( 2) C 8 s( 0.21%)p99.99( 88.21%)d55.67( 11.59%) 0.0000 -0.0083 0.0206 0.0337 -0.0212 -0.0112 -0.5472 -0.0856 0.0277 -0.0340 -0.7525 0.0124 0.0834 0.0000 0.0000 0.0000 0.0000 -0.2518 0.1770 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0947 0.1042 -0.0304 227. (0.00101) RY ( 3) C 8 s( 0.00%)p 1.00( 70.83%)d 0.41( 29.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0129 0.7362 -0.3850 0.1337 0.0000 0.0000 0.4178 0.0801 0.1890 0.2738 0.0000 0.0000 0.0000 0.0000 228. (0.00053) RY ( 4) C 8 s( 45.11%)p 0.22( 9.87%)d 1.00( 45.02%) 0.0000 0.0031 0.6650 -0.0917 -0.0214 -0.0043 -0.2117 0.1005 0.1786 0.0115 -0.0756 0.0451 0.0634 0.0000 0.0000 0.0000 0.0000 0.5822 -0.1979 0.0000 0.0000 0.0000 0.0000 0.1216 -0.1857 0.1322 -0.0731 229. (0.00037) RY ( 5) C 8 s( 0.00%)p 1.00( 12.35%)d 7.10( 87.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.3468 -0.0275 -0.0476 0.0000 0.0000 -0.0410 0.2545 0.8392 0.3253 0.0000 0.0000 0.0000 0.0000 230. (0.00037) RY ( 6) C 8 s( 4.11%)p 4.24( 17.43%)d19.08( 78.45%) 0.0000 -0.0010 0.1697 0.0919 0.0621 0.0015 -0.1505 -0.1112 -0.0959 -0.0079 0.1408 -0.0820 -0.3217 0.0000 0.0000 0.0000 0.0000 0.1821 0.1217 0.0000 0.0000 0.0000 0.0000 -0.7463 0.4138 0.0742 -0.0538 231. (0.00028) RY ( 7) C 8 s( 23.98%)p 1.75( 42.01%)d 1.42( 34.01%) 0.0000 0.0058 0.4813 -0.0422 0.0795 -0.0085 0.1773 -0.0093 -0.1971 0.0212 -0.0269 -0.1705 -0.5652 0.0000 0.0000 0.0000 0.0000 -0.2928 0.3859 0.0000 0.0000 0.0000 0.0000 0.3154 -0.0514 -0.0562 0.0135 232. (0.00017) RY ( 8) C 8 s( 3.63%)p12.51( 45.41%)d14.04( 50.96%) 0.0000 0.0221 -0.0997 0.1609 0.0003 -0.0082 0.0029 0.0623 -0.3258 -0.0029 -0.0196 0.4848 -0.3294 0.0000 0.0000 0.0000 0.0000 -0.0930 -0.3177 0.0000 0.0000 0.0000 0.0000 0.0304 -0.1469 0.5813 -0.1991 233. (0.00011) RY ( 9) C 8 s( 2.07%)p22.90( 47.42%)d24.39( 50.51%) 0.0000 0.0291 0.1256 0.0315 -0.0556 -0.0132 0.1097 0.2897 0.0368 0.0126 0.1066 -0.5203 0.3073 0.0000 0.0000 0.0000 0.0000 -0.2242 -0.0440 0.0000 0.0000 0.0000 0.0000 0.0777 0.3059 0.5775 -0.1405 234. (0.00006) RY (10) C 8 s( 0.00%)p 1.00( 45.01%)d 1.22( 54.99%) 235. (0.00005) RY (11) C 8 s( 22.29%)p 0.35( 7.80%)d 3.14( 69.91%) 236. (0.00004) RY (12) C 8 s( 13.56%)p 5.26( 71.34%)d 1.11( 15.10%) 237. (0.00001) RY (13) C 8 s( 16.35%)p 2.69( 43.96%)d 2.43( 39.69%) 238. (0.00001) RY (14) C 8 s( 0.00%)p 1.00( 23.62%)d 3.23( 76.38%) 239. (0.00001) RY (15) C 8 s( 15.91%)p 2.47( 39.30%)d 2.82( 44.79%) 240. (0.00000) RY (16) C 8 s( 41.58%)p 0.57( 23.77%)d 0.83( 34.65%) 241. (0.00000) RY (17) C 8 s( 64.67%)p 0.37( 23.95%)d 0.18( 11.38%) 242. (0.00000) RY (18) C 8 s( 0.00%)p 1.00( 6.68%)d13.97( 93.32%) 243. (0.00000) RY (19) C 8 s( 0.00%)p 1.00( 85.29%)d 0.17( 14.71%) 244. (0.00000) RY (20) C 8 s( 0.00%)p 1.00( 56.27%)d 0.78( 43.73%) 245. (0.00000) RY (21) C 8 s( 36.37%)p 0.18( 6.40%)d 1.57( 57.23%) 246. (0.00000) RY (22) C 8 s( 10.12%)p 4.47( 45.18%)d 4.42( 44.71%) 247. (0.00095) RY ( 1) H 9 s( 94.97%)p 0.05( 5.03%) 0.0067 0.9741 -0.0273 0.0990 -0.2012 0.0000 248. (0.00033) RY ( 2) H 9 s( 66.56%)p 0.50( 33.44%) -0.0134 0.1010 0.8094 -0.5699 0.0984 0.0000 249. (0.00011) RY ( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 250. (0.00009) RY ( 4) H 9 s( 6.53%)p14.31( 93.47%) 251. (0.00003) RY ( 5) H 9 s( 32.02%)p 2.12( 67.98%) 252. (0.00087) RY ( 1) H 10 s( 95.20%)p 0.05( 4.80%) 0.0061 0.9751 -0.0323 0.1985 0.0928 0.0000 253. (0.00026) RY ( 2) H 10 s( 55.40%)p 0.80( 44.60%) -0.0155 0.1731 0.7238 -0.5682 -0.3509 0.0000 254. (0.00015) RY ( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 255. (0.00008) RY ( 4) H 10 s( 0.18%)p99.99( 99.82%) 256. (0.00005) RY ( 5) H 10 s( 49.28%)p 1.03( 50.72%) 257. (0.00313) RY ( 1)Br 11 s( 0.00%)p 1.00( 31.55%)d 2.17( 68.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 -0.5570 -0.0139 0.0695 0.0162 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0179 0.0021 0.0010 0.0000 0.8258 0.0321 -0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 258. (0.00101) RY ( 2)Br 11 s( 0.03%)p99.99( 69.81%)d99.99( 30.16%) 0.0000 0.0000 0.0000 0.0005 0.0164 -0.0043 -0.0005 0.0000 0.0003 0.0000 0.0000 -0.0071 -0.8194 0.1591 -0.0332 0.0136 -0.0002 0.0000 0.0000 -0.0022 -0.0067 0.0045 -0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4992 -0.2274 -0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.0113 0.0004 0.0000 -0.0011 -0.0053 -0.0003 259. (0.00051) RY ( 3)Br 11 s( 2.21%)p31.53( 69.80%)d12.65( 27.99%) 0.0000 0.0000 0.0000 -0.0156 -0.0887 0.1182 0.0062 -0.0002 -0.0039 0.0000 0.0000 -0.0022 0.0094 -0.0099 -0.0097 0.0013 0.0000 0.0000 0.0000 0.0769 -0.8196 -0.0749 0.1191 -0.0133 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0050 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2892 0.1144 0.0148 0.0000 -0.4242 -0.0543 0.0065 260. (0.00015) RY ( 4)Br 11 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0378 -0.0069 -0.0114 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9094 0.4103 0.0099 0.0000 0.0438 0.0316 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 261. (0.00009) RY ( 5)Br 11 s( 6.30%)p 0.27( 1.70%)d14.60( 92.00%) 262. (0.00007) RY ( 6)Br 11 s( 0.03%)p99.99( 12.62%)d99.99( 87.35%) 263. (0.00003) RY ( 7)Br 11 s( 15.52%)p 3.30( 51.18%)d 2.15( 33.30%) 264. (0.00001) RY ( 8)Br 11 s( 0.00%)p 1.00( 66.19%)d 0.51( 33.81%) 265. (0.00001) RY ( 9)Br 11 s( 5.44%)p12.44( 67.60%)d 4.96( 26.97%) 266. (0.00001) RY (10)Br 11 s( 54.08%)p 0.44( 23.76%)d 0.41( 22.16%) 267. (0.00001) RY (11)Br 11 s( 12.03%)p 2.71( 32.55%)d 4.61( 55.42%) 268. (0.00000) RY (12)Br 11 s( 27.07%)p 1.80( 48.67%)d 0.90( 24.26%) 269. (0.00000) RY (13)Br 11 s( 0.00%)p 1.00( 85.15%)d 0.17( 14.85%) 270. (0.00000) RY (14)Br 11 s( 