Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124261/Gau-10068.inp" -scrdir="/scratch/webmo-13362/124261/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10069. 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 14-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N M062X/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=-55/1,2,3; 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; --------------------------- 21. 1-bromo-4-chlorobenzene --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 Cl 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 Br 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.38528 B2 1.38528 B3 1.38745 B4 1.38535 B5 1.38745 B6 1.08171 B7 1.74149 B8 1.08171 B9 1.08151 B10 1.89636 B11 1.08151 A1 121.1518 A2 119.41861 A3 119.44551 A4 119.41861 A5 120.54705 A6 119.44002 A7 120.00744 A8 120.29712 A9 119.4241 A10 120.28427 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. 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 1.385285 3 6 0 1.185526 0.000000 2.101903 4 6 0 2.393939 0.000000 1.420174 5 6 0 2.394324 0.000000 0.034825 6 6 0 1.208543 0.000000 -0.681496 7 1 0 1.229846 0.000000 -1.762993 8 17 0 3.911171 0.000000 -0.820715 9 1 0 3.330504 0.000000 1.961410 10 1 0 1.169151 0.000000 3.183290 11 35 0 -1.651744 0.000000 2.316910 12 1 0 -0.933922 0.000000 -0.545396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385285 0.000000 3 C 2.413186 1.385285 0.000000 4 C 2.783494 2.394193 1.387449 0.000000 5 C 2.394577 2.748914 2.394577 1.385349 0.000000 6 C 1.387449 2.394193 2.783494 2.412920 1.385349 7 H 2.149574 3.379967 3.865150 3.389346 2.141999 8 Cl 3.996352 4.490400 3.996352 2.706211 1.741486 9 H 3.865150 3.379967 2.149574 1.081706 2.141999 10 H 3.391202 2.144700 1.081512 2.146784 3.378443 11 Br 2.845405 1.896361 2.845405 4.143874 4.645275 12 H 1.081512 2.144700 3.391202 3.864987 3.378443 6 7 8 9 10 6 C 0.000000 7 H 1.081706 0.000000 8 Cl 2.706211 2.842075 0.000000 9 H 3.389346 4.275972 2.842075 0.000000 10 H 3.864987 4.946656 4.852909 2.482828 0.000000 11 Br 4.143874 4.994915 6.386761 4.994915 2.950943 12 H 2.146784 2.482828 4.852909 4.946656 4.280890 11 12 11 Br 0.000000 12 H 2.950943 0.000000 Stoichiometry C6H4BrCl Framework group C2V[C2(ClCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.206593 0.025386 2 6 0 0.000000 0.000000 0.705935 3 6 0 0.000000 -1.206593 0.025386 4 6 0 0.000000 -1.206460 -1.362063 5 6 0 0.000000 0.000000 -2.042979 6 6 0 0.000000 1.206460 -1.362063 7 1 0 0.000000 2.137986 -1.911925 8 17 0 0.000000 0.000000 -3.784465 9 1 0 0.000000 -2.137986 -1.911925 10 1 0 0.000000 -2.140445 0.570902 11 35 0 0.000000 0.000000 2.602296 12 1 0 0.000000 2.140445 0.570902 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7219986 0.4428115 0.4110048 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+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 **** There are 130 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 50 symmetry adapted cartesian basis functions of B1 symmetry. There are 84 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 50 symmetry adapted basis functions of B1 symmetry. There are 80 symmetry adapted basis functions of B2 symmetry. 274 basis functions, 443 primitive gaussians, 292 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 589.4486227799 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 274 RedAO= T EigKep= 3.00D-06 NBF= 116 28 50 80 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 116 28 50 80 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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 (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (B1) Virtual (A2) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. 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. DSYEVD-2 returned Info= 10412 IAlg= 4 N= 116 NDim= 274 NE2= 978726 trying DSYEV. DSYEVD-2 returned Info= 10412 IAlg= 4 N= 116 NDim= 274 NE2= 978726 trying DSYEV. DSYEVD-2 returned Info= 10412 IAlg= 4 N= 116 NDim= 274 NE2= 978726 trying DSYEV. DSYEVD-2 returned Info= 10412 IAlg= 4 N= 116 NDim= 274 NE2= 978726 trying DSYEV. DSYEVD-2 returned Info= 10412 IAlg= 4 N= 116 NDim= 274 NE2= 978726 trying DSYEV. SCF Done: E(RM062X) = -3265.37822901 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.33334-102.68545 -63.32636 -57.15329 -57.15068 Alpha occ. eigenvalues -- -57.15064 -10.62117 -10.61687 -10.57360 -10.57356 Alpha occ. eigenvalues -- -10.57248 -10.57248 -9.82795 -9.02115 -7.55305 Alpha occ. eigenvalues -- -7.54641 -7.54631 -6.84886 -6.83877 -6.83868 Alpha occ. eigenvalues -- -2.88010 -2.87648 -2.87636 -2.86740 -2.86740 Alpha occ. eigenvalues -- -1.01969 -0.96807 -0.90058 -0.87958 -0.81578 Alpha occ. eigenvalues -- -0.73007 -0.69216 -0.60378 -0.56882 -0.55216 Alpha occ. eigenvalues -- -0.52246 -0.49950 -0.49344 -0.44779 -0.43337 Alpha occ. eigenvalues -- -0.43229 -0.38912 -0.37284 -0.35947 -0.33900 Alpha occ. eigenvalues -- -0.30087 Alpha virt. eigenvalues -- -0.00983 -0.00828 0.00173 0.01434 0.02158 Alpha virt. eigenvalues -- 0.02428 0.04073 0.04822 0.04985 0.05490 Alpha virt. eigenvalues -- 0.06445 0.06620 0.07608 0.08519 0.09111 Alpha virt. eigenvalues -- 0.10164 0.10629 0.10896 0.12932 0.13586 Alpha virt. eigenvalues -- 0.14025 0.14562 0.14616 0.14793 0.16411 Alpha virt. eigenvalues -- 0.16432 0.16757 0.19433 0.19643 0.19953 Alpha virt. eigenvalues -- 0.20434 0.21534 0.21606 0.22237 0.23142 Alpha virt. eigenvalues -- 0.24687 0.24710 0.25280 0.26334 0.27309 Alpha virt. eigenvalues -- 0.28441 0.31273 0.31314 0.31550 0.33745 Alpha virt. eigenvalues -- 0.36122 0.38090 0.41033 0.41384 0.42916 Alpha virt. eigenvalues -- 0.43297 0.46247 0.46880 0.47172 0.48780 Alpha virt. eigenvalues -- 0.49724 0.50144 0.50224 0.52257 0.53238 Alpha virt. eigenvalues -- 0.53838 0.54604 0.55424 0.55478 0.58430 Alpha virt. eigenvalues -- 0.58596 0.61195 0.62411 0.63315 0.63368 Alpha virt. eigenvalues -- 0.64383 0.66577 0.67202 0.68121 0.68432 Alpha virt. eigenvalues -- 0.71289 0.71313 0.73500 0.74102 0.78192 Alpha virt. eigenvalues -- 0.79284 0.79544 0.80660 0.80722 0.83301 Alpha virt. eigenvalues -- 0.85138 0.85671 0.85853 0.87682 0.87991 Alpha virt. eigenvalues -- 0.90833 0.92748 0.93274 0.96441 0.97523 Alpha virt. eigenvalues -- 1.00540 1.05141 1.06448 1.14223 1.14446 Alpha virt. eigenvalues -- 1.17693 1.20170 1.22168 1.25457 1.25503 Alpha virt. eigenvalues -- 1.26639 1.31793 1.32474 1.33561 1.34145 Alpha virt. eigenvalues -- 1.35438 1.37250 1.40748 1.50590 1.51672 Alpha virt. eigenvalues -- 1.53554 1.56963 1.59573 1.60430 1.62555 Alpha virt. eigenvalues -- 1.72186 1.77236 1.78986 1.79623 1.84288 Alpha virt. eigenvalues -- 1.86802 1.92093 1.94964 2.00622 2.03034 Alpha virt. eigenvalues -- 2.03571 2.10768 2.15303 2.18275 2.29165 Alpha virt. eigenvalues -- 2.29240 2.31740 2.38235 2.38264 2.40475 Alpha virt. eigenvalues -- 2.41810 2.45797 2.49401 2.52459 2.53502 Alpha virt. eigenvalues -- 2.56674 2.63111 2.64441 2.67450 2.74008 Alpha virt. eigenvalues -- 2.74938 2.77163 2.77438 2.85034 2.85901 Alpha virt. eigenvalues -- 2.86676 2.88949 2.89803 2.95971 2.97147 Alpha virt. eigenvalues -- 3.00999 3.03744 3.09109 3.12041 3.15458 Alpha virt. eigenvalues -- 3.21287 3.22605 3.26232 3.28086 3.29093 Alpha virt. eigenvalues -- 3.33279 3.34498 3.34986 3.38243 3.39162 Alpha virt. eigenvalues -- 3.45236 3.46288 3.49418 3.55540 3.56302 Alpha virt. eigenvalues -- 3.56562 3.57565 3.57825 3.58722 3.62427 Alpha virt. eigenvalues -- 3.63394 3.72137 3.75759 3.81536 3.81784 Alpha virt. eigenvalues -- 3.84913 3.87632 3.92398 3.94255 3.95775 Alpha virt. eigenvalues -- 3.98284 4.05976 4.36051 4.48263 4.55522 Alpha virt. eigenvalues -- 4.69651 4.79349 5.24831 6.32900 6.37506 Alpha virt. eigenvalues -- 6.38036 6.53899 6.54401 7.11395 7.64586 Alpha virt. eigenvalues -- 7.76890 7.93311 10.07290 23.63474 24.05806 Alpha virt. eigenvalues -- 24.05860 24.09618 24.11153 24.18309 25.97458 Alpha virt. eigenvalues -- 26.36769 27.45491 48.51939 216.18617 290.79796 Alpha virt. eigenvalues -- 290.93216 291.133511021.12116 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B1)--O Eigenvalues -- -485.33334-102.68545 -63.32636 -57.15329 -57.15068 1 1 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 2 2S 0.00000 0.00000 0.00001 -0.00003 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 4 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00000 6 3S -0.00002 0.00002 -0.00015 0.00023 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 8 3PY 0.00001 0.00006 0.00005 -0.00005 0.00000 9 3PZ -0.00001 0.00001 -0.00008 0.00011 0.00000 10 4S -0.00004 0.00018 -0.00027 -0.00334 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00004 12 4PY -0.00002 -0.00005 -0.00017 0.00273 0.00000 13 4PZ 0.00002 -0.00003 0.00011 0.00179 0.00000 14 5S -0.00052 0.00063 -0.00378 -0.01645 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00060 16 5PY 0.00012 -0.00024 0.00085 0.00287 0.00000 17 5PZ -0.00002 0.00005 -0.00016 0.00237 0.00000 18 6D 0 0.00000 -0.00001 -0.00001 -0.00003 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 20 6D-1 0.00000 0.00000 0.00000 0.00001 0.00000 21 6D+2 0.00000 0.00000 0.00001 -0.00003 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00003 0.00007 -0.00021 0.00049 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00008 25 7D-1 0.00006 -0.00016 0.00041 -0.00028 0.00000 26 7D+2 -0.00003 0.00002 -0.00024 0.00029 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00004 28 2 C 1S 0.00000 0.00000 0.00001 -0.00001 0.00000 29 2S 0.00000 0.00000 -0.00002 0.00003 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00001 0.00002 0.00000 0.00000 33 3S 0.00002 0.00000 0.00015 0.00025 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00001 -0.00004 0.00005 -0.00022 0.00000 37 4S 0.00005 -0.00045 0.00037 0.00136 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00013 0.00021 0.00101 -0.00669 0.00000 41 5S 0.00075 -0.00148 0.00553 0.01941 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 -0.00083 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00020 0.00031 0.00155 -0.00438 0.00000 45 6D 0 0.00001 0.00000 0.00007 -0.00008 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00001 -0.00005 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00009 0.00007 -0.00063 0.00007 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00014 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00004 0.00008 -0.00028 0.00047 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 56 2S 0.00000 0.00000 0.00001 -0.00003 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 58 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 59 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00000 60 3S -0.00002 0.00002 -0.00015 0.00023 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 62 3PY -0.00001 -0.00006 -0.00005 0.00005 0.00000 63 3PZ -0.00001 0.00001 -0.00008 0.00011 0.00000 64 4S -0.00004 0.00018 -0.00027 -0.00334 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 -0.00004 66 4PY 0.00002 0.00005 0.00017 -0.00273 0.00000 67 4PZ 0.00002 -0.00003 0.00011 0.00179 0.00000 68 5S -0.00052 0.00063 -0.00378 -0.01645 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00060 70 5PY -0.00012 0.00024 -0.00085 -0.00287 0.00000 71 5PZ -0.00002 0.00005 -0.00016 0.00237 0.00000 72 6D 0 0.00000 -0.00001 -0.00001 -0.00003 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 74 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 75 6D+2 0.00000 0.00000 0.00001 -0.00003 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00003 0.00007 -0.00021 0.00049 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00008 79 7D-1 -0.00006 0.00016 -0.00041 0.00028 0.00000 80 7D+2 -0.00003 0.00002 -0.00024 0.00029 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00004 82 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00001 0.00001 0.00001 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 85 2PY 0.00000 0.00000 0.00001 -0.00002 0.00000 86 2PZ 0.00000 -0.00001 0.00001 -0.00001 0.00000 87 3S 0.00000 -0.00013 -0.00003 -0.00016 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 89 3PY -0.00001 -0.00004 -0.00005 0.00008 0.00000 90 3PZ 0.00000 0.00007 -0.00003 -0.00007 0.00000 91 4S 0.00015 0.00053 0.00110 0.00231 0.00000 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 93 4PY 0.00006 0.00051 0.00040 0.00064 0.00000 94 4PZ 0.00005 0.00018 0.00038 0.00066 0.00000 95 5S 0.00051 -0.00114 0.00374 0.01262 0.00000 96 5PX 0.00000 0.00000 0.00000 0.00000 -0.00037 97 5PY 0.00011 -0.00031 0.00084 0.00169 0.00000 98 5PZ 0.00002 0.00028 0.00011 0.00167 0.00000 99 6D 0 0.00000 0.00000 -0.00001 -0.00001 0.00000 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 0.00000 0.00001 0.00000 -0.00001 0.00000 103 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D 0 0.00002 -0.00019 0.00015 0.00004 0.00000 105 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 106 7D-1 -0.00003 0.00032 -0.00022 0.00017 0.00000 107 7D+2 0.00000 -0.00021 0.00003 -0.00001 0.00000 108 7D-2 0.00000 0.00000 0.00000 0.00000 0.00001 109 5 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 -0.00002 -0.00001 0.00001 0.00000 114 3S 0.00001 0.00015 0.00004 0.00008 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PZ 0.00001 -0.00002 0.00005 -0.00004 0.00000 118 4S -0.00019 -0.00070 -0.00138 -0.00100 0.00000 119 4PX 0.00000 0.00000 0.00000 0.00000 -0.00006 120 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4PZ -0.00007 -0.00114 -0.00053 -0.00069 0.00000 122 5S -0.00059 0.00089 -0.00436 -0.00853 0.00000 123 5PX 0.00000 0.00000 0.00000 0.00000 0.00043 124 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 5PZ 0.00007 0.00090 0.00056 -0.00325 0.00000 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164 2S 0.48832 165 3S 0.04849 166 4PX 0.00527 167 4PY 0.01303 168 4PZ 0.00628 169 8 Cl 1S 0.77674 170 2S 1.18837 171 3S 0.88518 172 4S 1.09813 173 5S 0.99539 174 6S 1.05588 175 7S -0.11296 176 7PX -0.02580 177 7PY 0.00737 178 7PZ -0.01979 179 8PX 1.54716 180 8PY 1.54656 181 8PZ 1.55737 182 9PX 0.42908 183 9PY 0.42993 184 9PZ 0.41077 185 10PX 0.38754 186 10PY 0.39841 187 10PZ 0.28669 188 11PX 1.06943 189 11PY 1.06158 190 11PZ 0.73245 191 12PX 0.51730 192 12PY 0.55636 193 12PZ 0.20223 194 