Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261978/Gau-363856.inp" -scrdir="/scratch/webmo-1704971/261978/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 363857. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------------- C3H5O2Br methyl bromoacetate ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 Br 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 O 3 B7 4 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.4426 B2 1.34843 B3 1.51766 B4 1.94972 B5 1.08714 B6 1.08714 B7 1.19853 B8 1.08654 B9 1.08923 B10 1.08923 A1 115.5856 A2 108.17935 A3 113.38951 A4 109.79244 A5 109.79244 A6 127.31149 A7 105.39407 A8 110.20917 A9 110.20917 D1 180. D2 180. D3 -59.72783 D4 59.72783 D5 0. D6 180. D7 -60.4087 D8 60.4087 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.442604 3 6 0 1.216206 0.000000 2.024936 4 6 0 1.020575 0.000000 3.529931 5 35 0 2.695384 0.000000 4.528149 6 1 0 0.461766 0.883430 3.828508 7 1 0 0.461766 -0.883430 3.828508 8 8 0 2.255157 0.000000 1.427387 9 1 0 -1.047554 0.000000 -0.288428 10 1 0 0.504760 0.888853 -0.376273 11 1 0 0.504760 -0.888853 -0.376273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442604 0.000000 3 C 2.362102 1.348432 0.000000 4 C 3.674505 2.323469 1.517656 0.000000 5 Br 5.269652 4.097034 2.907583 1.949724 0.000000 6 H 3.956154 2.585772 2.145344 1.087136 2.501799 7 H 3.956154 2.585772 2.145344 1.087136 2.501799 8 O 2.668926 2.255208 1.198534 2.438213 3.131857 9 H 1.086536 2.023324 3.236706 4.342467 6.099918 10 H 1.089231 2.086421 2.657446 4.039128 5.444469 11 H 1.089231 2.086421 2.657446 4.039128 5.444469 6 7 8 9 10 6 H 0.000000 7 H 1.766860 0.000000 8 O 3.124434 3.124434 0.000000 9 H 4.472992 4.472992 3.721817 0.000000 10 H 4.205005 4.563225 2.665921 1.790937 0.000000 11 H 4.563225 4.205005 2.665921 1.790937 1.777706 11 11 H 0.000000 Stoichiometry C3H5BrO2 Framework group CS[SG(C3HBrO2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.412420 -0.486695 0.000000 2 8 0 2.274030 0.399405 0.000000 3 6 0 1.067460 -0.202641 0.000000 4 6 0 -0.000000 0.876159 0.000000 5 35 0 -1.816445 0.167672 0.000000 6 1 0 0.107627 1.500525 0.883430 7 1 0 0.107627 1.500525 -0.883430 8 8 0 0.900839 -1.389536 0.000000 9 1 0 4.283471 0.162790 0.000000 10 1 0 3.399304 -1.116133 0.888853 11 1 0 3.399304 -1.116133 -0.888853 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8035015 0.9082979 0.8400275 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 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 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 0.4397000000D+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 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 69 symmetry adapted cartesian basis functions of A" symmetry. There are 149 symmetry adapted basis functions of A' symmetry. There are 69 symmetry adapted basis functions of A" symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 396.9385454947 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+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= 218 RedAO= T EigKep= 5.39D-05 NBF= 149 69 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 149 69 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=430182325. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2842.01155129 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.81653 -62.47082 -56.29087 -56.28658 -56.28657 Alpha occ. eigenvalues -- -19.18972 -19.13157 -10.32300 -10.24935 -10.23942 Alpha occ. eigenvalues -- -8.68946 -6.52127 -6.50754 -6.50744 -2.63137 Alpha occ. eigenvalues -- -2.62745 -2.62739 -2.61646 -2.61645 -1.12984 Alpha occ. eigenvalues -- -1.04452 -0.83268 -0.76273 -0.69394 -0.58474 Alpha occ. eigenvalues -- -0.53016 -0.51647 -0.49689 -0.46858 -0.44512 Alpha occ. eigenvalues -- -0.40294 -0.40000 -0.38402 -0.33045 -0.30339 Alpha occ. eigenvalues -- -0.28957 -0.28824 Alpha virt. eigenvalues -- -0.02863 -0.01629 -0.00584 0.01149 0.03365 Alpha virt. eigenvalues -- 0.03525 0.04159 0.05642 0.05829 0.06812 Alpha virt. eigenvalues -- 0.07411 0.08018 0.08536 0.09937 0.10934 Alpha virt. eigenvalues -- 0.12594 0.13805 0.14359 0.15334 0.17343 Alpha virt. eigenvalues -- 0.17687 0.19670 0.20436 0.21216 0.23486 Alpha virt. eigenvalues -- 0.24269 0.25302 0.27390 0.27670 0.28115 Alpha virt. eigenvalues -- 0.30483 0.31226 0.31527 0.32370 0.33163 Alpha virt. eigenvalues -- 0.34890 0.38194 0.39039 0.40498 0.40923 Alpha virt. eigenvalues -- 0.41704 0.43920 0.47140 0.47880 0.49441 Alpha virt. eigenvalues -- 0.50352 0.52112 0.54031 0.54812 0.56159 Alpha virt. eigenvalues -- 0.59067 0.60424 0.63160 0.65134 0.67106 Alpha virt. eigenvalues -- 0.68313 0.70225 0.70934 0.76804 0.78146 Alpha virt. eigenvalues -- 0.79863 0.80998 0.88406 0.88524 0.94560 Alpha virt. eigenvalues -- 0.95790 1.00071 1.01286 1.05525 1.06454 Alpha virt. eigenvalues -- 1.09768 1.10141 1.15501 1.15738 1.16097 Alpha virt. eigenvalues -- 1.17355 1.20531 1.26832 1.27240 1.32876 Alpha virt. eigenvalues -- 1.42322 1.43977 1.47180 1.52607 1.54955 Alpha virt. eigenvalues -- 1.59021 1.59614 1.65463 1.67943 1.77990 Alpha virt. eigenvalues -- 1.81790 1.82693 1.85493 1.86068 1.88358 Alpha virt. eigenvalues -- 1.90095 1.92700 1.92845 1.97912 1.98521 Alpha virt. eigenvalues -- 2.02345 2.05840 2.06006 2.14189 2.15288 Alpha virt. eigenvalues -- 2.15343 2.21102 2.24304 2.24568 2.25651 Alpha virt. eigenvalues -- 2.28340 2.31093 2.36237 2.37231 2.51212 Alpha virt. eigenvalues -- 2.56308 2.62179 2.63761 2.69770 2.72139 Alpha virt. eigenvalues -- 2.82131 2.83834 2.95715 3.03249 3.10279 Alpha virt. eigenvalues -- 3.11845 3.15881 3.21172 3.24683 3.27737 Alpha virt. eigenvalues -- 3.31725 3.37074 3.41008 3.46812 3.50575 Alpha virt. eigenvalues -- 3.51191 3.52152 3.59548 3.65161 3.77014 Alpha virt. eigenvalues -- 3.87309 3.91507 4.15510 4.17051 4.22868 Alpha virt. eigenvalues -- 4.27842 4.97101 5.04846 5.23969 5.35383 Alpha virt. eigenvalues -- 5.67737 6.05766 6.19362 6.22043 6.26439 Alpha virt. eigenvalues -- 6.30649 6.34426 6.75944 6.79975 6.85906 Alpha virt. eigenvalues -- 6.91619 6.98229 6.99682 7.09778 7.20473 Alpha virt. eigenvalues -- 7.22881 7.40592 7.45958 7.55967 7.59438 Alpha virt. eigenvalues -- 7.73388 23.90528 23.96876 24.08392 48.00262 Alpha virt. eigenvalues -- 49.95337 49.98900 289.76702 289.79774 289.98032 Alpha virt. 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0.00006 0.00007 0.00000 0.00001 217 4PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 218 4PZ 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 191 192 193 194 195 191 6D 0 0.00010 192 6D+1 0.00000 0.00000 193 6D-1 0.00000 -0.00000 0.00013 194 6D+2 -0.00000 0.00000 0.00000 0.00030 195 6D-2 -0.00000 0.00000 0.00000 0.00000 0.00014 196 7D 0 0.00007 0.00000 0.00000 -0.00000 -0.00000 197 7D+1 0.00000 0.00001 -0.00000 0.00000 0.00000 198 7D-1 0.00000 -0.00000 0.00025 0.00000 0.00000 199 7D+2 -0.00000 0.00000 0.00000 0.00020 -0.00000 200 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00020 201 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 202 2S -0.00000 0.00000 0.00000 0.00000 0.00000 203 3S -0.00000 0.00000 0.00000 0.00000 0.00000 204 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 205 4PY -0.00000 0.00000 0.00000 0.00000 -0.00000 206 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 207 10 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 208 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 209 3S 0.00000 0.00000 0.00000 -0.00000 -0.00000 210 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 211 4PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 212 4PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 213 11 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 214 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 215 3S 0.00000 0.00000 0.00000 -0.00000 -0.00000 216 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 217 4PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 218 4PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 196 197 198 199 200 196 7D 0 0.00023 197 7D+1 0.00000 0.00007 198 7D-1 0.00000 -0.00000 0.00223 199 7D+2 -0.00000 0.00000 0.00000 0.00078 200 7D-2 -0.00000 0.00000 0.00000 -0.00000 0.00151 201 9 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 202 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 203 3S -0.00000 0.00000 0.00000 0.00000 0.00001 204 4PX -0.00000 0.00000 0.00000 -0.00000 0.00000 205 4PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 206 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 207 10 H 1S 0.00000 0.00000 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0.00000 0.00001 211 4PY 0.00002 0.00017 -0.00001 0.00001 0.00001 212 4PZ -0.00001 -0.00015 -0.00016 -0.00000 0.00001 213 11 H 1S -0.00001 -0.00069 -0.00206 -0.00001 0.00002 214 2S -0.00066 -0.00507 -0.00775 -0.00010 0.00011 215 3S -0.00161 -0.00618 -0.00436 -0.00010 -0.00005 216 4PX 0.00003 0.00026 0.00008 0.00000 0.00001 217 4PY 0.00002 0.00017 -0.00001 0.00001 0.00001 218 4PZ -0.00001 -0.00015 -0.00016 -0.00000 0.00001 206 207 208 209 210 206 4PZ 0.00031 207 10 H 1S 0.00003 0.08348 208 2S 0.00030 0.08148 0.16054 209 3S 0.00013 0.01285 0.03911 0.02238 210 4PX 0.00000 0.00000 0.00000 0.00000 0.00022 211 4PY 0.00002 0.00000 0.00000 0.00000 -0.00000 212 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 11 H 1S 0.00003 -0.00001 -0.00065 -0.00215 0.00000 214 2S 0.00030 -0.00065 -0.00451 -0.00818 0.00000 215 3S 0.00013 -0.00215 -0.00818 -0.00721 0.00000 216 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 217 4PY 0.00002 -0.00000 -0.00000 -0.00000 0.00000 218 4PZ 0.00000 0.00004 0.00037 -0.00007 0.00000 211 212 213 214 215 211 4PY 0.00074 212 4PZ 0.00000 0.00107 213 11 H 1S -0.00000 0.00004 0.08348 214 2S -0.00000 0.00037 0.08148 0.16054 215 3S -0.00000 -0.00007 0.01285 0.03911 0.02238 216 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 217 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 218 4PZ -0.00000 0.00007 0.00000 0.00000 0.00000 216 217 218 216 4PX 0.00022 217 4PY -0.00000 0.00074 218 4PZ 0.00000 0.00000 0.00107 Gross orbital populations: 1 1 1 C 1S 1.10332 2 2S 0.88530 3 2PX 0.18653 4 2PY 0.21490 5 2PZ 0.24059 6 3S 0.75910 7 3PX 0.41853 8 3PY 0.47570 9 3PZ 0.52409 10 4S 0.42122 11 4PX 0.18361 12 4PY 0.23060 13 4PZ 0.32759 14 5S 0.03875 15 5PX -0.00011 16 5PY 