0.21%)p99.99( 69.52%)d99.99( 30.27%) 271. (0.00000) RY (15)Br 11 s( 51.35%)p 0.85( 43.43%)d 0.10( 5.22%) 272. (0.00000) RY (16)Br 11 s( 46.59%)p 0.13( 5.96%)d 1.02( 47.45%) 273. (0.00000) RY (17)Br 11 s( 99.44%)p 0.01( 0.51%)d 0.00( 0.05%) 274. (0.00000) RY (18)Br 11 s( 25.91%)p 2.81( 72.81%)d 0.05( 1.28%) 275. (0.00000) RY (19)Br 11 s( 68.29%)p 0.40( 27.51%)d 0.06( 4.20%) 276. (0.00000) RY (20)Br 11 s( 0.00%)p 1.00( 46.97%)d 1.13( 53.03%) 277. (0.00000) RY (21)Br 11 s( 0.00%)p 1.00( 54.05%)d 0.85( 45.95%) 278. (0.00000) RY (22)Br 11 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 279. (0.00000) RY (23)Br 11 s( 21.65%)p 2.03( 43.89%)d 1.59( 34.46%) 280. (0.00000) RY (24)Br 11 s( 7.96%)p 4.66( 37.06%)d 6.91( 54.99%) 281. (0.00000) RY (25)Br 11 s( 8.53%)p 5.45( 46.45%)d 5.28( 45.03%) 282. (0.00000) RY (26)Br 11 s( 0.00%)p 1.00( 1.00%)d99.16( 99.00%) 283. (0.00000) RY (27)Br 11 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 284. (0.00000) RY (28)Br 11 s( 0.60%)p99.99( 69.49%)d49.64( 29.91%) 285. (0.00000) RY (29)Br 11 s( 0.00%)p 1.00( 57.12%)d 0.75( 42.88%) 286. (0.00000) RY (30)Br 11 s( 0.00%)p 1.00( 63.53%)d 0.57( 36.47%) 287. (0.00000) RY (31)Br 11 s( 2.24%)p27.30( 61.27%)d16.26( 36.49%) 288. (0.00000) RY (32)Br 11 s( 16.03%)p 1.01( 16.12%)d 4.23( 67.85%) 289. (0.00000) RY (33)Br 11 s( 17.10%)p 1.13( 19.27%)d 3.72( 63.63%) 290. (0.00000) RY (34)Br 11 s( 0.55%)p99.99( 98.97%)d 0.86( 0.48%) 291. (0.00000) RY (35)Br 11 s( 10.73%)p 0.99( 10.60%)d 7.33( 78.67%) 292. (0.00093) RY ( 1) H 12 s( 95.40%)p 0.05( 4.60%) 0.0060 0.9763 -0.0281 -0.2005 0.0761 0.0000 293. (0.00026) RY ( 2) H 12 s( 52.16%)p 0.92( 47.84%) -0.0161 0.1706 0.7016 0.6043 -0.3366 0.0000 294. (0.00015) RY ( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 295. (0.00008) RY ( 4) H 12 s( 0.21%)p99.99( 99.79%) 296. (0.00005) RY ( 5) H 12 s( 52.29%)p 0.91( 47.71%) 297. (0.00078) RY ( 1) H 13 s( 92.41%)p 0.08( 7.59%) 0.0078 0.9607 -0.0327 -0.2097 -0.1787 0.0000 298. (0.00019) RY ( 2) H 13 s( 69.86%)p 0.43( 30.14%) -0.0142 0.1747 0.8172 0.5186 0.1801 0.0000 299. (0.00015) RY ( 3) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 300. (0.00008) RY ( 4) H 13 s( 7.59%)p12.18( 92.41%) 301. (0.00002) RY ( 5) H 13 s( 30.22%)p 2.31( 69.78%) 302. (0.00366) RY ( 1) O 14 s( 0.62%)p99.99( 97.92%)d 2.33( 1.45%) 0.0000 0.0002 0.0785 -0.0084 0.0020 0.0046 -0.4607 -0.0451 0.0016 0.0194 -0.8740 0.0259 0.0065 0.0000 0.0000 0.0000 0.0000 -0.0246 -0.0646 0.0000 0.0000 0.0000 0.0000 -0.0468 -0.0864 -0.0086 0.0020 303. (0.00099) RY ( 2) O 14 s( 0.00%)p 1.00( 98.42%)d 0.02( 1.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.9824 0.1360 -0.0102 0.0000 0.0000 0.0080 0.0786 -0.0942 -0.0269 0.0000 0.0000 0.0000 0.0000 304. (0.00042) RY ( 3) O 14 s( 12.09%)p 6.87( 83.06%)d 0.40( 4.85%) 0.0000 -0.0058 0.3476 -0.0063 -0.0001 0.0100 0.5631 -0.6124 -0.0467 0.0021 -0.2481 -0.2730 -0.0059 0.0000 0.0000 0.0000 0.0000 0.1193 0.0334 0.0000 0.0000 0.0000 0.0000 0.1082 -0.0416 -0.1336 0.0433 305. (0.00015) RY ( 4) O 14 s( 9.28%)p 1.54( 14.27%)d 8.24( 76.45%) 0.0000 0.0071 0.2950 -0.0742 0.0139 0.0023 -0.1858 0.0344 -0.0097 0.0444 0.1143 0.3021 -0.0240 0.0000 0.0000 0.0000 0.0000 0.6771 -0.1705 0.0000 0.0000 0.0000 0.0000 0.5037 -0.1502 0.0161 -0.0205 306. (0.00005) RY ( 5) O 14 s( 31.85%)p 0.40( 12.89%)d 1.74( 55.26%) 307. (0.00005) RY ( 6) O 14 s( 0.00%)p 1.00( 23.78%)d 3.20( 76.22%) 308. (0.00003) RY ( 7) O 14 s( 16.22%)p 3.32( 53.81%)d 1.85( 29.97%) 309. (0.00002) RY ( 8) O 14 s( 23.57%)p 2.20( 51.77%)d 1.05( 24.66%) 310. (0.00001) RY ( 9) O 14 s( 4.42%)p 4.93( 21.82%)d16.68( 73.75%) 311. (0.00000) RY (10) O 14 s( 0.00%)p 1.00( 73.74%)d 0.36( 26.26%) 312. (0.00000) RY (11) O 14 s( 3.45%)p26.46( 91.40%)d 1.49( 5.14%) 313. (0.00000) RY (12) O 14 s( 60.14%)p 0.44( 26.54%)d 0.22( 13.32%) 314. (0.00000) RY (13) O 14 s( 37.35%)p 1.55( 57.72%)d 0.13( 4.93%) 315. (0.00000) RY (14) O 14 s( 11.58%)p 5.82( 67.39%)d 1.82( 21.03%) 316. (0.00000) RY (15) O 14 s( 0.00%)p 1.00( 9.25%)d 9.81( 90.75%) 317. (0.00000) RY (16) O 14 s( 0.00%)p 1.00( 91.61%)d 0.09( 8.39%) 318. (0.00000) RY (17) O 14 s( 39.55%)p 0.39( 15.43%)d 1.14( 45.02%) 319. (0.00000) RY (18) O 14 s( 0.00%)p 1.00( 2.89%)d33.60( 97.11%) 320. (0.00000) RY (19) O 14 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 321. (0.00000) RY (20) O 14 s( 37.69%)p 0.06( 2.08%)d 1.60( 60.23%) 322. (0.00000) RY (21) O 14 s( 11.18%)p 0.35( 3.90%)d 7.60( 84.92%) 323. (0.00000) RY (22) O 14 s( 1.06%)p 0.63( 0.67%)d92.78( 98.27%) 324. (0.00128) RY ( 1) H 15 s( 98.12%)p 0.02( 1.88%) 0.0035 0.9906 -0.0023 -0.0387 -0.1313 0.0000 325. (0.00010) RY ( 2) H 15 s( 50.82%)p 0.97( 49.18%) -0.0109 0.0202 0.7125 -0.6225 0.3230 0.0000 326. (0.00006) RY ( 3) H 15 s( 27.14%)p 2.68( 72.86%) 327. (0.00002) RY ( 4) H 15 s( 0.00%)p 1.00(100.00%) 328. (0.00001) RY ( 5) H 15 s( 23.97%)p 3.17( 76.03%) 329. (0.00075) RY ( 1) H 16 s( 98.89%)p 0.01( 1.11%) 0.0031 0.9944 0.0004 -0.0892 -0.0096 0.0550 330. (0.00009) RY ( 2) H 16 s( 13.35%)p 6.49( 86.65%) 331. (0.00007) RY ( 3) H 16 s( 26.27%)p 2.81( 73.73%) 332. (0.00004) RY ( 4) H 16 s( 28.59%)p 2.50( 71.41%) 333. (0.00001) RY ( 5) H 16 s( 32.95%)p 2.04( 67.05%) 334. (0.00075) RY ( 1) H 17 s( 98.89%)p 0.01( 1.11%) 0.0031 0.9944 0.0004 -0.0892 -0.0096 -0.0550 335. (0.00009) RY ( 2) H 17 s( 13.35%)p 6.49( 86.65%) 336. (0.00007) RY ( 3) H 17 s( 26.27%)p 2.81( 73.73%) 337. (0.00004) RY ( 4) H 17 s( 28.59%)p 2.50( 71.41%) 338. (0.00001) RY ( 5) H 17 s( 32.95%)p 2.04( 67.05%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 25. LP ( 2)Br 11 -- -- 90.0 182.4 -- -- -- -- 26. LP ( 3)Br 11 -- -- 1.0 271.2 -- -- -- -- 27. LP ( 1) O 14 -- -- 90.0 330.5 -- -- -- -- 28. LP ( 2) O 14 -- -- 90.0 62.8 -- -- -- -- 29. BD ( 1) C 1- C 2 90.0 32.8 -- -- -- 90.0 214.4 1.6 35. BD ( 2) C 2- O 14 90.0 333.3 177.2 335.3 87.2 1.2 152.7 88.8 36. BD ( 1) C 3- C 4 90.0 151.0 90.0 153.5 2.5 90.0 329.6 1.5 37. BD ( 2) C 3- C 4 90.0 151.0 1.0 136.7 89.1 178.9 353.3 89.0 38. BD ( 1) C 3- C 8 90.0 32.3 90.0 30.9 1.3 -- -- -- 39. BD ( 1) C 4- C 5 90.0 91.9 90.0 93.5 1.6 90.0 270.0 2.0 41. BD ( 1) C 5- C 6 90.0 31.0 90.0 34.2 3.3 90.0 207.0 4.0 42. BD ( 2) C 5- C 6 90.0 31.0 1.2 8.5 88.9 1.1 230.5 88.9 44. BD ( 1) C 6- C 7 90.0 332.2 90.0 336.2 3.9 90.0 148.9 3.3 46. BD ( 1) C 7- C 8 90.0 271.3 90.0 273.2 1.9 90.0 89.5 1.8 47. BD ( 2) C 7- C 8 90.0 271.3 1.1 244.0 89.0 1.3 111.0 88.8 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 24. LP ( 1)Br 11 62. BD*( 1) C 5- C 6 0.88 1.22 0.029 24. LP ( 1)Br 11 65. BD*( 1) C 6- C 7 0.88 1.22 0.029 24. LP ( 1)Br 11 181. RY ( 1) C 6 1.14 1.84 0.041 25. LP ( 2)Br 11 62. BD*( 1) C 5- C 6 3.29 0.84 0.047 25. LP ( 2)Br 11 65. BD*( 1) C 6- C 7 3.31 0.84 0.047 25. LP ( 2)Br 11 182. RY ( 2) C 6 0.89 1.04 0.027 26. LP ( 3)Br 11 63. BD*( 2) C 5- C 6 11.97 0.29 0.053 26. LP ( 3)Br 11 183. RY ( 3) C 6 0.73 1.11 0.025 27. LP ( 1) O 14 50. BD*( 1) C 1- C 2 1.16 0.93 0.029 27. LP ( 1) O 14 54. BD*( 1) C 2- C 3 1.53 0.98 0.035 27. LP ( 1) O 14 93. RY ( 1) C 2 11.00 1.50 0.115 27. LP ( 1) O 14 105. RY (13) C 2 0.68 5.42 0.054 28. LP ( 2) O 14 50. BD*( 1) C 1- C 2 20.93 0.64 0.103 28. LP ( 2) O 14 54. BD*( 1) C 2- C 3 20.41 0.69 0.106 28. LP ( 2) O 14 94. RY ( 2) C 2 1.23 2.19 0.046 28. LP ( 2) O 14 95. RY ( 3) C 2 1.29 2.39 0.050 29. BD ( 1) C 1- C 2 59. BD*( 1) C 3- C 8 2.05 1.12 0.043 29. BD ( 1) C 1- C 2 116. RY ( 2) C 3 2.02 1.87 0.055 29. BD ( 1) C 1- C 2 302. RY ( 1) O 14 1.00 1.44 0.034 30. BD ( 1) C 1- H 15 54. BD*( 1) C 2- C 3 3.70 0.90 0.052 30. BD ( 1) C 1- H 15 55. BD*( 1) C 2- O 14 1.11 1.09 0.031 31. BD ( 1) C 1- H 16 55. BD*( 1) C 2- O 14 1.73 1.09 0.039 31. BD ( 1) C 1- H 16 56. BD*( 2) C 2- O 14 5.38 0.50 0.046 32. BD ( 1) C 1- H 17 55. BD*( 1) C 2- O 14 1.73 1.09 0.039 32. BD ( 1) C 1- H 17 56. BD*( 2) C 2- O 14 5.38 0.50 0.046 33. BD ( 1) C 2- C 3 51. BD*( 1) C 1- H 15 0.78 0.98 0.025 33. BD ( 1) C 2- C 3 57. BD*( 1) C 3- C 4 1.43 1.13 0.036 33. BD ( 1) C 2- C 3 59. BD*( 1) C 3- C 8 1.30 1.13 0.034 33. BD ( 1) C 2- C 3 60. BD*( 1) C 4- C 5 1.83 1.13 0.041 33. BD ( 1) C 2- C 3 67. BD*( 1) C 7- C 8 2.03 1.14 0.043 33. BD ( 1) C 2- C 3 71. RY ( 1) C 1 0.75 1.42 0.029 33. BD ( 1) C 2- C 3 137. RY ( 1) C 4 1.23 1.99 0.044 33. BD ( 1) C 2- C 3 225. RY ( 1) C 8 1.66 1.94 0.051 33. BD ( 1) C 2- C 3 297. RY ( 1) H 13 0.54 1.58 0.026 33. BD ( 1) C 2- C 3 302. RY ( 1) O 14 1.20 1.45 0.037 34. BD ( 1) C 2- O 14 50. BD*( 1) C 1- C 2 0.53 1.29 0.023 34. BD ( 1) C 2- O 14 54. BD*( 1) C 2- C 3 0.82 1.33 0.030 34. BD ( 1) C 2- O 14 57. BD*( 1) C 3- C 4 1.07 1.47 0.035 34. BD ( 1) C 2- O 14 116. RY ( 2) C 3 1.20 2.21 0.046 35. BD ( 2) C 2- O 14 52. BD*( 1) C 1- H 16 1.64 0.76 0.032 35. BD ( 2) C 2- O 14 53. BD*( 1) C 1- H 17 1.64 0.76 0.032 35. BD ( 2) C 2- O 14 58. BD*( 2) C 3- C 4 5.95 0.40 0.043 36. BD ( 1) C 3- C 4 54. BD*( 1) C 2- C 3 1.31 1.03 0.033 36. BD ( 1) C 3- C 4 55. BD*( 1) C 2- O 14 1.35 1.22 0.036 36. BD ( 1) C 3- C 4 59. BD*( 1) C 3- C 8 2.80 1.16 0.051 36. BD ( 1) C 3- C 4 60. BD*( 1) C 4- C 5 2.20 1.16 0.045 36. BD ( 1) C 3- C 4 61. BD*( 1) C 4- H 13 0.98 1.03 0.028 36. BD ( 1) C 3- C 4 64. BD*( 1) C 5- H 12 2.01 1.02 0.040 36. BD ( 1) C 3- C 4 70. BD*( 1) C 8- H 9 2.09 1.04 0.042 36. BD ( 1) C 3- C 4 93. RY ( 1) C 2 0.56 1.55 0.026 36. BD ( 1) C 3- C 4 95. RY ( 3) C 2 0.60 2.73 0.036 36. BD ( 1) C 3- C 4 159. RY ( 1) C 5 1.22 1.83 0.042 36. BD ( 1) C 3- C 4 160. RY ( 2) C 5 1.82 1.53 0.047 36. BD ( 1) C 3- C 4 225. RY ( 1) C 8 1.69 1.97 0.051 37. BD ( 2) C 3- C 4 56. BD*( 2) C 2- O 14 20.39 0.28 0.068 37. BD ( 2) C 3- C 4 58. BD*( 2) C 3- C 4 0.54 0.28 0.011 37. BD ( 2) C 3- C 4 63. BD*( 2) C 5- C 6 20.49 0.27 0.066 37. BD ( 2) C 3- C 4 68. BD*( 2) C 7- C 8 21.01 0.29 0.069 37. BD ( 2) C 3- C 4 96. RY ( 4) C 2 0.52 1.72 0.027 37. BD ( 2) C 3- C 4 161. RY ( 3) C 5 0.59 0.82 0.020 37. BD ( 2) C 3- C 4 227. RY ( 3) C 8 1.83 1.08 0.040 38. BD ( 1) C 3- C 8 50. BD*( 1) C 1- C 2 1.74 0.97 0.037 38. BD ( 1) C 3- C 8 54. BD*( 1) C 2- C 3 1.54 1.02 0.035 38. BD ( 1) C 3- C 8 57. BD*( 1) C 3- C 4 2.72 1.15 0.050 38. BD ( 1) C 3- C 8 61. BD*( 1) C 4- H 13 2.54 1.02 0.045 38. BD ( 1) C 3- C 8 67. BD*( 1) C 7- C 8 2.06 1.16 0.044 38. BD ( 1) C 3- C 8 69. BD*( 1) C 7- H 10 2.10 1.02 0.041 38. BD ( 1) C 3- C 8 70. BD*( 1) C 8- H 9 0.96 1.03 0.028 38. BD ( 1) C 3- C 8 93. RY ( 1) C 2 1.51 1.54 0.043 38. BD ( 1) C 3- C 8 99. RY ( 7) C 2 0.50 5.04 0.045 38. BD ( 1) C 3- C 8 137. RY ( 1) C 4 1.41 2.01 0.048 38. BD ( 1) C 3- C 8 203. RY ( 1) C 7 1.17 1.79 0.041 38. BD ( 1) C 3- C 8 204. RY ( 2) C 7 2.01 1.58 0.050 39. BD ( 1) C 4- C 5 54. BD*( 1) C 2- C 3 2.88 1.03 0.049 39. BD ( 1) C 4- C 5 57. BD*( 1) C 3- C 4 2.38 1.16 0.047 39. BD ( 1) C 4- C 5 61. BD*( 1) C 4- H 13 0.87 1.03 0.027 39. BD ( 1) C 4- C 5 62. BD*( 1) C 5- C 6 3.03 1.16 0.053 39. BD ( 1) C 4- C 5 64. BD*( 1) C 5- H 12 1.04 1.02 0.029 39. BD ( 1) C 4- C 5 66. BD*( 1) C 6-Br 11 4.86 0.69 0.052 39. BD ( 1) C 4- C 5 115. RY ( 1) C 3 2.08 1.96 0.057 39. BD ( 1) C 4- C 5 116. RY ( 2) C 3 1.05 1.91 0.040 39. BD ( 1) C 4- C 5 181. RY ( 1) C 6 1.05 1.77 0.038 39. BD ( 1) C 4- C 5 292. RY ( 1) H 12 0.57 1.51 0.026 40. BD ( 1) C 4- H 13 54. BD*( 1) C 2- C 3 0.56 0.92 0.020 40. BD ( 1) C 4- H 13 59. BD*( 1) C 3- C 8 3.69 1.05 0.056 40. BD ( 1) C 4- H 13 62. BD*( 1) C 5- C 6 3.32 