13D 0 0.00541 195 13D+1 0.00163 196 13D-1 0.00095 197 13D+2 0.00002 198 13D-2 0.00002 199 14D 0 0.02225 200 14D+1 0.01607 201 14D-1 0.00706 202 14D+2 0.00030 203 14D-2 0.00014 204 9 H 1S 0.27732 205 2S 0.48832 206 3S 0.04849 207 4PX 0.00527 208 4PY 0.01303 209 4PZ 0.00628 210 10 H 1S 0.27760 211 2S 0.48782 212 3S 0.05086 213 4PX 0.00535 214 4PY 0.01320 215 4PZ 0.00625 216 11 Br 1S 0.74698 217 2S 1.21210 218 3S 1.17659 219 4S 0.81224 220 5S 0.98143 221 6S 1.03182 222 7S 1.25535 223 8S 0.74982 224 9S 0.03193 225 9PX 0.01948 226 9PY 0.02682 227 9PZ 0.01223 228 10PX 0.15931 229 10PY 0.15933 230 10PZ 0.15879 231 11PX 1.83092 232 11PY 1.83089 233 11PZ 1.83112 234 12PX 1.61198 235 12PY 1.61273 236 12PZ 1.59220 237 13PX 0.35422 238 13PY 0.35185 239 13PZ 0.37519 240 14PX 0.32124 241 14PY 0.33217 242 14PZ 0.23543 243 15PX 1.06956 244 15PY 1.06163 245 15PZ 0.69908 246 16PX 0.57904 247 16PY 0.62062 248 16PZ 0.19813 249 17D 0 1.56099 250 17D+1 1.56164 251 17D-1 1.56098 252 17D+2 1.56193 253 17D-2 1.56207 254 18D 0 0.39815 255 18D+1 0.39454 256 18D-1 0.39664 257 18D+2 0.39390 258 18D-2 0.39323 259 19D 0 0.04143 260 19D+1 0.04143 261 19D-1 0.03832 262 19D+2 0.03989 263 19D-2 0.04070 264 20D 0 0.01465 265 20D+1 0.02202 266 20D-1 0.01043 267 20D+2 0.00495 268 20D-2 0.00430 269 12 H 1S 0.27760 270 2S 0.48782 271 3S 0.05086 272 4PX 0.00535 273 4PY 0.01320 274 4PZ 0.00625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.790045 0.173925 -1.338031 -1.510962 -0.739569 0.463783 2 C 0.173925 7.492376 0.173925 0.050483 -2.133907 0.050483 3 C -1.338031 0.173925 8.790045 0.463783 -0.739569 -1.510962 4 C -1.510962 0.050483 0.463783 13.574034 -1.107033 -5.577971 5 C -0.739569 -2.133907 -0.739569 -1.107033 11.640134 -1.107033 6 C 0.463783 0.050483 -1.510962 -5.577971 -1.107033 13.574034 7 H 0.005618 -0.008748 0.005249 0.017905 0.052324 0.273300 8 Cl 0.108926 0.061511 0.108926 0.391930 -1.102124 0.391930 9 H 0.005249 -0.008748 0.005618 0.273300 0.052324 0.017905 10 H -0.010827 -0.028712 0.388751 -0.020798 0.021006 -0.001958 11 Br 0.207878 -0.524851 0.207878 0.073608 0.051989 0.073608 12 H 0.388751 -0.028712 -0.010827 -0.001958 0.021006 -0.020798 7 8 9 10 11 12 1 C 0.005618 0.108926 0.005249 -0.010827 0.207878 0.388751 2 C -0.008748 0.061511 -0.008748 -0.028712 -0.524851 -0.028712 3 C 0.005249 0.108926 0.005618 0.388751 0.207878 -0.010827 4 C 0.017905 0.391930 0.273300 -0.020798 0.073608 -0.001958 5 C 0.052324 -1.102124 0.052324 0.021006 0.051989 0.021006 6 C 0.273300 0.391930 0.017905 -0.001958 0.073608 -0.020798 7 H 0.505485 -0.008749 -0.000034 0.000019 -0.000344 -0.003313 8 Cl -0.008749 17.093090 -0.008749 -0.000381 -0.000714 -0.000381 9 H -0.000034 -0.008749 0.505485 -0.003313 -0.000344 0.000019 10 H 0.000019 -0.000381 -0.003313 0.503768 -0.006518 0.000054 11 Br -0.000344 -0.000714 -0.000344 -0.006518 35.008727 -0.006518 12 H -0.003313 -0.000381 0.000019 0.000054 -0.006518 0.503768 Mulliken charges: 1 1 C -0.544786 2 C 0.730974 3 C -0.544786 4 C -0.626320 5 C 1.090452 6 C -0.626320 7 H 0.161288 8 Cl -0.035214 9 H 0.161288 10 H 0.158910 11 Br -0.084397 12 H 0.158910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.385875 2 C 0.730974 3 C -0.385875 4 C -0.465032 5 C 1.090452 6 C -0.465032 8 Cl -0.035214 11 Br -0.084397 Electronic spatial extent (au): = 2262.0136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0628 Tot= 0.0628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.2166 YY= -58.7930 ZZ= -70.9661 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8914 YY= 7.5322 ZZ= -4.6409 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 83.5316 XYY= 0.0000 XXY= 0.0000 XXZ= 24.6543 XZZ= 0.0000 YZZ= 0.0000 YYZ= 17.7859 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.5199 YYYY= -288.7924 ZZZZ= -2187.7689 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4113 XXZZ= -395.6671 YYZZ= -416.5139 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.894486227799D+02 E-N=-8.962247664894D+03 KE= 3.260711469409D+03 Symmetry A1 KE= 2.372776541581D+03 Symmetry A2 KE= 4.557063158669D+01 Symmetry B1 KE= 3.839992721376D+02 Symmetry B2 KE= 4.583650241032D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -485.333340 594.555560 2 (A1)--O -102.685454 136.936908 3 (A1)--O -63.326361 116.284877 4 (A1)--O -57.153295 116.599455 5 (B1)--O -57.150680 116.610935 6 (B2)--O -57.150640 116.609789 7 (A1)--O -10.621168 16.007888 8 (A1)--O -10.616867 16.007787 9 (B2)--O -10.573601 16.001351 10 (A1)--O -10.573562 16.003881 11 (B2)--O -10.572485 16.008379 12 (A1)--O -10.572484 16.007700 13 (A1)--O -9.827954 21.557942 14 (A1)--O -9.021147 28.006922 15 (A1)--O -7.553052 20.633568 16 (B1)--O -7.546411 20.662245 17 (B2)--O -7.546307 20.663728 18 (A1)--O -6.848859 26.078983 19 (B1)--O -6.838772 26.117571 20 (B2)--O -6.838682 26.118013 21 (A1)--O -2.880096 21.642065 22 (B1)--O -2.876477 21.667569 23 (B2)--O -2.876355 21.661301 24 (A1)--O -2.867403 21.678120 25 (A2)--O -2.867397 21.679852 26 (A1)--O -1.019688 1.758298 27 (A1)--O -0.968067 2.318969 28 (A1)--O -0.900582 2.808303 29 (B2)--O -0.879584 1.584892 30 (A1)--O -0.815784 2.631490 31 (B2)--O -0.730068 1.464456 32 (A1)--O -0.692159 1.643320 33 (A1)--O -0.603783 1.579817 34 (B2)--O -0.568820 1.488990 35 (A1)--O -0.552156 1.406579 36 (B2)--O -0.522455 1.228650 37 (A1)--O -0.499498 2.134806 38 (B1)--O -0.493436 1.090258 39 (B2)--O -0.447791 1.465049 40 (A1)--O -0.433374 2.105031 41 (B1)--O -0.432294 1.757775 42 (B2)--O -0.389115 2.308076 43 (B1)--O -0.372841 2.228260 44 (B2)--O -0.359467 2.579839 45 (A2)--O -0.339000 1.105464 46 (B1)--O -0.300873 1.865021 47 (A2)--V -0.009834 1.144093 48 (B1)--V -0.008275 1.243403 49 (A1)--V 0.001730 0.454085 50 (A1)--V 0.014341 0.884823 51 (B2)--V 0.021577 0.200702 52 (A1)--V 0.024280 0.428075 53 (A1)--V 0.040735 0.557523 54 (B2)--V 0.048220 0.225167 55 (B1)--V 0.049849 0.385104 56 (A1)--V 0.054899 0.577059 57 (A1)--V 0.064449 0.897584 58 (B1)--V 0.066205 0.295357 59 (B2)--V 0.076079 0.232264 60 (A2)--V 0.085194 0.240290 61 (A1)--V 0.091114 0.281275 62 (A1)--V 0.101640 1.311668 63 (B1)--V 0.106291 0.275124 64 (B2)--V 0.108955 0.277914 65 (A2)--V 0.129320 0.458594 66 (A1)--V 0.135855 0.815168 67 (B1)--V 0.140250 0.399965 68 (B1)--V 0.145621 0.329483 69 (B2)--V 0.146162 0.292901 70 (A1)--V 0.147928 0.375589 71 (B2)--V 0.164107 0.377156 72 (A1)--V 0.164319 0.511280 73 (B1)--V 0.167566 0.864140 74 (A1)--V 0.194327 0.860935 75 (B2)--V 0.196428 0.523449 76 (B1)--V 0.199526 0.988152 77 (A1)--V 0.204336 0.691352 78 (A1)--V 0.215342 0.671486 79 (B2)--V 0.216060 0.797061 80 (B2)--V 0.222372 0.474427 81 (A1)--V 0.231417 0.623731 82 (B2)--V 0.246871 0.518292 83 (A1)--V 0.247098 0.626143 84 (A1)--V 0.252801 0.593581 85 (B2)--V 0.263340 0.907985 86 (B2)--V 0.273088 0.732945 87 (A1)--V 0.284406 0.803281 88 (A1)--V 0.312728 1.344844 89 (B2)--V 0.313141 1.324577 90 (B2)--V 0.315503 1.251628 91 (A1)--V 0.337447 1.223051 92 (A2)--V 0.361224 1.463806 93 (B1)--V 0.380902 1.475317 94 (A1)--V 0.410326 1.662535 95 (A1)--V 0.413836 1.600095 96 (B2)--V 0.429162 1.260770 97 (B1)--V 0.432966 1.693992 98 (B2)--V 0.462468 1.403077 99 (A1)--V 0.468800 1.748139 100 (B1)--V 0.471723 1.516651 101 (B1)--V 0.487798 1.647338 102 (A2)--V 0.497240 1.522935 103 (A1)--V 0.501439 1.580731 104 (B2)--V 0.502242 1.580799 105 (B2)--V 0.522574 1.844856 106 (A1)--V 0.532384 1.719034 107 (A1)--V 0.538385 1.912609 108 (A2)--V 0.546037 1.254682 109 (B2)--V 0.554235 1.677371 110 (B1)--V 0.554782 1.447631 111 (B1)--V 0.584302 1.531410 112 (A1)--V 0.585962 1.619986 113 (A1)--V 0.611946 2.035824 114 (A2)--V 0.624108 1.483367 115 (A1)--V 0.633147 1.715433 116 (B2)--V 0.633677 2.163137 117 (B1)--V 0.643827 1.572090 118 (A1)--V 0.665765 1.685046 119 (B2)--V 0.672018 1.904256 120 (B2)--V 0.681207 1.830681 121 (A2)--V 0.684321 1.362181 122 (A1)--V 0.712889 1.867082 123 (B1)--V 0.713131 1.523976 124 (A1)--V 0.735001 2.101949 125 (B1)--V 0.741017 1.571285 126 (A2)--V 0.781924 1.396094 127 (B2)--V 0.792839 1.806357 128 (A1)--V 0.795440 2.021886 129 (A1)--V 0.806603 2.264688 130 (B2)--V 0.807222 2.070153 131 (B2)--V 0.833013 1.995412 132 (A1)--V 0.851384 2.006066 133 (A1)--V 0.856710 2.249628 134 (B2)--V 0.858533 2.309118 135 (A2)--V 0.876824 1.628740 136 (A1)--V 0.879909 2.360530 137 (B2)--V 0.908331 1.587146 138 (A1)--V 0.927476 2.555270 139 (B1)--V 0.932737 1.623635 140 (B2)--V 0.964411 1.550946 141 (B1)--V 0.975228 1.728590 142 (A1)--V 1.005401 2.570776 143 (B2)--V 1.051412 2.073334 144 (A1)--V 1.064479 2.099242 145 (A2)--V 1.142232 1.700644 146 (B2)--V 1.144461 1.814355 147 (B1)--V 1.176933 1.855190 148 (A1)--V 1.201702 3.245130 149 (A1)--V 1.221678 2.325555 150 (A2)--V 1.254569 1.940829 151 (B1)--V 1.255034 1.909619 152 (A1)--V 1.266390 3.029137 153 (B2)--V 1.317930 2.591055 154 (A1)--V 1.324735 2.801433 155 (A1)--V 1.335609 2.464995 156 (B1)--V 1.341446 2.156268 157 (B2)--V 1.354381 2.569685 158 (B2)--V 1.372497 2.528876 159 (A1)--V 1.407479 2.596575 160 (A1)--V 1.505897 3.263025 161 (B2)--V 1.516718 2.534459 162 (B2)--V 1.535537 3.211740 163 (A1)--V 1.569632 2.487961 164 (A2)--V 1.595732 2.137244 165 (A1)--V 1.604301 3.210656 166 (B2)--V 1.625552 2.937622 167 (A1)--V 1.721859 3.543540 168 (B1)--V 1.772357 2.612140 169 (B2)--V 1.789861 3.165681 170 (A2)--V 1.796235 2.637788 171 (A1)--V 1.842881 4.061445 172 (A2)--V 1.868018 6.226462 173 (B1)--V 1.920934 5.817850 174 (A1)--V 1.949639 5.525065 175 (A2)--V 2.006216 2.733508 176 (B2)--V 2.030343 5.269519 177 (B1)--V 2.035706 6.072357 178 (B1)--V 2.107675 4.238475 179 (A1)--V 2.153029 5.257053 180 (B2)--V 2.182754 5.993733 181 (A1)--V 2.291653 4.813806 182 (B2)--V 2.292400 5.049987 183 (B1)--V 2.317401 8.133180 184 (A1)--V 2.382345 5.639184 185 (B2)--V 2.382642 5.675561 186 (A2)--V 2.404750 5.565207 187 (A1)--V 2.418104 5.694704 188 (B2)--V 2.457972 6.073397 189 (A1)--V 2.494006 5.169962 190 (B1)--V 2.524590 5.624919 191 (B2)--V 2.535016 4.452736 192 (A1)--V 2.566744 5.758921 193 (A1)--V 2.631106 3.966553 194 (B2)--V 2.644407 5.747799 195 (B1)--V 2.674503 6.319409 196 (A1)--V 2.740084 4.775971 197 (B2)--V 2.749384 4.099989 198 (A1)--V 2.771628 4.432695 199 (B2)--V 2.774382 4.116874 200 (B1)--V 2.850340 6.301118 201 (B1)--V 2.859013 6.401586 202 (A1)--V 2.866757 6.987017 203 (A2)--V 2.889485 6.334958 204 (A2)--V 2.898032 6.323875 205 (B2)--V 2.959714 5.095294 206 (A1)--V 2.971466 5.453686 207 (B2)--V 3.009987 5.272810 208 (A2)--V 3.037436 4.664928 209 (A1)--V 3.091089 4.877432 210 (B1)--V 3.120408 4.882368 211 (B1)--V 3.154582 6.440755 212 (B2)--V 3.212866 5.114128 213 (A1)--V 3.226048 5.337222 214 (A2)--V 3.262319 4.947962 215 (A2)--V 3.280862 4.922992 216 (B2)--V 3.290926 6.554486 217 (A1)--V 3.332788 6.049778 218 (B1)--V 3.344975 5.128214 219 (B2)--V 3.349863 6.005320 220 (B1)--V 3.382430 5.124285 221 (A1)--V 3.391621 6.049579 222 (B2)--V 3.452357 6.150322 223 (A1)--V 3.462885 5.932923 224 (A1)--V 3.494183 6.456033 225 (A2)--V 3.555398 5.323582 226 (A1)--V 3.563021 6.995453 227 (B1)--V 3.565624 5.346272 228 (A2)--V 3.575651 5.375312 229 (B1)--V 3.578249 5.370801 230 (B2)--V 3.587223 6.792982 231 (A1)--V 3.624268 6.488412 232 (B1)--V 3.633942 5.377452 233 (A2)--V 3.721369 5.545994 234 (B2)--V 3.757592 6.366596 235 (A1)--V 3.815364 6.032737 236 (B2)--V 3.817842 5.999285 237 (A1)--V 3.849133 6.278693 238 (B2)--V 3.876320 6.465279 239 (B2)--V 3.923982 6.347839 240 (A1)--V 3.942546 6.207919 241 (B2)--V 3.957752 5.825863 242 (A1)--V 3.982836 6.732078 243 (A1)--V 4.059755 6.117063 244 (A1)--V 4.360511 6.592588 245 (B2)--V 4.482628 6.853011 246 (A1)--V 4.555224 7.238642 247 (A1)--V 4.696510 7.559988 248 (B2)--V 4.793492 7.725847 249 (B2)--V 5.248307 8.395073 250 (A2)--V 6.329000 20.673941 251 (A1)--V 6.375061 20.690214 252 (B1)--V 6.380357 20.719325 253 (B2)--V 6.538993 20.658743 254 (A1)--V 6.544011 22.309854 255 (A1)--V 7.113947 29.461821 256 (B1)--V 7.645862 31.450385 257 (B2)--V 7.768902 31.570925 258 (A1)--V 7.933105 31.754896 259 (A1)--V 10.072895 37.495204 260 (A1)--V 23.634739 60.270256 261 (B2)--V 24.058064 60.398633 262 (A1)--V 24.058599 60.410249 263 (B2)--V 24.096184 60.410291 264 (A1)--V 24.111527 60.469319 265 (A1)--V 24.183086 60.420725 266 (B1)--V 25.974583 44.101121 267 (B2)--V 26.367687 45.023847 268 (A1)--V 27.454913 47.538713 269 (A1)--V 48.519387 179.150771 270 (A1)--V 216.186174 553.354667 271 (B1)--V 290.797962 757.662964 272 (B2)--V 290.932157 757.772279 273 (A1)--V 291.133510 757.940717 274 (A1)--V 1021.121158 2599.031515 Total kinetic energy from orbitals= 3.260711469409D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124261/Gau-10069.EIn" output file "/scratch/webmo-13362/124261/Gau-10069.EOu" message file "/scratch/webmo-13362/124261/Gau-10069.EMs" fchk file "/scratch/webmo-13362/124261/Gau-10069.EFC" mat. el file "/scratch/webmo-13362/124261/Gau-10069.EUF" Writing Wrt12E file "/scratch/webmo-13362/124261/Gau-10069.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 37675 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: 21. 