0.00840 17 5PZ 0.01325 18 6D 0 0.00368 19 6D+1 0.00121 20 6D-1 0.00470 21 6D+2 0.00236 22 6D-2 0.00644 23 7D 0 0.00619 24 7D+1 0.01290 25 7D-1 0.01553 26 7D+2 0.01684 27 7D-2 0.01301 28 2 O 1S 1.08392 29 2S 0.90897 30 2PX 0.26726 31 2PY 0.34039 32 2PZ 0.36591 33 3S 0.99837 34 3PX 0.60328 35 3PY 0.71389 36 3PZ 0.74905 37 4S 0.87891 38 4PX 0.34077 39 4PY 0.51795 40 4PZ 0.59330 41 5S 0.00870 42 5PX -0.04493 43 5PY 0.01795 44 5PZ 0.00813 45 6D 0 0.00036 46 6D+1 0.00021 47 6D-1 0.00020 48 6D+2 0.00041 49 6D-2 0.00118 50 7D 0 0.00399 51 7D+1 0.00629 52 7D-1 0.00434 53 7D+2 0.00746 54 7D-2 0.01421 55 3 C 1S 1.10368 56 2S 0.88470 57 2PX 0.20886 58 2PY 0.25460 59 2PZ 0.15756 60 3S 0.78650 61 3PX 0.46734 62 3PY 0.48667 63 3PZ 0.37539 64 4S 0.16328 65 4PX 0.02653 66 4PY -0.04126 67 4PZ 0.21175 68 5S 0.00480 69 5PX 0.06414 70 5PY 0.03711 71 5PZ 0.02790 72 6D 0 0.00350 73 6D+1 0.00373 74 6D-1 0.00767 75 6D+2 0.01394 76 6D-2 0.01944 77 7D 0 0.00012 78 7D+1 0.02576 79 7D-1 0.06023 80 7D+2 0.06308 81 7D-2 0.13122 82 4 C 1S 1.10341 83 2S 0.88519 84 2PX 0.16969 85 2PY 0.21988 86 2PZ 0.23985 87 3S 0.75958 88 3PX 0.43409 89 3PY 0.50602 90 3PZ 0.52805 91 4S 0.49353 92 4PX 0.27389 93 4PY 0.30746 94 4PZ 0.29662 95 5S -0.00950 96 5PX 0.00939 97 5PY -0.02055 98 5PZ 0.00378 99 6D 0 0.00249 100 6D+1 0.00087 101 6D-1 0.00372 102 6D+2 0.00161 103 6D-2 0.00358 104 7D 0 0.00941 105 7D+1 0.02119 106 7D-1 0.00864 107 7D+2 0.02474 108 7D-2 0.02711 109 5 Br 1S 0.74784 110 2S 1.21095 111 3S 1.18972 112 4S 0.79301 113 5S 1.01293 114 6S 1.01112 115 7S 1.31933 116 8S 0.65600 117 9S 0.00728 118 9PX 0.01407 119 9PY 0.01862 120 9PZ 0.02102 121 10PX 0.15801 122 10PY 0.15845 123 10PZ 0.15852 124 11PX 1.83212 125 11PY 1.83192 126 11PZ 1.83189 127 12PX 1.59332 128 12PY 1.61041 129 12PZ 1.61300 130 13PX 0.37158 131 13PY 0.35649 132 13PZ 0.35446 133 14PX 0.25284 134 14PY 0.32554 135 14PZ 0.33529 136 15PX 0.72356 137 15PY 1.01728 138 15PZ 1.06505 139 16PX 0.23605 140 16PY 0.53138 141 16PZ 0.58810 142 17D 0 1.55094 143 17D+1 1.54994 144 17D-1 1.55132 145 17D+2 1.54993 146 17D-2 1.54986 147 18D 0 0.39873 148 18D+1 0.39960 149 18D-1 0.39770 150 18D+2 0.40012 151 18D-2 0.40020 152 19D 0 0.04685 153 19D+1 0.04641 154 19D-1 0.04655 155 19D+2 0.04780 156 19D-2 0.04725 157 20D 0 0.00874 158 20D+1 0.01329 159 20D-1 0.00725 160 20D+2 0.01334 161 20D-2 0.01564 162 6 H 1S 0.27690 163 2S 0.49015 164 3S 0.03929 165 4PX 0.00432 166 4PY 0.00972 167 4PZ 0.01264 168 7 H 1S 0.27690 169 2S 0.49015 170 3S 0.03929 171 4PX 0.00432 172 4PY 0.00972 173 4PZ 0.01264 174 8 O 1S 1.08393 175 2S 0.90902 176 2PX 0.37897 177 2PY 0.31169 178 2PZ 0.28131 179 3S 1.01483 180 3PX 0.76346 181 3PY 0.65032 182 3PZ 0.59668 183 4S 0.89704 184 4PX 0.58660 185 4PY 0.32739 186 4PZ 0.48726 187 5S 0.04920 188 5PX 0.03051 189 5PY -0.00491 190 5PZ 0.01649 191 6D 0 0.00053 192 6D+1 0.00002 193 6D-1 0.00079 194 6D+2 0.00159 195 6D-2 0.00073 196 7D 0 0.00174 197 7D+1 0.00034 198 7D-1 0.01328 199 7D+2 0.00606 200 7D-2 0.00844 201 9 H 1S 0.28217 202 2S 0.49091 203 3S 0.06974 204 4PX 0.01045 205 4PY 0.00758 206 4PZ 0.00505 207 10 H 1S 0.28069 208 2S 0.48560 209 3S 0.06458 210 4PX 0.00344 211 4PY 0.00842 212 4PZ 0.01206 213 11 H 1S 0.28069 214 2S 0.48560 215 3S 0.06458 216 4PX 0.00344 217 4PY 0.00842 218 4PZ 0.01206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812012 0.191174 -0.088845 -0.032465 -0.002724 0.000199 2 O 0.191174 8.286214 0.224206 -0.128966 0.007080 0.001254 3 C -0.088845 0.224206 5.074553 0.064404 -0.028582 -0.041568 4 C -0.032465 -0.128966 0.064404 5.263124 0.269465 0.423548 5 Br -0.002724 0.007080 -0.028582 0.269465 34.846789 -0.039714 6 H 0.000199 0.001254 -0.041568 0.423548 -0.039714 0.528672 7 H 0.000199 0.001254 -0.041568 0.423548 -0.039714 -0.036285 8 O -0.008274 -0.083538 0.390412 0.015601 -0.024182 -0.003145 9 H 0.402651 -0.046722 0.009337 0.004192 0.000167 -0.000005 10 H 0.420137 -0.030755 -0.007069 0.000647 0.000014 0.000111 11 H 0.420137 -0.030755 -0.007069 0.000647 0.000014 -0.000052 7 8 9 10 11 1 C 0.000199 -0.008274 0.402651 0.420137 0.420137 2 O 0.001254 -0.083538 -0.046722 -0.030755 -0.030755 3 C -0.041568 0.390412 0.009337 -0.007069 -0.007069 4 C 0.423548 0.015601 0.004192 0.000647 0.000647 5 Br -0.039714 -0.024182 0.000167 0.000014 0.000014 6 H -0.036285 -0.003145 -0.000005 0.000111 -0.000052 7 H 0.528672 -0.003145 -0.000005 -0.000052 0.000111 8 O -0.003145 8.132731 0.002566 -0.002864 -0.002864 9 H -0.000005 0.002566 0.549226 -0.027758 -0.027758 10 H -0.000052 -0.002864 -0.027758 0.535308 -0.032937 11 H 0.000111 -0.002864 -0.027758 -0.032937 0.535308 Mulliken charges: 1 1 C -0.114201 2 O -0.390447 3 C 0.451788 4 C -0.303745 5 Br 0.011387 6 H 0.166986 7 H 0.166986 8 O -0.413297 9 H 0.134109 10 H 0.145217 11 H 0.145217 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310341 2 O -0.390447 3 C 0.451788 4 C 0.030228 5 Br 0.011387 8 O -0.413297 Electronic spatial extent (au): = 1230.5166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7687 Y= 1.8383 Z= -0.0000 Tot= 3.3234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8894 YY= -50.8725 ZZ= -47.0879 XY= -0.6995 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3939 YY= -4.5892 ZZ= -0.8047 XY= -0.6995 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.6004 YYY= 9.9213 ZZZ= -0.0000 XYY= -15.8089 XXY= -11.6312 XXZ= -0.0000 XZZ= -11.1404 YZZ= 1.3499 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1000.3568 YYYY= -194.5180 ZZZZ= -63.5906 XXXY= 53.5665 XXXZ= 0.0000 YYYX= 70.6270 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -230.3458 XXZZ= -207.5418 YYZZ= -38.3726 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.2050 N-N= 3.969385454947D+02 E-N=-7.574986403090D+03 KE= 2.838215875431D+03 Symmetry A' KE= 2.449262780535D+03 Symmetry A" KE= 3.889530948966D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.816526 595.073835 2 O -62.470817 116.676273 3 O -56.290870 116.512466 4 O -56.286583 116.520769 5 O -56.286567 116.520506 6 O -19.189718 29.127784 7 O -19.131575 29.127072 8 O -10.323004 15.957643 9 O -10.249350 15.958097 10 O -10.239416 15.957899 11 O -8.689462 28.028942 12 O -6.521269 25.953265 13 O -6.507537 25.988338 14 O -6.507443 25.988771 15 O -2.631368 21.473009 16 O -2.627449 21.492209 17 O -2.627386 21.491313 18 O -2.616462 21.520873 19 O -2.616451 21.522153 20 O -1.129844 2.522214 21 O -1.044522 2.860203 22 O -0.832678 2.387571 23 O -0.762727 2.294327 24 O -0.693941 2.307283 25 O -0.584743 2.001894 26 O -0.530162 1.520498 27 O -0.516473 1.307395 28 O -0.496888 2.274253 29 O -0.468583 1.144771 30 O -0.445121 1.631231 31 O -0.402937 1.613749 32 O -0.400001 2.218847 33 O -0.384018 2.110748 34 O -0.330451 2.250364 35 O -0.303394 2.446207 36 O -0.289566 2.688368 37 O -0.288236 2.636798 38 V -0.028627 1.924418 39 V -0.016293 2.008454 40 V -0.005839 0.477692 41 V 0.011487 0.404419 42 V 0.033653 0.282022 43 V 0.035248 0.510069 44 V 0.041593 0.353032 45 V 0.056418 0.773009 46 V 0.058286 0.312725 47 V 0.068118 0.409242 48 V 0.074111 0.274009 49 V 0.080181 0.372577 50 V 0.085357 0.462975 51 V 0.099370 0.293354 52 V 0.109336 0.470559 53 V 0.125935 0.462124 54 V 0.138051 0.753804 55 V 0.143588 0.610149 56 V 0.153341 1.421666 57 V 0.173431 0.887088 58 V 0.176869 0.630567 59 V 0.196701 1.292929 60 V 0.204357 1.135879 61 V 0.212160 0.890898 62 V 0.234864 0.879414 63 V 0.242689 0.759925 64 V 0.253017 0.918678 65 V 0.273897 0.865830 66 V 0.276697 0.705687 67 V 0.281151 1.268575 68 V 0.304828 1.522341 69 V 0.312263 1.024131 70 V 0.315270 0.910159 71 V 0.323696 1.527265 72 V 0.331634 1.299384 73 V 0.348899 1.409031 74 V 0.381936 1.844923 75 V 0.390389 1.786868 76 V 0.404979 0.965825 77 V 0.409234 1.558283 78 V 0.417039 1.859116 79 V 0.439201 1.472447 80 V 0.471404 1.553199 81 V 0.478802 1.689046 82 V 0.494415 1.358506 83 V 0.503521 1.588579 84 V 0.521117 2.110215 85 V 0.540313 2.034953 86 V 0.548121 1.522356 87 V 0.561594 1.525860 88 V 0.590670 2.161471 89 V 0.604236 1.592017 90 V 0.631601 1.721976 91 V 0.651337 1.713315 92 V 0.671056 1.834332 93 V 0.683133 2.040148 94 V 0.702250 1.901552 95 V 0.709343 1.562506 96 V 0.768040 1.520399 97 V 0.781456 2.443836 98 V 0.798628 1.586734 99 V 0.809985 2.024641 100 V 0.884063 1.877263 101 V 0.885237 2.533951 102 V 0.945599 1.711182 103 V 0.957904 2.005571 104 V 1.000710 2.080519 105 V 1.012858 2.025216 106 V 1.055250 2.318913 107 V 1.064535 1.846347 108 V 1.097676 1.873533 109 V 1.101409 2.177286 110 V 1.155008 2.322713 111 V 1.157376 2.316650 112 V 1.160973 2.524686 113 V 1.173552 2.234460 114 V 1.205309 2.482036 115 V 1.268317 2.365222 116 V 1.272395 2.498837 117 V 1.328755 2.610102 118 V 1.423222 2.091294 119 V 1.439770 3.253380 120 V 1.471797 3.229187 121 V 1.526072 2.408606 122 V 1.549545 2.384107 123 V 1.590211 2.536637 124 V 1.596140 3.664579 125 V 1.654629 3.589177 126 V 1.679430 3.396950 127 V 1.779897 4.131192 128 V 1.817903 3.009242 129 V 1.826932 6.333181 130 V 1.854931 6.138049 131 V 1.860678 3.057931 132 V 1.883576 4.372304 133 V 1.900950 4.184968 134 V 1.927003 4.717786 135 V 1.928453 5.419291 136 V 1.979119 5.139900 137 V 1.985207 4.963489 138 V 2.023453 5.310794 139 V 2.058397 3.223931 140 V 2.060056 4.832574 141 V 2.141894 3.954733 142 V 2.152878 4.268340 143 V 2.153430 4.265088 144 V 2.211019 5.311295 145 V 2.243042 4.678655 146 V 2.245682 4.147494 147 V 2.256505 4.121360 148 V 2.283396 4.323759 149 V 2.310932 4.068371 150 V 2.362372 4.316324 151 V 2.372306 3.140999 152 V 2.512120 3.760321 153 V 2.563075 4.212744 154 V 2.621789 4.025902 155 V 2.637608 4.362290 156 V 2.697703 4.148157 157 V 2.721389 4.157700 158 V 2.821312 4.760860 159 V 2.838342 5.965298 160 V 2.957153 4.878549 161 V 3.032492 5.960533 162 V 3.102795 5.739134 163 V 3.118451 6.673444 164 V 3.158806 5.875552 165 V 3.211722 6.047883 166 V 3.246829 5.296412 167 V 3.277366 5.651453 168 V 3.317250 5.131826 169 V 3.370740 5.421547 170 V 3.410085 5.257032 171 V 3.468123 5.747735 172 V 3.505753 5.264970 173 V 3.511907 5.989482 174 V 3.521524 6.259039 175 V 3.595477 6.152711 176 V 3.651613 6.187084 177 V 3.770137 5.902156 178 V 3.873092 6.610745 179 V 3.915066 6.621907 180 V 4.155097 6.211615 181 V 4.170513 6.244400 182 V 4.228680 6.323482 183 V 4.278418 7.243165 184 V 4.971006 11.777351 185 V 5.048461 11.806311 186 V 5.239687 11.932816 187 V 5.353834 11.776045 