1.05 0.053 40. BD ( 1) C 4- H 13 64. BD*( 1) C 5- H 12 0.70 0.91 0.023 40. BD ( 1) C 4- H 13 115. RY ( 1) C 3 1.21 1.85 0.042 40. BD ( 1) C 4- H 13 120. RY ( 6) C 3 0.62 3.56 0.042 40. BD ( 1) C 4- H 13 159. RY ( 1) C 5 1.01 1.72 0.037 41. BD ( 1) C 5- C 6 60. BD*( 1) C 4- C 5 2.49 1.19 0.049 41. BD ( 1) C 5- C 6 61. BD*( 1) C 4- H 13 1.82 1.05 0.039 41. BD ( 1) C 5- C 6 64. BD*( 1) C 5- H 12 1.33 1.05 0.033 41. BD ( 1) C 5- C 6 65. BD*( 1) C 6- C 7 2.01 1.18 0.044 41. BD ( 1) C 5- C 6 69. BD*( 1) C 7- H 10 2.08 1.05 0.042 41. BD ( 1) C 5- C 6 137. RY ( 1) C 4 1.94 2.05 0.056 41. BD ( 1) C 5- C 6 138. RY ( 2) C 4 0.93 1.97 0.038 41. BD ( 1) C 5- C 6 203. RY ( 1) C 7 2.32 1.83 0.058 42. BD ( 2) C 5- C 6 58. BD*( 2) C 3- C 4 19.99 0.30 0.069 42. BD ( 2) C 5- C 6 68. BD*( 2) C 7- C 8 17.49 0.30 0.065 42. BD ( 2) C 5- C 6 140. RY ( 4) C 4 0.93 1.95 0.038 42. BD ( 2) C 5- C 6 205. RY ( 3) C 7 2.51 0.90 0.042 42. BD ( 2) C 5- C 6 257. RY ( 1)Br 11 1.71 0.79 0.033 43. BD ( 1) C 5- H 12 57. BD*( 1) C 3- C 4 3.14 1.05 0.051 43. BD ( 1) C 5- H 12 60. BD*( 1) C 4- C 5 0.57 1.05 0.022 43. BD ( 1) C 5- H 12 61. BD*( 1) C 4- H 13 0.73 0.92 0.023 43. BD ( 1) C 5- H 12 62. BD*( 1) C 5- C 6 0.70 1.05 0.024 43. BD ( 1) C 5- H 12 65. BD*( 1) C 6- C 7 3.83 1.05 0.057 43. BD ( 1) C 5- H 12 66. BD*( 1) C 6-Br 11 0.57 0.58 0.016 43. BD ( 1) C 5- H 12 137. RY ( 1) C 4 1.00 1.91 0.039 43. BD ( 1) C 5- H 12 181. RY ( 1) C 6 1.01 1.66 0.036 44. BD ( 1) C 6- C 7 62. BD*( 1) C 5- C 6 2.00 1.18 0.043 44. BD ( 1) C 6- C 7 64. BD*( 1) C 5- H 12 2.16 1.04 0.042 44. BD ( 1) C 6- C 7 67. BD*( 1) C 7- C 8 2.40 1.20 0.048 44. BD ( 1) C 6- C 7 69. BD*( 1) C 7- H 10 1.30 1.05 0.033 44. BD ( 1) C 6- C 7 70. BD*( 1) C 8- H 9 1.84 1.07 0.040 44. BD ( 1) C 6- C 7 159. RY ( 1) C 5 2.23 1.86 0.057 44. BD ( 1) C 6- C 7 225. RY ( 1) C 8 1.47 1.99 0.048 44. BD ( 1) C 6- C 7 226. RY ( 2) C 8 1.74 1.67 0.048 45. BD ( 1) C 6-Br 11 60. BD*( 1) C 4- C 5 2.67 1.11 0.049 45. BD ( 1) C 6-Br 11 64. BD*( 1) C 5- H 12 0.68 0.96 0.023 45. BD ( 1) C 6-Br 11 67. BD*( 1) C 7- C 8 2.59 1.12 0.048 45. BD ( 1) C 6-Br 11 69. BD*( 1) C 7- H 10 0.64 0.97 0.022 45. BD ( 1) C 6-Br 11 159. RY ( 1) C 5 1.34 1.77 0.044 45. BD ( 1) C 6-Br 11 203. RY ( 1) C 7 1.32 1.75 0.043 46. BD ( 1) C 7- C 8 54. BD*( 1) C 2- C 3 2.54 1.03 0.046 46. BD ( 1) C 7- C 8 59. BD*( 1) C 3- C 8 2.20 1.16 0.045 46. BD ( 1) C 7- C 8 65. BD*( 1) C 6- C 7 2.96 1.16 0.052 46. BD ( 1) C 7- C 8 66. BD*( 1) C 6-Br 11 4.88 0.69 0.052 46. BD ( 1) C 7- C 8 69. BD*( 1) C 7- H 10 1.05 1.02 0.029 46. BD ( 1) C 7- C 8 70. BD*( 1) C 8- H 9 0.94 1.04 0.028 46. BD ( 1) C 7- C 8 115. RY ( 1) C 3 2.77 1.95 0.066 46. BD ( 1) C 7- C 8 181. RY ( 1) C 6 1.13 1.77 0.040 47. BD ( 2) C 7- C 8 58. BD*( 2) C 3- C 4 18.80 0.28 0.065 47. BD ( 2) C 7- C 8 63. BD*( 2) C 5- C 6 23.13 0.27 0.070 47. BD ( 2) C 7- C 8 118. RY ( 4) C 3 0.69 0.87 0.022 47. BD ( 2) C 7- C 8 183. RY ( 3) C 6 0.76 1.09 0.026 47. BD ( 2) C 7- C 8 185. RY ( 5) C 6 0.52 2.40 0.032 47. BD ( 2) C 7- C 8 205. RY ( 3) C 7 0.62 0.89 0.021 48. BD ( 1) C 7- H 10 59. BD*( 1) C 3- C 8 3.13 1.05 0.051 48. BD ( 1) C 7- H 10 62. BD*( 1) C 5- C 6 3.83 1.05 0.057 48. BD ( 1) C 7- H 10 65. BD*( 1) C 6- C 7 0.67 1.04 0.024 48. BD ( 1) C 7- H 10 66. BD*( 1) C 6-Br 11 0.56 0.58 0.016 48. BD ( 1) C 7- H 10 67. BD*( 1) C 7- C 8 0.61 1.06 0.023 48. BD ( 1) C 7- H 10 70. BD*( 1) C 8- H 9 0.68 0.93 0.022 48. BD ( 1) C 7- H 10 181. RY ( 1) C 6 1.09 1.66 0.038 48. BD ( 1) C 7- H 10 225. RY ( 1) C 8 1.04 1.86 0.039 49. BD ( 1) C 8- H 9 54. BD*( 1) C 2- C 3 0.64 0.91 0.021 49. BD ( 1) C 8- H 9 57. BD*( 1) C 3- C 4 3.96 1.04 0.057 49. BD ( 1) C 8- H 9 65. BD*( 1) C 6- C 7 3.31 1.03 0.052 49. BD ( 1) C 8- H 9 69. BD*( 1) C 7- H 10 0.80 0.90 0.024 49. BD ( 1) C 8- H 9 115. RY ( 1) C 3 1.04 1.83 0.039 49. BD ( 1) C 8- H 9 203. RY ( 1) C 7 0.88 1.68 0.034 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H7OBr) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18344 2. CR ( 1) C 2 1.99999 -10.27364 3. CR ( 1) C 3 1.99999 -10.20275 4. CR ( 1) C 4 1.99999 -10.20691 5. CR ( 1) C 5 1.99999 -10.20414 6. CR ( 1) C 6 1.99999 -10.25215 7. CR ( 1) C 7 1.99999 -10.20239 8. CR ( 1) C 8 1.99999 -10.19967 9. CR ( 1)Br 11 2.00000 -62.08593 10. CR ( 2)Br 11 2.00000 -481.65815 11. CR ( 3)Br 11 1.99999 -10.27482 12. CR ( 4)Br 11 2.00000 -53.97878 13. CR ( 5)Br 11 2.00000 -8.84351 14. CR ( 6)Br 11 2.00000 -53.98255 15. CR ( 7)Br 11 2.00000 -8.85671 16. CR ( 8)Br 11 2.00000 -53.97892 17. CR ( 9)Br 11 2.00000 -8.84398 18. CR (10)Br 11 1.99995 -2.64086 19. CR (11)Br 11 1.99999 -2.63097 20. CR (12)Br 11 1.99998 -2.64121 21. CR (13)Br 11 1.99993 -2.64106 22. CR (14)Br 11 1.99995 -2.63458 23. CR ( 1) O 14 2.00000 -19.12048 24. LP ( 1)Br 11 1.99372 -0.68166 181(v),65(v),62(v) 25. LP ( 2)Br 11 1.97554 -0.30173 65(v),62(v),182(v) 26. LP ( 3)Br 11 1.92791 -0.30063 63(v),183(v) 27. LP ( 1) O 14 1.97946 -0.56248 93(v),54(v),50(v),105(v) 28. LP ( 2) O 14 1.89248 -0.27495 50(v),54(v),95(v),94(v) 29. BD ( 1) C 1- C 2 1.98977 -0.57528 59(v),116(v),302(v) 30. BD ( 1) C 1- H 15 1.98891 -0.48652 54(v),55(v) 31. BD ( 1) C 1- H 16 1.97288 -0.49367 56(v),55(v) 32. BD ( 1) C 1- H 17 1.97288 -0.49367 56(v),55(v) 33. BD ( 1) C 2- C 3 1.97895 -0.58673 67(v),60(v),225(v),57(g) 59(g),137(v),302(v),51(v) 71(v),297(r) 34. BD ( 1) C 2- O 14 1.99462 -0.91881 116(v),57(v),54(g),50(g) 35. BD ( 2) C 2- O 14 1.97212 -0.38688 58(v),52(v),53(v) 36. BD ( 1) C 3- C 4 1.97509 -0.61540 59(g),60(g),70(v),64(v) 160(v),225(v),55(v),54(g) 159(v),61(g),95(v),93(v) 37. BD ( 2) C 3- C 4 1.64026 -0.27428 68(v),63(v),56(v),227(v) 161(v),58(g),96(v) 38. BD ( 1) C 3- C 