1-bromo-4-chlorobenzene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.57336 2 C 1 s Val( 2s) 0.94238 -0.11264 3 C 1 s Ryd( 3s) 0.00147 2.10037 4 C 1 s Ryd( 4s) 0.00017 7.58582 5 C 1 s Ryd( 5s) 0.00001 12.51977 6 C 1 px Val( 2p) 0.98866 -0.13768 7 C 1 px Ryd( 3p) 0.00111 0.58827 8 C 1 px Ryd( 4p) 0.00034 0.26612 9 C 1 px Ryd( 5p) 0.00002 2.79077 10 C 1 py Val( 2p) 1.16993 -0.09667 11 C 1 py Ryd( 3p) 0.00516 1.11031 12 C 1 py Ryd( 4p) 0.00022 0.72490 13 C 1 py Ryd( 5p) 0.00007 3.62147 14 C 1 pz Val( 2p) 1.09529 -0.06594 15 C 1 pz Ryd( 3p) 0.00617 0.99358 16 C 1 pz Ryd( 5p) 0.00016 0.70239 17 C 1 pz Ryd( 4p) 0.00020 3.63115 18 C 1 dxy Ryd( 3d) 0.00065 1.33728 19 C 1 dxy Ryd( 4d) 0.00004 3.06704 20 C 1 dxz Ryd( 3d) 0.00040 1.33631 21 C 1 dxz Ryd( 4d) 0.00008 3.10631 22 C 1 dyz Ryd( 3d) 0.00106 2.12883 23 C 1 dyz Ryd( 4d) 0.00058 3.76117 24 C 1 dx2y2 Ryd( 3d) 0.00148 1.68221 25 C 1 dx2y2 Ryd( 4d) 0.00008 3.49795 26 C 1 dz2 Ryd( 3d) 0.00137 2.22472 27 C 1 dz2 Ryd( 4d) 0.00020 3.65886 28 C 2 s Cor( 1s) 1.99999 -10.61680 29 C 2 s Val( 2s) 0.94723 -0.17597 30 C 2 s Ryd( 3s) 0.00135 1.43993 31 C 2 s Ryd( 4s) 0.00027 6.02911 32 C 2 s Ryd( 5s) 0.00001 13.81324 33 C 2 px Val( 2p) 1.07464 -0.16906 34 C 2 px Ryd( 3p) 0.00118 0.62659 35 C 2 px Ryd( 4p) 0.00011 1.96505 36 C 2 px Ryd( 5p) 0.00003 1.12343 37 C 2 py Val( 2p) 1.08970 -0.06866 38 C 2 py Ryd( 3p) 0.00607 0.83460 39 C 2 py Ryd( 5p) 0.00009 3.01909 40 C 2 py Ryd( 4p) 0.00010 2.37326 41 C 2 pz Val( 2p) 0.98233 -0.14247 42 C 2 pz Ryd( 3p) 0.00639 0.99088 43 C 2 pz Ryd( 4p) 0.00025 2.86021 44 C 2 pz Ryd( 5p) 0.00004 1.63901 45 C 2 dxy Ryd( 3d) 0.00034 1.17659 46 C 2 dxy Ryd( 4d) 0.00015 3.32062 47 C 2 dxz Ryd( 3d) 0.00181 1.09993 48 C 2 dxz Ryd( 4d) 0.00008 3.31291 49 C 2 dyz Ryd( 3d) 0.00134 1.78127 50 C 2 dyz Ryd( 4d) 0.00039 3.77038 51 C 2 dx2y2 Ryd( 3d) 0.00154 2.30202 52 C 2 dx2y2 Ryd( 4d) 0.00027 3.62327 53 C 2 dz2 Ryd( 3d) 0.00399 1.54965 54 C 2 dz2 Ryd( 4d) 0.00032 3.66900 55 C 3 s Cor( 1s) 1.99999 -10.57336 56 C 3 s Val( 2s) 0.94238 -0.11264 57 C 3 s Ryd( 3s) 0.00147 2.10037 58 C 3 s Ryd( 4s) 0.00017 7.58582 59 C 3 s Ryd( 5s) 0.00001 12.51976 60 C 3 px Val( 2p) 0.98866 -0.13768 61 C 3 px Ryd( 3p) 0.00111 0.58827 62 C 3 px Ryd( 4p) 0.00034 0.26612 63 C 3 px Ryd( 5p) 0.00002 2.79077 64 C 3 py Val( 2p) 1.16993 -0.09667 65 C 3 py Ryd( 3p) 0.00516 1.11031 66 C 3 py Ryd( 4p) 0.00022 0.72490 67 C 3 py Ryd( 5p) 0.00007 3.62147 68 C 3 pz Val( 2p) 1.09529 -0.06594 69 C 3 pz Ryd( 3p) 0.00617 0.99358 70 C 3 pz Ryd( 5p) 0.00016 0.70239 71 C 3 pz Ryd( 4p) 0.00020 3.63115 72 C 3 dxy Ryd( 3d) 0.00065 1.33728 73 C 3 dxy Ryd( 4d) 0.00004 3.06704 74 C 3 dxz Ryd( 3d) 0.00040 1.33631 75 C 3 dxz Ryd( 4d) 0.00008 3.10631 76 C 3 dyz Ryd( 3d) 0.00106 2.12883 77 C 3 dyz Ryd( 4d) 0.00058 3.76117 78 C 3 dx2y2 Ryd( 3d) 0.00148 1.68221 79 C 3 dx2y2 Ryd( 4d) 0.00008 3.49795 80 C 3 dz2 Ryd( 3d) 0.00137 2.22472 81 C 3 dz2 Ryd( 4d) 0.00020 3.65886 82 C 4 s Cor( 1s) 1.99999 -10.57262 83 C 4 s Val( 2s) 0.94324 -0.11409 84 C 4 s Ryd( 3s) 0.00132 2.12565 85 C 4 s Ryd( 4s) 0.00016 6.26548 86 C 4 s Ryd( 5s) 0.00002 14.32650 87 C 4 px Val( 2p) 0.99364 -0.13839 88 C 4 px Ryd( 3p) 0.00105 0.59497 89 C 4 px Ryd( 4p) 0.00038 0.26111 90 C 4 px Ryd( 5p) 0.00001 2.78585 91 C 4 py Val( 2p) 1.16330 -0.09390 92 C 4 py Ryd( 3p) 0.00496 1.08337 93 C 4 py Ryd( 4p) 0.00029 0.66586 94 C 4 py Ryd( 5p) 0.00009 3.61422 95 C 4 pz Val( 2p) 1.09457 -0.06487 96 C 4 pz Ryd( 3p) 0.00570 1.01197 97 C 4 pz Ryd( 4p) 0.00022 0.81370 98 C 4 pz Ryd( 5p) 0.00019 3.64044 99 C 4 dxy Ryd( 3d) 0.00064 1.31107 100 C 4 dxy Ryd( 4d) 0.00004 3.09308 101 C 4 dxz Ryd( 3d) 0.00036 1.31215 102 C 4 dxz Ryd( 4d) 0.00008 3.14059 103 C 4 dyz Ryd( 3d) 0.00104 2.22608 104 C 4 dyz Ryd( 4d) 0.00058 3.78900 105 C 4 dx2y2 Ryd( 3d) 0.00137 1.71080 106 C 4 dx2y2 Ryd( 4d) 0.00008 3.52970 107 C 4 dz2 Ryd( 3d) 0.00132 2.23596 108 C 4 dz2 Ryd( 4d) 0.00018 3.68311 109 C 5 s Cor( 1s) 1.99999 -10.62111 110 C 5 s Val( 2s) 0.92700 -0.16667 111 C 5 s Ryd( 3s) 0.00062 1.23358 112 C 5 s Ryd( 4s) 0.00027 3.11660 113 C 5 s Ryd( 5s) 0.00001 17.81977 114 C 5 px Val( 2p) 1.06514 -0.16780 115 C 5 px Ryd( 3p) 0.00108 0.67164 116 C 5 px Ryd( 4p) 0.00011 2.08030 117 C 5 px Ryd( 5p) 0.00006 0.98090 118 C 5 py Val( 2p) 1.10224 -0.07598 119 C 5 py Ryd( 3p) 0.00544 0.95370 120 C 5 py Ryd( 5p) 0.00008 3.24514 121 C 5 py Ryd( 4p) 0.00011 2.43793 122 C 5 pz Val( 2p) 0.93386 -0.12991 123 C 5 pz Ryd( 3p) 0.00643 1.00957 124 C 5 pz Ryd( 4p) 0.00025 2.98122 125 C 5 pz Ryd( 5p) 0.00011 1.94907 126 C 5 dxy Ryd( 3d) 0.00038 1.23644 127 C 5 dxy Ryd( 4d) 0.00012 3.27310 128 C 5 dxz Ryd( 3d) 0.00223 1.20122 129 C 5 dxz Ryd( 4d) 0.00007 3.28188 130 C 5 dyz Ryd( 3d) 0.00150 1.93760 131 C 5 dyz Ryd( 4d) 0.00038 3.78838 132 C 5 dx2y2 Ryd( 3d) 0.00142 2.32149 133 C 5 dx2y2 Ryd( 4d) 0.00029 3.65148 134 C 5 dz2 Ryd( 3d) 0.00257 1.99149 135 C 5 dz2 Ryd( 4d) 0.00035 3.67440 136 C 6 s Cor( 1s) 1.99999 -10.57262 137 C 6 s Val( 2s) 0.94324 -0.11409 138 C 6 s Ryd( 3s) 0.00132 2.12565 139 C 6 s Ryd( 4s) 0.00016 6.26547 140 C 6 s Ryd( 5s) 0.00002 14.32651 141 C 6 px Val( 2p) 0.99364 -0.13839 142 C 6 px Ryd( 3p) 0.00105 0.59497 143 C 6 px Ryd( 4p) 0.00038 0.26111 144 C 6 px Ryd( 5p) 0.00001 2.78585 145 C 6 py Val( 2p) 1.16330 -0.09390 146 C 6 py Ryd( 3p) 0.00496 1.08337 147 C 6 py Ryd( 4p) 0.00029 0.66586 148 C 6 py Ryd( 5p) 0.00009 3.61422 149 C 6 pz Val( 2p) 1.09457 -0.06487 150 C 6 pz Ryd( 3p) 0.00570 1.01197 151 C 6 pz Ryd( 4p) 0.00022 0.81370 152 C 6 pz Ryd( 5p) 0.00019 3.64044 153 C 6 dxy Ryd( 3d) 0.00064 1.31107 154 C 6 dxy Ryd( 4d) 0.00004 3.09308 155 C 6 dxz Ryd( 3d) 0.00036 1.31215 156 C 6 dxz Ryd( 4d) 0.00008 3.14059 157 C 6 dyz Ryd( 3d) 0.00104 2.22608 158 C 6 dyz Ryd( 4d) 0.00058 3.78900 159 C 6 dx2y2 Ryd( 3d) 0.00137 1.71080 160 C 6 dx2y2 Ryd( 4d) 0.00008 3.52970 161 C 6 dz2 Ryd( 3d) 0.00132 2.23596 162 C 6 dz2 Ryd( 4d) 0.00018 3.68311 163 H 7 s Val( 1s) 0.76294 0.06186 164 H 7 s Ryd( 2s) 0.00089 0.73042 165 H 7 s Ryd( 3s) 0.00016 2.39764 166 H 7 px Ryd( 2p) 0.00007 1.82838 167 H 7 py Ryd( 2p) 0.00054 2.49677 168 H 7 pz Ryd( 2p) 0.00020 2.34715 169 Cl 8 s Cor( 1s) 2.00000 -102.28583 170 Cl 8 s Cor( 2s) 1.99999 -10.22746 171 Cl 8 s Val( 3s) 1.82870 -0.80035 172 Cl 8 s Ryd( 4s) 0.00063 1.69477 173 Cl 8 s Ryd( 5s) 0.00002 1.26684 174 Cl 8 s Ryd( 6s) 0.00000 16.95388 175 Cl 8 s Ryd( 7s) 0.00000 208.25670 176 Cl 8 px Cor( 2p) 2.00000 -7.54640 177 Cl 8 px Val( 3p) 1.92974 -0.38432 178 Cl 8 px Ryd( 4p) 0.00202 0.44683 179 Cl 8 px Ryd( 5p) 0.00001 0.68095 180 Cl 8 px Ryd( 7p) 0.00000 6.03294 181 Cl 8 px Ryd( 6p) 0.00000 21.65741 182 Cl 8 py Cor( 2p) 2.00000 -7.54629 183 Cl 8 py Val( 3p) 1.96963 -0.38805 184 Cl 8 py Ryd( 4p) 0.00144 0.49169 185 Cl 8 py Ryd( 5p) 0.00004 0.95123 186 Cl 8 py Ryd( 6p) 0.00001 6.45265 187 Cl 8 py Ryd( 7p) 0.00000 20.74070 188 Cl 8 pz Cor( 2p) 2.00000 -7.55310 189 Cl 8 pz Val( 3p) 1.23432 -0.28580 190 Cl 8 pz Ryd( 4p) 0.00254 0.48186 191 Cl 8 pz Ryd( 5p) 0.00007 0.80287 192 Cl 8 pz Ryd( 6p) 0.00003 9.86341 193 Cl 8 pz Ryd( 7p) 0.00000 17.54525 194 Cl 8 dxy Ryd( 3d) 0.00008 0.60084 195 Cl 8 dxy Ryd( 4d) 0.00000 2.34944 196 Cl 8 dxz Ryd( 3d) 0.00369 0.74515 197 Cl 8 dxz Ryd( 4d) 0.00002 2.50060 198 Cl 8 dyz Ryd( 3d) 0.00145 0.93893 199 Cl 8 dyz Ryd( 4d) 0.00004 2.65873 200 Cl 8 dx2y2 Ryd( 3d) 0.00008 0.65281 201 Cl 8 dx2y2 Ryd( 4d) 0.00001 2.42510 202 Cl 8 dz2 Ryd( 3d) 0.00977 1.23691 203 Cl 8 dz2 Ryd( 4d) 0.00002 2.79948 204 H 9 s Val( 1s) 0.76294 0.06186 205 H 9 s Ryd( 2s) 0.00089 0.73042 206 H 9 s Ryd( 3s) 0.00016 2.39764 207 H 9 px Ryd( 2p) 0.00007 1.82838 208 H 9 py Ryd( 2p) 0.00054 2.49677 209 H 9 pz Ryd( 2p) 0.00020 2.34715 210 H 10 s Val( 1s) 0.76308 0.06258 211 H 10 s Ryd( 2s) 0.00089 0.72523 212 H 10 s Ryd( 3s) 0.00016 2.40290 213 H 10 px Ryd( 2p) 0.00008 1.82284 214 H 10 py Ryd( 2p) 0.00053 2.49586 215 H 10 pz Ryd( 2p) 0.00020 2.33205 216 Br 11 s Cor( 1s) 2.00000 -480.53840 217 Br 11 s Cor( 2s) 2.00000 -66.17558 218 Br 11 s Cor( 3s) 2.00000 -10.96677 219 Br 11 s Val( 4s) 1.85278 -0.76538 220 Br 11 s Ryd( 5s) 0.00135 1.24160 221 Br 11 s Ryd( 6s) 0.00002 0.92719 222 Br 11 s Ryd( 7s) 0.00000 6.85563 223 Br 11 s Ryd( 9s) 0.00000 957.28581 224 Br 11 s Ryd( 8s) 0.00000 112.03304 225 Br 11 px Cor( 2p) 2.00000 -57.15042 226 Br 11 px Cor( 3p) 2.00000 -6.83900 227 Br 11 px Val( 4p) 1.93753 -0.35221 228 Br 11 px Ryd( 5p) 0.00149 0.46892 229 Br 11 px Ryd( 6p) 0.00002 0.24503 230 Br 11 px Ryd( 7p) 0.00001 3.66049 231 Br 11 px Ryd( 8p) 0.00000 11.39482 232 Br 11 px Ryd( 9p) 0.00000 285.21231 233 Br 11 py Cor( 2p) 2.00000 -57.15038 234 Br 11 py Cor( 3p) 2.00000 -6.83891 235 Br 11 py Val( 4p) 1.97308 -0.35544 236 Br 11 py Ryd( 5p) 0.00109 0.54680 237 Br 11 py Ryd( 6p) 0.00003 0.24987 238 Br 11 py Ryd( 7p) 0.00002 3.88977 239 Br 11 py Ryd( 8p) 0.00000 11.05613 240 Br 11 py Ryd( 9p) 0.00000 285.20779 241 Br 11 pz Cor( 2p) 2.00000 -57.15302 242 Br 11 pz Cor( 3p) 2.00000 -6.84914 243 Br 11 pz Val( 4p) 1.14123 -0.25218 244 Br 11 pz Ryd( 5p) 0.00326 0.55654 245 Br 11 pz Ryd( 7p) 0.00002 0.25203 246 Br 11 pz Ryd( 6p) 0.00003 4.87995 247 Br 11 pz Ryd( 8p) 0.00000 9.83008 248 Br 11 pz Ryd( 9p) 0.00000 285.40464 249 Br 11 dxy Cor( 3d) 1.99999 -2.86738 250 Br 11 dxy Ryd( 4d) 0.00009 0.58323 251 Br 11 dxy Ryd( 5d) 0.00002 1.72089 252 Br 11 dxy Ryd( 6d) 0.00000 6.26812 253 Br 11 dxz Cor( 3d) 1.99998 -2.87646 254 Br 11 dxz Ryd( 4d) 0.00248 0.70494 255 Br 11 dxz Ryd( 5d) 0.00001 1.90947 256 Br 11 dxz Ryd( 6d) 0.00000 6.26378 257 Br 11 dyz Cor( 3d) 1.99995 -2.87628 258 Br 11 dyz Ryd( 4d) 0.00063 0.99568 259 Br 11 dyz Ryd( 5d) 0.00008 2.20655 260 Br 11 dyz Ryd( 6d) 0.00000 6.29029 261 Br 11 dx2y2 Cor( 3d) 1.99998 -2.86737 262 Br 11 dx2y2 Ryd( 4d) 0.00007 0.64330 263 Br 11 dx2y2 Ryd( 5d) 0.00001 1.81211 264 Br 11 dx2y2 Ryd( 6d) 0.00000 6.29391 265 Br 11 dz2 Cor( 3d) 1.99992 -2.87995 266 Br 11 dz2 Ryd( 4d) 0.00460 1.61484 267 Br 11 dz2 Ryd( 6d) 0.00001 2.34150 268 Br 11 dz2 Ryd( 5d) 0.00001 6.17050 269 H 12 s Val( 1s) 0.76308 0.06258 270 H 12 s Ryd( 2s) 0.00089 0.72523 271 H 12 s Ryd( 3s) 0.00016 2.40290 272 H 12 px Ryd( 2p) 0.00008 1.82284 273 H 12 py Ryd( 2p) 0.00053 2.49586 274 H 12 pz Ryd( 2p) 0.00020 2.33205 Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom Cl 8 Population inversion found on atom Br 11 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.21728 1.99999 4.19626 0.02103 6.21728 C 2 -0.12003 1.99999 4.09390 0.02614 6.12003 C 3 -0.21728 1.99999 4.19626 0.02103 6.21728 C 4 -0.21483 1.99999 4.19475 0.02008 6.21483 C 5 -0.05211 1.99999 4.02824 0.02388 6.05211 C 6 -0.21483 1.99999 4.19475 0.02008 6.21483 H 7 0.23522 0.00000 0.76294 0.00185 0.76478 Cl 8 0.01562 9.99999 6.96240 0.02199 16.98438 H 9 0.23522 0.00000 0.76294 0.00185 0.76478 H 10 0.23506 0.00000 0.76308 0.00186 0.76494 Br 11 0.08018 27.99983 6.90462 0.01537 34.91982 H 12 0.23506 0.00000 0.76308 0.00186 0.76494 ==================================================================== * Total * 0.00000 49.99978 41.82322 0.17700 92.00000 Natural Population --------------------------------------------------------- Core 49.99978 ( 99.9996% of 50) Valence 41.82322 ( 99.5791% of 42) Natural Minimal Basis 91.82300 ( 99.8076% of 92) Natural Rydberg Basis 0.17700 ( 0.1924% of 92) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.94)2p( 3.25)3p( 0.01) C 2 [core]2s( 0.95)2p( 3.15)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.94)2p( 3.25)3p( 0.01) C 4 [core]2s( 0.94)2p( 3.25)3p( 0.01) C 5 [core]2s( 0.93)2p( 3.10)3p( 0.01)3d( 0.01) C 6 [core]2s( 0.94)2p( 3.25)3p( 0.01) H 7 1s( 0.76) Cl 8 [core]3s( 1.83)3p( 5.13)3d( 0.02)4p( 0.01) H 9 1s( 0.76) H 10 1s( 0.76) Br 11 [core]4s( 1.85)4p( 5.05)4d( 0.01)5p( 0.01) H 12 1s( 0.76) 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 88.66699 3.33301 25 12 0 9 3 3 2 2 1.67 89.87747 2.12253 25 14 0 7 1 3 3 2 1.66 90.54641 1.45359 25 15 0 6 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 49.99978 (100.000% of 50) Valence Lewis 40.54663 ( 96.540% of 42) ================== ============================= Total Lewis 90.54641 ( 98.420% of 92) ----------------------------------------------------- Valence non-Lewis 1.35248 ( 1.470% of 92) Rydberg non-Lewis 0.10111 ( 0.110% of 92) ================== ============================= Total non-Lewis 1.45359 ( 1.580% of 92) ------------------------------------------------------- (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. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 2)Cl 8 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 9. (2.00000) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 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 10. (2.00000) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 5)Cl 8 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 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 12. (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 13. (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 14. (2.00000) 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 15. (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 16. (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 17. (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 18. (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 19. (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 20. (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 21. (1.99999) 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 22. (1.99998) 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 23. (1.99995) 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 24. (1.99998) 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 25. (1.99992) 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 26. (1.99256) LP ( 1)Cl 8 s( 82.06%)p 0.22( 17.91%)d 0.00( 0.03%) 0.0000 0.0000 0.9059 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4229 0.0163 -0.0024 -0.0010 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.0005 -0.0166 -0.0018 27. (1.97061) LP ( 2)Cl 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0134 -0.0005 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0017 0.0000 0.0000 0.0000 0.0000 28. (1.93100) LP ( 3)Cl 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 0.9997 0.0131 -0.0020 -0.0001 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99402) LP ( 1)Br 11 s( 85.71%)p 0.17( 14.28%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.9258 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3776 0.0141 -0.0008 -0.0022 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0006 0.0000 0.0000 -0.0076 -0.0003 -0.0024 30. (1.97388) LP ( 2)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 0.9998 -0.0149 0.0005 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.93845) LP ( 3)Br 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0145 -0.0021 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0011 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.97938) BD ( 1) C 1- C 2 ( 49.62%) 0.7044* C 1 s( 35.96%)p 1.78( 63.89%)d 0.00( 0.15%) 0.0000 0.5993 -0.0190 0.0053 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.6750 -0.0058 -0.0125 -0.0004 0.4256 -0.0437 0.0032 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0067 -0.0325 0.0007 -0.0010 0.0033 ( 50.38%) 0.7098* C 2 s( 38.88%)p 1.57( 61.01%)d 0.00( 0.11%) 0.0000 0.6234 -0.0129 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.7065 0.0252 0.0006 -0.0019 -0.3316 0.0156 -0.0101 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.0100 -0.0233 -0.0052 0.0158 -0.0075 33. (1.96332) BD ( 1) C 1- C 6 ( 50.02%) 0.7073* C 1 s( 35.69%)p 1.80( 64.17%)d 0.00( 0.15%) 0.0000 0.5973 -0.0103 -0.0056 0.0008 0.0000 0.0000 0.0000 0.0000 0.0268 -0.0428 -0.0062 0.0004 -0.7993 0.0098 0.0086 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0023 -0.0131 0.0072 0.0339 -0.0046 ( 49.98%) 0.7069* C 6 s( 35.89%)p 1.78( 63.97%)d 0.00( 0.14%) 0.0000 0.5990 -0.0118 -0.0037 0.0011 0.0000 0.0000 0.0000 0.0000 0.0272 -0.0417 -0.0070 -0.0004 0.7981 0.0099 0.0081 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0021 -0.0136 0.0072 0.0327 0.0055 34. (1.66362) BD ( 2) C 1- C 6 ( 49.81%) 0.7058* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0183 -0.0165 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0176 0.0018 -0.0167 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.19%) 0.7084* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0176 -0.0163 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0170 0.0012 0.0163 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.97894) BD ( 1) C 1- H 12 ( 61.85%) 0.7865* C 1 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.04%) 0.0000 0.5305 0.0226 -0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.7351 0.0079 0.0014 -0.0014 0.4208 0.0131 -0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0100 0.0081 -0.0161 -0.0004 0.0008 0.0037 ( 38.15%) 0.6176* H 12 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0006 -0.0014 0.0000 -0.0210 -0.0114 36. (1.97938) BD ( 1) C 2- C 3 ( 50.38%) 0.7098* C 2 s( 38.88%)p 1.57( 61.01%)d 0.00( 0.11%) 0.0000 0.6234 -0.0129 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7065 -0.0252 -0.0006 0.0019 -0.3316 0.0156 -0.0101 0.0016 0.0000 0.0000 0.0000 0.0000 0.0105 0.0100 -0.0233 -0.0052 0.0158 -0.0075 ( 49.62%) 0.7044* C 3 s( 35.96%)p 1.78( 63.89%)d 0.00( 0.15%) 0.0000 0.5993 -0.0190 0.0053 -0.0010 0.0000 0.0000 0.0000 0.0000 0.6750 0.0058 0.0125 0.0004 0.4256 -0.0437 0.0032 0.0004 0.0000 0.0000 0.0000 0.0000 0.0196 0.0067 -0.0325 0.0007 -0.0010 0.0033 37. (1.67797) BD ( 2) C 2- C 3 ( 53.30%) 0.7301* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0011 -0.0099 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 -0.0049 -0.0034 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 46.70%) 0.6834* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0045 -0.0135 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 0.0021 -0.0028 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.98452) BD ( 1) C 2-Br 11 ( 49.95%) 0.7068* C 2 s( 22.00%)p 3.53( 77.65%)d 0.02( 0.35%) 0.0000 0.4681 0.0304 -0.0020 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8808 -0.0246 0.0064 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.0086 0.0573 -0.0016 ( 50.05%) 0.7075*Br 11 s( 14.37%)p 5.93( 85.18%)d 0.03( 0.44%) 0.0000 0.0000 0.0000 0.3775 -0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9215 -0.0521 0.0027 -0.0017 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0010 0.0001 0.0000 0.0667 -0.0006 0.0013 39. (1.96332) BD ( 1) C 3- C 4 ( 50.02%) 0.7073* C 3 s( 35.69%)p 1.80( 64.17%)d 0.00( 0.15%) 0.0000 0.5973 -0.0103 -0.0056 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0268 0.0428 0.0062 -0.0004 -0.7993 0.0098 0.0086 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.0086 0.0023 -0.0131 0.0072 0.0339 -0.0046 ( 49.98%) 0.7069* C 4 s( 35.89%)p 1.78( 63.97%)d 0.00( 0.14%) 0.0000 0.5990 -0.0118 -0.0037 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0272 0.0417 0.0070 0.0004 0.7981 0.0099 0.0081 0.0046 0.0000 0.0000 0.0000 0.0000 0.0087 -0.0021 -0.0136 0.0072 0.0327 0.0055 40. (1.97894) BD ( 1) C 3- H 10 ( 61.85%) 0.7865* C 3 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.04%) 0.0000 0.5305 0.0226 -0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 -0.7351 -0.0079 -0.0014 0.0014 0.4208 0.0131 -0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0100 -0.0081 -0.0161 -0.0004 0.0008 0.0037 ( 38.15%) 0.6176* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0006 -0.0014 0.0000 0.0210 -0.0114 41. (1.97899) BD ( 1) C 4- C 5 ( 49.30%) 0.7022* C 4 s( 35.59%)p 1.81( 64.27%)d 0.00( 0.14%) 0.0000 0.5964 -0.0162 0.0032 -0.0017 0.0000 0.0000 0.0000 0.0000 0.6784 0.0054 0.0130 -0.0013 -0.4248 -0.0422 0.0022 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0076 -0.0311 -0.0001 -0.0008 -0.0034 ( 50.70%) 0.7120* C 5 s( 38.46%)p 1.60( 61.45%)d 0.00( 0.09%) 0.0000 0.6201 -0.0071 0.0017 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7067 -0.0185 -0.0012 0.0026 0.3380 -0.0194 0.0101 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0098 -0.0219 -0.0047 0.0122 -0.0078 42. (1.67290) BD ( 2) C 4- C 5 ( 47.24%) 0.6873* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0069 -0.0147 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0254 0.0026 0.0035 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 52.76%) 0.7263* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0089 -0.0097 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.0043 0.0041 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.97878) BD ( 1) C 4- H 9 ( 61.83%) 0.7863* C 4 s( 28.34%)p 2.53( 71.62%)d 0.00( 0.04%) 0.0000 0.5319 0.0212 0.0007 0.0008 0.0000 0.0000 0.0000 0.0000 -0.7322 -0.0063 -0.0014 -0.0016 -0.4241 0.0119 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0094 0.0085 -0.0157 -0.0009 0.0016 -0.0036 ( 38.17%) 0.6178* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0004 -0.0014 0.0000 0.0210 0.0119 44. (1.97899) BD ( 1) C 5- C 6 ( 50.70%) 0.7120* C 5 s( 38.46%)p 1.60( 61.45%)d 0.00( 0.09%) 0.0000 0.6201 -0.0071 0.0017 0.0001 0.0000 0.0000 0.0000 0.0000 0.7067 0.0185 0.0012 -0.0026 0.3380 -0.0194 0.0101 0.0019 0.0000 0.0000 0.0000 0.0000 0.0101 0.0098 -0.0219 -0.0047 0.0122 -0.0078 ( 49.30%) 0.7022* C 6 s( 35.59%)p 1.81( 64.27%)d 0.00( 0.14%) 0.0000 0.5964 -0.0162 0.0032 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.6784 -0.0054 -0.0130 0.0013 -0.4248 -0.0422 0.0022 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0178 0.0076 -0.0311 -0.0001 -0.0008 -0.0034 45. (1.98827) BD ( 1) C 5-Cl 8 ( 46.22%) 0.6798* C 5 s( 22.80%)p 3.38( 76.96%)d 0.01( 0.24%) 0.0000 0.4771 0.0177 -0.0053 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8772 -0.0028 -0.0055 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.0084 0.0473 0.0011 ( 53.78%) 0.7334*Cl 8 s( 17.93%)p 4.53( 81.23%)d 0.05( 0.84%) 0.0000 0.0000 0.4228 0.0227 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9004 -0.0402 -0.0071 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0001 0.0915 0.0012 46. (1.97878) BD ( 1) C 6- H 7 ( 61.83%) 0.7863* C 6 s( 28.34%)p 2.53( 71.62%)d 0.00( 0.04%) 0.0000 0.5319 0.0212 0.0007 0.0008 0.0000 0.0000 0.0000 0.0000 0.7322 0.0063 0.0014 0.0016 -0.4241 0.0119 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.0085 -0.0157 -0.0009 0.0016 -0.0036 ( 38.17%) 0.6178* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0004 -0.0014 0.0000 -0.0210 0.0119 ---------------- non-Lewis ---------------------------------------------------- 47. (0.02614) BD*( 1) C 1- C 2 ( 50.38%) 0.7098* C 1 s( 35.96%)p 1.78( 63.89%)d 0.00( 0.15%) 0.0000 -0.5993 0.0190 -0.0053 0.0010 0.0000 0.0000 0.0000 0.0000 0.6750 0.0058 0.0125 0.0004 -0.4256 0.0437 -0.0032 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0196 0.0067 0.0325 -0.0007 0.0010 -0.0033 ( 49.62%) -0.7044* C 2 s( 38.88%)p 1.57( 61.01%)d 0.00( 0.11%) 0.0000 -0.6234 0.0129 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7065 -0.0252 -0.0006 0.0019 0.3316 -0.0156 0.0101 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0105 0.0100 0.0233 0.0052 -0.0158 0.0075 48. (0.01804) BD*( 1) C 1- C 6 ( 49.98%) 0.7069* C 1 s( 35.69%)p 1.80( 64.17%)d 0.00( 0.15%) 0.0000 -0.5973 0.0103 0.0056 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0268 0.0428 0.0062 -0.0004 0.7993 -0.0098 -0.0086 0.0051 0.0000 0.0000 0.0000 0.0000 -0.0086 0.0023 0.0131 -0.0072 -0.0339 0.0046 ( 50.02%) -0.7073* C 6 s( 35.89%)p 1.78( 63.97%)d 0.00( 0.14%) 0.0000 -0.5990 0.0118 0.0037 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0272 0.0417 0.0070 0.0004 -0.7981 -0.0099 -0.0081 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0087 -0.0021 0.0136 -0.0072 -0.0327 -0.0055 49. (0.32060) BD*( 2) C 1- C 6 ( 50.19%) 0.7084* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0183 -0.0165 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0176 0.0018 -0.0167 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.81%) -0.7058* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0176 -0.0163 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0170 0.0012 0.0163 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (0.01399) BD*( 1) C 1- H 12 ( 38.15%) 0.6176* C 1 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.04%) 0.0000 -0.5305 -0.0226 0.0001 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.7351 -0.0079 -0.0014 0.0014 -0.4208 -0.0131 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0100 -0.0081 0.0161 0.0004 -0.0008 -0.0037 ( 61.85%) -0.7865* H 12 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0006 0.0014 0.0000 0.0210 0.0114 51. (0.02614) BD*( 1) C 2- C 3 ( 49.62%) 0.7044* C 2 s( 38.88%)p 1.57( 61.01%)d 0.00( 0.11%) 0.0000 0.6234 -0.0129 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7065 -0.0252 -0.0006 0.0019 -0.3316 0.0156 -0.0101 0.0016 0.0000 0.0000 0.0000 0.0000 0.0105 0.0100 -0.0233 -0.0052 0.0158 -0.0075 ( 50.38%) -0.7098* C 3 s( 35.96%)p 1.78( 63.89%)d 0.00( 0.15%) 0.0000 0.5993 -0.0190 0.0053 -0.0010 0.0000 0.0000 0.0000 0.0000 0.6750 0.0058 0.0125 0.0004 0.4256 -0.0437 0.0032 0.0004 0.0000 0.0000 0.0000 0.0000 0.0196 0.0067 -0.0325 0.0007 -0.0010 0.0033 52. (0.38618) BD*( 2) C 2- C 3 ( 46.70%) 0.6834* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 -0.0011 0.0099 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.0049 0.0034 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 53.30%) -0.7301* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 -0.0045 0.0135 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0260 -0.0021 0.0028 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (0.03119) BD*( 1) C 2-Br 11 ( 50.05%) 0.7075* C 2 s( 22.00%)p 3.53( 77.65%)d 0.02( 0.35%) 0.0000 0.4681 0.0304 -0.0020 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8808 -0.0246 0.0064 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.0086 0.0573 -0.0016 ( 49.95%) -0.7068*Br 11 s( 14.37%)p 5.93( 85.18%)d 0.03( 0.44%) 0.0000 0.0000 0.0000 0.3775 -0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9215 -0.0521 0.0027 -0.0017 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0010 0.0001 0.0000 0.0667 -0.0006 0.0013 54. (0.01804) BD*( 1) C 3- C 4 ( 49.98%) 0.7069* C 3 s( 35.69%)p 1.80( 64.17%)d 0.00( 0.15%) 0.0000 -0.5973 0.0103 0.0056 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0268 -0.0428 -0.0062 0.0004 0.7993 -0.0098 -0.0086 0.0051 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0023 0.0131 -0.0072 -0.0339 0.0046 ( 50.02%) -0.7073* C 4 s( 35.89%)p 1.78( 63.97%)d 0.00( 0.14%) 0.0000 -0.5990 0.0118 0.0037 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0272 -0.0417 -0.0070 -0.0004 -0.7981 -0.0099 -0.0081 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0021 0.0136 -0.0072 -0.0327 -0.0055 55. (0.01399) BD*( 1) C 3- H 10 ( 38.15%) 0.6176* C 3 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.04%) 0.0000 -0.5305 -0.0226 0.0001 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7351 0.0079 0.0014 -0.0014 -0.4208 -0.0131 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0100 0.0081 0.0161 0.0004 -0.0008 -0.0037 ( 61.85%) -0.7865* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0006 0.0014 0.0000 -0.0210 0.0114 56. (0.02777) BD*( 1) C 4- C 5 ( 50.70%) 0.7120* C 4 s( 35.59%)p 1.81( 64.27%)d 0.00( 0.14%) 0.0000 -0.5964 0.0162 -0.0032 0.0017 0.0000 0.0000 0.0000 0.0000 -0.6784 -0.0054 -0.0130 0.0013 0.4248 0.0422 -0.0022 0.0005 0.0000 0.0000 0.0000 0.0000 0.0178 0.0076 0.0311 0.0001 0.0008 0.0034 ( 49.30%) -0.7022* C 5 s( 38.46%)p 1.60( 61.45%)d 0.00( 0.09%) 0.0000 -0.6201 0.0071 -0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7067 0.0185 0.0012 -0.0026 -0.3380 0.0194 -0.0101 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0101 0.0098 0.0219 0.0047 -0.0122 0.0078 57. (0.38695) BD*( 2) C 4- C 5 ( 52.76%) 0.7263* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0069 -0.0147 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0254 0.0026 0.0035 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 47.24%) -0.6873* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0089 -0.0097 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.0043 0.0041 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (0.01328) BD*( 1) C 4- H 9 ( 38.17%) 0.6178* C 4 s( 28.34%)p 2.53( 71.62%)d 0.00( 0.04%) 0.0000 -0.5319 -0.0212 -0.0007 -0.0008 0.0000 0.0000 0.0000 0.0000 0.7322 0.0063 0.0014 0.0016 0.4241 -0.0119 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.0085 0.0157 0.0009 -0.0016 0.0036 ( 61.83%) -0.7863* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0004 0.0014 0.0000 -0.0210 -0.0119 59. (0.02777) BD*( 1) C 5- C 6 ( 49.30%) 0.7022* C 5 s( 38.46%)p 1.60( 61.45%)d 0.00( 0.09%) 0.0000 0.6201 -0.0071 0.0017 0.0001 0.0000 0.0000 0.0000 0.0000 0.7067 0.0185 0.0012 -0.0026 0.3380 -0.0194 0.0101 0.0019 0.0000 0.0000 0.0000 0.0000 0.0101 0.0098 -0.0219 -0.0047 0.0122 -0.0078 ( 50.70%) -0.7120* C 6 s( 35.59%)p 1.81( 64.27%)d 0.00( 0.14%) 0.0000 0.5964 -0.0162 0.0032 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.6784 -0.0054 -0.0130 0.0013 -0.4248 -0.0422 0.0022 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0178 0.0076 -0.0311 -0.0001 -0.0008 -0.0034 60. (0.02913) BD*( 1) C 5-Cl 8 ( 53.78%) 0.7334* C 5 s( 22.80%)p 3.38( 76.96%)d 0.01( 0.24%) 0.0000 0.4771 0.0177 -0.0053 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8772 -0.0028 -0.0055 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.0084 0.0473 0.0011 ( 46.22%) -0.6798*Cl 8 s( 17.93%)p 4.53( 81.23%)d 0.05( 0.84%) 0.0000 0.0000 0.4228 0.0227 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9004 -0.0402 -0.0071 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0001 0.0915 0.0012 61. (0.01328) BD*( 1) C 6- H 7 ( 38.17%) 0.6178* C 6 s( 28.34%)p 2.53( 71.62%)d 0.00( 0.04%) 0.0000 -0.5319 -0.0212 -0.0007 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.7322 -0.0063 -0.0014 -0.0016 0.4241 -0.0119 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0094 0.0085 0.0157 0.0009 -0.0016 0.0036 ( 61.83%) -0.7863* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0004 0.0014 0.0000 0.0210 -0.0119 62. (0.00643) RY ( 1) C 1 s( 1.78%)p49.70( 88.55%)d 5.42( 9.66%) 0.0000 0.0236 0.1142 0.0650 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0360 0.6247 0.0546 0.0197 -0.0108 0.6982 0.0214 0.0506 0.0000 0.0000 0.0000 0.0000 -0.1333 0.2409 -0.0429 -0.0224 0.0575 0.1232 63. (0.00232) RY ( 2) C 1 s( 0.17%)p99.99( 93.74%)d36.79( 6.09%) 0.0000 0.0075 0.0368 0.0034 -0.0153 0.0000 0.0000 0.0000 0.0000 0.0224 0.6685 0.0375 -0.0410 -0.0404 -0.6856 0.0052 0.1235 0.0000 0.0000 0.0000 0.0000 -0.1787 0.1448 -0.0131 0.0370 0.0118 -0.0796 64. (0.00109) RY ( 3) C 1 s( 0.00%)p 1.00( 77.51%)d 0.29( 22.