188 V 5.677371 12.235751 189 V 6.057659 12.399663 190 V 6.193621 20.513128 191 V 6.220426 20.492021 192 V 6.264385 20.506145 193 V 6.306492 20.421136 194 V 6.344256 21.771128 195 V 6.759438 10.206464 196 V 6.799749 28.803327 197 V 6.859065 10.387555 198 V 6.916193 10.380065 199 V 6.982291 10.429657 200 V 6.996824 10.521021 201 V 7.097776 10.558865 202 V 7.204733 10.702234 203 V 7.228814 11.008247 204 V 7.405924 11.164714 205 V 7.459575 11.083142 206 V 7.559670 30.966660 207 V 7.594381 30.697239 208 V 7.733878 31.067660 209 V 23.905277 60.349781 210 V 23.968763 60.383286 211 V 24.083921 60.484653 212 V 48.002621 178.468744 213 V 49.953373 123.702078 214 V 49.989004 123.684965 215 V 289.767020 757.817969 216 V 289.797744 757.842922 217 V 289.980323 757.997744 218 V 1020.813898 2598.598114 Total kinetic energy from orbitals= 2.838215875431D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C3H5O2Br methyl bromoacetate Storage needed: 143768 in NPA, 190924 in NBO (********** available) GSVD: LWork= 14250 too small for GESVD, short by 51155 words or 51155 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.11589 2 C 1 S Val( 2S) 1.09478 -0.29845 3 C 1 S Ryd( 4S) 0.00212 0.81942 4 C 1 S Ryd( 3S) 0.00017 0.64290 5 C 1 S Ryd( 5S) 0.00000 23.39323 6 C 1 px Val( 2p) 0.87755 -0.11125 7 C 1 px Ryd( 4p) 0.00265 0.78883 8 C 1 px Ryd( 3p) 0.00022 0.26612 9 C 1 px Ryd( 5p) 0.00007 2.82104 10 C 1 py Val( 2p) 1.02233 -0.11267 11 C 1 py Ryd( 4p) 0.00322 0.66168 12 C 1 py Ryd( 3p) 0.00023 0.25154 13 C 1 py Ryd( 5p) 0.00007 2.87949 14 C 1 pz Val( 2p) 1.20157 -0.12979 15 C 1 pz Ryd( 4p) 0.00033 0.63650 16 C 1 pz Ryd( 3p) 0.00013 0.22050 17 C 1 pz Ryd( 5p) 0.00003 2.82402 18 C 1 dxy Ryd( 4d) 0.00119 3.04505 19 C 1 dxy Ryd( 3d) 0.00004 2.39728 20 C 1 dxz Ryd( 4d) 0.00044 2.53621 21 C 1 dxz Ryd( 3d) 0.00016 2.21513 22 C 1 dyz Ryd( 4d) 0.00102 2.79456 23 C 1 dyz Ryd( 3d) 0.00004 2.19093 24 C 1 dx2y2 Ryd( 4d) 0.00067 2.62104 25 C 1 dx2y2 Ryd( 3d) 0.00014 2.39678 26 C 1 dz2 Ryd( 4d) 0.00075 2.79404 27 C 1 dz2 Ryd( 3d) 0.00008 2.45615 28 O 2 S Cor( 1S) 1.99972 -18.99088 29 O 2 S Val( 2S) 1.62739 -0.91306 30 O 2 S Ryd( 4S) 0.00166 1.27931 31 O 2 S Ryd( 3S) 0.00060 1.20392 32 O 2 S Ryd( 5S) 0.00000 49.54831 33 O 2 px Val( 2p) 1.38432 -0.34519 34 O 2 px Ryd( 3p) 0.00204 0.99482 35 O 2 px Ryd( 4p) 0.00055 1.02452 36 O 2 px Ryd( 5p) 0.00007 5.20804 37 O 2 py Val( 2p) 1.73160 -0.36579 38 O 2 py Ryd( 3p) 0.00237 0.65903 39 O 2 py Ryd( 4p) 0.00034 0.92041 40 O 2 py Ryd( 5p) 0.00009 5.10249 41 O 2 pz Val( 2p) 1.79556 -0.34791 42 O 2 pz Ryd( 3p) 0.00276 0.52784 43 O 2 pz Ryd( 4p) 0.00033 0.85380 44 O 2 pz Ryd( 5p) 0.00000 4.92372 45 O 2 dxy Ryd( 3d) 0.00467 2.08551 46 O 2 dxy Ryd( 4d) 0.00005 7.08987 47 O 2 dxz Ryd( 3d) 0.00055 1.51614 48 O 2 dxz Ryd( 4d) 0.00008 6.78286 49 O 2 dyz Ryd( 3d) 0.00266 1.47750 50 O 2 dyz Ryd( 4d) 0.00001 6.75478 51 O 2 dx2y2 Ryd( 3d) 0.00272 1.72199 52 O 2 dx2y2 Ryd( 4d) 0.00010 6.91535 53 O 2 dz2 Ryd( 3d) 0.00272 1.72531 54 O 2 dz2 Ryd( 4d) 0.00000 6.85036 55 C 3 S Cor( 1S) 1.99937 -10.20564 56 C 3 S Val( 2S) 0.76683 -0.16281 57 C 3 S Ryd( 3S) 0.00356 0.76221 58 C 3 S Ryd( 4S) 0.00029 1.50297 59 C 3 S Ryd( 5S) 0.00005 21.75649 60 C 3 px Val( 2p) 0.81058 -0.07083 61 C 3 px Ryd( 4p) 0.00663 1.21658 62 C 3 px Ryd( 3p) 0.00054 0.46473 63 C 3 px Ryd( 5p) 0.00019 2.35475 64 C 3 py Val( 2p) 0.82270 -0.03339 65 C 3 py Ryd( 4p) 0.01880 1.14592 66 C 3 py Ryd( 3p) 0.00090 0.38970 67 C 3 py Ryd( 5p) 0.00020 2.42768 68 C 3 pz Val( 2p) 0.75991 -0.14925 69 C 3 pz Ryd( 4p) 0.00174 0.72764 70 C 3 pz Ryd( 3p) 0.00057 0.30744 71 C 3 pz Ryd( 5p) 0.00031 2.44597 72 C 3 dxy Ryd( 4d) 0.00253 3.30813 73 C 3 dxy Ryd( 3d) 0.00004 3.19424 74 C 3 dxz Ryd( 4d) 0.00085 2.60055 75 C 3 dxz Ryd( 3d) 0.00004 2.36997 76 C 3 dyz Ryd( 4d) 0.00165 2.76068 77 C 3 dyz Ryd( 3d) 0.00005 2.48908 78 C 3 dx2y2 Ryd( 4d) 0.00149 3.36083 79 C 3 dx2y2 Ryd( 3d) 0.00011 3.03446 80 C 3 dz2 Ryd( 4d) 0.00032 2.83210 81 C 3 dz2 Ryd( 3d) 0.00020 2.61753 82 C 4 S Cor( 1S) 1.99902 -10.12961 83 C 4 S Val( 2S) 1.15270 -0.36783 84 C 4 S Ryd( 3S) 0.00123 0.60881 85 C 4 S Ryd( 4S) 0.00072 1.03697 86 C 4 S Ryd( 5S) 0.00000 23.47433 87 C 4 px Val( 2p) 0.96986 -0.19764 88 C 4 px Ryd( 3p) 0.00392 0.67065 89 C 4 px Ryd( 4p) 0.00153 0.69157 90 C 4 px Ryd( 5p) 0.00009 2.60432 91 C 4 py Val( 2p) 1.13568 -0.16596 92 C 4 py Ryd( 3p) 0.00245 0.54378 93 C 4 py Ryd( 4p) 0.00044 0.66513 94 C 4 py Ryd( 5p) 0.00005 2.75292 95 C 4 pz Val( 2p) 1.24464 -0.15617 96 C 4 pz Ryd( 3p) 0.00087 0.54412 97 C 4 pz Ryd( 4p) 0.00034 0.59472 98 C 4 pz Ryd( 5p) 0.00011 2.74126 99 C 4 dxy Ryd( 3d) 0.00449 1.33997 100 C 4 dxy Ryd( 4d) 0.00009 3.43974 101 C 4 dxz Ryd( 3d) 0.00209 0.83120 102 C 4 dxz Ryd( 4d) 0.00007 3.16265 103 C 4 dyz Ryd( 3d) 0.00172 1.11846 104 C 4 dyz Ryd( 4d) 0.00018 3.51211 105 C 4 dx2y2 Ryd( 3d) 0.00214 1.07847 106 C 4 dx2y2 Ryd( 4d) 0.00013 3.39565 107 C 4 dz2 Ryd( 3d) 0.00242 1.11876 108 C 4 dz2 Ryd( 4d) 0.00012 3.43491 109 Br 5 S Cor( 1S) 2.00000 -481.60377 110 Br 5 S Cor( 2S) 2.00000 -60.62680 111 Br 5 S Cor( 3S) 1.99984 -11.42348 112 Br 5 S Val( 4S) 1.88662 -0.99692 113 Br 5 S Ryd( 6S) 0.00242 1.02183 114 Br 5 S Ryd( 5S) 0.00026 0.33963 115 Br 5 S Ryd( 7S) 0.00000 15.34960 116 Br 5 S Ryd( 8S) 0.00000 95.02431 117 Br 5 S Ryd( 9S) 0.00000 964.77434 118 Br 5 px Cor( 2p) 2.00000 -56.08374 119 Br 5 px Cor( 3p) 1.99993 -6.71738 120 Br 5 px Val( 4p) 1.21772 -0.25362 121 Br 5 px Ryd( 6p) 0.00279 0.41601 122 Br 5 px Ryd( 5p) 0.00014 0.26153 123 Br 5 px Ryd( 7p) 0.00003 2.36701 124 Br 5 px Ryd( 8p) 0.00000 12.60156 125 Br 5 px Ryd( 9p) 0.00000 284.51113 126 Br 5 py Cor( 2p) 2.00000 -56.08061 127 Br 5 py Cor( 3p) 1.99998 -6.70896 128 Br 5 py Val( 4p) 1.86368 -0.28783 129 Br 5 py Ryd( 6p) 0.00143 0.42463 130 Br 5 py Ryd( 5p) 0.00023 0.26929 131 Br 5 py Ryd( 7p) 0.00001 2.15715 132 Br 5 py Ryd( 8p) 0.00000 12.59555 133 Br 5 py Ryd( 9p) 0.00000 284.49874 134 Br 5 pz Cor( 2p) 2.00000 -56.08012 135 Br 5 pz Cor( 3p) 1.99999 -6.70772 136 Br 5 pz Val( 4p) 1.97963 -0.29717 137 Br 5 pz Ryd( 6p) 0.00123 0.38976 138 Br 5 pz Ryd( 5p) 0.00012 0.26953 139 Br 5 pz Ryd( 7p) 0.00001 2.08928 140 Br 5 pz Ryd( 8p) 0.00000 12.58515 141 Br 5 pz Ryd( 9p) 0.00000 284.49655 142 Br 5 dxy Cor( 3d) 1.99986 -2.62717 143 Br 5 dxy Ryd( 4d) 0.00167 0.93885 144 Br 5 dxy Ryd( 5d) 0.00010 1.93914 145 Br 5 dxy Ryd( 6d) 0.00000 6.14047 146 Br 5 dxz Cor( 3d) 1.99995 -2.62599 147 Br 5 dxz Ryd( 4d) 0.00075 0.79371 148 Br 5 dxz Ryd( 5d) 0.00003 1.85628 149 Br 5 dxz Ryd( 6d) 0.00000 6.11154 150 Br 5 dyz Cor( 3d) 1.99999 -2.61777 151 Br 5 dyz Ryd( 4d) 0.00036 0.67205 152 Br 5 dyz Ryd( 5d) 0.00004 1.67354 153 Br 5 dyz Ryd( 6d) 0.00000 6.11148 154 Br 5 dx2y2 Cor( 3d) 1.99986 -2.62717 155 Br 5 dx2y2 Ryd( 4d) 0.00204 0.93480 156 Br 5 dx2y2 Ryd( 5d) 0.00004 1.91469 157 Br 5 dx2y2 Ryd( 6d) 0.00000 6.14937 158 Br 5 dz2 Cor( 3d) 1.99991 -2.62004 159 Br 5 dz2 Ryd( 4d) 0.00095 0.77460 160 Br 5 dz2 Ryd( 5d) 0.00005 1.78023 161 Br 5 dz2 Ryd( 6d) 0.00000 6.13428 162 H 6 S Val( 1S) 0.75987 0.00600 163 H 6 S Ryd( 2S) 0.00148 0.55934 164 H 6 S Ryd( 3S) 0.00014 2.21624 165 H 6 px Ryd( 2p) 0.00020 1.94758 166 H 6 py Ryd( 2p) 0.00015 2.22846 167 H 6 pz Ryd( 2p) 0.00023 2.47110 168 H 7 S Val( 1S) 0.75987 0.00600 169 H 7 S Ryd( 2S) 0.00148 0.55934 170 H 7 S Ryd( 3S) 0.00014 2.21624 171 H 7 px Ryd( 2p) 0.00020 1.94758 172 H 7 py Ryd( 2p) 0.00015 2.22846 173 H 7 pz Ryd( 2p) 0.00023 2.47110 174 O 8 S Cor( 1S) 1.99973 -18.85618 175 O 8 S Val( 2S) 1.69787 -0.91213 176 O 8 S Ryd( 3S) 0.00078 1.41616 177 O 8 S Ryd( 4S) 0.00019 1.47621 178 O 8 S Ryd( 5S) 0.00000 49.61751 179 O 8 px Val( 2p) 1.82903 -0.28126 180 O 8 px Ryd( 3p) 0.00251 0.69882 181 O 8 px Ryd( 4p) 0.00012 1.08334 182 O 8 px Ryd( 5p) 0.00001 5.04745 183 O 8 py Val( 2p) 1.58512 -0.32341 184 O 8 py Ryd( 3p) 0.00105 0.62091 185 O 8 py Ryd( 4p) 0.00008 1.44885 186 O 8 py Ryd( 5p) 0.00009 5.35159 187 O 8 pz Val( 2p) 1.43843 -0.27003 188 O 8 pz Ryd( 3p) 0.00095 0.57486 189 O 8 pz Ryd( 4p) 0.00005 0.99430 190 O 8 pz Ryd( 5p) 0.00001 4.85738 191 O 8 dxy Ryd( 3d) 0.00686 1.79791 192 O 8 dxy Ryd( 4d) 0.00009 6.97888 193 O 8 dxz Ryd( 3d) 0.00023 1.47799 194 O 8 dxz Ryd( 4d) 0.00000 6.73086 195 O 8 dyz Ryd( 3d) 0.00620 1.60255 196 O 8 dyz Ryd( 4d) 0.00004 6.86762 197 O 8 dx2y2 Ryd( 3d) 0.00722 2.00385 198 O 8 dx2y2 Ryd( 4d) 0.00003 6.97908 199 O 8 dz2 Ryd( 3d) 0.00244 1.70364 200 O 8 dz2 Ryd( 4d) 0.00001 6.84909 201 H 9 S Val( 1S) 0.81136 -0.00292 202 H 9 S Ryd( 2S) 0.00027 0.72745 203 H 9 S Ryd( 3S) 0.00011 1.97365 204 H 9 px Ryd( 2p) 0.00033 2.49645 205 H 9 py Ryd( 2p) 0.00028 2.11735 206 H 9 pz Ryd( 2p) 0.00010 1.79538 207 H 10 S Val( 1S) 0.80979 -0.00067 208 H 10 S Ryd( 2S) 0.00072 0.72868 209 H 10 S Ryd( 3S) 0.00011 2.02217 210 H 10 px Ryd( 2p) 0.00016 1.86517 211 H 10 py Ryd( 2p) 0.00022 2.17689 212 H 10 pz Ryd( 2p) 0.00038 2.44433 213 H 11 S Val( 1S) 0.80979 -0.00067 214 H 11 S Ryd( 2S) 0.00072 0.72868 215 H 11 S Ryd( 3S) 0.00011 2.02217 216 H 11 px Ryd( 2p) 0.00016 1.86517 217 H 11 py Ryd( 2p) 0.00022 2.17689 218 H 11 pz Ryd( 2p) 0.00038 2.44433 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom C 3 Population inversion found on atom Br 5 Population inversion found on atom O 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20926 1.99925 4.19623 0.01379 6.20926 O 2 -0.56298 1.99972 6.53886 0.02440 8.56298 C 3 0.79950 1.99937 3.16002 0.04111 5.20050 C 4 -0.52711 1.99902 4.50289 0.02520 6.52711 Br 5 0.03832 27.99931 6.94766 0.01471 34.96168 H 6 0.23793 0.00000 0.75987 0.00220 0.76207 H 7 0.23793 0.00000 0.75987 0.00220 0.76207 O 8 -0.57912 1.99973 6.55044 0.02895 8.57912 H 9 0.18754 0.00000 0.81136 0.00110 0.81246 H 10 0.18862 0.00000 0.80979 0.00159 0.81138 H 11 0.18862 0.00000 0.80979 0.00159 0.81138 ======================================================================= * Total * -0.00000 37.99640 35.84676 0.15684 74.00000 Natural Population -------------------------------------------------------- Core 37.99640 ( 99.9905% of 38) Valence 35.84676 ( 99.5743% of 36) Natural Minimal Basis 73.84316 ( 99.7881% of 74) Natural Rydberg Basis 0.15684 ( 0.2119% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.10)4p( 0.01) O 2 [core]2S( 1.63)2p( 4.91)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.77)2p( 2.39)4p( 0.03)4d( 0.01) C 4 [core]2S( 1.15)2p( 