8 1.97266 -0.60689 57(g),61(v),69(v),67(g) 204(v),50(v),54(g),93(v) 137(v),203(v),70(g),99(v) 39. BD ( 1) C 4- C 5 1.96865 -0.61751 66(v),62(g),54(v),57(g) 115(v),181(v),116(v),64(g) 61(g),292(v) 40. BD ( 1) C 4- H 13 1.97818 -0.50928 59(v),62(v),115(v),159(v) 64(v),120(v),54(v) 41. BD ( 1) C 5- C 6 1.97967 -0.64269 60(g),203(v),69(v),65(g) 137(v),61(v),64(g),138(v) 42. BD ( 2) C 5- C 6 1.66882 -0.29012 58(v),68(v),205(v),257(v) 140(v) 43. BD ( 1) C 5- H 12 1.97920 -0.50680 65(v),57(v),181(v),137(v) 61(v),62(g),66(v),60(g) 44. BD ( 1) C 6- C 7 1.97980 -0.64040 67(g),159(v),64(v),62(g) 70(v),226(v),225(v),69(g) 45. BD ( 1) C 6-Br 11 1.98362 -0.55943 60(v),67(v),159(v),203(v) 64(v),69(v) 46. BD ( 1) C 7- C 8 1.96901 -0.61539 66(v),65(g),115(v),54(v) 59(g),181(v),69(g),70(g) 47. BD ( 2) C 7- C 8 1.65131 -0.27344 63(v),58(v),183(v),118(v) 205(g),185(v) 48. BD ( 1) C 7- H 10 1.97920 -0.50387 62(v),59(v),181(v),225(v) 70(v),65(g),67(g),66(v) 49. BD ( 1) C 8- H 9 1.97741 -0.49333 57(v),65(v),115(v),203(v) 69(v),54(v) ------ non-Lewis ---------------------------------- 50. BD*( 1) C 1- C 2 0.05322 0.36726 51. BD*( 1) C 1- H 15 0.00395 0.39614 52. BD*( 1) C 1- H 16 0.00573 0.37363 53. BD*( 1) C 1- H 17 0.00573 0.37363 54. BD*( 1) C 2- C 3 0.06970 0.41490 55. BD*( 1) C 2- O 14 0.01087 0.60125 56. BD*( 2) C 2- O 14 0.13215 0.00676 57. BD*( 1) C 3- C 4 0.02217 0.54702 58. BD*( 2) C 3- C 4 0.36791 0.00869 59. BD*( 1) C 3- C 8 0.02163 0.54506 60. BD*( 1) C 4- C 5 0.01683 0.54697 61. BD*( 1) C 4- H 13 0.01385 0.40998 62. BD*( 1) C 5- C 6 0.02609 0.54255 63. BD*( 2) C 5- C 6 0.37938 -0.00630 64. BD*( 1) C 5- H 12 0.01488 0.40426 65. BD*( 1) C 6- C 7 0.02657 0.54017 66. BD*( 1) C 6-Br 11 0.03512 0.07555 67. BD*( 1) C 7- C 8 0.01585 0.55713 68. BD*( 2) C 7- C 8 0.27729 0.01286 69. BD*( 1) C 7- H 10 0.01526 0.40826 70. BD*( 1) C 8- H 9 0.01499 0.42500 71. RY ( 1) C 1 0.00184 0.83697 72. RY ( 2) C 1 0.00082 0.94246 73. RY ( 3) C 1 0.00043 0.87793 74. RY ( 4) C 1 0.00041 1.33676 75. RY ( 5) C 1 0.00013 2.34361 76. RY ( 6) C 1 0.00008 1.50848 77. RY ( 7) C 1 0.00006 2.07188 78. RY ( 8) C 1 0.00003 1.47487 79. RY ( 9) C 1 0.00001 0.88872 80. RY (10) C 1 0.00001 3.01414 81. RY (11) C 1 0.00001 1.13997 82. RY (12) C 1 0.00001 2.38395 83. RY (13) C 1 0.00000 0.62298 84. RY (14) C 1 0.00000 4.49243 85. RY (15) C 1 0.00000 2.81928 86. RY (16) C 1 0.00000 2.16319 87. RY (17) C 1 0.00000 10.22963 88. RY (18) C 1 0.00000 2.94523 89. RY (19) C 1 0.00000 3.40799 90. RY (20) C 1 0.00000 10.55623 91. RY (21) C 1 0.00000 3.05852 92. RY (22) C 1 0.00000 3.63020 93. RY ( 1) C 2 0.01511 0.93569 94. RY ( 2) C 2 0.00391 1.91556 95. RY ( 3) C 2 0.00183 2.11090 96. RY ( 4) C 2 0.00181 1.44581 97. RY ( 5) C 2 0.00080 2.81979 98. RY ( 6) C 2 0.00046 1.76378 99. RY ( 7) C 2 0.00037 4.43279 100. RY ( 8) C 2 0.00022 2.05613 101. RY ( 9) C 2 0.00019 1.87232 102. RY (10) C 2 0.00009 2.61528 103. RY (11) C 2 0.00007 1.26651 104. RY (12) C 2 0.00002 2.54119 105. RY (13) C 2 0.00002 4.85590 106. RY (14) C 2 0.00001 3.19773 107. RY (15) C 2 0.00001 3.33374 108. RY (16) C 2 0.00001 1.90178 109. RY (17) C 2 0.00000 2.75091 110. RY (18) C 2 0.00000 2.64717 111. RY (19) C 2 0.00000 0.48482 112. RY (20) C 2 0.00000 6.17959 113. RY (21) C 2 0.00000 4.28416 114. RY (22) C 2 0.00000 2.71112 115. RY ( 1) C 3 0.00691 1.33921 116. RY ( 2) C 3 0.00477 1.29249 117. RY ( 3) C 3 0.00103 1.66457 118. RY ( 4) C 3 0.00081 0.59353 119. RY ( 5) C 3 0.00068 2.77134 120. RY ( 6) C 3 0.00052 3.04942 121. RY ( 7) C 3 0.00050 2.26047 122. RY ( 8) C 3 0.00030 1.62222 123. RY ( 9) C 3 0.00029 1.53858 124. RY (10) C 3 0.00016 3.09686 125. RY (11) C 3 0.00014 3.01279 126. RY (12) C 3 0.00008 2.69950 127. RY (13) C 3 0.00004 3.58490 128. RY (14) C 3 0.00003 1.97721 129. RY (15) C 3 0.00002 3.52782 130. RY (16) C 3 0.00001 3.37885 131. RY (17) C 3 0.00000 3.57807 132. RY (18) C 3 0.00000 0.81210 133. RY (19) C 3 0.00000 10.34524 134. RY (20) C 3 0.00000 4.64654 135. RY (21) C 3 0.00000 2.80692 136. RY (22) C 3 0.00000 2.88397 137. RY ( 1) C 4 0.00559 1.40533 138. RY ( 2) C 4 0.00138 1.32558 139. RY ( 3) C 4 0.00112 0.66305 140. RY ( 4) C 4 0.00057 1.65946 141. RY ( 5) C 4 0.00049 2.42287 142. RY ( 6) C 4 0.00035 3.11986 143. RY ( 7) C 4 0.00026 2.29423 144. RY ( 8) C 4 0.00012 1.49424 145. RY ( 9) C 4 0.00010 2.36092 146. RY (10) C 4 0.00007 0.96569 147. RY (11) C 4 0.00005 2.66312 148. RY (12) C 4 0.00003 4.53803 149. RY (13) C 4 0.00002 2.15454 150. RY (14) C 4 0.00001 3.91698 151. RY (15) C 4 0.00001 1.56409 152. RY (16) C 4 0.00000 6.16850 153. RY (17) C 4 0.00000 3.60991 154. RY (18) C 4 0.00000 8.24319 155. RY (19) C 4 0.00000 1.69840 156. RY (20) C 4 0.00000 2.84072 157. RY (21) C 4 0.00000 3.00865 158. RY (22) C 4 0.00000 9.92403 159. RY ( 1) C 5 0.00662 1.21542 160. RY ( 2) C 5 0.00244 0.91620 161. RY ( 3) C 5 0.00130 0.54889 162. RY ( 4) C 5 0.00068 1.91451 163. RY ( 5) C 5 0.00056 1.80468 164. RY ( 6) C 5 0.00037 2.12170 165. RY ( 7) C 5 0.00022 2.77108 166. RY ( 8) C 5 0.00019 1.16290 167. RY ( 9) C 5 0.00013 2.72476 168. RY (10) C 5 0.00005 2.29974 169. RY (11) C 5 0.00003 2.12777 170. RY (12) C 5 0.00001 2.82085 171. RY (13) C 5 0.00001 2.16057 172. RY (14) C 5 0.00000 6.65754 173. RY (15) C 5 0.00000 2.82022 174. RY (16) C 5 0.00000 0.55527 175. RY (17) C 5 0.00000 4.56806 176. RY (18) C 5 0.00000 1.85384 177. RY (19) C 5 0.00000 4.36314 178. RY (20) C 5 0.00000 9.62176 179. RY (21) C 5 0.00000 2.81597 180. RY (22) C 5 0.00000 3.25657 181. RY ( 1) C 6 0.00656 1.15382 182. RY ( 2) C 6 0.00519 0.73396 183. RY ( 3) C 6 0.00267 0.81434 184. RY ( 4) C 6 0.00073 2.03383 185. RY ( 5) C 6 