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.8544 -0.2018 0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3595 0.0681 -0.2230 -0.2032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (0.00054) RY ( 4) C 1 s( 72.14%)p 0.16( 11.45%)d 0.23( 16.41%) 0.0000 0.0115 0.8465 0.0429 -0.0537 0.0000 0.0000 0.0000 0.0000 -0.0189 -0.2009 0.1639 0.0272 -0.0126 -0.0560 -0.1515 0.1412 0.0000 0.0000 0.0000 0.0000 -0.2591 0.0836 0.1385 -0.1570 -0.1991 0.0809 66. (0.00044) RY ( 5) C 1 s( 5.74%)p 2.70( 15.51%)d13.72( 78.75%) 0.0000 -0.0079 -0.0986 0.2093 0.0617 0.0000 0.0000 0.0000 0.0000 0.0151 -0.1448 -0.1242 0.2524 0.0168 -0.0220 0.0008 -0.2324 0.0000 0.0000 0.0000 0.0000 -0.6224 0.0848 0.2823 -0.0121 0.5576 -0.0473 67. (0.00039) RY ( 6) C 1 s( 0.00%)p 1.00( 10.75%)d 8.31( 89.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.2692 -0.1511 0.1100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0186 -0.2612 0.8776 0.2320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00025) RY ( 7) C 1 s( 17.33%)p 2.49( 43.11%)d 2.28( 39.56%) 0.0000 -0.0127 0.0299 0.4146 0.0179 0.0000 0.0000 0.0000 0.0000 0.0050 -0.0266 -0.0542 -0.2263 0.0035 -0.0259 0.1332 0.5981 0.0000 0.0000 0.0000 0.0000 0.0634 -0.3402 -0.1100 -0.0742 0.3837 0.3332 69. (0.00019) RY ( 8) C 1 s( 0.00%)p 1.00( 37.79%)d 1.65( 62.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 -0.4138 -0.4364 -0.1266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6911 -0.2018 0.1029 -0.3054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. (0.00014) RY ( 9) C 1 s( 2.13%)p28.60( 60.86%)d17.39( 37.01%) 0.0000 -0.0096 0.1404 -0.0073 0.0378 0.0000 0.0000 0.0000 0.0000 -0.0002 0.1497 -0.0489 0.2458 -0.0059 -0.0186 -0.6828 -0.2383 0.0000 0.0000 0.0000 0.0000 0.0878 -0.4076 -0.3501 0.1439 0.1921 0.1267 71. (0.00005) RY (10) C 1 s( 30.98%)p 0.45( 14.02%)d 1.78( 55.00%) 72. (0.00003) RY (11) C 1 s( 37.82%)p 0.68( 25.86%)d 0.96( 36.32%) 73. (0.00001) RY (12) C 1 s( 12.94%)p 4.21( 54.50%)d 2.52( 32.56%) 74. (0.00001) RY (13) C 1 s( 27.64%)p 2.05( 56.63%)d 0.57( 15.73%) 75. (0.00000) RY (14) C 1 s( 25.80%)p 0.67( 17.27%)d 2.21( 56.93%) 76. (0.00000) RY (15) C 1 s( 17.32%)p 2.10( 36.41%)d 2.67( 46.28%) 77. (0.00000) RY (16) C 1 s( 0.00%)p 1.00( 72.24%)d 0.38( 27.76%) 78. (0.00000) RY (17) C 1 s( 22.18%)p 2.11( 46.69%)d 1.40( 31.14%) 79. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 7.08%)d13.13( 92.92%) 80. (0.00000) RY (19) C 1 s( 0.00%)p 1.00( 12.82%)d 6.80( 87.18%) 81. (0.00000) RY (20) C 1 s( 0.00%)p 1.00( 81.88%)d 0.22( 18.12%) 82. (0.00000) RY (21) C 1 s( 13.64%)p 1.34( 18.27%)d 4.99( 68.09%) 83. (0.00000) RY (22) C 1 s( 12.57%)p 1.38( 17.30%)d 5.58( 70.14%) 84. (0.00627) RY ( 1) C 2 s( 1.52%)p60.34( 91.59%)d 4.54( 6.89%) 0.0000 -0.0007 -0.0086 0.1226 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0365 0.9558 -0.0228 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1382 -0.1327 -0.0922 -0.1541 85. (0.00608) RY ( 2) C 2 s( 0.00%)p 1.00( 88.00%)d 0.14( 12.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0394 0.9349 0.0659 -0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3409 -0.0613 0.0000 0.0000 0.0000 0.0000 86. (0.00301) RY ( 3) C 2 s( 0.00%)p 1.00( 38.90%)d 1.57( 61.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 -0.6228 -0.0312 -0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0280 0.0187 0.7796 -0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. (0.00057) RY ( 4) C 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 0.0145 0.0003 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8310 0.5551 -0.0317 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. (0.00056) RY ( 5) C 2 s( 28.08%)p 0.06( 1.73%)d 2.50( 70.19%) 0.0000 0.0132 0.5118 0.1232 0.0587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.0863 0.0927 -0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5142 0.2091 -0.5596 0.2839 89. (0.00053) RY ( 6) C 2 s( 0.00%)p 1.00( 13.96%)d 6.16( 86.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.3378 0.0435 -0.1537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9236 0.0856 0.0000 0.0000 0.0000 0.0000 90. (0.00039) RY ( 7) C 2 s( 39.06%)p 0.24( 9.27%)d 1.32( 51.67%) 0.0000 0.0321 0.0317 0.6221 -0.0397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0150 -0.2638 -0.1506 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3560 -0.3497 -0.4707 -0.2147 91. (0.00024) RY ( 8) C 2 s( 0.00%)p 1.00( 28.32%)d 2.53( 71.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 0.0506 -0.4965 -0.1844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1038 0.8403 0.0000 0.0000 0.0000 0.0000 92. (0.00009) RY ( 9) C 2 s( 34.97%)p 0.30( 10.41%)d 1.56( 54.62%) 93. (0.00008) RY (10) C 2 s( 0.00%)p 1.00( 93.42%)d 0.07( 6.58%) 94. (0.00007) RY (11) C 2 s( 0.00%)p 1.00( 76.35%)d 0.31( 23.65%) 95. (0.00003) RY (12) C 2 s( 5.48%)p15.08( 82.57%)d 2.18( 11.95%) 96. (0.00002) RY (13) C 2 s( 24.54%)p 1.55( 37.96%)d 1.53( 37.50%) 97. (0.00002) RY (14) C 2 s( 33.75%)p 0.53( 18.02%)d 1.43( 48.23%) 98. (0.00000) RY (15) C 2 s( 0.00%)p 1.00( 76.35%)d 0.31( 23.65%) 99. (0.00000) RY (16) C 2 s( 0.00%)p 1.00( 72.40%)d 0.38( 27.60%) 100. (0.00000) RY (17) C 2 s( 85.71%)p 0.07( 5.78%)d 0.10( 8.51%) 101. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 50.64%)d 0.97( 49.36%) 102. (0.00000) RY (19) C 2 s( 38.19%)p 0.29( 11.06%)d 1.33( 50.75%) 103. (0.00000) RY (20) C 2 s( 0.00%)p 1.00( 61.69%)d 0.62( 38.31%) 104. (0.00000) RY (21) C 2 s( 8.95%)p 3.56( 31.88%)d 6.62( 59.17%) 105. (0.00000) RY (22) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 106. (0.00643) RY ( 1) C 3 s( 1.78%)p49.70( 88.55%)d 5.42( 9.66%) 0.0000 0.0236 0.1142 0.0650 0.0013 0.0000 0.0000 0.0000 0.0000 0.0360 -0.6247 -0.0546 -0.0197 -0.0108 0.6982 0.0214 0.0506 0.0000 0.0000 0.0000 0.0000 0.1333 -0.2409 -0.0429 -0.0224 0.0575 0.1232 107. (0.00232) RY ( 2) C 3 s( 0.17%)p99.99( 93.74%)d36.79( 6.09%) 0.0000 0.0075 0.0368 0.0034 -0.0153 0.0000 0.0000 0.0000 0.0000 -0.0224 -0.6685 -0.0375 0.0410 -0.0404 -0.6856 0.0052 0.1235 0.0000 0.0000 0.0000 0.0000 0.1787 -0.1448 -0.0131 0.0370 0.0118 -0.0796 108. (0.00128) RY ( 3) C 3 s( 0.00%)p 1.00( 76.92%)d 0.30( 23.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.8530 -0.1937 0.0632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3518 -0.0760 -0.2435 -0.2050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. (0.00054) RY ( 4) C 3 s( 72.14%)p 0.16( 11.45%)d 0.23( 16.41%) 0.0000 0.0115 0.8465 0.0429 -0.0537 0.0000 0.0000 0.0000 0.0000 0.0189 0.2009 -0.1639 -0.0272 -0.0126 -0.0560 -0.1515 0.1412 0.0000 0.0000 0.0000 0.0000 0.2591 -0.0836 0.1385 -0.1570 -0.1991 0.0809 110. (0.00044) RY ( 5) C 3 s( 5.74%)p 2.70( 15.51%)d13.72( 78.75%) 0.0000 -0.0079 -0.0986 0.2093 0.0617 0.0000 0.0000 0.0000 0.0000 -0.0151 0.1448 0.1242 -0.2524 0.0168 -0.0220 0.0008 -0.2324 0.0000 0.0000 0.0000 0.0000 0.6224 -0.0848 0.2823 -0.0121 0.5576 -0.0473 111. (0.00036) RY ( 6) C 3 s( 0.00%)p 1.00( 11.19%)d 7.93( 88.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.2589 -0.1854 0.1025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0377 0.2730 0.8774 0.2056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. (0.00025) RY ( 7) C 3 s( 17.33%)p 2.49( 43.11%)d 2.28( 39.56%) 0.0000 -0.0127 0.0299 0.4146 0.0179 0.0000 0.0000 0.0000 0.0000 -0.0050 0.0266 0.0542 0.2263 0.0035 -0.0259 0.1332 0.5981 0.0000 0.0000 0.0000 0.0000 -0.0634 0.3402 -0.1100 -0.0742 0.3837 0.3332 113. (0.00019) RY ( 8) C 3 s( 0.00%)p 1.00( 37.94%)d 1.64( 62.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0144 0.4233 0.4268 0.1334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6940 -0.1825 -0.0393 0.3226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. (0.00014) RY ( 9) C 3 s( 2.13%)p28.60( 60.86%)d17.39( 37.01%) 0.0000 -0.0096 0.1404 -0.0073 0.0378 0.0000 0.0000 0.0000 0.0000 0.0002 -0.1497 0.0489 -0.2458 -0.0059 -0.0186 -0.6828 -0.2383 0.0000 0.0000 0.0000 0.0000 -0.0878 0.4076 -0.3501 0.1439 0.1921 0.1267 115. (0.00005) RY (10) C 3 s( 30.98%)p 0.45( 14.02%)d 1.78( 55.00%) 116. (0.00003) RY (11) C 3 s( 37.82%)p 0.68( 25.86%)d 0.96( 36.32%) 117. (0.00001) RY (12) C 3 s( 12.94%)p 4.21( 54.50%)d 2.52( 32.56%) 118. (0.00001) RY (13) C 3 s( 27.64%)p 2.05( 56.63%)d 0.57( 15.73%) 119. (0.00000) RY (14) C 3 s( 25.81%)p 0.67( 17.27%)d 2.21( 56.93%) 120. (0.00000) RY (15) C 3 s( 17.32%)p 2.10( 36.41%)d 2.67( 46.28%) 121. (0.00000) RY (16) C 3 s( 0.00%)p 1.00( 72.24%)d 0.38( 27.76%) 122. (0.00000) RY (17) C 3 s( 22.18%)p 2.11( 46.69%)d 1.40( 31.14%) 123. (0.00000) RY (18) C 3 s( 0.00%)p 1.00( 7.08%)d13.13( 92.92%) 124. (0.00000) RY (19) C 3 s( 0.00%)p 1.00( 12.82%)d 6.80( 87.18%) 125. (0.00000) RY (20) C 3 s( 0.00%)p 1.00( 81.88%)d 0.22( 18.12%) 126. (0.00000) RY (21) C 3 s( 13.64%)p 1.34( 18.27%)d 4.99( 68.09%) 127. (0.00000) RY (22) C 3 s( 12.57%)p 1.38( 17.30%)d 5.58( 70.14%) 128. (0.00606) RY ( 1) C 4 s( 1.53%)p56.82( 87.09%)d 7.42( 11.37%) 0.0000 0.0236 0.1063 0.0588 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0327 -0.6313 -0.0527 0.0335 0.0103 0.6821 0.0208 -0.0409 0.0000 0.0000 0.0000 0.0000 -0.1827 0.2462 -0.0278 -0.0248 0.0755 -0.1126 129. (0.00230) RY ( 2) C 4 s( 0.29%)p99.99( 94.04%)d19.76( 5.67%) 0.0000 -0.0056 0.0421 -0.0299 0.0131 0.0000 0.0000 0.0000 0.0000 0.0244 0.6594 0.0482 0.0401 -0.0371 0.6970 0.0091 0.1179 0.0000 0.0000 0.0000 0.0000 0.1690 -0.1228 0.0362 -0.0527 -0.0554 -0.0771 130. (0.00108) RY ( 3) C 4 s( 0.00%)p 1.00( 76.84%)d 0.30( 23.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.8573 0.1663 -0.0762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3752 0.0771 -0.1913 -0.2199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 131. (0.00066) RY ( 4) C 4 s( 59.11%)p 0.39( 23.00%)d 0.30( 17.89%) 0.0000 0.0171 0.7394 -0.1924 -0.0844 0.0000 0.0000 0.0000 0.0000 0.0192 0.0636 -0.3513 -0.0644 0.0208 -0.0662 -0.2249 -0.2063 0.0000 0.0000 0.0000 0.0000 -0.0526 0.0553 0.0361 -0.1157 -0.3978 -0.0123 132. (0.00042) RY ( 5) C 4 s( 16.19%)p 0.80( 12.93%)d 4.38( 70.88%) 0.0000 -0.0079 0.2869 0.2808 0.0249 0.0000 0.0000 0.0000 0.0000 -0.0072 0.2672 0.0968 0.1952 -0.0089 -0.0917 0.0406 0.0155 0.0000 0.0000 0.0000 0.0000 -0.6529 0.1114 0.2390 -0.0812 0.4500 -0.0627 133. (0.00036) RY ( 6) C 4 s( 0.00%)p 1.00( 11.70%)d 7.55( 88.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.2658 0.1947 -0.0917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0621 -0.2589 0.8594 0.2711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 134. (0.00027) RY ( 7) C 4 s( 13.87%)p 4.98( 69.11%)d 1.23( 17.02%) 0.0000 -0.0033 0.1112 0.3550 0.0170 0.0000 0.0000 0.0000 0.0000 0.0036 0.0057 0.0551 -0.3697 -0.0009 0.0121 0.3762 -0.6401 0.0000 0.0000 0.0000 0.0000 0.2099 -0.2212 0.0198 -0.1082 0.1420 -0.2121 135. (0.00026) RY ( 8) C 4 s( 0.00%)p 1.00( 51.97%)d 0.92( 48.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 -0.4085 0.5891 0.0758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6168 -0.1895 0.0655 -0.2442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 136. (0.00019) RY ( 9) C 4 s( 3.01%)p13.82( 41.57%)d18.42( 55.42%) 0.0000 -0.0137 0.0875 0.1117 -0.0987 0.0000 0.0000 0.0000 0.0000 -0.0034 -0.0884 0.0298 0.1055 0.0029 0.0081 -0.6286 -0.0267 0.0000 0.0000 0.0000 0.0000 0.0633 -0.4837 -0.3642 0.0713 0.3184 -0.2776 137. (0.00005) RY (10) C 4 s( 37.45%)p 0.69( 25.78%)d 0.98( 36.77%) 138. (0.00002) RY (11) C 4 s( 22.22%)p 1.85( 41.07%)d 1.65( 36.71%) 139. (0.00001) RY (12) C 4 s( 20.52%)p 2.11( 43.24%)d 1.77( 36.24%) 140. (0.00001) RY (13) C 4 s( 0.00%)p 1.00( 56.90%)d 0.76( 43.10%) 141. (0.00000) RY (14) C 4 s( 10.13%)p 2.37( 23.97%)d 6.50( 65.90%) 142. (0.00000) RY (15) C 4 s( 46.94%)p 0.16( 7.38%)d 0.97( 45.68%) 143. (0.00000) RY (16) C 4 s( 7.55%)p 4.72( 35.66%)d 7.52( 56.79%) 144. (0.00000) RY (17) C 4 s( 5.38%)p11.18( 60.17%)d 6.40( 34.44%) 145. (0.00000) RY (18) C 4 s( 0.00%)p 1.00( 1.21%)d81.84( 98.79%) 146. (0.00000) RY (19) C 4 s( 0.00%)p 1.00( 23.56%)d 3.24( 76.44%) 147. (0.00000) RY (20) C 4 s( 0.00%)p 1.00( 77.89%)d 0.28( 22.11%) 148. (0.00000) RY (21) C 4 s( 31.16%)p 0.70( 21.75%)d 1.51( 47.09%) 149. (0.00000) RY (22) C 4 s( 24.83%)p 0.54( 13.37%)d 2.49( 61.81%) 150. (0.00610) RY ( 1) C 5 s( 0.66%)p99.99( 93.63%)d 8.69( 5.71%) 0.0000 -0.0196 -0.0062 0.0763 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 -0.9664 0.0382 0.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1053 -0.1197 -0.0957 -0.1500 151. (0.00601) RY ( 2) C 5 s( 0.00%)p 1.00( 85.60%)d 0.17( 14.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0305 0.9219 0.0450 -0.0561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3755 0.0555 0.0000 0.0000 0.0000 0.0000 152. (0.00311) RY ( 3) C 5 s( 0.00%)p 1.00( 26.93%)d 2.71( 73.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.5171 0.0424 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0303 -0.0167 0.8507 -0.0763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 153. (0.00067) RY ( 4) C 5 s( 14.64%)p 0.46( 6.75%)d 5.37( 78.61%) 0.0000 -0.0085 0.2877 -0.2515 -0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 -0.1836 -0.1736 -0.0603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6270 0.4090 -0.2687 0.3917 154. (0.00060) RY ( 5) C 5 s( 0.00%)p 1.00( 15.76%)d 5.34( 84.