3.35)3p( 0.01)3d( 0.01) Br 5 [core]4S( 1.89)4p( 5.06)4d( 0.01)6p( 0.01) H 6 1S( 0.76) H 7 1S( 0.76) O 8 [core]2S( 1.70)2p( 4.85)3d( 0.02) H 9 1S( 0.81) H 10 1S( 0.81) H 11 1S( 0.81) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 73.12442 0.87558 19 12 0 6 3 2 0.17 2(2) 1.90 72.25661 1.74339 19 13 0 5 2 2 1.03 3(3) 1.90 72.75771 1.24229 19 12 0 6 3 2 0.17 4(4) 1.90 72.25661 1.74339 19 13 0 5 2 2 1.03 5(5) 1.90 72.75771 1.24229 19 12 0 6 3 2 0.17 6(6) 1.90 72.25661 1.74339 19 13 0 5 2 2 1.03 7(7) 1.90 72.75771 1.24229 19 12 0 6 3 2 0.17 8(8) 1.90 72.25661 1.74339 19 13 0 5 2 2 1.03 9(9) 1.90 72.75771 1.24229 19 12 0 6 3 2 0.17 10(1) 1.80 72.86689 1.13311 19 12 0 6 2 3 0.17 11(2) 1.80 72.85602 1.14398 19 12 0 6 1 2 0.77 12(3) 1.80 72.86689 1.13311 19 12 0 6 2 3 0.17 13(1) 1.70 73.40364 0.59636 19 11 0 7 0 2 0.17 14(2) 1.70 73.40364 0.59636 19 11 0 7 0 2 0.17 15(1) 1.60 73.40364 0.59636 19 11 0 7 0 2 0.17 16(2) 1.60 73.40364 0.59636 19 11 0 7 0 2 0.17 17(1) 1.50 73.40364 0.59636 19 11 0 7 0 2 0.17 18(2) 1.50 73.40364 0.59636 19 11 0 7 0 2 0.17 19(1) 1.70 73.40364 0.59636 19 11 0 7 0 2 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 37.99638 ( 99.990% of 38) Valence Lewis 35.40726 ( 98.353% of 36) ================== ============================ Total Lewis 73.40364 ( 99.194% of 74) ----------------------------------------------------- Valence non-Lewis 0.51517 ( 0.696% of 74) Rydberg non-Lewis 0.08119 ( 0.110% of 74) ================== ============================ Total non-Lewis 0.59636 ( 0.806% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98926) BD ( 1) C 1 - O 2 ( 30.51%) 0.5523* C 1 s( 20.86%)p 3.79( 78.99%)d 0.01( 0.15%) 0.0001 0.4546 -0.0438 0.0009 -0.0007 -0.7206 -0.0239 -0.0123 0.0055 0.5169 0.0519 -0.0004 -0.0011 -0.0000 0.0000 -0.0000 0.0000 -0.0310 0.0055 -0.0000 -0.0000 0.0000 0.0000 0.0074 -0.0031 -0.0209 0.0006 ( 69.49%) 0.8336* O 2 s( 28.02%)p 2.56( 71.76%)d 0.01( 0.22%) -0.0001 0.5289 -0.0207 -0.0012 -0.0000 0.6712 -0.0234 -0.0114 0.0003 -0.5159 -0.0112 0.0099 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0354 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0005 -0.0276 0.0009 2. (1.99273) BD ( 1) C 1 - H 9 ( 59.52%) 0.7715* C 1 s( 25.87%)p 2.86( 74.07%)d 0.00( 0.06%) -0.0001 0.5086 0.0002 0.0038 0.0002 0.6893 -0.0079 -0.0026 0.0001 0.5151 -0.0090 -0.0021 0.0009 -0.0000 0.0000 0.0000 -0.0000 0.0215 -0.0028 0.0000 0.0000 0.0000 -0.0000 0.0052 0.0032 -0.0087 0.0052 ( 40.48%) 0.6362* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0001 0.0002 -0.0193 -0.0135 0.0000 3. (1.99488) BD ( 1) C 1 - H 10 ( 59.77%) 0.7731* C 1 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.06%) 0.0000 0.5168 0.0107 -0.0022 0.0000 -0.0212 0.0117 -0.0037 0.0003 -0.4816 -0.0029 -0.0012 0.0012 0.7068 -0.0086 -0.0010 0.0023 0.0037 0.0001 0.0004 0.0036 -0.0181 0.0037 -0.0073 -0.0001 0.0129 -0.0030 ( 40.23%) 0.6343* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0002 0.0003 0.0140 -0.0178 4. (1.99488) BD ( 1) C 1 - H 11 ( 59.77%) 0.7731* C 1 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.06%) 0.0000 0.5168 0.0107 -0.0022 0.0000 -0.0212 0.0117 -0.0037 0.0003 -0.4816 -0.0029 -0.0012 0.0012 -0.7068 0.0086 0.0010 -0.0023 0.0037 0.0001 -0.0004 -0.0036 0.0181 -0.0037 -0.0073 -0.0001 0.0129 -0.0030 ( 40.23%) 0.6343* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0002 0.0003 0.0140 0.0178 5. (1.99157) BD ( 1) O 2 - C 3 ( 68.89%) 0.8300* O 2 s( 32.56%)p 2.06( 67.16%)d 0.01( 0.28%) 0.0000 -0.5706 0.0048 0.0064 0.0001 0.7314 -0.0156 -0.0100 -0.0008 0.3691 -0.0010 0.0030 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0426 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.0013 0.0282 0.0007 ( 31.11%) 0.5578* C 3 s( 27.95%)p 2.57( 71.90%)d 0.01( 0.15%) 0.0001 -0.5286 -0.0084 -0.0019 -0.0007 -0.7921 0.0256 0.0071 -0.0024 -0.3000 0.0276 0.0040 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0275 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0208 0.0039 0.0147 -0.0062 6. (1.98262) BD ( 1) C 3 - C 4 ( 48.51%) 0.6965* C 3 s( 37.25%)p 1.68( 62.70%)d 0.00( 0.05%) -0.0002 0.6101 0.0169 0.0014 0.0004 -0.6015 -0.0126 0.0117 -0.0058 0.5144 0.0104 -0.0123 0.0063 0.0000 0.0000 0.0000 0.0000 -0.0194 0.0040 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0041 -0.0013 0.0070 ( 51.49%) 0.7176* C 4 s( 28.92%)p 2.45( 70.87%)d 0.01( 0.21%) 0.0003 0.5377 -0.0037 0.0087 0.0007 0.5518 -0.0123 -0.0041 -0.0013 -0.6356 0.0032 -0.0002 -0.0017 -0.0000 0.0000 0.0000 -0.0000 -0.0399 -0.0043 -0.0000 -0.0000 -0.0000 -0.0000 -0.0022 0.0005 -0.0215 -0.0022 7. (1.99749) BD ( 1) C 3 - O 8 ( 34.83%) 0.5902* C 3 s( 34.79%)p 1.87( 65.10%)d 0.00( 0.10%) 0.0000 0.5889 -0.0326 -0.0041 -0.0026 -0.0870 0.0128 -0.0005 0.0028 -0.7998 0.0594 0.0060 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0058 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0069 -0.0128 0.0060 ( 65.17%) 0.8073* O 8 s( 41.83%)p 1.38( 57.61%)d 0.01( 0.56%) 0.0000 0.6467 -0.0116 -0.0040 -0.0002 0.1077 -0.0026 -0.0015 0.0000 0.7512 -0.0138 0.0020 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0206 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0620 -0.0040 -0.0365 -0.0023 8. (1.99099) BD ( 2) C 3 - O 8 ( 30.76%) 0.5546* C 3 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0304 0.0141 -0.0169 0.0000 0.0000 -0.0030 0.0025 -0.0413 -0.0054 0.0000 0.0000 0.0000 0.0000 ( 69.24%) 0.8321* O 8 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0098 0.0035 -0.0025 0.0000 0.0000 0.0108 -0.0001 0.0640 0.0008 0.0000 0.0000 0.0000 0.0000 9. (1.98709) BD ( 1) C 4 -Br 5 ( 49.65%) 0.7046* C 4 s( 19.59%)p 4.08( 80.02%)d 0.02( 0.39%) -0.0000 -0.4418 0.0271 0.0031 0.0007 0.8249 -0.0018 -0.0298 -0.0054 0.3443 0.0150 -0.0077 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0428 0.0055 -0.0000 -0.0000 -0.0000 -0.0000 -0.0306 0.0034 0.0331 -0.0042 ( 50.35%) 0.7096*Br 5 s( 11.43%)p 7.72( 88.23%)d 0.03( 0.34%) -0.0000 -0.0000 -0.0001 -0.3348 0.0463 -0.0023 0.0002 0.0000 -0.0000 -0.0000 -0.0001 -0.8757 0.0483 -0.0056 -0.0015 -0.0002 0.0000 -0.0000 -0.0000 -0.3353 0.0239 -0.0038 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0334 -0.0017 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0385 -0.0012 -0.0009 0.0000 0.0289 0.0011 0.0008 10. (1.97631) BD ( 1) C 4 - H 6 ( 62.02%) 0.7876* C 4 s( 25.77%)p 2.88( 74.12%)d 0.00( 0.11%) -0.0001 0.5075 0.0127 -0.0015 -0.0001 0.0674 0.0051 -0.0023 0.0006 0.4870 -0.0083 0.0091 -0.0004 0.7065 0.0044 0.0092 0.0034 -0.0005 0.0031 0.0091 0.0011 0.0245 0.0079 -0.0032 -0.0044 0.0178 0.0050 ( 37.98%) 0.6162* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0030 -0.0000 0.0002 -0.0083 -0.0140 11. (1.97631) BD ( 1) C 4 - H 7 ( 62.02%) 0.7876* C 4 s( 25.77%)p 2.88( 74.12%)d 0.00( 0.11%) -0.0001 0.5075 0.0127 -0.0015 -0.0001 0.0674 0.0051 -0.0023 0.0006 0.4870 -0.0083 0.0091 -0.0004 -0.7065 -0.0044 -0.0092 -0.0034 -0.0005 0.0031 -0.0091 -0.0011 -0.0245 -0.0079 -0.0032 -0.0044 0.0178 0.0050 ( 37.98%) 0.6162* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0030 -0.0000 0.0002 -0.0083 0.0140 12. (1.99924) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -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. (1.99972) CR ( 1) O 2 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 14. (1.99937) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 15. (1.99902) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 16. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 2)Br 5 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 18. (1.99984) CR ( 3)Br 5 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4)Br 5 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 20. (1.99993) CR ( 5)Br 5 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 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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. (2.00000) CR ( 6)Br 5 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 22. (1.99998) CR ( 7)Br 5 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 23. (2.00000) CR ( 8)Br 5 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 24. (1.99999) CR ( 9)Br 5 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 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99986) CR (10)Br 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0002 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 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 26. (1.99995) CR (11)Br 5 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 0.0002 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 27. (1.99999) CR (12)Br 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 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 28. (1.99986) CR (13)Br 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 29. (1.99991) CR (14)Br 5 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 30. (1.99973) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.96323) LP ( 1) O 2 s( 39.40%)p 1.53( 60.46%)d 0.00( 0.13%) -0.0002 0.6275 0.0145 0.0068 0.0001 0.0995 0.0011 0.0052 0.0013 0.7711 0.0098 0.0029 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0126 0.0007 0.0000 0.0000 0.0000 0.0000 0.0306 -0.0021 0.0157 -0.0005 32. (1.79893) LP ( 2) O 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0085 0.0111 0.0003 0.0000 0.0000 -0.0163 0.0003 -0.0376 0.0010 0.0000 0.0000 0.0000 0.0000 33. (1.99804) LP ( 1)Br 5 s( 88.51%)p 0.13( 11.49%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0001 0.9407 0.0080 -0.0005 0.0001 0.0000 -0.0000 -0.0000 -0.0001 -0.2937 0.0107 -0.0026 0.0014 -0.0002 -0.0000 0.0000 -0.0000 -0.1690 0.0047 -0.0010 0.0005 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0015 -0.0012 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0010 -0.0010 -0.0003 0.0000 0.0024 0.0001 0.0002 34. (1.98033) LP ( 2)Br 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.9998 0.0168 -0.0024 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0071 0.0016 -0.0003 -0.0001 0.0040 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.97296) LP ( 3)Br 5 s( 0.25%)p99.99( 99.73%)d 0.06( 0.01%) 0.0000 0.0000 -0.0001 0.0499 0.0047 0.0041 -0.0007 -0.0000 -0.0000 0.0000 -0.0001 -0.3731 -0.0035 0.0010 0.0007 0.0000 0.0000 0.0000 -0.0001 0.9263 0.0121 -0.0015 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0016 0.0043 