0.00062 2.12359 186. RY ( 6) C 6 0.00047 1.99225 187. RY ( 7) C 6 0.00035 2.35571 188. RY ( 8) C 6 0.00021 3.44696 189. RY ( 9) C 6 0.00011 3.53884 190. RY (10) C 6 0.00007 0.62628 191. RY (11) C 6 0.00004 2.99779 192. RY (12) C 6 0.00004 2.53956 193. RY (13) C 6 0.00003 2.42312 194. RY (14) C 6 0.00001 2.42109 195. RY (15) C 6 0.00001 2.09931 196. RY (16) C 6 0.00000 0.96147 197. RY (17) C 6 0.00000 2.48324 198. RY (18) C 6 0.00000 2.38848 199. RY (19) C 6 0.00000 3.07741 200. RY (20) C 6 0.00000 17.88005 201. RY (21) C 6 0.00000 2.82325 202. RY (22) C 6 0.00000 3.79008 203. RY ( 1) C 7 0.00653 1.18607 204. RY ( 2) C 7 0.00226 0.97351 205. RY ( 3) C 7 0.00116 0.61222 206. RY ( 4) C 7 0.00063 2.26070 207. RY ( 5) C 7 0.00053 1.51366 208. RY ( 6) C 7 0.00040 1.61872 209. RY ( 7) C 7 0.00021 3.36631 210. RY ( 8) C 7 0.00014 1.37899 211. RY ( 9) C 7 0.00014 2.43254 212. RY (10) C 7 0.00005 2.09894 213. RY (11) C 7 0.00003 1.92624 214. RY (12) C 7 0.00001 2.21688 215. RY (13) C 7 0.00001 1.89179 216. RY (14) C 7 0.00001 0.51330 217. RY (15) C 7 0.00000 7.69233 218. RY (16) C 7 0.00000 3.40146 219. RY (17) C 7 0.00000 5.93237 220. RY (18) C 7 0.00000 2.05517 221. RY (19) C 7 0.00000 8.33912 222. RY (20) C 7 0.00000 3.33213 223. RY (21) C 7 0.00000 2.80585 224. RY (22) C 7 0.00000 4.91495 225. RY ( 1) C 8 0.00672 1.35280 226. RY ( 2) C 8 0.00267 1.02740 227. RY ( 3) C 8 0.00101 0.80693 228. RY ( 4) C 8 0.00053 2.45603 229. RY ( 5) C 8 0.00037 1.71401 230. RY ( 6) C 8 0.00037 3.07180 231. RY ( 7) C 8 0.00028 2.57052 232. RY ( 8) C 8 0.00017 2.58599 233. RY ( 9) C 8 0.00011 1.45771 234. RY (10) C 8 0.00006 1.09396 235. RY (11) C 8 0.00005 5.60388 236. RY (12) C 8 0.00004 2.93271 237. RY (13) C 8 0.00001 2.29646 238. RY (14) C 8 0.00001 1.11795 239. RY (15) C 8 0.00001 5.13936 240. RY (16) C 8 0.00000 5.44948 241. RY (17) C 8 0.00000 1.66993 242. RY (18) C 8 0.00000 3.26688 243. RY (19) C 8 0.00000 2.37854 244. RY (20) C 8 0.00000 2.06386 245. RY (21) C 8 0.00000 9.42522 246. RY (22) C 8 0.00000 3.72960 247. RY ( 1) H 9 0.00095 0.95476 248. RY ( 2) H 9 0.00033 2.67854 249. RY ( 3) H 9 0.00011 1.81458 250. RY ( 4) H 9 0.00009 2.28470 251. RY ( 5) H 9 0.00003 2.13354 252. RY ( 1) H 10 0.00087 0.90570 253. RY ( 2) H 10 0.00026 2.61133 254. RY ( 3) H 10 0.00015 1.79190 255. RY ( 4) H 10 0.00008 2.24244 256. RY ( 5) H 10 0.00005 2.18310 257. RY ( 1)Br 11 0.00313 0.49531 258. RY ( 2)Br 11 0.00101 0.74617 259. RY ( 3)Br 11 0.00051 0.64870 260. RY ( 4)Br 11 0.00015 0.35475 261. RY ( 5)Br 11 0.00009 0.74618 262. RY ( 6)Br 11 0.00007 1.51976 263. RY ( 7)Br 11 0.00003 1.64860 264. RY ( 8)Br 11 0.00001 0.88151 265. RY ( 9)Br 11 0.00001 1.17859 266. RY (10)Br 11 0.00001 3.69523 267. RY (11)Br 11 0.00001 4.46082 268. RY (12)Br 11 0.00000 2.88258 269. RY (13)Br 11 0.00000 0.51840 270. RY (14)Br 11 0.00000 2.24188 271. RY (15)Br 11 0.00000 1.14746 272. RY (16)Br 11 0.00000 17.83060 273. RY (17)Br 11 0.00000 960.74402 274. RY (18)Br 11 0.00000 239.20154 275. RY (19)Br 11 0.00000 124.39202 276. RY (20)Br 11 0.00000 24.00748 277. RY (21)Br 11 0.00000 5.06236 278. RY (22)Br 11 0.00000 265.84137 279. RY (23)Br 11 0.00000 2.58289 280. RY (24)Br 11 0.00000 12.45397 281. RY (25)Br 11 0.00000 3.28550 282. RY (26)Br 11 0.00000 2.94684 283. RY (27)Br 11 0.00000 5.94954 284. RY (28)Br 11 0.00000 1.33929 285. RY (29)Br 11 0.00000 6.75388 286. RY (30)Br 11 0.00000 3.90901 287. RY (31)Br 11 0.00000 8.07150 288. RY (32)Br 11 0.00000 9.43384 289. RY (33)Br 11 0.00000 15.01472 290. RY (34)Br 11 0.00000 282.46697 291. RY (35)Br 11 0.00000 6.77891 292. RY ( 1) H 12 0.00093 0.89404 293. RY ( 2) H 12 0.00026 2.62779 294. RY ( 3) H 12 0.00015 1.78783 295. RY ( 4) H 12 0.00008 2.24317 296. RY ( 5) H 12 0.00005 2.16833 297. RY ( 1) H 13 0.00078 0.99801 298. RY ( 2) H 13 0.00019 2.57808 299. RY ( 3) H 13 0.00015 1.79749 300. RY ( 4) H 13 0.00008 2.26139 301. RY ( 5) H 13 0.00002 2.18386 302. RY ( 1) O 14 0.00366 0.86601 303. RY ( 2) O 14 0.00099 0.46281 304. RY ( 3) O 14 0.00042 0.83174 305. RY ( 4) O 14 0.00015 2.37173 306. RY ( 5) O 14 0.00005 3.34875 307. RY ( 6) O 14 0.00005 1.42315 308. RY ( 7) O 14 0.00003 2.20090 309. RY ( 8) O 14 0.00002 1.92301 310. RY ( 9) O 14 0.00001 2.26431 311. RY (10) O 14 0.00000 1.20637 312. RY (11) O 14 0.00000 5.03330 313. RY (12) O 14 0.00000 7.94828 314. RY (13) O 14 0.00000 3.26285 315. RY (14) O 14 0.00000 2.27840 316. RY (15) O 14 0.00000 2.62339 317. RY (16) O 14 0.00000 4.79045 318. RY (17) O 14 0.00000 21.73702 319. RY (18) O 14 0.00000 6.50113 320. RY (19) O 14 0.00000 6.64980 321. RY (20) O 14 0.00000 21.82573 322. RY (21) O 14 0.00000 10.96138 323. RY (22) O 14 0.00000 7.10336 324. RY ( 1) H 15 0.00128 0.64789 325. RY ( 2) H 15 0.00010 2.36872 326. RY ( 3) H 15 0.00006 2.11394 327. RY ( 4) H 15 0.00002 1.84266 328. RY ( 5) H 15 0.00001 2.13087 329. RY ( 1) H 16 0.00075 0.51142 330. RY ( 2) H 16 0.00009 1.93264 331. RY ( 3) H 16 0.00007 2.04074 332. RY ( 4) H 16 0.00004 2.63550 333. RY ( 5) H 16 0.00001 2.08657 334. RY ( 1) H 17 0.00075 0.51142 335. RY ( 2) H 17 0.00009 1.93264 336. RY ( 3) H 17 0.00007 2.04074 337. RY ( 4) H 17 0.00004 2.63550 338. RY ( 5) H 17 0.00001 2.08657 ------------------------------- Total Lewis 96.34176 ( 98.3079%) Valence non-Lewis 1.52918 ( 1.5604%) Rydberg non-Lewis 0.12906 ( 0.1317%) ------------------------------- Total unit 1 98.