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 -0.3648 -0.0912 0.1273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9151 0.0697 0.0000 0.0000 0.0000 0.0000 155. (0.00058) RY ( 6) C 5 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.0047 0.0024 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8753 0.4819 0.0373 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 156. (0.00053) RY ( 7) C 5 s( 57.78%)p 0.07( 3.90%)d 0.66( 38.31%) 0.0000 0.0262 0.5274 0.5468 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0142 0.1346 0.1415 -0.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0604 -0.1996 -0.5827 -0.0089 157. (0.00025) RY ( 8) C 5 s( 0.00%)p 1.00( 25.57%)d 2.91( 74.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0518 0.4962 0.0817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0482 0.8614 0.0000 0.0000 0.0000 0.0000 158. (0.00014) RY ( 9) C 5 s( 0.00%)p 1.00( 83.10%)d 0.20( 16.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.6787 -0.0426 -0.6070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0170 0.0093 -0.4076 -0.0499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 159. (0.00009) RY (10) C 5 s( 39.00%)p 0.36( 14.10%)d 1.20( 46.91%) 160. (0.00007) RY (11) C 5 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 161. (0.00006) RY (12) C 5 s( 46.44%)p 0.24( 11.08%)d 0.91( 42.49%) 162. (0.00002) RY (13) C 5 s( 5.44%)p13.56( 73.78%)d 3.82( 20.78%) 163. (0.00000) RY (14) C 5 s( 0.00%)p 1.00( 74.64%)d 0.34( 25.36%) 164. (0.00000) RY (15) C 5 s( 0.00%)p 1.00( 81.47%)d 0.23( 18.53%) 165. (0.00000) RY (16) C 5 s( 32.26%)p 0.76( 24.52%)d 1.34( 43.21%) 166. (0.00000) RY (17) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 167. (0.00000) RY (18) C 5 s( 0.00%)p 1.00( 21.41%)d 3.67( 78.59%) 168. (0.00000) RY (19) C 5 s( 0.00%)p 1.00( 87.08%)d 0.15( 12.92%) 169. (0.00000) RY (20) C 5 s( 34.00%)p 0.10( 3.52%)d 1.84( 62.48%) 170. (0.00000) RY (21) C 5 s( 13.71%)p 3.25( 44.62%)d 3.04( 41.67%) 171. (0.00000) RY (22) C 5 s( 56.36%)p 0.43( 24.19%)d 0.35( 19.45%) 172. (0.00606) RY ( 1) C 6 s( 1.53%)p56.82( 87.09%)d 7.42( 11.37%) 0.0000 0.0236 0.1063 0.0588 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0327 0.6313 0.0527 -0.0335 0.0103 0.6821 0.0208 -0.0409 0.0000 0.0000 0.0000 0.0000 0.1827 -0.2462 -0.0278 -0.0248 0.0755 -0.1126 173. (0.00230) RY ( 2) C 6 s( 0.29%)p99.99( 94.04%)d19.76( 5.67%) 0.0000 -0.0056 0.0421 -0.0299 0.0131 0.0000 0.0000 0.0000 0.0000 -0.0244 -0.6594 -0.0482 -0.0401 -0.0371 0.6970 0.0091 0.1179 0.0000 0.0000 0.0000 0.0000 -0.1690 0.1228 0.0362 -0.0527 -0.0554 -0.0771 174. (0.00094) RY ( 3) C 6 s( 0.00%)p 1.00( 78.41%)d 0.28( 21.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0150 0.8619 0.1862 -0.0792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3819 -0.0614 -0.1488 -0.2102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 175. (0.00066) RY ( 4) C 6 s( 59.11%)p 0.39( 23.00%)d 0.30( 17.89%) 0.0000 0.0171 0.7394 -0.1924 -0.0844 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.0636 0.3513 0.0644 0.0208 -0.0662 -0.2249 -0.2063 0.0000 0.0000 0.0000 0.0000 0.0526 -0.0553 0.0361 -0.1157 -0.3978 -0.0123 176. (0.00042) RY ( 5) C 6 s( 16.19%)p 0.80( 12.93%)d 4.38( 70.88%) 0.0000 -0.0079 0.2869 0.2808 0.0249 0.0000 0.0000 0.0000 0.0000 0.0072 -0.2672 -0.0968 -0.1952 -0.0089 -0.0917 0.0406 0.0155 0.0000 0.0000 0.0000 0.0000 0.6529 -0.1114 0.2390 -0.0812 0.4500 -0.0627 177. (0.00039) RY ( 6) C 6 s( 0.00%)p 1.00( 9.81%)d 9.19( 90.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 0.2767 0.1100 -0.0970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1576 0.2358 0.8518 0.3097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 178. (0.00027) RY ( 7) C 6 s( 13.87%)p 4.98( 69.11%)d 1.23( 17.02%) 0.0000 -0.0033 0.1112 0.3550 0.0170 0.0000 0.0000 0.0000 0.0000 -0.0036 -0.0057 -0.0551 0.3697 -0.0009 0.0121 0.3762 -0.6401 0.0000 0.0000 0.0000 0.0000 -0.2099 0.2212 0.0198 -0.1082 0.1420 -0.2121 179. (0.00026) RY ( 8) C 6 s( 0.00%)p 1.00( 52.26%)d 0.91( 47.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 0.3911 -0.6045 -0.0652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5955 -0.2226 -0.1787 0.2030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180. (0.00019) RY ( 9) C 6 s( 3.01%)p13.82( 41.57%)d18.42( 55.42%) 0.0000 -0.0137 0.0875 0.1117 -0.0987 0.0000 0.0000 0.0000 0.0000 0.0034 0.0884 -0.0298 -0.1055 0.0029 0.0081 -0.6286 -0.0267 0.0000 0.0000 0.0000 0.0000 -0.0633 0.4837 -0.3642 0.0713 0.3184 -0.2776 181. (0.00005) RY (10) C 6 s( 37.45%)p 0.69( 25.78%)d 0.98( 36.77%) 182. (0.00002) RY (11) C 6 s( 22.22%)p 1.85( 41.07%)d 1.65( 36.71%) 183. (0.00001) RY (12) C 6 s( 20.52%)p 2.11( 43.24%)d 1.77( 36.24%) 184. (0.00001) RY (13) C 6 s( 0.00%)p 1.00( 56.92%)d 0.76( 43.08%) 185. (0.00000) RY (14) C 6 s( 10.13%)p 2.37( 23.97%)d 6.50( 65.90%) 186. (0.00000) RY (15) C 6 s( 46.94%)p 0.16( 7.38%)d 0.97( 45.67%) 187. (0.00000) RY (16) C 6 s( 7.55%)p 4.72( 35.66%)d 7.52( 56.79%) 188. (0.00000) RY (17) C 6 s( 5.38%)p11.18( 60.17%)d 6.40( 34.45%) 189. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 1.21%)d81.84( 98.79%) 190. (0.00000) RY (19) C 6 s( 0.00%)p 1.00( 23.56%)d 3.24( 76.44%) 191. (0.00000) RY (20) C 6 s( 0.00%)p 1.00( 77.89%)d 0.28( 22.11%) 192. (0.00000) RY (21) C 6 s( 31.17%)p 0.70( 21.74%)d 1.51( 47.09%) 193. (0.00000) RY (22) C 6 s( 24.82%)p 0.54( 13.38%)d 2.49( 61.81%) 194. (0.00092) RY ( 1) H 7 s( 95.59%)p 0.05( 4.41%) 0.0053 0.9772 -0.0307 0.0000 0.1995 -0.0658 195. (0.00027) RY ( 2) H 7 s( 54.43%)p 0.84( 45.57%) -0.0152 0.1646 0.7190 0.0000 -0.5832 0.3399 196. (0.00007) RY ( 3) H 7 s( 0.00%)p 1.00(100.00%) 197. (0.00006) RY ( 4) H 7 s( 6.38%)p14.68( 93.62%) 198. (0.00004) RY ( 5) H 7 s( 43.66%)p 1.29( 56.34%) 199. (0.00447) RY ( 1)Cl 8 s( 0.00%)p 1.00( 37.76%)d 1.65( 62.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.6132 -0.0322 -0.0160 -0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7889 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 200. (0.00194) RY ( 2)Cl 8 s( 0.00%)p 1.00( 57.60%)d 0.74( 42.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.7436 0.1445 -0.0462 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6444 -0.0934 0.0000 0.0000 0.0000 0.0000 201. (0.00065) RY ( 3)Cl 8 s( 0.75%)p78.03( 58.70%)d53.89( 40.54%) 0.0000 0.0000 -0.0164 -0.0185 0.0780 -0.0287 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0874 -0.7538 -0.0105 0.1041 -0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1615 0.0617 0.6117 -0.0369 202. (0.00013) RY ( 4)Cl 8 s( 5.62%)p 3.08( 17.32%)d13.70( 77.05%) 0.0000 0.0000 -0.0104 0.0823 0.2083 0.0771 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0324 0.3013 -0.0352 0.2822 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6811 -0.1321 0.4759 -0.2504 203. (0.00009) RY ( 5)Cl 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 204. (0.00007) RY ( 6)Cl 8 s( 0.00%)p 1.00( 32.92%)d 2.04( 67.08%) 205. (0.00002) RY ( 7)Cl 8 s( 41.49%)p 0.82( 33.95%)d 0.59( 24.56%) 206. (0.00001) RY ( 8)Cl 8 s( 67.11%)p 0.40( 26.52%)d 0.09( 6.37%) 207. (0.00001) RY ( 9)Cl 8 s( 0.00%)p 1.00( 66.32%)d 0.51( 33.68%) 208. (0.00001) RY (10)Cl 8 s( 0.00%)p 1.00( 49.04%)d 1.04( 50.96%) 209. (0.00000) RY (11)Cl 8 s( 9.39%)p 5.32( 49.93%)d 4.33( 40.69%) 210. (0.00000) RY (12)Cl 8 s( 0.00%)p 1.00( 72.81%)d 0.37( 27.19%) 211. (0.00000) RY (13)Cl 8 s( 45.75%)p 0.46( 21.22%)d 0.72( 33.02%) 212. (0.00000) RY (14)Cl 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 213. (0.00000) RY (15)Cl 8 s( 0.00%)p 1.00( 90.55%)d 0.10( 9.45%) 214. (0.00000) RY (16)Cl 8 s( 0.00%)p 1.00( 97.11%)d 0.03( 2.89%) 215. (0.00000) RY (17)Cl 8 s( 26.95%)p 1.45( 39.20%)d 1.26( 33.85%) 216. (0.00000) RY (18)Cl 8 s( 35.60%)p 1.05( 37.45%)d 0.76( 26.95%) 217. (0.00000) RY (19)Cl 8 s( 21.34%)p 2.85( 60.75%)d 0.84( 17.91%) 218. (0.00000) RY (20)Cl 8 s( 37.75%)p 0.07( 2.69%)d 1.58( 59.56%) 219. (0.00000) RY (21)Cl 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 220. (0.00000) RY (22)Cl 8 s( 99.53%)p 0.00( 0.21%)d 0.00( 0.26%) 221. (0.00000) RY (23)Cl 8 s( 0.00%)p 1.00( 21.96%)d 3.55( 78.04%) 222. (0.00000) RY (24)Cl 8 s( 0.00%)p 1.00( 99.15%)d 0.01( 0.85%) 223. (0.00000) RY (25)Cl 8 s( 8.73%)p 6.06( 52.91%)d 4.40( 38.36%) 224. (0.00000) RY (26)Cl 8 s( 0.00%)p 1.00( 75.19%)d 0.33( 24.81%) 225. (0.00092) RY ( 1) H 9 s( 95.59%)p 0.05( 4.41%) 0.0053 0.9772 -0.0307 0.0000 -0.1995 -0.0658 226. (0.00027) RY ( 2) H 9 s( 54.43%)p 0.84( 45.57%) -0.0152 0.1646 0.7190 0.0000 0.5832 0.3399 227. (0.00007) RY ( 3) H 9 s( 0.00%)p 1.00(100.00%) 228. (0.00006) RY ( 4) H 9 s( 6.38%)p14.68( 93.62%) 229. (0.00004) RY ( 5) H 9 s( 43.66%)p 1.29( 56.34%) 230. (0.00093) RY ( 1) H 10 s( 95.65%)p 0.05( 4.35%) 0.0054 0.9776 -0.0282 0.0000 -0.1972 0.0678 231. (0.00026) RY ( 2) H 10 s( 55.32%)p 0.81( 44.68%) -0.0149 0.1616 0.7259 0.0000 0.5866 -0.3204 232. (0.00008) RY ( 3) H 10 s( 0.00%)p 1.00(100.00%) 233. (0.00007) RY ( 4) H 10 s( 0.41%)p99.99( 99.59%) 234. (0.00004) RY ( 5) H 10 s( 48.68%)p 1.05( 51.32%) 235. (0.00306) RY ( 1)Br 11 s( 0.00%)p 1.00( 35.37%)d 1.83( 64.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 -0.5927 0.0188 0.0415 0.0180 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8033 0.0026 -0.0317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 236. (0.00096) RY ( 2)Br 11 s( 0.00%)p 1.00( 71.38%)d 0.40( 28.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 0.8198 -0.1695 0.1140 0.0019 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4808 0.2346 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 237. (0.00043) RY ( 3)Br 11 s( 3.37%)p20.54( 69.31%)d 8.09( 27.32%) 0.0000 0.0000 0.0000 -0.0147 -0.1122 0.1447 -0.0019 -0.0001 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0768 -0.8143 -0.1255 0.0894 -0.0195 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2308 0.1050 0.0011 0.0000 0.4539 -0.0532 -0.0019 238. (0.00011) RY ( 4)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 0.9136 -0.4066 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 239. (0.00008) RY ( 5)Br 11 s( 0.00%)p 1.00( 16.40%)d 5.10( 83.60%) 240. (0.00007) RY ( 6)Br 11 s( 7.24%)p 0.31( 2.22%)d12.51( 90.54%) 241. (0.00004) RY ( 7)Br 11 s( 10.06%)p 5.07( 50.98%)d 3.87( 38.96%) 242. (0.00002) RY ( 8)Br 11 s( 0.00%)p 1.00( 63.86%)d 0.57( 36.14%) 243. (0.00001) RY ( 9)Br 11 s( 62.80%)p 0.41( 25.70%)d 0.18( 11.50%) 244. (0.00001) RY (10)Br 11 s( 0.00%)p 1.00( 60.48%)d 0.65( 39.52%) 245. (0.00001) RY (11)Br 11 s( 7.09%)p 4.03( 28.56%)d 9.08( 64.35%) 246. (0.00000) RY (12)Br 11 s( 3.81%)p13.88( 52.95%)d11.34( 43.24%) 247. (0.00000) RY (13)Br 11 s( 0.00%)p 1.00( 85.52%)d 0.17( 14.48%) 248. (0.00000) RY (14)Br 11 s( 0.00%)p 1.00( 87.84%)d 0.14( 12.16%) 249. (0.00000) RY (15)Br 11 s( 0.00%)p 1.00( 67.12%)d 0.49( 32.88%) 250. (0.00000) RY (16)Br 11 s( 0.00%)p 1.00( 97.02%)d 0.03( 2.98%) 251. (0.00000) RY (17)Br 11 s( 19.96%)p 3.34( 66.66%)d 0.67( 13.38%) 252. (0.00000) RY (18)Br 11 s( 0.00%)p 1.00( 91.89%)d 0.09( 8.11%) 253. (0.00000) RY (19)Br 11 s( 0.00%)p 1.00( 98.94%)d 0.01( 1.06%) 254. (0.00000) RY (20)Br 11 s( 99.54%)p 0.00( 0.33%)d 0.00( 0.13%) 255. (0.00000) RY (21)Br 11 s( 7.69%)p 2.97( 22.84%)d 9.04( 69.47%) 256. (0.00000) RY (22)Br 11 s( 26.49%)p 1.59( 42.03%)d 1.19( 31.49%) 257. (0.00000) RY (23)Br 11 s( 70.32%)p 0.17( 11.80%)d 0.25( 17.88%) 258. (0.00000) RY (24)Br 11 s( 47.70%)p 0.43( 20.62%)d 0.66( 31.68%) 259. (0.00000) RY (25)Br 11 s( 47.41%)p 0.84( 39.79%)d 0.27( 12.80%) 260. (0.00000) RY (26)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 261. (0.00000) RY (27)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 262. (0.00000) RY (28)Br 11 s( 0.00%)p 1.00( 30.72%)d 2.26( 69.28%) 263. (0.00000) RY (29)Br 11 s( 0.00%)p 1.00( 53.49%)d 0.87( 46.51%) 264. (0.00000) RY (30)Br 11 s( 0.00%)p 1.00( 5.96%)d15.77( 94.04%) 265. (0.00000) RY (31)Br 11 s( 0.00%)p 1.00( 71.93%)d 0.39( 28.07%) 266. (0.00000) RY (32)Br 11 s( 20.23%)p 1.76( 35.57%)d 2.18( 44.20%) 267. (0.00000) RY (33)Br 11 s( 25.55%)p 0.41( 10.42%)d 2.51( 64.03%) 268. (0.00000) RY (34)Br 11 s( 0.00%)p 1.00( 62.13%)d 0.61( 37.87%) 269. (0.00000) RY (35)Br 11 s( 40.67%)p 0.51( 20.76%)d 0.95( 38.57%) 270. (0.00093) RY ( 1) H 12 s( 95.65%)p 0.05( 4.35%) 0.0054 0.9776 -0.0282 0.0000 0.1972 0.0678 271. (0.00026) RY ( 2) H 12 s( 55.32%)p 0.81( 44.68%) -0.0149 0.1616 0.7259 0.0000 -0.5866 -0.3204 272. (0.00008) RY ( 3) H 12 s( 0.00%)p 1.00(100.00%) 273. (0.00007) RY ( 4) H 12 s( 0.41%)p99.99( 99.59%) 274. (0.00004) RY ( 5) H 12 s( 48.68%)p 1.05( 51.32%) 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 =============================================================================== 27. LP ( 2)Cl 8 -- -- 88.5 270.0 -- -- -- -- 28. LP ( 3)Cl 8 -- -- 88.0 180.0 -- -- -- -- 30. LP ( 2)Br 11 -- -- 91.1 90.0 -- -- -- -- 31. LP ( 3)Br 11 -- -- 91.3 180.0 -- -- -- -- 32. BD ( 1) C 1- C 2 60.6 270.0 57.4 270.0 3.2 115.9 90.0 3.5 33. BD ( 1) C 1- C 6 180.0 0.0 178.2 90.0 1.8 1.8 90.0 1.8 34. BD ( 2) C 1- C 6 180.0 0.0 91.1 180.5 88.9 88.9 180.5 88.9 36. BD ( 1) C 2- C 3 119.4 270.0 115.9 270.0 3.5 57.4 90.0 3.2 37. BD ( 2) C 2- C 3 119.4 270.0 90.8 180.7 89.0 89.8 178.7 88.8 39. BD ( 1) C 3- C 4 180.0 0.0 178.2 270.0 1.8 1.8 270.0 1.8 41. BD ( 1) C 4- C 5 119.4 90.0 122.3 90.0 2.9 63.6 270.0 3.1 42. BD ( 2) C 4- C 5 119.4 90.0 90.1 178.7 88.8 89.3 180.7 89.1 44. BD ( 1) C 5- C 6 60.6 90.0 63.6 90.0 3.1 122.3 270.0 2.9 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 26. LP ( 1)Cl 8 56. BD*( 1) C 4- C 5 1.17 1.38 0.036 26. LP ( 1)Cl 8 59. BD*( 1) C 5- C 6 1.17 1.38 0.036 26. LP ( 1)Cl 8 150. RY ( 1) C 5 1.89 1.89 0.053 27. LP ( 2)Cl 8 48. BD*( 1) C 1- C 6 0.54 0.99 0.021 27. LP ( 2)Cl 8 54. BD*( 1) C 3- C 4 0.54 0.99 0.021 27. LP ( 2)Cl 8 56. BD*( 1) C 4- C 5 5.03 0.99 0.063 27. LP ( 2)Cl 8 59. BD*( 1) C 5- C 6 5.03 0.99 0.063 27. LP ( 2)Cl 8 151. RY ( 2) C 5 1.67 1.32 0.042 28. LP ( 3)Cl 8 57. BD*( 2) C 4- C 5 18.35 0.41 0.077 28. LP ( 3)Cl 8 152. RY ( 3) C 5 1.36 1.38 0.039 29. LP ( 1)Br 11 47. BD*( 1) C 1- C 2 0.95 1.36 0.032 29. LP ( 1)Br 11 51. BD*( 1) C 2- C 3 0.95 1.36 0.032 29. LP ( 1)Br 11 84. RY ( 1) C 2 1.16 1.98 0.043 30. LP ( 2)Br 11 47. BD*( 1) C 1- C 2 4.00 0.96 0.055 30. LP ( 2)Br 11 51. BD*( 1) C 2- C 3 4.00 0.96 0.055 30. LP ( 2)Br 11 85. RY ( 