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0102 0.0013 0.0003 0.0000 -0.0028 0.0020 0.0001 36. (1.97866) LP ( 1) O 8 s( 58.12%)p 0.72( 41.77%)d 0.00( 0.11%) -0.0005 0.7623 0.0061 0.0026 0.0001 -0.0961 0.0007 -0.0002 -0.0007 -0.6391 0.0014 -0.0017 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0001 0.0000 0.0000 0.0000 0.0000 0.0262 0.0004 0.0182 0.0005 37. (1.84097) LP ( 2) O 8 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0001 0.0034 0.0045 -0.0013 -0.0000 0.9876 0.0117 -0.0046 0.0004 -0.1445 -0.0044 -0.0002 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0569 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0181 -0.0006 -0.0004 -0.0000 38. (0.00329) RY*( 1) C 1 s( 21.60%)p 2.99( 64.56%)d 0.64( 13.83%) -0.0000 0.0053 0.4503 0.1147 -0.0040 -0.0223 0.7917 0.0605 -0.0142 0.0414 0.0561 -0.0896 -0.0407 -0.0000 0.0000 -0.0000 -0.0000 0.0285 0.0299 -0.0000 -0.0000 0.0000 0.0000 -0.3240 -0.1611 0.0433 -0.0620 39. (0.00164) RY*( 2) C 1 s( 5.78%)p15.93( 92.03%)d 0.38( 2.19%) -0.0000 0.0184 0.2366 -0.0179 -0.0339 -0.0481 -0.0102 0.1078 0.1321 0.0300 -0.9258 0.0950 -0.1475 -0.0000 0.0000 -0.0000 -0.0000 -0.0117 -0.0282 -0.0000 -0.0000 0.0000 0.0000 0.1052 0.0731 0.0353 0.0578 40. (0.00110) RY*( 3) C 1 s( 0.00%)p 1.00( 24.11%)d 3.15( 75.89%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0192 -0.3523 0.3142 0.1337 -0.0000 -0.0000 0.6332 0.3229 -0.5036 0.0063 0.0000 0.0000 -0.0000 0.0000 41. (0.00049) RY*( 4) C 1 s( 6.08%)p 8.62( 52.42%)d 6.82( 41.50%) 0.0000 -0.0010 0.0805 0.2328 0.0110 0.0059 -0.3879 -0.0272 -0.0441 0.0013 -0.0945 -0.5905 -0.1157 -0.0000 0.0000 0.0000 -0.0000 -0.2856 -0.0365 0.0000 0.0000 0.0000 -0.0000 -0.5537 -0.1114 0.1142 0.0021 42. (0.00034) RY*( 5) C 1 s( 42.48%)p 0.71( 29.95%)d 0.65( 27.57%) 0.0000 -0.0026 0.4946 -0.4244 0.0010 0.0130 -0.1318 -0.3836 0.2232 0.0057 0.1983 0.1422 -0.1593 -0.0000 0.0000 -0.0000 -0.0000 -0.4290 -0.1391 -0.0000 -0.0000 0.0000 -0.0000 0.1088 -0.0469 0.1619 0.1792 43. (0.00009) RY*( 6) C 1 s( 0.00%)p 1.00( 47.89%)d 1.09( 52.11%) 44. (0.00003) RY*( 7) C 1 s( 4.86%)p 7.61( 36.99%)d11.97( 58.15%) 45. (0.00003) RY*( 8) C 1 s( 0.00%)p 1.00( 40.60%)d 1.46( 59.40%) 46. (0.00002) RY*( 9) C 1 s( 12.20%)p 5.70( 69.53%)d 1.50( 18.27%) 47. (0.00000) RY*(10) C 1 s( 1.02%)p95.59( 97.50%)d 1.45( 1.48%) 48. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 92.54%)d 0.08( 7.46%) 49. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 91.97%)d 0.09( 8.03%) 50. (0.00000) RY*(13) C 1 s( 26.53%)p 0.54( 14.46%)d 2.22( 59.01%) 51. (0.00000) RY*(14) C 1 s( 1.35%)p 0.59( 0.79%)d72.33( 97.85%) 52. (0.00000) RY*(15) C 1 s( 61.26%)p 0.55( 33.94%)d 0.08( 4.80%) 53. (0.00000) RY*(16) C 1 s( 97.43%)p 0.01( 0.89%)d 0.02( 1.68%) 54. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 2.05%)d47.80( 97.95%) 55. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 56. (0.00000) RY*(19) C 1 s( 11.56%)p 3.04( 35.09%)d 4.62( 53.35%) 57. (0.00000) RY*(20) C 1 s( 4.96%)p11.04( 54.76%)d 8.12( 40.27%) 58. (0.00000) RY*(21) C 1 s( 2.12%)p 6.11( 12.94%)d40.11( 84.94%) 59. (0.00000) RY*(22) C 1 s( 0.61%)p 7.51( 4.56%)d99.99( 94.83%) 60. (0.00279) RY*( 1) O 2 s( 19.50%)p 3.85( 74.99%)d 0.28( 5.51%) -0.0000 0.0065 0.3961 -0.1952 0.0009 0.0041 -0.1663 -0.1322 0.0666 -0.0181 0.8245 -0.1349 0.0451 0.0000 0.0000 0.0000 0.0000 0.0232 0.0217 0.0000 0.0000 0.0000 0.0000 -0.1328 -0.1420 0.1270 0.0114 61. (0.00275) RY*( 2) O 2 s( 0.00%)p 1.00( 96.32%)d 0.04( 3.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.9781 -0.0799 0.0066 0.0000 0.0000 -0.0761 -0.0277 0.1690 0.0409 0.0000 0.0000 0.0000 0.0000 62. (0.00135) RY*( 3) O 2 s( 11.51%)p 6.01( 69.22%)d 1.67( 19.27%) -0.0000 0.0114 -0.1933 0.2785 0.0058 0.0104 0.7692 -0.1417 -0.1294 0.0032 0.2387 0.0217 -0.0786 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0370 0.0000 0.0000 0.0000 0.0000 -0.4263 0.0585 0.0756 -0.0206 63. (0.00050) RY*( 4) O 2 s( 36.14%)p 1.42( 51.37%)d 0.35( 12.48%) -0.0000 -0.0039 -0.3834 0.4630 -0.0030 0.0017 -0.4063 0.4349 -0.1112 0.0115 0.3352 0.1354 -0.1277 -0.0000 -0.0000 -0.0000 -0.0000 0.2097 0.1379 -0.0000 -0.0000 -0.0000 -0.0000 -0.1403 0.1630 -0.1244 -0.0104 64. (0.00030) RY*( 5) O 2 s( 54.61%)p 0.62( 33.69%)d 0.21( 11.69%) 0.0000 -0.0047 0.5357 0.5088 -0.0173 -0.0076 0.0373 -0.0577 -0.1368 -0.0226 0.0043 0.5397 -0.1471 0.0000 0.0000 0.0000 0.0000 -0.1537 -0.1384 0.0000 0.0000 0.0000 0.0000 0.2484 -0.0981 -0.0274 -0.0458 65. (0.00019) RY*( 6) O 2 s( 0.00%)p 1.00( 35.84%)d 1.79( 64.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 -0.0414 0.5932 -0.0697 0.0000 0.0000 -0.4606 0.4567 0.4341 -0.1798 0.0000 0.0000 0.0000 0.0000 66. (0.00011) RY*( 7) O 2 s( 4.79%)p 4.60( 22.07%)d15.26( 73.13%) -0.0000 -0.0035 0.2065 -0.0677 -0.0261 0.0572 0.2421 0.1413 0.2910 0.0006 -0.0042 0.1545 0.1739 0.0000 0.0000 0.0000 0.0000 0.8127 -0.1070 0.0000 0.0000 0.0000 0.0000 0.1193 0.1804 -0.1121 -0.0001 67. (0.00011) RY*( 8) O 2 s( 12.61%)p 2.49( 31.37%)d 4.44( 56.01%) -0.0000 -0.0147 -0.2477 0.2535 -0.0158 0.0140 0.2559 0.1389 0.1603 -0.0199 0.2505 -0.3160 0.2001 0.0000 0.0000 0.0000 0.0000 -0.1101 -0.0683 0.0000 0.0000 0.0000 0.0000 0.6757 -0.2857 -0.0622 0.0357 68. (0.00007) RY*( 9) O 2 s( 0.00%)p 1.00( 26.62%)d 2.76( 73.38%) 69. (0.00005) RY*(10) O 2 s( 20.83%)p 2.13( 44.32%)d 1.67( 34.85%) 70. (0.00002) RY*(11) O 2 s( 2.25%)p 3.20( 7.21%)d40.17( 90.54%) 71. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00( 99.28%)d 0.01( 0.72%) 72. (0.00001) RY*(13) O 2 s( 16.60%)p 4.29( 71.23%)d 0.73( 12.17%) 73. (0.00000) RY*(14) O 2 s( 16.53%)p 0.78( 12.93%)d 4.27( 70.54%) 74. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 35.88%)d 1.79( 64.12%) 75. (0.00001) RY*(16) O 2 s( 1.18%)p78.98( 92.87%)d 5.07( 5.96%) 76. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 5.26%)d18.02( 94.74%) 77. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 78. (0.00001) RY*(19) O 2 s( 2.16%)p38.90( 83.99%)d 6.42( 13.85%) 79. (0.00000) RY*(20) O 2 s( 0.54%)p 9.39( 5.04%)d99.99( 94.43%) 80. (0.00000) RY*(21) O 2 s( 99.88%)p 0.00( 0.03%)d 0.00( 0.09%) 81. (0.00000) RY*(22) O 2 s( 0.87%)p 0.34( 0.30%)d99.99( 98.83%) 82. (0.01983) RY*( 1) C 3 s( 8.11%)p11.27( 91.43%)d 0.06( 0.46%) -0.0000 0.0210 0.2839 -0.0054 -0.0029 -0.0370 -0.3315 -0.0392 -0.0123 -0.0638 -0.8914 0.0440 -0.0274 -0.0000 -0.0000 -0.0000 -0.0000 0.0449 0.0104 -0.0000 -0.0000 -0.0000 -0.0000 0.0215 -0.0351 -0.0163 -0.0220 83. (0.00588) RY*( 2) C 3 s( 4.32%)p17.53( 75.70%)d 4.63( 19.98%) 0.0000 0.0204 0.2039 -0.0260 -0.0227 0.0219 0.8070 0.1632 0.0467 0.0032 -0.2653 0.0747 -0.0225 0.0000 0.0000 0.0000 0.0000 -0.3740 0.0322 0.0000 0.0000 0.0000 0.0000 -0.2362 0.0168 0.0486 0.0220 84. (0.00245) RY*( 3) C 3 s( 12.32%)p 1.36( 16.80%)d 5.75( 70.88%) 0.0000 0.0009 0.3467 -0.0524 -0.0158 -0.0254 0.3492 -0.1493 -0.0188 0.0047 0.0390 0.1446 -0.0189 0.0000 0.0000 0.0000 0.0000 0.8372 -0.0412 0.0000 0.0000 0.0000 0.0000 0.0559 0.0190 -0.0496 0.0163 85. (0.00229) RY*( 4) C 3 s( 0.00%)p 1.00( 8.26%)d11.10( 91.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0251 0.2134 0.1905 -0.0114 0.0000 0.0000 0.5386 0.0509 0.7784 0.1369 0.0000 0.0000 0.0000 0.0000 86. (0.00177) RY*( 5) C 3 s( 13.51%)p 3.19( 43.10%)d 3.21( 43.39%) 0.0000 -0.0045 -0.1422 0.3387 -0.0113 0.0055 -0.1438 -0.0745 0.1125 0.0235 0.0101 0.5819 0.2298 0.0000 0.0000 0.0000 0.0000 0.0785 -0.0137 0.0000 0.0000 0.0000 0.0000 -0.6088 -0.0183 0.1430 0.1901 87. (0.00152) RY*( 6) C 3 s( 0.00%)p 1.00( 73.52%)d 0.36( 26.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0369 -0.7409 0.3308 0.2747 0.0000 0.0000 -0.3581 -0.0244 0.3637 0.0609 0.0000 0.0000 0.0000 0.0000 88. (0.00044) RY*( 7) C 3 s( 62.81%)p 0.45( 28.20%)d 0.14( 8.99%) -0.0000 -0.0063 0.7893 0.0651 -0.0291 0.0164 -0.2365 -0.0139 0.3371 -0.0192 0.3144 -0.1099 -0.0255 0.0000 0.0000 0.0000 0.0000 -0.1977 0.0692 0.0000 0.0000 0.0000 0.0000 -0.0939 -0.0104 0.1615 0.1049 89. (0.00032) RY*( 8) C 3 s( 11.42%)p 6.71( 76.70%)d 1.04( 11.88%) -0.0000 -0.0058 -0.0790 0.3140 -0.0967 0.0003 -0.0457 0.8155 0.1386 -0.0041 -0.0489 -0.2183 -0.1750 0.0000 0.0000 0.0000 0.0000 0.2514 -0.0620 0.0000 0.0000 0.0000 0.0000 -0.0311 0.0234 0.0503 0.2184 90. (0.00015) RY*( 9) C 3 s( 0.00%)p 1.00( 38.33%)d 1.61( 61.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.2121 0.5813 -0.0045 0.0000 0.0000 0.4887 0.4099 -0.4140 -0.1960 0.0000 0.0000 0.0000 0.0000 91. (0.00015) RY*(10) C 3 s( 19.08%)p 2.26( 43.15%)d 1.98( 37.78%) 0.0000 0.0080 -0.2303 0.1435 0.3422 -0.0051 0.1179 -0.2875 0.3808 -0.0000 -0.1145 -0.4074 -0.1039 0.0000 0.0000 0.0000 0.0000 0.1398 0.1783 0.0000 0.0000 0.0000 0.0000 -0.0958 -0.3855 0.4099 0.0257 92. (0.00006) RY*(11) C 3 s( 37.43%)p 0.96( 35.78%)d 0.72( 26.79%) 93. (0.00002) RY*(12) C 3 s( 19.65%)p 2.26( 44.44%)d 1.83( 35.90%) 94. (0.00003) RY*(13) C 3 s( 17.48%)p 0.71( 12.45%)d 4.01( 70.07%) 95. (0.00000) RY*(14) C 3 s( 14.65%)p 0.97( 14.14%)d 4.86( 71.21%) 96. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 74.18%)d 0.35( 25.82%) 97. (0.00001) RY*(16) C 3 s( 0.00%)p 1.00( 6.63%)d14.08( 93.37%) 98. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 98.67%)d 0.01( 1.33%) 99. (0.00001) RY*(18) C 3 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 100. (0.00001) RY*(19) C 3 s( 0.64%)p99.99( 98.49%)d 1.37( 0.88%) 101. (0.00001) RY*(20) C 3 s( 6.98%)p 2.01( 14.05%)d11.32( 78.97%) 102. (0.00000) RY*(21) C 3 s( 49.83%)p 0.10( 5.05%)d 0.91( 45.12%) 103. (0.00000) RY*(22) C 3 s( 21.78%)p 0.04( 0.80%)d 3.55( 77.42%) 104. (0.00482) RY*( 1) C 4 s( 3.48%)p21.70( 75.57%)d 6.02( 20.95%) 0.0000 0.0010 0.0344 0.1834 -0.0035 -0.0353 -0.8492 -0.1123 -0.0018 0.0151 0.1052 -0.0966 -0.0090 -0.0000 0.0000 0.0000 0.0000 -0.4254 0.0267 -0.0000 -0.0000 -0.0000 -0.0000 0.1445 0.0341 0.0416 -0.0636 105. (0.00288) RY*( 2) C 4 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 0.0000 0.0000 -0.0000 0.0000 -0.0181 -0.4810 0.1503 0.0380 -0.0000 0.0000 0.8221 -0.1027 0.2394 0.0227 0.0000 -0.0000 0.0000 -0.0000 106. (0.00284) RY*( 3) C 4 s( 1.49%)p50.74( 75.54%)d15.43( 22.97%) 0.0000 0.0068 -0.0481 0.1119 -0.0015 -0.0179 0.3440 -0.1226 -0.0056 0.0104 0.7873 -0.0402 0.0059 0.0000 0.0000 0.0000 0.0000 -0.3058 -0.0315 0.0000 0.0000 0.0000 0.0000 0.3437 -0.1149 -0.0622 0.0066 107. (0.00139) RY*( 4) C 4 s( 3.02%)p11.07( 33.44%)d21.04( 63.54%) -0.0000 0.0153 0.0399 0.1683 0.0079 -0.0267 -0.1042 -0.3907 0.1065 -0.0138 0.3921 0.0618 0.0324 0.0000 0.0000 0.0000 -0.0000 0.2129 -0.0710 0.0000 0.0000 0.0000 0.0000 -0.7579 0.0821 0.0436 0.0442 108. (0.00082) RY*( 5) C 4 s( 24.95%)p 2.60( 64.95%)d 0.40( 10.10%) -0.0000 -0.0071 0.1432 0.4777 -0.0276 0.0250 -0.1198 0.6699 -0.1360 0.0114 0.2244 0.3135 -0.1360 0.0000 -0.0000 -0.0000 -0.0000 0.2482 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0293 0.0999 -0.1689 -0.0053 109. (0.00041) RY*( 6) C 4 s( 74.35%)p 0.33( 24.22%)d 0.02( 1.43%) 0.0000 -0.0004 -0.3580 0.7841 0.0217 -0.0015 0.2056 -0.2200 -0.0661 0.0072 -0.2999 -0.2389 -0.0100 0.0000 0.0000 0.0000 0.0000 -0.0325 -0.0539 0.0000 0.0000 0.0000 0.0000 0.0578 0.0292 0.0730 -0.0291 110. (0.00029) RY*( 7) C 4 s( 0.00%)p 1.00( 31.89%)d 2.14( 68.11%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0308 0.4205 -0.1772 0.3313 0.0000 -0.0000 0.0106 -0.2130 0.7470 0.2784 0.0000 -0.0000 0.0000 -0.0000 111. (0.00023) RY*( 8) C 4 s( 0.00%)p 1.00( 79.54%)d 0.26( 20.46%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0074 -0.5881 -0.5005 0.4461 -0.0000 0.0000 -0.2479 0.3092 0.0258 0.2164 -0.0000 -0.0000 0.0000 0.0000 112. (0.00013) RY*( 9) C 4 s( 0.67%)p65.58( 43.65%)d83.67( 55.68%) 0.0000 -0.0082 -0.0569 0.0082 0.0574 0.0297 -0.1147 -0.3213 0.3748 0.0250 -0.0422 0.1346 -0.3978 0.0000 0.0000 0.0000 0.0000 0.2866 -0.0881 0.0000 0.0000 0.0000 0.0000 0.2768 0.0745 -0.5953 0.1743 113. (0.00008) RY*(10) C 4 s( 43.33%)p 0.56( 24.12%)d 0.75( 32.55%) 114. (0.00003) RY*(11) C 4 s( 3.51%)p20.71( 72.65%)d 6.80( 23.84%) 115. (0.00001) RY*(12) C 4 s( 41.06%)p 0.45( 18.35%)d 0.99( 40.59%) 116. (0.00001) RY*(13) C 4 s( 3.15%)p24.81( 78.07%)d 5.97( 18.78%) 117. (0.00000) RY*(14) C 4 s( 0.57%)p 1.98( 1.13%)d99.99( 98.29%) 118. (0.00000) RY*(15) C 4 s( 2.63%)p29.33( 77.13%)d 7.70( 20.24%) 119. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 8.48%)d10.79( 91.52%) 120. (0.00000) RY*(17) C 4 s( 96.88%)p 0.03( 2.87%)d 0.00( 0.24%) 121. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 6.32%)d14.83( 93.68%) 122. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 77.10%)d 0.30( 22.90%) 123. (0.00001) RY*(20) C 4 s( 0.78%)p 3.36( 2.61%)d99.99( 96.62%) 124. (0.00001) RY*(21) C 4 s( 0.00%)p 1.00( 71.24%)d 0.40( 28.76%) 125. (0.00000) RY*(22) C 4 s( 0.09%)p69.41( 6.43%)d99.99( 93.48%) 126. (0.00165) RY*( 1)Br 5 s( 0.00%)p 1.00( 45.19%)d 1.21( 54.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0040 0.6297 0.2346 0.0132 0.0116 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.6056 -0.0788 0.0273 -0.0000 -0.4088 0.0850 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 127. (0.00135) RY*( 2)Br 5 s( 3.24%)p16.56( 53.72%)d13.26( 43.04%) -0.0000 0.0000 -0.0000 0.0017 0.1070 0.1447 0.0073 0.0007 0.0000 0.0000 0.0000 0.0062 0.2683 -0.0185 -0.0443 0.0055 -0.0004 0.0000 -0.0000 0.0037 -0.6048 -0.3115 -0.0035 -0.0035 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.4584 0.0646 -0.0205 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.4615 -0.0354 0.0124 -0.0000 0.0151 -0.0303 0.0088 128. (0.00063) RY*( 3)Br 5 s( 14.55%)p 1.11( 16.21%)d 4.76( 69.24%) -0.0000 0.0000 -0.0000 0.0138 0.3792 -0.0069 -0.0381 0.0000 0.0004 0.0000 0.0000 0.0555 0.3269 0.1963 -0.0623 0.0007 0.0015 0.0000 -0.0000 0.0166 -0.0503 0.0794 0.0247 -0.0057 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6433 0.1951 0.0327 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.3517 0.0308 0.0204 -0.0000 -0.2435 0.2345 0.0105 129. (0.00038) RY*( 4)Br 5 s( 48.13%)p 0.60( 28.80%)d 0.48( 23.07%) 0.0000 -0.0000 0.0000 -0.0049 0.0911 0.6875 0.0190 0.0014 0.0002 -0.0000 -0.0000 -0.0233 -0.4268 -0.2978 -0.0491 0.0018 0.0000 -0.0000 0.0000 -0.0153 -0.0374 -0.1118 -0.0042 0.0040 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0775 0.2091 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0519 0.2094 -0.0259 0.0000 -0.3631 0.0330 0.0284 130. (0.00014) RY*( 5)Br 5 s( 0.00%)p 1.00( 20.92%)d 3.78( 79.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0057 -0.2093 0.3408 -0.2219 -0.0017 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5366 0.2513 -0.0385 0.0000 0.5260 -0.4018 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 131. (0.00013) RY*( 6)Br 5 s( 7.46%)p 8.38( 62.50%)d 4.03( 30.04%) -0.0000 0.0000 -0.0000 0.0065 0.1560 0.2157 0.0610 -0.0002 -0.0010 0.0000 0.0000 0.0302 0.2040 -0.3873 -0.0998 0.0019 -0.0018 0.0000 -0.0000 0.0113 0.0426 0.6414 -0.0872 -0.0388 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0583 -0.2773 -0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2241 0.2748 -0.0251 -0.0000 0.2842 -0.1128 -0.0030 132. (0.00007) RY*( 7)Br 5 s( 11.29%)p 5.55( 62.71%)d 2.30( 26.00%) 133. (0.00005) RY*( 8)Br 5 s( 0.00%)p 1.00( 50.84%)d 0.97( 49.16%) 134. (0.00003) RY*( 9)Br 5 s( 19.48%)p 3.51( 68.44%)d 0.62( 12.07%) 135. (0.00001) RY*(10)Br 5 s( 9.67%)p 4.09( 39.50%)d 5.26( 50.83%) 136. (0.00000) RY*(11)Br 5 s( 97.08%)p 0.03( 2.54%)d 0.00( 0.38%) 137. (0.00000) RY*(12)Br 5 s( 99.89%)p 0.00( 0.10%)d 0.00( 0.01%) 138. (0.00000) RY*(13)Br 5 s( 0.57%)p99.99( 98.95%)d 0.85( 0.48%) 139. (0.00000) RY*(14)Br 5 s( 0.02%)p99.99( 99.82%)d 7.09( 0.15%) 140. (0.00000) RY*(15)Br 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 141. (0.00000) RY*(16)Br 5 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 142. (0.00000) RY*(17)Br 5 s( 0.00%)p 1.00( 79.45%)d 0.26( 20.55%) 143. (0.00000) RY*(18)Br 5 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 144. (0.00000) RY*(19)Br 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 145. (0.00000) RY*(20)Br 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 146. (0.00000) RY*(21)Br 5 s( 13.80%)p 0.23( 3.22%)d 6.01( 82.98%) 147. (0.00000) RY*(22)Br 5 s( 1.28%)p12.88( 16.56%)d63.94( 82.16%) 148. (0.00000) RY*(23)Br 5 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 149. (0.00001) RY*(24)Br 5 s( 19.59%)p 2.12( 41.62%)d 1.98( 38.79%) 150. (0.00000) RY*(25)Br 5 s( 0.00%)p 1.00( 8.07%)d11.39( 91.93%) 151. (0.00000) RY*(26)Br 5 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 152. (0.00001) RY*(27)Br 5 s( 3.35%)p26.74( 89.50%)d 2.14( 7.15%) 153. (0.00000) RY*(28)Br 5 s( 0.00%)p 1.00( 5.31%)d17.83( 94.69%) 154. (0.00000) RY*(29)Br 5 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 155. (0.00000) RY*(30)Br 5 s( 0.01%)p 1.00( 99.44%)d 0.01( 0.55%) 156. (0.00000) RY*(31)Br 5 s( 32.76%)p 0.24( 7.94%)d 1.81( 59.30%) 157. (0.00000) RY*(32)Br 5 s( 0.05%)p11.16( 0.55%)d99.99( 99.40%) 158. (0.00000) RY*(33)Br 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 159. (0.00000) RY*(34)Br 5 s( 17.55%)p 0.46( 8.12%)d 4.23( 74.32%) 160. (0.00000) RY*(35)Br 5 s( 0.02%)p 3.77( 0.08%)d99.99( 99.89%) 161. (0.00158) RY*( 1) H 6 s( 93.53%)p 0.07( 6.47%) -0.0047 0.9671 -0.0012 -0.2072 -0.1365 -0.0560 162. (0.00016) RY*( 2) H 6 s( 75.26%)p 0.33( 24.74%) 0.0046 -0.0585 0.8655 -0.3048 -0.1140 0.3761 163. (0.00014) RY*( 3) H 6 s( 16.07%)p 5.22( 83.93%) -0.0014 0.1925 0.3517 0.9151 -0.0114 -0.0412 164. (0.00009) RY*( 4) H 6 s( 8.40%)p10.91( 91.60%) 165. (0.00004) RY*( 5) H 6 s( 6.76%)p13.79( 93.24%) 166. (0.00158) RY*( 1) H 7 s( 93.53%)p 0.07( 6.47%) -0.0047 0.9671 -0.0012 -0.2072 -0.1365 0.0560 167. (0.00016) RY*( 2) H 7 s( 75.26%)p 0.33( 24.74%) 0.0046 -0.0585 0.8655 -0.3048 -0.1140 -0.3761 168. (0.00014) RY*( 3) H 7 s( 16.07%)p 5.22( 83.93%) -0.0014 0.1925 0.3517 0.9151 -0.0114 0.0412 169. (0.00009) RY*( 4) H 7 s( 8.40%)p10.91( 91.60%) 170. (0.00004) RY*( 5) H 7 s( 6.76%)p13.79( 93.24%) 171. (0.00274) RY*( 1) O 8 s( 0.58%)p99.99( 97.04%)d 4.07( 2.38%) -0.0000 -0.0011 0.0750 0.0149 -0.0026 -0.0167 0.8925 0.0449 -0.0156 0.0041 -0.4056 -0.0812 0.0087 0.0000 0.0000 0.0000 0.0000 0.0616 -0.1265 0.0000 0.0000 0.0000 0.0000 0.0471 -0.0314 0.0281 0.0011 172. (0.00103) RY*( 2) O 8 s( 0.00%)p 1.00( 91.01%)d 0.10( 8.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.9533 -0.0084 0.0360 0.0000 0.0000 -0.1163 0.0082 0.2007 -0.1899 0.0000 0.0000 0.0000 0.0000 173. (0.00067) RY*( 3) O 8 s( 59.61%)p 0.52( 31.12%)d 0.16( 9.27%) -0.0000 -0.0009 0.6661 -0.3904 0.0007 -0.0102 0.1303 -0.1337 -0.0432 -0.0031 0.4502 -0.1863 -0.1923 0.0000 0.0000 0.0000 0.0000 0.1679 -0.1204 0.0000 0.0000 0.0000 0.0000 -0.2173 0.0512 0.0049 0.0120 174. (0.00052) RY*( 4) O 8 s( 43.31%)p 1.10( 47.75%)d 0.21( 8.95%) -0.0000 0.0006 0.6028 0.2638 -0.0104 -0.0138 -0.3308 -0.1706 0.0441 0.0169 -0.5772 0.0529 -0.0240 -0.0000 -0.0000 -0.0000 -0.0000 0.1871 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.1986 -0.0034 0.1211 -0.0182 175. (0.00016) RY*( 5) O 8 s( 4.95%)p 1.86( 9.23%)d17.34( 85.82%) 0.0000 0.0054 0.2118 0.0673 -0.0092 0.0508 0.0494 0.0299 0.0910 0.0175 -0.0515 -0.2178 -0.1665 -0.0000 -0.0000 -0.0000 -0.0000 -0.8354 0.3353 -0.0000 -0.0000 -0.0000 -0.0000 -0.0416 0.1670 0.1339 0.0191 176. (0.00015) RY*( 6) O 8 s( 2.84%)p 9.78( 27.75%)d24.47( 69.41%) 0.0000 0.0233 0.1378 0.0940 0.0004 -0.0021 0.0724 0.2923 -0.0511 0.0695 0.3656 -0.0677 0.2029 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0495 0.0000 0.0000 0.0000 0.0000 0.7881 -0.0055 0.2645 0.0207 177. (0.00012) RY*( 7) O 8 s( 0.00%)p 1.00( 31.79%)d 2.15( 68.