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 11 3 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 4816096 words of 99644601 available 80 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 37 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.49 above minimum (rhomin=1.65824) Initial loops searched 104 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=1.69936, f(w)=0.96410 converged after 126 iterations Reference 2: rho*=1.65824, f(w)=0.96277 converged after 106 iterations Multi-ref( 2): D(W)=0.03832, F(W)=0.27423 converged after 216 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.49314 1.69936 0.04956 0.96410 0.97701 0.97701 2 0.50686 1.65824 0.04788 0.96277 0.97609 0.97609 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. Br 0 0 0 0 0 1 0 0 0 0 3 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. O 0 2 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 30.57 2* 28.57 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 2.93 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 4 2.31 C 2- C 3, ( C 2- O 14), ( C 3- C 4), O 14 5 2.18 C 2- C 3, ( C 2- O 14), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 14 6 (2) 2.07 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6-Br 11, ( C 7- C 8), C 7, (Br 11) 7 (2) 2.04 ( C 5- C 6), C 6-Br 11, C 5, (Br 11) 8 1.72 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 4 9 (2) 1.71 ( C 2- C 3), C 2- O 14, C 3, ( O 14) 10 (2) 1.67 ( C 2- C 3), C 2- O 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3, ( O 14) 11 1.66 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 12 (2) 1.41 ( C 1- C 2), C 2- O 14, C 1, ( O 14) 13 (2) 1.37 ( C 1- C 2), C 2- O 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1, ( O 14) 14 1.33 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 15 1.15 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 7 16 0.65 C 1- C 2, ( C 1- H 16), ( C 2- O 14), O 14 17 0.65 C 1- C 2, ( C 1- H 17), ( C 2- O 14), O 14 18 0.63 C 1- C 2, ( C 1- H 16), ( C 2- O 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 14 19 0.63 C 1- C 2, ( C 1- H 17), ( C 2- O 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 14 20 0.50 C 6- C 7, ( C 6-Br 11), ( C 7- C 8), Br 11 21 0.48 ( C 4- C 5), C 5- C 6, ( C 6-Br 11), Br 11 22 0.47 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6-Br 11), ( C 7- C 8), Br 11 23 0.47 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6-Br 11), ( C 7- C 8), ( C 7- C 8), Br 11 24 0.34 C 2- C 3, ( C 2- O 14), ( C 3- C 4), C 4 25 0.29 ( C 6- C 7), C 6-Br 11, C 7, (Br 11) 26 0.29 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 27 0.29 C 3- C 4, ( C 3- C 8), ( C 4- H 13), H 13 28 0.28 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 13 29 0.27 ( C 3- C 4), C 3- C 8, ( C 8- H 9), H 9 30 0.27 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), H 9 31 0.26 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), C 4 32 0.26 C 2- C 3, ( C 2- O 14), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 33 0.26 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 34 0.26 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 6 35 0.25 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 36 0.24 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), C 5 37 0.24 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 5 38 0.23 ( C 3- C 4), C 4- C 5, ( C 5- H 12), C 3 39 0.23 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), C 3 40 0.23 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 41 0.21 C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7 42 0.21 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6-Br 11, ( C 7- C 8), C 5, (Br 11) 43 0.21 C 3- C 4, ( C 3- C 8), ( C 4- H 13), C 8 44 0.20 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 8- H 9), C 6 45 0.19 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 46 0.19 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 47 0.19 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 48 0.19 ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 49 0.19 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- H 12), ( C 7- C 8), C 7 50 0.19 ( C 2- C 3), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 51 0.19 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 8- H 9), H 9 52 0.19 ( C 4- C 5), C 5- C 6, ( C 6-Br 11), C 4 53 0.18 C 1- C 2, ( C 1- H 16), ( C 2- O 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 16 54 0.18 C 1- C 2, ( C 1- H 17), ( C 2- O 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 17 55 0.18 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 3 56 0.18 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6-Br 11), ( C 7- C 8), C 4 57 0.17 C 1- C 2, ( C 1- H 16), ( C 2- O 14), H 16 58 0.17 C 1- C 2, ( C 1- H 17), ( C 2- O 14), H 17 59 0.17 ( C 3- C 4), C 3- C 8, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), C 5, H 12 60 0.17 ( C 2- C 3), C 3- C 8, ( C 7- C 8), C 7 61 0.17 C 6- C 7, ( C 6-Br 11), ( C 7- C 8), C 8 62 0.17 C 1- C 2, ( C 1- H 15), ( C 2- O 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 14 63 0.17 C 1- C 2, ( C 1- H 15), ( C 2- O 14), O 14 64 0.17 ( C 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7 65 0.16 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 66 0.16 ( C 4- C 5), ( C 5- H 12), C 5, H 12 67 0.16 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), ( C 7- H 10), C 7, H 10 68 0.16 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6-Br 11), ( C 7- C 8), ( C 7- C 8), C 8 69 0.16 ( C 1- C 2), C 2- C 3, ( C 3- C 8), C 8 70 0.15 C 4- C 5, ( C 4- H 13), ( C 5- C 6), H 13 71 0.15 ( C 3- C 8), C 7- C 8, ( C 7- H 10), H 10 72 0.15 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 13 73 0.14 ( C 7- C 8), ( C 7- H 10), C 7, H 10 74 0.13 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 75 0.11 ( C 3- C 4), C 4- C 5, ( C 5- H 12), H 12 76 0.10 ( C 5- C 6), ( C 5- H 12), C 5, H 12 77-126 2.17 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0283 1.