2) C 2 1.41 1.16 0.036 31. LP ( 3)Br 11 52. BD*( 2) C 2- C 3 14.59 0.38 0.066 31. LP ( 3)Br 11 86. RY ( 3) C 2 1.00 1.23 0.031 32. BD ( 1) C 1- C 2 48. BD*( 1) C 1- C 6 2.83 1.32 0.055 32. BD ( 1) C 1- C 2 50. BD*( 1) C 1- H 12 1.70 1.20 0.040 32. BD ( 1) C 1- C 2 51. BD*( 1) C 2- C 3 2.72 1.33 0.054 32. BD ( 1) C 1- C 2 55. BD*( 1) C 3- H 10 2.39 1.20 0.048 32. BD ( 1) C 1- C 2 61. BD*( 1) C 6- H 7 1.99 1.20 0.044 32. BD ( 1) C 1- C 2 106. RY ( 1) C 3 2.92 1.98 0.068 32. BD ( 1) C 1- C 2 172. RY ( 1) C 6 1.29 2.01 0.046 32. BD ( 1) C 1- C 2 173. RY ( 2) C 6 2.23 1.78 0.056 32. BD ( 1) C 1- C 2 176. RY ( 5) C 6 0.75 3.88 0.048 33. BD ( 1) C 1- C 6 47. BD*( 1) C 1- C 2 3.31 1.30 0.059 33. BD ( 1) C 1- C 6 50. BD*( 1) C 1- H 12 1.15 1.17 0.033 33. BD ( 1) C 1- C 6 53. BD*( 1) C 2-Br 11 5.43 0.83 0.060 33. BD ( 1) C 1- C 6 59. BD*( 1) C 5- C 6 3.07 1.29 0.056 33. BD ( 1) C 1- C 6 60. BD*( 1) C 5-Cl 8 4.91 0.89 0.059 33. BD ( 1) C 1- C 6 61. BD*( 1) C 6- H 7 1.21 1.17 0.034 33. BD ( 1) C 1- C 6 84. RY ( 1) C 2 1.11 1.93 0.041 33. BD ( 1) C 1- C 6 150. RY ( 1) C 5 0.89 1.80 0.036 33. BD ( 1) C 1- C 6 151. RY ( 2) C 5 0.51 1.63 0.026 34. BD ( 2) C 1- C 6 52. BD*( 2) C 2- C 3 29.20 0.34 0.090 34. BD ( 2) C 1- C 6 57. BD*( 2) C 4- C 5 29.61 0.34 0.090 34. BD ( 2) C 1- C 6 64. RY ( 3) C 1 0.57 1.13 0.023 34. BD ( 2) C 1- C 6 86. RY ( 3) C 2 0.87 1.19 0.029 34. BD ( 2) C 1- C 6 152. RY ( 3) C 5 0.68 1.31 0.027 34. BD ( 2) C 1- C 6 174. RY ( 3) C 6 0.56 1.09 0.022 35. BD ( 1) C 1- H 12 47. BD*( 1) C 1- C 2 0.93 1.18 0.030 35. BD ( 1) C 1- H 12 48. BD*( 1) C 1- C 6 0.70 1.18 0.026 35. BD ( 1) C 1- H 12 51. BD*( 1) C 2- C 3 4.26 1.18 0.063 35. BD ( 1) C 1- H 12 53. BD*( 1) C 2-Br 11 0.68 0.71 0.020 35. BD ( 1) C 1- H 12 59. BD*( 1) C 5- C 6 3.28 1.18 0.055 35. BD ( 1) C 1- H 12 61. BD*( 1) C 6- H 7 0.81 1.05 0.026 35. BD ( 1) C 1- H 12 71. RY (10) C 1 0.53 3.46 0.038 35. BD ( 1) C 1- H 12 74. RY (13) C 1 0.59 6.02 0.053 35. BD ( 1) C 1- H 12 84. RY ( 1) C 2 1.17 1.81 0.041 35. BD ( 1) C 1- H 12 172. RY ( 1) C 6 1.12 1.87 0.041 35. BD ( 1) C 1- H 12 178. RY ( 7) C 6 0.72 4.70 0.052 35. BD ( 1) C 1- H 12 180. RY ( 9) C 6 0.53 3.09 0.036 35. BD ( 1) C 1- H 12 194. RY ( 1) H 7 0.55 1.45 0.025 36. BD ( 1) C 2- C 3 47. BD*( 1) C 1- C 2 2.72 1.33 0.054 36. BD ( 1) C 2- C 3 50. BD*( 1) C 1- H 12 2.39 1.20 0.048 36. BD ( 1) C 2- C 3 54. BD*( 1) C 3- C 4 2.83 1.32 0.055 36. BD ( 1) C 2- C 3 55. BD*( 1) C 3- H 10 1.70 1.20 0.040 36. BD ( 1) C 2- C 3 58. BD*( 1) C 4- H 9 1.99 1.20 0.044 36. BD ( 1) C 2- C 3 62. RY ( 1) C 1 2.92 1.98 0.068 36. BD ( 1) C 2- C 3 128. RY ( 1) C 4 1.29 2.01 0.046 36. BD ( 1) C 2- C 3 129. RY ( 2) C 4 2.23 1.78 0.056 36. BD ( 1) C 2- C 3 132. RY ( 5) C 4 0.75 3.88 0.048 37. BD ( 2) C 2- C 3 49. BD*( 2) C 1- C 6 28.57 0.37 0.092 37. BD ( 2) C 2- C 3 57. BD*( 2) C 4- C 5 28.31 0.36 0.090 37. BD ( 2) C 2- C 3 64. RY ( 3) C 1 2.76 1.14 0.050 37. BD ( 2) C 2- C 3 133. RY ( 6) C 4 0.73 2.13 0.035 37. BD ( 2) C 2- C 3 235. RY ( 1)Br 11 1.89 0.88 0.037 38. BD ( 1) C 2-Br 11 48. BD*( 1) C 1- C 6 2.83 1.24 0.053 38. BD ( 1) C 2-Br 11 50. BD*( 1) C 1- H 12 0.70 1.11 0.025 38. BD ( 1) C 2-Br 11 54. BD*( 1) C 3- C 4 2.83 1.24 0.053 38. BD ( 1) C 2-Br 11 55. BD*( 1) C 3- H 10 0.70 1.11 0.025 38. BD ( 1) C 2-Br 11 62. RY ( 1) C 1 1.27 1.89 0.044 38. BD ( 1) C 2-Br 11 106. RY ( 1) C 3 1.27 1.89 0.044 39. BD ( 1) C 3- C 4 51. BD*( 1) C 2- C 3 3.31 1.30 0.059 39. BD ( 1) C 3- C 4 53. BD*( 1) C 2-Br 11 5.43 0.83 0.060 39. BD ( 1) C 3- C 4 55. BD*( 1) C 3- H 10 1.15 1.17 0.033 39. BD ( 1) C 3- C 4 56. BD*( 1) C 4- C 5 3.07 1.29 0.056 39. BD ( 1) C 3- C 4 58. BD*( 1) C 4- H 9 1.21 1.17 0.034 39. BD ( 1) C 3- C 4 60. BD*( 1) C 5-Cl 8 4.91 0.89 0.059 39. BD ( 1) C 3- C 4 84. RY ( 1) C 2 1.11 1.93 0.041 39. BD ( 1) C 3- C 4 150. RY ( 1) C 5 0.89 1.80 0.036 39. BD ( 1) C 3- C 4 151. RY ( 2) C 5 0.51 1.63 0.026 40. BD ( 1) C 3- H 10 47. BD*( 1) C 1- C 2 4.26 1.18 0.063 40. BD ( 1) C 3- H 10 51. BD*( 1) C 2- C 3 0.93 1.18 0.030 40. BD ( 1) C 3- H 10 53. BD*( 1) C 2-Br 11 0.68 0.71 0.020 40. BD ( 1) C 3- H 10 54. BD*( 1) C 3- C 4 0.70 1.18 0.026 40. BD ( 1) C 3- H 10 56. BD*( 1) C 4- C 5 3.28 1.18 0.055 40. BD ( 1) C 3- H 10 58. BD*( 1) C 4- H 9 0.81 1.05 0.026 40. BD ( 1) C 3- H 10 84. RY ( 1) C 2 1.17 1.81 0.041 40. BD ( 1) C 3- H 10 115. RY (10) C 3 0.53 3.46 0.038 40. BD ( 1) C 3- H 10 118. RY (13) C 3 0.59 6.02 0.053 40. BD ( 1) C 3- H 10 128. RY ( 1) C 4 1.12 1.87 0.041 40. BD ( 1) C 3- H 10 134. RY ( 7) C 4 0.72 4.70 0.052 40. BD ( 1) C 3- H 10 136. RY ( 9) C 4 0.53 3.09 0.036 40. BD ( 1) C 3- H 10 225. RY ( 1) H 9 0.55 1.45 0.025 41. BD ( 1) C 4- C 5 54. BD*( 1) C 3- C 4 2.71 1.32 0.053 41. BD ( 1) C 4- C 5 55. BD*( 1) C 3- H 10 2.01 1.20 0.044 41. BD ( 1) C 4- C 5 58. BD*( 1) C 4- H 9 1.53 1.20 0.038 41. BD ( 1) C 4- C 5 59. BD*( 1) C 5- C 6 3.02 1.32 0.056 41. BD ( 1) C 4- C 5 61. BD*( 1) C 6- H 7 2.31 1.20 0.047 41. BD ( 1) C 4- C 5 106. RY ( 1) C 3 1.14 1.98 0.042 41. BD ( 1) C 4- C 5 107. RY ( 2) C 3 2.18 1.74 0.055 41. BD ( 1) C 4- C 5 142. RY (15) C 4 0.51 9.05 0.061 41. BD ( 1) C 4- C 5 172. RY ( 1) C 6 2.62 2.01 0.065 41. BD ( 1) C 4- C 5 200. RY ( 2)Cl 8 0.55 1.39 0.025 42. BD ( 2) C 4- C 5 49. BD*( 2) C 1- C 6 28.17 0.37 0.091 42. BD ( 2) C 4- C 5 52. BD*( 2) C 2- C 3 29.02 0.36 0.091 42. BD ( 2) C 4- C 5 111. RY ( 6) C 3 0.75 2.00 0.035 42. BD ( 2) C 4- C 5 174. RY ( 3) C 6 2.61 1.10 0.048 42. BD ( 2) C 4- C 5 199. RY ( 1)Cl 8 2.93 0.90 0.046 43. BD ( 1) C 4- H 9 51. BD*( 1) C 2- C 3 3.38 1.18 0.056 43. BD ( 1) C 4- H 9 54. BD*( 1) C 3- C 4 0.74 1.18 0.026 43. BD ( 1) C 4- H 9 55. BD*( 1) C 3- H 10 0.81 1.05 0.026 43. BD ( 1) C 4- H 9 56. BD*( 1) C 4- C 5 0.80 1.18 0.027 43. BD ( 1) C 4- H 9 59. BD*( 1) C 5- C 6 4.24 1.18 0.063 43. BD ( 1) C 4- H 9 60. BD*( 1) C 5-Cl 8 0.97 0.78 0.025 43. BD ( 1) C 4- H 9 106. RY ( 1) C 3 1.08 1.84 0.040 43. BD ( 1) C 4- H 9 112. RY ( 7) C 3 0.78 5.06 0.056 43. BD ( 1) C 4- H 9 142. RY (15) C 4 0.59 8.91 0.065 43. BD ( 1) C 4- H 9 148. RY (21) C 4 0.53 5.61 0.049 43. BD ( 1) C 4- H 9 150. RY ( 1) C 5 0.93 1.69 0.035 43. BD ( 1) C 4- H 9 154. RY ( 5) C 5 0.56 2.71 0.035 44. BD ( 1) C 5- C 6 48. BD*( 1) C 1- C 6 2.71 1.32 0.053 44. BD ( 1) C 5- C 6 50. BD*( 1) C 1- H 12 2.01 1.20 0.044 44. BD ( 1) C 5- C 6 56. BD*( 1) C 4- C 5 3.02 1.32 0.056 44. BD ( 1) C 5- C 6 58. BD*( 1) C 4- H 9 2.31 1.20 0.047 44. BD ( 1) C 5- C 6 61. BD*( 1) C 6- H 7 1.53 1.20 0.038 44. BD ( 1) C 5- C 6 62. RY ( 1) C 1 1.14 1.98 0.042 44. BD ( 1) C 5- C 6 63. RY ( 2) C 1 2.18 1.74 0.055 44. BD ( 1) C 5- C 6 128. RY ( 1) C 4 2.62 2.01 0.065 44. BD ( 1) C 5- C 6 186. RY (15) C 6 0.51 9.06 0.061 44. BD ( 1) C 5- C 6 200. RY ( 2)Cl 8 0.55 1.39 0.025 45. BD ( 1) C 5-Cl 8 48. BD*( 1) C 1- C 6 2.21 1.31 0.048 45. BD ( 1) C 5-Cl 8 54. BD*( 1) C 3- C 4 2.21 1.31 0.048 45. BD ( 1) C 5-Cl 8 128. RY ( 1) C 4 0.88 1.99 0.037 45. BD ( 1) C 5-Cl 8 172. RY ( 1) C 6 0.88 1.99 0.037 46. BD ( 1) C 6- H 7 47. BD*( 1) C 1- C 2 3.38 1.18 0.056 46. BD ( 1) C 6- H 7 48. BD*( 1) C 1- C 6 0.74 1.18 0.026 46. BD ( 1) C 6- H 7 50. BD*( 1) C 1- H 12 0.81 1.05 0.026 46. BD ( 1) C 6- H 7 56. BD*( 1) C 4- C 5 4.24 1.18 0.063 46. BD ( 1) C 6- H 7 59. BD*( 1) C 5- C 6 0.80 1.18 0.027 46. BD ( 1) C 6- H 7 60. BD*( 1) C 5-Cl 8 0.97 0.78 0.025 46. BD ( 1) C 6- H 7 62. RY ( 1) C 1 1.08 1.84 0.040 46. BD ( 1) C 6- H 7 68. RY ( 7) C 1 0.78 5.06 0.056 46. BD ( 1) C 6- H 7 150. RY ( 1) C 5 0.93 1.69 0.035 46. BD ( 1) C 6- H 7 154. RY ( 5) C 5 0.56 2.71 0.035 46. BD ( 1) C 6- H 7 186. RY (15) C 6 0.59 8.91 0.065 46. BD ( 1) C 6- H 7 192. RY (21) C 6 0.53 5.61 0.049 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H4ClBr) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.57336 2. CR ( 1) C 2 1.99999 -10.61680 3. CR ( 1) C 3 1.99999 -10.57336 4. CR ( 1) C 4 1.99999 -10.57262 5. CR ( 1) C 5 1.99999 -10.62111 6. CR ( 1) C 6 1.99999 -10.57262 7. CR ( 1)Cl 8 2.00000 -102.28583 8. CR ( 2)Cl 8 1.99999 -10.22746 9. CR ( 3)Cl 8 2.00000 -7.54640 10. CR ( 4)Cl 8 2.00000 -7.54629 11. CR ( 5)Cl 8 2.00000 -7.55310 12. CR ( 1)Br 11 2.00000 -480.53840 13. CR ( 2)Br 11 2.00000 -66.17558 14. CR ( 3)Br 11 2.00000 -10.96677 15. CR ( 4)Br 11 2.00000 -57.15042 16. CR ( 5)Br 11 2.00000 -6.83900 17. CR ( 6)Br 11 2.00000 -57.15038 18. CR ( 7)Br 11 2.00000 -6.83891 19. CR ( 8)Br 11 2.00000 -57.15302 20. CR ( 9)Br 11 2.00000 -6.84914 21. CR (10)Br 11 1.99999 -2.86738 22. CR (11)Br 11 1.99998 -2.87646 23. CR (12)Br 11 1.99995 -2.87628 24. CR (13)Br 11 1.99998 -2.86737 25. CR (14)Br 11 1.99992 -2.87995 26. LP ( 1)Cl 8 1.99256 -0.77871 150(v),56(v),59(v) 27. LP ( 2)Cl 8 1.97061 -0.38808 56(v),59(v),151(v),48(r) 54(r) 28. LP ( 3)Cl 8 1.93100 -0.38449 57(v),152(v) 29. LP ( 1)Br 11 1.99402 -0.75021 84(v),47(v),51(v) 30. LP ( 2)Br 11 1.97388 -0.35550 47(v),51(v),85(v) 31. LP ( 3)Br 11 1.93845 -0.35236 52(v),86(v) 32. BD ( 1) C 1- C 2 1.97938 -0.71969 106(v),48(g),51(g),55(v) 173(v),61(v),50(g),172(v) 176(v) 33. BD ( 1) C 1- C 6 1.96332 -0.69356 53(v),60(v),47(g),59(g) 61(g),50(g),84(v),150(v) 151(v) 34. BD ( 2) C 1- C 6 1.66362 -0.31856 57(v),52(v),86(v),152(v) 64(g),174(g) 35. BD ( 1) C 1- H 12 1.97894 -0.57650 51(v),59(v),84(v),172(v) 47(g),61(v),178(v),48(g) 53(v),74(g),194(r),180(v) 71(g) 36. BD ( 1) C 2- C 3 1.97938 -0.71969 62(v),54(g),47(g),50(v) 129(v),58(v),55(g),128(v) 132(v) 37. BD ( 2) C 2- C 3 1.67797 -0.33212 49(v),57(v),64(v),235(v) 133(v) 38. BD ( 1) C 2-Br 11 1.98452 -0.63246 48(v),54(v),62(v),106(v) 50(v),55(v) 39. BD ( 1) C 3- C 4 1.96332 -0.69356 53(v),60(v),51(g),56(g) 58(g),55(g),84(v),150(v) 151(v) 40. BD ( 1) C 3- H 10 1.97894 -0.57650 47(v),56(v),84(v),128(v) 51(g),58(v),134(v),54(g) 53(v),118(g),225(r),136(v) 115(g) 41. BD ( 1) C 4- C 5 1.97899 -0.71908 59(g),54(g),172(v),61(v) 107(v),55(v),58(g),106(v) 200(v),142(g) 42. BD ( 2) C 4- C 5 1.67290 -0.33210 52(v),49(v),199(v),174(v) 111(v) 43. BD ( 1) C 4- H 9 1.97878 -0.57697 59(v),51(v),106(v),60(v) 150(v),55(v),56(g),112(v) 54(g),142(g),154(v),148(g) 44. BD ( 1) C 5- C 6 1.97899 -0.71908 56(g),48(g),128(v),58(v) 63(v),50(v),61(g),62(v) 200(v),186(g) 45. BD ( 1) C 5-Cl 8 1.98827 -0.70427 48(v),54(v),128(v),172(v) 46. BD ( 1) C 6- H 7 1.97878 -0.57697 56(v),47(v),62(v),60(v) 150(v),50(v),59(g),68(v) 48(g),186(g),154(v),192(g) ------ non-Lewis ---------------------------------- 47. BD*( 1) C 1- C 2 0.02614 0.60626 48. BD*( 1) C 1- C 6 0.01804 0.60431 49. BD*( 2) C 1- C 6 0.32060 0.03954 50. BD*( 1) C 1- H 12 0.01399 0.47679 51. BD*( 1) C 2- C 3 0.02614 0.60626 52. BD*( 2) C 2- C 3 0.38618 0.02613 53. BD*( 1) C 2-Br 11 0.03119 0.13709 54. BD*( 1) C 3- C 4 0.01804 0.60431 55. BD*( 1) C 3- H 10 0.01399 0.47679 56. BD*( 1) C 4- C 5 0.02777 0.60105 57. BD*( 2) C 4- C 5 0.38695 0.02551 58. BD*( 1) C 4- H 9 0.01328 0.47648 59. BD*( 1) C 5- C 6 0.02777 0.60105 60. BD*( 1) C 5-Cl 8 0.02913 0.20141 61. BD*( 1) C 6- H 7 0.01328 0.47648 62. RY ( 1) C 1 0.00643 1.26060 63. RY ( 2) C 1 0.00232 1.01951 64. RY ( 3) C 1 0.00109 0.81133 65. RY ( 4) C 1 0.00054 2.74181 66. RY ( 5) C 1 0.00044 2.35099 67. RY ( 6) C 1 0.00039 1.75055 68. RY ( 7) C 1 0.00025 4.47851 69. RY ( 8) C 1 0.00019 1.03663 70. RY ( 9) C 1 0.00014 1.74879 71. RY (10) C 1 0.00005 2.87989 72. RY (11) C 1 0.00003 4.06496 73. RY (12) C 1 0.00001 2.42581 74. RY (13) C 1 0.00001 5.44233 75. RY (14) C 1 0.00000 4.17359 76. RY (15) C 1 0.00000 3.88634 77. RY (16) C 1 0.00000 0.46041 78. RY (17) C 1 0.00000 3.99309 79. RY (18) C 1 0.00000 3.34946 80. RY (19) C 1 0.00000 2.38126 81. RY (20) C 1 0.00000 2.70400 82. RY (21) C 1 0.00000 5.08208 83. RY (22) C 1 0.00000 4.37639 84. RY ( 1) C 2 0.00627 1.23276 85. RY ( 2) C 2 0.00608 0.80110 86. RY ( 3) C 2 0.00301 0.87340 87. RY ( 4) C 2 0.00057 2.17498 88. RY ( 5) C 2 0.00056 2.61232 89. RY ( 6) C 2 0.00053 1.84894 90. RY ( 7) C 2 0.00039 3.29001 91. RY ( 8) C 2 0.00024 3.31247 92. RY ( 9) C 2 0.00009 3.65163 93. RY (10) C 2 0.00008 2.44256 94. RY (11) C 2 0.00007 0.63628 95. RY (12) C 2 0.00003 4.06685 96. RY (13) C 2 0.00002 1.52925 97. RY (14) C 2 0.00002 4.07036 98. RY (15) C 2 0.00000 3.36309 99. RY (16) C 2 0.00000 1.53623 100. RY (17) C 2 0.00000 10.65590 101. RY (18) C 2 0.00000 2.99848 102. RY (19) C 2 0.00000 4.42716 103. RY (20) C 2 0.00000 2.08476 104. RY (21) C 2 0.00000 2.37985 105. RY (22) C 2 0.00000 2.32063 106. RY ( 1) C 3 0.00643 1.26060 107. RY ( 2) C 3 0.00232 1.01951 108. RY ( 3) C 3 0.00128 0.83399 109. RY ( 4) C 3 0.00054 2.74181 110. RY ( 5) C 3 0.00044 2.35099 111. RY ( 6) C 3 0.00036 1.66624 112. RY ( 7) C 3 0.00025 4.47851 113. RY ( 8) C 3 0.00019 1.09620 114. RY ( 9) C 3 0.00014 1.74879 115. RY (10) C 3 0.00005 2.87990 116. RY (11) C 3 0.00003 4.06498 117. RY (12) C 3 0.00001 2.42580 118. RY (13) C 3 0.00001 5.44222 119. RY (14) C 3 0.00000 4.17357 120. RY (15) C 3 0.00000 3.88639 121. RY (16) C 3 0.00000 0.46027 122. RY (17) C 3 0.00000 3.99309 123. RY (18) C 3 0.00000 3.34946 124. RY (19) C 3 0.00000 2.38154 125. RY (20) C 3 0.00000 2.70400 126. RY (21) C 3 0.00000 5.08213 127. RY (22) C 3 0.00000 4.37640 128. RY ( 1) C 4 0.00606 1.29016 129. RY ( 2) C 4 0.00230 1.05540 130. RY ( 3) C 4 0.00108 0.82763 131. RY ( 4) C 4 0.00066 1.61429 132. RY ( 5) C 4 0.00042 3.16314 133. RY ( 6) C 4 0.00036 1.79535 134. RY ( 7) C 4 0.00027 4.12626 135. RY ( 8) C 4 0.00026 0.90163 136. RY ( 9) C 4 0.00019 2.51366 137. RY (10) C 4 0.00005 4.52630 138. RY (11) C 4 0.00002 3.70171 139. RY (12) C 4 0.00001 1.79911 140. RY (13) C 4 0.00001 0.71092 141. RY (14) C 4 0.00000 3.30705 142. RY (15) C 4 0.00000 8.33576 143. RY (16) C 4 0.00000 3.18881 144. RY (17) C 4 0.00000 2.32664 145. RY (18) C 4 0.00000 3.34981 146. RY (19) C 4 0.00000 2.24940 147. RY (20) C 4 0.00000 2.66399 148. RY (21) C 4 0.00000 5.02889 149. RY (22) C 4 0.00000 4.72543 150. RY ( 1) C 5 0.00610 1.11025 151. RY ( 2) C 5 0.00601 0.93305 152. RY ( 3) C 5 0.00311 0.99631 153. RY ( 4) C 5 0.00067 3.00748 154. RY ( 5) C 5 0.00060 2.13247 155. RY ( 6) C 5 0.00058 2.12968 156. RY ( 7) C 5 0.00053 1.52036 157. RY ( 8) C 5 0.00025 3.54860 158. RY ( 9) C 5 0.00014 0.61739 159. RY (10) C 5 0.00009 3.90348 160. RY (11) C 5 0.00007 2.49646 161. RY (12) C 5 0.00006 2.73454 162. RY (13) C 5 0.00002 3.10874 163. RY (14) C 5 0.00000 3.24323 