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.1841 0.5074 -0.1627 0.0000 0.0000 0.7524 -0.1749 -0.2653 0.1224 0.0000 0.0000 0.0000 0.0000 178. (0.00005) RY*( 8) O 8 s( 9.59%)p 7.88( 75.53%)d 1.55( 14.88%) 179. (0.00003) RY*( 9) O 8 s( 5.75%)p15.45( 88.83%)d 0.94( 5.42%) 180. (0.00002) RY*(10) O 8 s( 0.87%)p14.41( 12.53%)d99.63( 86.60%) 181. (0.00001) RY*(11) O 8 s( 0.00%)p 1.00( 70.08%)d 0.43( 29.92%) 182. (0.00000) RY*(12) O 8 s( 0.00%)p 1.00( 97.86%)d 0.02( 2.14%) 183. (0.00000) RY*(13) O 8 s( 44.46%)p 0.16( 7.13%)d 1.09( 48.41%) 184. (0.00000) RY*(14) O 8 s( 26.87%)p 0.40( 10.74%)d 2.32( 62.39%) 185. (0.00000) RY*(15) O 8 s( 99.71%)p 0.00( 0.20%)d 0.00( 0.09%) 186. (0.00000) RY*(16) O 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 187. (0.00000) RY*(17) O 8 s( 0.00%)p 1.00( 5.61%)d16.82( 94.39%) 188. (0.00000) RY*(18) O 8 s( 0.00%)p 1.00( 3.11%)d31.13( 96.89%) 189. (0.00000) RY*(19) O 8 s( 1.19%)p78.29( 93.29%)d 4.63( 5.52%) 190. (0.00000) RY*(20) O 8 s( 0.18%)p10.99( 1.99%)d99.99( 97.83%) 191. (0.00000) RY*(21) O 8 s( 0.07%)p99.99( 97.67%)d31.19( 2.26%) 192. (0.00000) RY*(22) O 8 s( 0.06%)p 2.88( 0.19%)d99.99( 99.75%) 193. (0.00029) RY*( 1) H 9 s( 88.87%)p 0.13( 11.13%) -0.0039 0.9414 -0.0501 0.0327 -0.3320 0.0000 194. (0.00013) RY*( 2) H 9 s( 68.60%)p 0.46( 31.40%) 0.0041 0.2374 0.7935 -0.1565 0.5380 0.0000 195. (0.00010) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 196. (0.00008) RY*( 4) H 9 s( 41.72%)p 1.40( 58.28%) 197. (0.00003) RY*( 5) H 9 s( 0.86%)p99.99( 99.14%) 198. (0.00074) RY*( 1) H 10 s( 98.23%)p 0.02( 1.77%) -0.0008 0.9911 0.0021 -0.0664 0.0596 0.0989 199. (0.00018) RY*( 2) H 10 s( 15.21%)p 5.58( 84.79%) -0.0057 0.0397 0.3879 0.8536 0.3431 -0.0400 200. (0.00013) RY*( 3) H 10 s( 26.30%)p 2.80( 73.70%) 0.0081 -0.1152 0.4996 -0.3299 0.3522 0.7100 201. (0.00008) RY*( 4) H 10 s( 55.20%)p 0.81( 44.80%) 202. (0.00003) RY*( 5) H 10 s( 5.12%)p18.54( 94.88%) 203. (0.00074) RY*( 1) H 11 s( 98.23%)p 0.02( 1.77%) -0.0008 0.9911 0.0021 -0.0664 0.0596 -0.0989 204. (0.00018) RY*( 2) H 11 s( 15.21%)p 5.58( 84.79%) -0.0057 0.0397 0.3879 0.8536 0.3431 0.0400 205. (0.00013) RY*( 3) H 11 s( 26.30%)p 2.80( 73.70%) 0.0081 -0.1152 0.4996 -0.3299 0.3522 -0.7100 206. (0.00008) RY*( 4) H 11 s( 55.20%)p 0.81( 44.80%) 207. (0.00003) RY*( 5) H 11 s( 5.12%)p18.54( 94.88%) 208. (0.01694) BD*( 1) C 1 - O 2 ( 69.49%) 0.8336* C 1 s( 20.86%)p 3.79( 78.99%)d 0.01( 0.15%) 0.0001 0.4546 -0.0438 0.0009 -0.0007 -0.7206 -0.0239 -0.0123 0.0055 0.5169 0.0519 -0.0004 -0.0011 -0.0000 0.0000 -0.0000 0.0000 -0.0310 0.0055 -0.0000 -0.0000 0.0000 0.0000 0.0074 -0.0031 -0.0209 0.0006 ( 30.51%) -0.5523* O 2 s( 28.02%)p 2.56( 71.76%)d 0.01( 0.22%) -0.0001 0.5289 -0.0207 -0.0012 -0.0000 0.6712 -0.0234 -0.0114 0.0003 -0.5159 -0.0112 0.0099 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0354 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0005 -0.0276 0.0009 209. (0.00865) BD*( 1) C 1 - H 9 ( 40.48%) 0.6362* C 1 s( 25.87%)p 2.86( 74.07%)d 0.00( 0.06%) 0.0001 -0.5086 -0.0002 -0.0038 -0.0002 -0.6893 0.0079 0.0026 -0.0001 -0.5151 0.0090 0.0021 -0.0009 0.0000 -0.0000 -0.0000 0.0000 -0.0215 0.0028 -0.0000 -0.0000 -0.0000 0.0000 -0.0052 -0.0032 0.0087 -0.0052 ( 59.52%) -0.7715* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0001 -0.0002 0.0193 0.0135 -0.0000 210. (0.01273) BD*( 1) C 1 - H 10 ( 40.23%) 0.6343* C 1 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.06%) -0.0000 -0.5168 -0.0107 0.0022 -0.0000 0.0212 -0.0117 0.0037 -0.0003 0.4816 0.0029 0.0012 -0.0012 -0.7068 0.0086 0.0010 -0.0023 -0.0037 -0.0001 -0.0004 -0.0036 0.0181 -0.0037 0.0073 0.0001 -0.0129 0.0030 ( 59.77%) -0.7731* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0002 -0.0003 -0.0140 0.0178 211. (0.01273) BD*( 1) C 1 - H 11 ( 40.23%) 0.6343* C 1 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.06%) -0.0000 -0.5168 -0.0107 0.0022 -0.0000 0.0212 -0.0117 0.0037 -0.0003 0.4816 0.0029 0.0012 -0.0012 0.7068 -0.0086 -0.0010 0.0023 -0.0037 -0.0001 0.0004 0.0036 -0.0181 0.0037 0.0073 0.0001 -0.0129 0.0030 ( 59.77%) -0.7731* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0002 -0.0003 -0.0140 -0.0178 212. (0.10712) BD*( 1) O 2 - C 3 ( 31.11%) 0.5578* O 2 s( 32.56%)p 2.06( 67.16%)d 0.01( 0.28%) -0.0000 0.5706 -0.0048 -0.0064 -0.0001 -0.7314 0.0156 0.0100 0.0008 -0.3691 0.0010 -0.0030 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0426 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0118 0.0013 -0.0282 -0.0007 ( 68.89%) -0.8300* C 3 s( 27.95%)p 2.57( 71.90%)d 0.01( 0.15%) -0.0001 0.5286 0.0084 0.0019 0.0007 0.7921 -0.0256 -0.0071 0.0024 0.3000 -0.0276 -0.0040 0.0041 -0.0000 -0.0000 -0.0000 -0.0000 0.0275 -0.0030 -0.0000 -0.0000 -0.0000 -0.0000 0.0208 -0.0039 -0.0147 0.0062 213. (0.07703) BD*( 1) C 3 - C 4 ( 51.49%) 0.7176* C 3 s( 37.25%)p 1.68( 62.70%)d 0.00( 0.05%) -0.0002 0.6101 0.0169 0.0014 0.0004 -0.6015 -0.0126 0.0117 -0.0058 0.5144 0.0104 -0.0123 0.0063 0.0000 0.0000 0.0000 0.0000 -0.0194 0.0040 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0041 -0.0013 0.0070 ( 48.51%) -0.6965* C 4 s( 28.92%)p 2.45( 70.87%)d 0.01( 0.21%) 0.0003 0.5377 -0.0037 0.0087 0.0007 0.5518 -0.0123 -0.0041 -0.0013 -0.6356 0.0032 -0.0002 -0.0017 -0.0000 0.0000 0.0000 -0.0000 -0.0399 -0.0043 -0.0000 -0.0000 -0.0000 -0.0000 -0.0022 0.0005 -0.0215 -0.0022 214. (0.02218) BD*( 1) C 3 - O 8 ( 65.17%) 0.8073* C 3 s( 34.79%)p 1.87( 65.10%)d 0.00( 0.10%) 0.0000 0.5889 -0.0326 -0.0041 -0.0026 -0.0870 0.0128 -0.0005 0.0028 -0.7998 0.0594 0.0060 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0058 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0069 -0.0128 0.0060 ( 34.83%) -0.5902* O 8 s( 41.83%)p 1.38( 57.61%)d 0.01( 0.56%) 0.0000 0.6467 -0.0116 -0.0040 -0.0002 0.1077 -0.0026 -0.0015 0.0000 0.7512 -0.0138 0.0020 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0206 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0620 -0.0040 -0.0365 -0.0023 215. (0.21492) BD*( 2) C 3 - O 8 ( 69.24%) 0.8321* C 3 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0304 0.0141 -0.0169 0.0000 0.0000 -0.0030 0.0025 -0.0413 -0.0054 0.0000 0.0000 0.0000 0.0000 ( 30.76%) -0.5546* O 8 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0098 0.0035 -0.0025 0.0000 0.0000 0.0108 -0.0001 0.0640 0.0008 0.0000 0.0000 0.0000 0.0000 216. (0.01213) BD*( 1) C 4 -Br 5 ( 50.35%) 0.7096* C 4 s( 19.59%)p 4.08( 80.02%)d 0.02( 0.39%) -0.0000 -0.4418 0.0271 0.0031 0.0007 0.8249 -0.0018 -0.0298 -0.0054 0.3443 0.0150 -0.0077 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0428 0.0055 -0.0000 -0.0000 -0.0000 -0.0000 -0.0306 0.0034 0.0331 -0.0042 ( 49.65%) -0.7046*Br 5 s( 11.43%)p 7.72( 88.23%)d 0.03( 0.34%) -0.0000 -0.0000 -0.0001 -0.3348 0.0463 -0.0023 0.0002 0.0000 -0.0000 -0.0000 -0.0001 -0.8757 0.0483 -0.0056 -0.0015 -0.0002 0.0000 -0.0000 -0.0000 -0.3353 0.0239 -0.0038 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0334 -0.0017 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0385 -0.0012 -0.0009 0.0000 0.0289 0.0011 0.0008 217. (0.01537) BD*( 1) C 4 - H 6 ( 37.98%) 0.6162* C 4 s( 25.77%)p 2.88( 74.12%)d 0.00( 0.11%) 0.0001 -0.5075 -0.0127 0.0015 0.0001 -0.0674 -0.0051 0.0023 -0.0006 -0.4870 0.0083 -0.0091 0.0004 -0.7065 -0.0044 -0.0092 -0.0034 0.0005 -0.0031 -0.0091 -0.0011 -0.0245 -0.0079 0.0032 0.0044 -0.0178 -0.0050 ( 62.02%) -0.7876* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0030 0.0000 -0.0002 0.0083 0.0140 218. (0.01537) BD*( 1) C 4 - H 7 ( 37.98%) 0.6162* C 4 s( 25.77%)p 2.88( 74.12%)d 0.00( 0.11%) 0.0001 -0.5075 -0.0127 0.0015 0.0001 -0.0674 -0.0051 0.0023 -0.0006 -0.4870 0.0083 -0.0091 0.0004 0.7065 0.0044 0.0092 0.0034 0.0005 -0.0031 0.0091 0.0011 0.0245 0.0079 0.0032 0.0044 -0.0178 -0.0050 ( 62.02%) -0.7876* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0030 0.0000 -0.0002 0.0083 -0.0140 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 90.0 142.1 -- -- -- 90.0 321.1 1.0 5. BD ( 1) O 2 - C 3 90.0 206.5 90.0 207.6 1.1 90.0 19.7 6.8 6. BD ( 1) C 3 - C 4 90.0 134.7 90.0 139.5 4.8 90.0 310.1 4.6 7. BD ( 1) C 3 - O 8 90.0 262.0 90.0 264.4 2.4 -- -- -- 8. BD ( 2) C 3 - O 8 90.0 262.0 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 4 -Br 5 90.0 201.3 90.0 204.0 2.7 -- -- -- 10. BD ( 1) C 4 - H 6 35.6 80.2 34.2 81.7 1.6 -- -- -- 11. BD ( 1) C 4 - H 7 144.4 80.2 145.8 81.7 1.6 -- -- -- 31. LP ( 1) O 2 -- -- 90.0 82.3 -- -- -- -- 32. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- 34. LP ( 2)Br 5 -- -- 0.0 0.0 -- -- -- -- 35. LP ( 3)Br 5 -- -- 90.0 111.8 -- -- -- -- 36. LP ( 1) O 8 -- -- 90.0 261.5 -- -- -- -- 37. LP ( 2) O 8 -- -- 90.0 351.5 -- -- -- -- 212. BD*( 1) O 2 - C 3 90.0 206.5 90.0 207.6 1.1 90.0 19.7 6.8 215. BD*( 2) C 3 - O 8 90.0 262.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 82. RY*( 1) C 3 1.68 1.84 0.050 1. BD ( 1) C 1 - O 2 /213. BD*( 1) C 3 - C 4 2.55 1.17 0.050 2. BD ( 1) C 1 - H 9 /212. BD*( 1) O 2 - C 3 2.68 0.89 0.045 3. BD ( 1) C 1 - H 10 / 61. RY*( 2) O 2 0.55 1.15 0.023 3. BD ( 1) C 1 - H 10 /208. BD*( 1) C 1 - O 2 0.64 0.78 0.020 4. BD ( 1) C 1 - H 11 / 61. RY*( 2) O 2 0.55 1.15 0.023 4. BD ( 1) C 1 - H 11 /208. BD*( 1) C 1 - O 2 0.64 0.78 0.020 5. BD ( 1) O 2 - C 3 / 39. RY*( 2) C 1 1.74 1.87 0.051 5. BD ( 1) O 2 - C 3 /106. RY*( 3) C 4 0.59 1.79 0.029 5. BD ( 1) O 2 - C 3 /216. BD*( 1) C 4 -Br 5 2.04 0.99 0.040 6. BD ( 1) C 3 - C 4 / 60. RY*( 1) O 2 1.15 1.55 0.038 6. BD ( 1) C 3 - C 4 /171. RY*( 1) O 8 1.20 1.46 0.037 6. BD ( 1) C 3 - C 4 /208. BD*( 1) C 1 - O 2 4.12 0.92 0.055 6. BD ( 1) C 3 - C 4 /214. BD*( 1) C 3 - O 8 1.67 1.31 0.042 7. BD ( 1) C 3 - O 8 / 82. RY*( 1) C 3 1.52 2.13 0.051 7. BD ( 1) C 3 - O 8 /213. BD*( 1) C 3 - C 4 1.54 1.46 0.043 8. BD ( 2) C 3 - O 8 /215. BD*( 2) C 3 - O 8 0.66 0.40 0.015 8. BD ( 2) C 3 - O 8 /217. BD*( 1) C 4 - H 6 1.26 0.78 0.028 8. BD ( 2) C 3 - O 8 /218. BD*( 1) C 4 - H 7 1.26 0.78 0.028 9. BD ( 1) C 4 -Br 5 / 82. RY*( 1) C 3 0.56 1.62 0.027 9. BD ( 1) C 4 -Br 5 /212. BD*( 1) O 2 - C 3 3.10 0.95 0.050 10. BD ( 1) C 4 - H 6 / 87. RY*( 6) C 3 0.60 1.55 0.027 10. BD ( 1) C 4 - H 6 /214. BD*( 1) C 3 - O 8 2.44 1.18 0.048 10. BD ( 1) C 4 - H 6 /215. BD*( 2) C 3 - O 8 4.40 0.55 0.046 10. BD ( 1) C 4 - H 6 /216. BD*( 1) C 4 -Br 5 0.75 0.61 0.019 11. BD ( 1) C 4 - H 7 / 87. RY*( 6) C 3 0.60 1.55 0.027 11. BD ( 1) C 4 - H 7 /214. BD*( 1) C 3 - O 8 2.44 1.18 0.048 11. BD ( 1) C 4 - H 7 /215. BD*( 2) C 3 - O 8 4.40 0.55 0.046 11. BD ( 1) C 4 - H 7 /216. BD*( 1) C 4 -Br 5 0.75 0.61 0.019 12. CR ( 1) C 1 /208. BD*( 1) C 1 - O 2 1.79 10.35 0.122 12. CR ( 1) C 1 /212. BD*( 1) O 2 - C 3 0.78 10.46 0.083 13. CR ( 1) O 2 / 38. RY*( 1) C 1 0.55 19.96 0.093 13. CR ( 1) O 2 / 39. RY*( 2) C 1 0.70 19.92 0.105 13. CR ( 1) O 2 / 82. RY*( 1) C 3 1.33 20.00 0.146 13. CR ( 1) O 2 / 83. RY*( 2) C 3 1.17 20.60 0.139 13. CR ( 1) O 2 /214. BD*( 1) C 3 - O 8 0.51 19.61 0.089 14. CR ( 1) C 3 /104. RY*( 1) C 4 0.88 10.77 0.087 14. CR ( 1) C 3 /208. BD*( 1) C 1 - O 2 1.15 10.44 0.098 15. CR ( 1) C 4 / 83. RY*( 2) C 3 0.87 11.74 0.091 15. CR ( 1) C 4 / 88. RY*( 7) C 3 0.70 11.27 0.080 15. CR ( 1) C 4 /214. BD*( 1) C 3 - O 8 0.79 10.75 0.083 15. CR ( 1) C 4 /216. BD*( 1) C 4 -Br 5 2.13 10.18 0.132 18. CR ( 3)Br 5 /104. RY*( 1) C 4 0.79 11.99 0.087 30. CR ( 1) O 8 / 82. RY*( 1) C 3 6.91 19.87 0.332 30. CR ( 1) O 8 /213. BD*( 1) C 3 - C 4 0.75 19.19 0.109 31. LP ( 1) O 2 / 38. RY*( 1) C 1 1.66 1.56 0.046 31. LP ( 1) O 2 / 82. RY*( 1) C 3 2.74 1.60 0.059 31. LP ( 1) O 2 / 83. RY*( 2) C 3 