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0056 0.0016 1.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9549 --- 0.9122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0507 --- 0.0979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0101 0.0775 1.4615 0.0000 0.0000 0.0000 1.4363 0.0000 c 0.0000 0.9122 --- 1.3983 0.0000 0.0000 0.0000 1.3564 0.0000 i 0.0000 0.0979 --- 0.0632 0.0000 0.0000 0.0000 0.0799 0.0000 4. C t 0.0000 0.0000 1.4615 0.0344 1.4654 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3983 --- 1.4205 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0632 --- 0.0449 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4654 0.0562 1.4729 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4205 --- 1.4264 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0449 --- 0.0465 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4729 0.0137 1.4509 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4264 --- 1.3912 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0465 --- 0.0597 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4509 0.0505 1.4905 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3912 --- 1.4366 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0597 --- 0.0539 0.0000 8. C t 0.0000 0.0000 1.4363 0.0000 0.0000 0.0000 1.4905 0.0308 0.9813 c 0.0000 0.0000 1.3564 0.0000 0.0000 0.0000 1.4366 --- 0.7450 i 0.0000 0.0000 0.0799 0.0000 0.0000 0.0000 0.0539 --- 0.2363 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9813 0.0091 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7450 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2363 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9822 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7555 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2267 0.0000 0.0000 11. Br t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0200 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9688 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9823 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7568 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2255 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7696 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2126 0.0000 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 1.9737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.6895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9955 0.9837 0.9837 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7660 0.7726 0.7726 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2295 0.2111 0.2111 2. C t 0.0000 0.0000 0.0000 0.0000 1.9737 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.2841 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.6895 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9823 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7696 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2126 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7568 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2255 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 1.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. Br t 0.0000 2.9731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0087 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 0.0000 2.0128 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9685 3.2661 0.7024 2. C 3.9894 3.1513 0.8382 3. C 3.9079 3.6669 0.2410 4. C 3.9092 3.5885 0.3207 5. C 3.9206 3.6037 0.3169 6. C 3.9438 3.7864 0.1574 7. C 3.9236 3.5834 0.3403 8. C 3.9081 3.5380 0.3701 9. H 0.9813 0.7450 0.2363 10. H 0.9822 0.7555 0.2267 11. Br 1.0200 0.9688 0.0512 12. H 0.9823 0.7568 0.2255 13. H 0.9823 0.7696 0.2126 14. O 1.9737 1.2841 0.6895 15. H 0.9955 0.7660 0.2295 16. H 0.9837 0.7726 0.2111 17. H 0.9837 0.7726 0.2111 $NRTSTR STR ! Wgt = 30.57% LONE 11 3 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END STR ! Wgt = 28.57% LONE 11 3 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END $END Maximum scratch memory used by NBO was 5163691 words Maximum scratch memory used by G09NBO was 632950 words Read Unf file /scratch/webmo-13362/115929/Gau-11487.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C8H7OBr 4'-bromoacetophenone NAtoms= 17 NBasis= 338 NBsUse= 338 ICharg= 0 Multip= 1 NE= 98 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 4000 N= 17 0 0 0 0 Recovered energy= -2958.55036401 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-10\SP\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\BESSELMAN\28-A pr-2017\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom= Connectivity\\C8H7OBr 4'-bromoacetophenone\\0,1\C\C,1,1.514973292\C,2, 1.498392319,1,119.0219121\C,3,1.397293188,2,122.7233841,1,0.,0\C,4,1.3 89652719,3,120.8969507,2,180.,0\C,5,1.387726421,4,119.0429491,3,0.,0\C ,6,1.390954656,5,121.2780168,4,0.,0\C,3,1.398937997,4,118.7597698,5,0. ,0\H,8,1.082379185,3,118.4236154,4,180.,0\H,7,1.081684993,8,120.649321 9,3,180.,0\Br,6,1.913101707,7,119.3982449,8,180.,0\H,5,1.08148532,6,12 0.3794562,7,180.,0\H,4,1.082227569,3,120.5544981,8,180.,0\O,2,1.215672 105,3,120.4172319,4,180.,0\H,1,1.087603253,2,108.6940591,3,180.,0\H,1, 1.093130201,2,110.9623822,3,-59.69704256,0\H,1,1.093130201,2,110.96238 22,3,59.69704256,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-2958.55036 4\RMSD=6.363e-09\Dipole=0.6202238,0.,-0.7329352\Quadrupole=-9.0478841, -0.0094187,9.0573028,0.,-0.4493172,0.\PG=CS [SG(C8H5Br1O1),X(H2)]\\@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 17 minutes 16.3 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 28 11:19:34 2017.