164. RY (15) C 5 0.00000 2.67647 165. RY (16) C 5 0.00000 2.87731 166. RY (17) C 5 0.00000 2.37820 167. RY (18) C 5 0.00000 3.08733 168. RY (19) C 5 0.00000 0.84059 169. RY (20) C 5 0.00000 7.31007 170. RY (21) C 5 0.00000 4.11775 171. RY (22) C 5 0.00000 10.05472 172. RY ( 1) C 6 0.00606 1.29016 173. RY ( 2) C 6 0.00230 1.05540 174. RY ( 3) C 6 0.00094 0.76797 175. RY ( 4) C 6 0.00066 1.61429 176. RY ( 5) C 6 0.00042 3.16314 177. RY ( 6) C 6 0.00039 1.92961 178. RY ( 7) C 6 0.00027 4.12626 179. RY ( 8) C 6 0.00026 0.82794 180. RY ( 9) C 6 0.00019 2.51366 181. RY (10) C 6 0.00005 4.52629 182. RY (11) C 6 0.00002 3.70168 183. RY (12) C 6 0.00001 1.79911 184. RY (13) C 6 0.00001 0.71149 185. RY (14) C 6 0.00000 3.30711 186. RY (15) C 6 0.00000 8.33604 187. RY (16) C 6 0.00000 3.18882 188. RY (17) C 6 0.00000 2.32656 189. RY (18) C 6 0.00000 3.34981 190. RY (19) C 6 0.00000 2.24940 191. RY (20) C 6 0.00000 2.66400 192. RY (21) C 6 0.00000 5.02983 193. RY (22) C 6 0.00000 4.72425 194. RY ( 1) H 7 0.00092 0.87805 195. RY ( 2) H 7 0.00027 2.65621 196. RY ( 3) H 7 0.00007 1.82838 197. RY ( 4) H 7 0.00006 2.21934 198. RY ( 5) H 7 0.00004 2.21723 199. RY ( 1)Cl 8 0.00447 0.56866 200. RY ( 2)Cl 8 0.00194 0.67001 201. RY ( 3)Cl 8 0.00065 0.89203 202. RY ( 4)Cl 8 0.00013 2.80696 203. RY ( 5)Cl 8 0.00009 0.54058 204. RY ( 6)Cl 8 0.00007 2.17204 205. RY ( 7)Cl 8 0.00002 6.03560 206. RY ( 8)Cl 8 0.00001 1.85048 207. RY ( 9)Cl 8 0.00001 1.42372 208. RY (10)Cl 8 0.00001 1.80156 209. RY (11)Cl 8 0.00000 1.20185 210. RY (12)Cl 8 0.00000 3.31829 211. RY (13)Cl 8 0.00000 1.98342 212. RY (14)Cl 8 0.00000 22.90767 213. RY (15)Cl 8 0.00000 15.33059 214. RY (16)Cl 8 0.00000 8.94147 215. RY (17)Cl 8 0.00000 7.30961 216. RY (18)Cl 8 0.00000 9.31537 217. RY (19)Cl 8 0.00000 7.12131 218. RY (20)Cl 8 0.00000 5.90616 219. RY (21)Cl 8 0.00000 2.40969 220. RY (22)Cl 8 0.00000 213.17160 221. RY (23)Cl 8 0.00000 2.52324 222. RY (24)Cl 8 0.00000 0.50077 223. RY (25)Cl 8 0.00000 6.36539 224. RY (26)Cl 8 0.00000 4.13998 225. RY ( 1) H 9 0.00092 0.87805 226. RY ( 2) H 9 0.00027 2.65621 227. RY ( 3) H 9 0.00007 1.82838 228. RY ( 4) H 9 0.00006 2.21934 229. RY ( 5) H 9 0.00004 2.21723 230. RY ( 1) H 10 0.00093 0.87162 231. RY ( 2) H 10 0.00026 2.63269 232. RY ( 3) H 10 0.00008 1.82284 233. RY ( 4) H 10 0.00007 2.23470 234. RY ( 5) H 10 0.00004 2.21582 235. RY ( 1)Br 11 0.00306 0.55247 236. RY ( 2)Br 11 0.00096 0.82477 237. RY ( 3)Br 11 0.00043 0.66351 238. RY ( 4)Br 11 0.00011 0.39860 239. RY ( 5)Br 11 0.00008 1.48050 240. RY ( 6)Br 11 0.00007 1.18926 241. RY ( 7)Br 11 0.00004 1.65410 242. RY ( 8)Br 11 0.00002 0.88121 243. RY ( 9)Br 11 0.00001 6.13711 244. RY (10)Br 11 0.00001 1.00457 245. RY (11)Br 11 0.00001 2.62864 246. RY (12)Br 11 0.00000 2.01132 247. RY (13)Br 11 0.00000 0.53988 248. RY (14)Br 11 0.00000 1.73893 249. RY (15)Br 11 0.00000 2.59718 250. RY (16)Br 11 0.00000 259.84984 251. RY (17)Br 11 0.00000 162.21200 252. RY (18)Br 11 0.00000 9.50897 253. RY (19)Br 11 0.00000 284.96328 254. RY (20)Br 11 0.00000 960.85241 255. RY (21)Br 11 0.00000 3.88541 256. RY (22)Br 11 0.00000 3.51599 257. RY (23)Br 11 0.00000 1.54196 258. RY (24)Br 11 0.00000 47.96157 259. RY (25)Br 11 0.00000 143.37557 260. RY (26)Br 11 0.00000 2.69195 261. RY (27)Br 11 0.00000 5.48169 262. RY (28)Br 11 0.00000 2.78860 263. RY (29)Br 11 0.00000 31.90439 264. RY (30)Br 11 0.00000 8.32474 265. RY (31)Br 11 0.00000 7.00112 266. RY (32)Br 11 0.00000 4.22832 267. RY (33)Br 11 0.00000 24.43265 268. RY (34)Br 11 0.00000 6.34239 269. RY (35)Br 11 0.00000 31.83561 270. RY ( 1) H 12 0.00093 0.87162 271. RY ( 2) H 12 0.00026 2.63269 272. RY ( 3) H 12 0.00008 1.82284 273. RY ( 4) H 12 0.00007 2.23470 274. RY ( 5) H 12 0.00004 2.21582 ------------------------------- Total Lewis 90.54641 ( 98.4200%) Valence non-Lewis 1.35248 ( 1.4701%) Rydberg non-Lewis 0.10111 ( 0.1099%) ------------------------------- Total unit 1 92.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 8 3 11 3 END BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3452464 words of 99762314 available 50 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 28 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.46 above minimum (rhomin=1.45359) Initial loops searched 70 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*=1.45359, f(w)=0.96898 converged after 75 iterations Reference 2: rho*=1.45359, f(w)=0.96898 converged after 75 iterations Multi-ref( 2): D(W)=0.04348, F(W)=0.32926 converged after 218 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 1.45359 0.05228 0.96898 0.97915 0.97915 2 0.50000 1.45359 0.05228 0.96898 0.97915 0.97915 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 0 0 1 2. C 1 0 2 0 0 0 0 0 0 0 1 0 3. C 0 2 0 1 0 0 0 0 0 1 0 0 4. C 0 0 1 0 2 0 0 0 1 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 8. Cl 0 0 0 0 1 0 0 3 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 11. Br 0 1 0 0 0 0 0 0 0 0 3 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 34.63 2* 34.63 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 3 (2) 2.02 ( C 4- C 5), C 5-Cl 8, C 4, (Cl 8) 4 (2) 2.02 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5-Cl 8, C 6, (Cl 8) 5 (2) 1.77 ( C 2- C 3), C 2-Br 11, C 3, (Br 11) 6 (2) 1.77 ( C 1- C 6), ( C 2- C 3), C 2-Br 11, C 3- C 4, ( C 4- C 5), C 5- C 6, C 1, (Br 11) 7 1.75 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 8 1.75 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 9 1.74 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 10 1.74 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 11 1.68 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 12 1.33 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 13 0.42 C 1- C 2, ( C 1- C 6), ( C 2-Br 11), Br 11 14 0.42 C 2- C 3, ( C 2-Br 11), ( C 3- C 4), Br 11 15 0.42 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2-Br 11), C 3- C 4, ( C 4- C 5), C 5- C 6, Br 11 16 0.42 C 1- C 2, ( C 1- C 6), ( C 2-Br 11), ( C 4- C 5), C 5- C 6, Br 11 17 0.40 ( C 1- C 6), C 5- C 6, ( C 5-Cl 8), Cl 8 18 0.40 ( C 3- C 4), C 4- C 5, ( C 5-Cl 8), Cl 8 19 0.40 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5-Cl 8), Cl 8 20 0.40 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 5- C 6, ( C 5-Cl 8), Cl 8 21 0.34 ( C 5- C 6), C 5-Cl 8, C 6, (Cl 8) 22 0.34 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5-Cl 8, C 4, (Cl 8) 23 0.28 ( C 1- C 2), C 2-Br 11, C 1, (Br 11) 24 0.28 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 2-Br 11, C 3- C 4, ( C 4- C 5), C 5- C 6, C 3, (Br 11) 25 0.23 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3 26 0.23 ( C 1- C 2), C 2- C 3, ( C 3- H 10), C 1 27 0.23 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 12), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 3 28 0.23 ( C 1- C 6), C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5- C 6, C 1 29 0.23 ( C 2- C 3), C 3- C 4, ( C 4- H 9), C 2 30 0.23 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 31 0.23 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 9), C 5- C 6, C 2 32 0.23 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 2 33 0.21 C 4- C 5, ( C 4- H 9), ( C 5- C 6), C 6 34 0.21 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 35 0.21 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 9), C 6 36 0.21 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), C 4 37 0.21 C 1- C 6, ( C 1- H 12), ( C 5- C 6), C 5 38 0.21 C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5 39 0.21 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 40 0.21 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 10), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5 41 0.18 C 1- C 2, ( C 1- C 6), ( C 2-Br 11), C 6 42 0.18 C 2- C 3, ( C 2-Br 11), ( C 3- C 4), C 4 43 0.18 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2-Br 11), C 3- C 4, ( C 4- C 5), C 5- C 6, C 6 44 0.18 C 1- C 2, ( C 1- C 6), ( C 2-Br 11), ( C 4- C 5), C 5- C 6, C 4 45 0.13 ( C 1- C 6), C 5- C 6, ( C 5-Cl 8), C 1 46 0.13 ( C 3- C 4), C 4- C 5, ( C 5-Cl 8), C 3 47 0.13 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5-Cl 8), C 1 48 0.13 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 5- C 6, ( C 5-Cl 8), C 3 49 0.13 C 3- C 4, ( C 3- H 10), ( C 4- C 5), H 10 50 0.13 C 1- C 6, ( C 1- H 12), ( C 5- C 6), H 12 51 0.13 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 10), ( C 4- C 5), ( C 4- C 5), C 5- C 6, H 10 52 0.13 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3- C 4, ( C 4- C 5), H 12 53 0.13 ( C 1- C 2), C 2- C 3, ( C 3- H 10), H 10 54 0.13 C 1- C 2, ( C 1- H 12), ( C 2- C 3), H 12 55 0.13 ( C 1- C 6), C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5- C 6, H 10 56 0.13 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 12), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, H 12 57 0.12 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 58 0.12 C 4- C 5, ( C 4- H 9), ( C 5- C 6), H 9 59 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), H 7 60 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 9), H 9 61 0.12 ( C 1- C 2), ( C 1- H 12), C 1, H 12 62 0.12 ( C 2- C 3), ( C 3- H 10), C 3, H 10 63 0.12 ( C 1- C 6), ( C 1- H 12), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 1, H 12 64 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5- C 6, C 3, H 10 65 0.12 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 66 0.12 ( C 2- C 3), C 3- C 4, ( C 4- H 9), H 9 67 0.12 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 68 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 9), C 5- C 6, H 9 69 0.12 ( C 4- C 5), ( C 4- H 9), C 4, H 9 70 0.12 ( C 5- C 6), ( C 6- H 7), C 6, H 7 71 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), ( C 4- H 9), C 5- C 6, C 4, H 9 72 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 6- H 7), C 6, H 7 73-104 0.96 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0517 1.4648 0.0000 0.0000 0.0000 1.4670 0.0000 0.0000 0.0000 c --- 1.3989 0.0000 0.0000 0.0000 1.4390 0.0000 0.0000 0.0000 i --- 0.0659 0.0000 0.0000 0.0000 0.0280 0.0000 0.0000 0.0000 2. C t 1.4648 0.0263 1.4648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.3989 --- 1.3989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0659 --- 0.0659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4648 0.0517 1.4670 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3989 --- 1.4390 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0659 --- 0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4670 0.0556 1.4603 0.0000 0.0000 0.0000 0.9836 c 0.0000 0.0000 1.4390 --- 1.3958 0.0000 0.0000 0.0000 0.7508 i 0.0000 0.0000 0.0280 --- 0.0645 0.0000 0.0000 0.0000 0.2328 5. C t 0.0000 0.0000 0.0000 1.4603 0.0222 1.4603 0.0000 1.0262 0.0000 c 0.0000 0.0000 0.0000 1.3958 --- 1.3958 0.0000 0.9059 0.0000 i 0.0000 0.0000 0.0000 0.0645 --- 0.0645 0.0000 0.1204 0.0000 6. C t 1.4670 0.0000 0.0000 0.0000 1.4603 0.0556 0.9836 0.0000 0.0000 c 1.4390 0.0000 0.0000 0.0000 1.3958 --- 0.7508 0.0000 0.0000 i 0.0280 0.0000 0.0000 0.0000 0.0645 --- 0.2328 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9836 0.0076 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7508 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2328 --- 0.0000 0.0000 8. Cl t 0.0000 0.0000 0.0000 0.0000 1.0262 0.0000 0.0000 2.9686 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9059 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1204 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 0.0076 c 0.0000 0.0000 0.0000 0.7508 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2328 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. Br t 0.0000 1.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 ---- ------ ------ ------ 1. C t 0.0000 0.0000 0.9835 c 0.0000 0.0000 0.7503 i 0.0000 0.0000 0.2331 2. C t 0.0000 1.0171 0.0000 c 0.0000 0.9759 0.0000 i 0.0000 0.0412 0.0000 3. C t 0.9835 0.0000 0.0000 c 0.7503 0.0000 0.0000 i 0.2331 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. Cl t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. H t 0.0078 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 11. Br t 0.0000 2.9759 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 12. H t 0.0000 0.0000 0.0078 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9153 3.5883 0.3270 2. C 3.9466 3.7736 0.1730 3. C 3.9153 3.5883 0.3270 4. C 3.9110 3.5857 0.3253 5. C 3.9468 3.6974 0.2494 6. C 3.9110 3.5857 0.3253 7. H 0.9836 0.7508 0.2328 8. Cl 1.0262 0.9059 0.1204 9. H 0.9836 0.7508 0.2328 10. H 0.9835 0.7503 0.2331 11. Br 1.0171 0.9759 0.0412 12. H 0.9835 0.7503 0.2331 $NRTSTR STR ! Wgt = 34.63% LONE 8 3 11 3 END BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 END END STR ! Wgt = 34.63% LONE 8 3 11 3 END BOND D 1 2 S 1 6 S 1 12 S 2 3 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 END END $END Maximum scratch memory used by NBO was 3798562 words Maximum scratch memory used by G09NBO was 416681 words Read Unf file /scratch/webmo-13362/124261/Gau-10069.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title 21. 1-bromo-4-chlorobenzene NAtoms= 12 NBasis= 274 NBsUse= 274 ICharg= 0 Multip= 1 NE= 92 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= 12 LenBuf= 4000 N= 12 0 0 0 0 Recovered energy= -3265.37822901 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-13\SP\RM062X\6-311+G(2d,p)\C6H4Br1Cl1\ZDANOVSKAIA\1 4-May-2017\0\\#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Ge om=Connectivity\\21. 1-bromo-4-chlorobenzene\\0,1\C\C,1,1.385284667\C, 2,1.385284667,1,121.1518024\C,3,1.387449006,2,119.4186065,1,0.,0\C,4,1 .385349173,3,119.445514,2,0.,0\C,1,1.387449006,2,119.4186065,3,0.,0\H, 6,1.081706479,1,120.5470494,2,180.,0\Cl,5,1.741486,6,119.4400217,1,180 .,0\H,4,1.081706479,5,120.0074366,6,180.,0\H,3,1.081511565,4,120.29711 96,5,180.,0\Br,2,1.896361,1,119.4240988,6,180.,0\H,1,1.081511565,2,120 .284274,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-3265.378229\ RMSD=5.749e-09\Dipole=0.0215118,0.,-0.0121332\Quadrupole=-1.2660837,-2 .1496684,3.415752,0.,3.8726631,0.\PG=C02V [C2(Cl1C1C1Br1),SGV(C4H4)]\\ @ ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 6 minutes 58.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun May 14 16:59:15 2017.