1.06 2.20 0.043 31. LP ( 1) O 2 / 84. RY*( 3) C 3 0.83 3.26 0.047 31. LP ( 1) O 2 /209. BD*( 1) C 1 - H 9 2.31 0.97 0.043 31. LP ( 1) O 2 /213. BD*( 1) C 3 - C 4 0.59 0.93 0.021 31. LP ( 1) O 2 /214. BD*( 1) C 3 - O 8 7.68 1.21 0.086 31. LP ( 1) O 2 /216. BD*( 1) C 4 -Br 5 0.96 0.64 0.022 32. LP ( 2) O 2 / 40. RY*( 3) C 1 0.89 2.01 0.040 32. LP ( 2) O 2 / 85. RY*( 4) C 3 0.97 2.79 0.049 32. LP ( 2) O 2 / 96. RY*( 15) C 3 0.71 1.19 0.027 32. LP ( 2) O 2 /210. BD*( 1) C 1 - H 10 4.44 0.72 0.053 32. LP ( 2) O 2 /211. BD*( 1) C 1 - H 11 4.44 0.72 0.053 32. LP ( 2) O 2 /215. BD*( 2) C 3 - O 8 48.63 0.34 0.115 33. LP ( 1)Br 5 /104. RY*( 1) C 4 0.59 1.51 0.027 33. LP ( 1)Br 5 /106. RY*( 3) C 4 0.57 1.80 0.029 34. LP ( 2)Br 5 /105. RY*( 2) C 4 0.99 1.02 0.029 34. LP ( 2)Br 5 /217. BD*( 1) C 4 - H 6 2.66 0.66 0.038 34. LP ( 2)Br 5 /218. BD*( 1) C 4 - H 7 2.66 0.66 0.038 35. LP ( 3)Br 5 /104. RY*( 1) C 4 0.67 0.86 0.022 35. LP ( 3)Br 5 /212. BD*( 1) O 2 - C 3 0.59 0.64 0.018 35. LP ( 3)Br 5 /213. BD*( 1) C 3 - C 4 4.16 0.63 0.046 35. LP ( 3)Br 5 /217. BD*( 1) C 4 - H 6 0.76 0.66 0.020 35. LP ( 3)Br 5 /218. BD*( 1) C 4 - H 7 0.76 0.66 0.020 36. LP ( 1) O 8 / 82. RY*( 1) C 3 18.18 1.72 0.158 36. LP ( 1) O 8 / 83. RY*( 2) C 3 0.76 2.32 0.038 36. LP ( 1) O 8 /100. RY*( 19) C 3 1.83 2.61 0.062 36. LP ( 1) O 8 /174. RY*( 4) O 8 0.52 1.35 0.024 36. LP ( 1) O 8 /212. BD*( 1) O 2 - C 3 1.39 1.05 0.035 36. LP ( 1) O 8 /213. BD*( 1) C 3 - C 4 2.18 1.05 0.043 37. LP ( 2) O 8 / 83. RY*( 2) C 3 1.04 1.89 0.041 37. LP ( 2) O 8 / 84. RY*( 3) C 3 1.53 2.95 0.062 37. LP ( 2) O 8 /209. BD*( 1) C 1 - H 9 0.75 0.66 0.021 37. LP ( 2) O 8 /212. BD*( 1) O 2 - C 3 35.65 0.62 0.135 37. LP ( 2) O 8 /213. BD*( 1) C 3 - C 4 21.27 0.62 0.104 212. BD*( 1) O 2 - C 3 / 83. RY*( 2) C 3 1.15 1.27 0.143 212. BD*( 1) O 2 - C 3 / 89. RY*( 8) C 3 0.54 1.15 0.096 212. BD*( 1) O 2 - C 3 / 92. RY*( 11) C 3 0.52 8.52 0.256 212. BD*( 1) O 2 - C 3 /107. RY*( 4) C 4 0.80 0.40 0.069 212. BD*( 1) O 2 - C 3 /209. BD*( 1) C 1 - H 9 1.08 0.03 0.022 212. BD*( 1) O 2 - C 3 /214. BD*( 1) C 3 - O 8 0.53 0.28 0.043 212. BD*( 1) O 2 - C 3 /217. BD*( 1) C 4 - H 6 1.31 0.03 0.022 212. BD*( 1) O 2 - C 3 /218. BD*( 1) C 4 - H 7 1.31 0.03 0.022 215. BD*( 2) C 3 - O 8 / 85. RY*( 4) C 3 0.92 2.45 0.128 215. BD*( 2) C 3 - O 8 /172. RY*( 2) O 8 0.61 0.89 0.063 215. BD*( 2) C 3 - O 8 /217. BD*( 1) C 4 - H 6 1.01 0.38 0.051 215. BD*( 2) C 3 - O 8 /218. BD*( 1) C 4 - H 7 1.01 0.38 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H5O2Br) 1. BD ( 1) C 1 - O 2 1.98926 -0.83320 213(v),82(v) 2. BD ( 1) C 1 - H 9 1.99273 -0.54676 212(v) 3. BD ( 1) C 1 - H 10 1.99488 -0.54638 208(g),61(v) 4. BD ( 1) C 1 - H 11 1.99488 -0.54638 208(g),61(v) 5. BD ( 1) O 2 - C 3 1.99157 -0.94062 216(v),39(v),106(v) 6. BD ( 1) C 3 - C 4 1.98262 -0.69087 208(v),214(g),171(v),60(v) 7. BD ( 1) C 3 - O 8 1.99749 -1.12555 213(g),82(g) 8. BD ( 2) C 3 - O 8 1.99099 -0.40900 217(v),218(v),215(g) 9. BD ( 1) C 4 -Br 5 1.98709 -0.61329 212(v),82(v) 10. BD ( 1) C 4 - H 6 1.97631 -0.55872 215(v),214(v),216(g),87(v) 11. BD ( 1) C 4 - H 7 1.97631 -0.55872 215(v),214(v),216(g),87(v) 12. CR ( 1) C 1 1.99924 -10.11582 208(g),212(v) 13. CR ( 1) O 2 1.99972 -18.99146 82(v),83(v),39(v),38(v) 214(v) 14. CR ( 1) C 3 1.99937 -10.20585 208(v),104(v) 15. CR ( 1) C 4 1.99902 -10.12957 216(g),83(v),214(v),88(v) 16. CR ( 1)Br 5 2.00000 -481.60377 17. CR ( 2)Br 5 2.00000 -60.62679 18. CR ( 3)Br 5 1.99984 -11.42370 104(v) 19. CR ( 4)Br 5 2.00000 -56.08374 20. CR ( 5)Br 5 1.99993 -6.71732 21. CR ( 6)Br 5 2.00000 -56.08061 22. CR ( 7)Br 5 1.99998 -6.70899 23. CR ( 8)Br 5 2.00000 -56.08012 24. CR ( 9)Br 5 1.99999 -6.70775 25. CR ( 10)Br 5 1.99986 -2.62717 26. CR ( 11)Br 5 1.99995 -2.62599 27. CR ( 12)Br 5 1.99999 -2.61777 28. CR ( 13)Br 5 1.99986 -2.62717 29. CR ( 14)Br 5 1.99991 -2.62004 30. CR ( 1) O 8 1.99973 -18.85770 82(v),213(v) 31. LP ( 1) O 2 1.96323 -0.59531 214(v),82(v),209(v),38(v) 83(v),216(r),84(v),213(v) 32. LP ( 2) O 2 1.79893 -0.34957 215(v),210(v),211(v),85(v) 40(v),96(v) 33. LP ( 1)Br 5 1.99804 -0.94743 104(v),106(v) 34. LP ( 2)Br 5 1.98033 -0.29731 217(v),218(v),105(v) 35. LP ( 3)Br 5 1.97296 -0.29646 213(v),217(v),218(v),104(v) 212(r) 36. LP ( 1) O 8 1.97866 -0.71329 82(v),213(v),100(v),212(v) 83(v),174(g) 37. LP ( 2) O 8 1.84097 -0.28370 212(v),213(v),84(v),83(v) 209(r) 38. RY*( 1) C 1 0.00329 0.96595 39. RY*( 2) C 1 0.00164 0.92969 40. RY*( 3) C 1 0.00110 1.66447 41. RY*( 4) C 1 0.00049 1.31310 42. RY*( 5) C 1 0.00034 1.17796 43. RY*( 6) C 1 0.00009 1.58598 44. RY*( 7) C 1 0.00003 3.10648 45. RY*( 8) C 1 0.00003 1.28912 46. RY*( 9) C 1 0.00002 1.09482 47. RY*( 10) C 1 0.00000 2.58575 48. RY*( 11) C 1 0.00000 0.60708 49. RY*( 12) C 1 0.00000 2.84330 50. RY*( 13) C 1 0.00000 1.96969 51. RY*( 14) C 1 0.00000 2.53576 52. RY*( 15) C 1 0.00000 0.56727 53. RY*( 16) C 1 0.00000 22.86600 54. RY*( 17) C 1 0.00000 3.03866 55. RY*( 18) C 1 0.00000 2.38785 56. RY*( 19) C 1 0.00000 1.70366 57. RY*( 20) C 1 0.00000 2.59736 58. RY*( 21) C 1 0.00000 2.27676 59. RY*( 22) C 1 0.00000 2.52303 60. RY*( 1) O 2 0.00279 0.86291 61. RY*( 2) O 2 0.00275 0.60536 62. RY*( 3) O 2 0.00135 1.37183 63. RY*( 4) O 2 0.00050 1.84325 64. RY*( 5) O 2 0.00030 1.43059 65. RY*( 6) O 2 0.00019 2.44969 66. RY*( 7) O 2 0.00011 2.49788 67. RY*( 8) O 2 0.00011 2.35241 68. RY*( 9) O 2 0.00007 4.34366 69. RY*( 10) O 2 0.00005 2.14093 70. RY*( 11) O 2 0.00002 1.87647 71. RY*( 12) O 2 0.00000 4.91419 72. RY*( 13) O 2 0.00001 1.11985 73. RY*( 14) O 2 0.00000 5.20837 74. RY*( 15) O 2 0.00000 1.24884 75. RY*( 16) O 2 0.00001 4.66697 76. RY*( 17) O 2 0.00000 2.59705 77. RY*( 18) O 2 0.00000 6.67953 78. RY*( 19) O 2 0.00001 4.75317 79. RY*( 20) O 2 0.00000 5.86054 80. RY*( 21) O 2 0.00000 49.51956 81. RY*( 22) O 2 0.00000 6.82416 82. RY*( 1) C 3 0.01983 1.00763 83. RY*( 2) C 3 0.00588 1.60781 84. RY*( 3) C 3 0.00245 2.66534 85. RY*( 4) C 3 0.00229 2.44278 86. RY*( 5) C 3 0.00177 1.47422 87. RY*( 6) C 3 0.00152 0.99004 88. RY*( 7) C 3 0.00044 1.14221 89. RY*( 8) C 3 0.00032 1.49179 90. RY*( 9) C 3 0.00015 1.20401 91. RY*( 10) C 3 0.00015 4.30760 92. RY*( 11) C 3 0.00006 8.85767 93. RY*( 12) C 3 0.00002 3.06129 94. RY*( 13) C 3 0.00003 5.14147 95. RY*( 14) C 3 0.00000 2.39361 96. RY*( 15) C 3 0.00000 0.84456 97. RY*( 16) C 3 0.00001 2.71868 98. RY*( 17) C 3 0.00000 2.68731 99. RY*( 18) C 3 0.00001 2.81260 100. RY*( 19) C 3 0.00001 1.89825 101. RY*( 20) C 3 0.00001 4.02894 102. RY*( 21) C 3 0.00000 7.69824 103. RY*( 22) C 3 0.00000 3.55883 104. RY*( 1) C 4 0.00482 0.56282 105. RY*( 2) C 4 0.00288 0.72073 106. RY*( 3) C 4 0.00284 0.84987 107. RY*( 4) C 4 0.00139 0.74119 108. RY*( 5) C 4 0.00082 0.73781 109. RY*( 6) C 4 0.00041 0.94540 110. RY*( 7) C 4 0.00029 1.44809 111. RY*( 8) C 4 0.00023 1.01659 112. RY*( 9) C 4 0.00013 1.34854 113. RY*( 10) C 4 0.00008 1.15104 114. RY*( 11) C 4 0.00003 1.00922 115. RY*( 12) C 4 0.00001 1.13190 116. RY*( 13) C 4 0.00001 3.10660 117. RY*( 14) C 4 0.00000 3.46079 118. RY*( 15) C 4 0.00000 2.39470 119. RY*( 16) C 4 0.00000 2.98084 120. RY*( 17) C 4 0.00000 22.82817 121. RY*( 18) C 4 0.00000 2.96002 122. RY*( 19) C 4 0.00000 2.30958 123. RY*( 20) C 4 0.00001 3.29545 124. RY*( 21) C 4 0.00001 1.06437 125. RY*( 22) C 4 0.00000 3.28158 126. RY*( 1)Br 5 0.00165 0.60014 127. RY*( 2)Br 5 0.00135 0.62743 128. RY*( 3)Br 5 0.00063 0.65098 129. RY*( 4)Br 5 0.00038 0.48461 130. RY*( 5)Br 5 0.00014 0.45847 131. RY*( 6)Br 5 0.00013 0.62013 132. RY*( 7)Br 5 0.00007 0.70638 133. RY*( 8)Br 5 0.00005 0.86843 134. RY*( 9)Br 5 0.00003 0.79257 135. RY*( 10)Br 5 0.00001 0.87181 136. RY*( 11)Br 5 0.00000 14.79088 137. RY*( 12)Br 5 0.00000 95.21626 138. RY*( 13)Br 5 0.00000 2.21070 139. RY*( 14)Br 5 0.00000 12.51830 140. RY*( 15)Br 5 0.00000 284.49760 141. RY*( 16)Br 5 0.00000 964.78314 142. RY*( 17)Br 5 0.00000 0.31515 143. RY*( 18)Br 5 0.00000 1.98633 144. RY*( 19)Br 5 0.00000 12.54965 145. RY*( 20)Br 5 0.00000 284.48195 146. RY*( 21)Br 5 0.00000 1.64024 147. RY*( 22)Br 5 0.00000 1.73150 148. RY*( 23)Br 5 0.00000 6.15073 149. RY*( 24)Br 5 0.00001 0.71539 150. RY*( 25)Br 5 0.00000 1.82407 151. RY*( 26)Br 5 0.00000 6.02640 152. RY*( 27)Br 5 0.00001 2.11133 153. RY*( 28)Br 5 0.00000 1.84153 154. RY*( 29)Br 5 0.00000 6.09691 155. RY*( 30)Br 5 0.00000 12.52834 156. RY*( 31)Br 5 0.00000 1.54441 157. RY*( 32)Br 5 0.00000 6.09047 158. RY*( 33)Br 5 0.00000 284.51505 159. RY*( 34)Br 5 0.00000 1.37626 160. RY*( 35)Br 5 0.00000 6.12968 161. RY*( 1) H 6 0.00158 0.68396 162. RY*( 2) H 6 0.00016 2.22441 163. RY*( 3) H 6 0.00014 1.96805 164. RY*( 4) H 6 0.00009 1.96735 165. RY*( 5) H 6 0.00004 2.57659 166. RY*( 1) H 7 0.00158 0.68396 167. RY*( 2) H 7 0.00016 2.22441 168. RY*( 3) H 7 0.00014 1.96805 169. RY*( 4) H 7 0.00009 1.96735 170. RY*( 5) H 7 0.00004 2.57659 171. RY*( 1) O 8 0.00274 0.76551 172. RY*( 2) O 8 0.00103 0.87379 173. RY*( 3) O 8 0.00067 2.47543 174. RY*( 4) O 8 0.00052 0.63717 175. RY*( 5) O 8 0.00016 2.57393 176. RY*( 6) O 8 0.00015 1.71957 177. RY*( 7) O 8 0.00012 1.40041 178. RY*( 8) O 8 0.00005 1.37944 179. RY*( 9) O 8 0.00003 1.83910 180. RY*( 10) O 8 0.00002 1.70996 181. RY*( 11) O 8 0.00001 1.18673 182. RY*( 12) O 8 0.00000 4.87353 183. RY*( 13) O 8 0.00000 3.46889 184. RY*( 14) O 8 0.00000 4.03450 185. RY*( 15) O 8 0.00000 49.52370 186. RY*( 16) O 8 0.00000 6.63831 187. RY*( 17) O 8 0.00000 1.54116 188. RY*( 18) O 8 0.00000 6.59422 189. RY*( 19) O 8 0.00000 4.55401 190. RY*( 20) O 8 0.00000 6.64466 191. RY*( 21) O 8 0.00000 4.98405 192. RY*( 22) O 8 0.00000 6.76308 193. RY*( 1) H 9 0.00029 0.82369 194. RY*( 2) H 9 0.00013 2.21843 195. RY*( 3) H 9 0.00010 1.79538 196. RY*( 4) H 9 0.00008 1.61971 197. RY*( 5) H 9 0.00003 2.65161 198. RY*( 1) H 10 0.00074 0.74981 199. RY*( 2) H 10 0.00018 1.91991 200. RY*( 3) H 10 0.00013 1.96729 201. RY*( 4) H 10 0.00008 1.95345 202. RY*( 5) H 10 0.00003 2.64482 203. RY*( 1) H 11 0.00074 0.74981 204. RY*( 2) H 11 0.00018 1.91991 205. RY*( 3) H 11 0.00013 1.96729 206. RY*( 4) H 11 0.00008 1.95345 207. RY*( 5) H 11 0.00003 2.64482 208. BD*( 1) C 1 - O 2 0.01694 0.23332 209. BD*( 1) C 1 - H 9 0.00865 0.37309 210. BD*( 1) C 1 - H 10 0.01273 0.36904 211. BD*( 1) C 1 - H 11 0.01273 0.36904 212. BD*( 1) O 2 - C 3 0.10712 0.33934 208(g),217(v),218(v),83(g) 209(v),107(v),89(g),92(g) 213(g) 213. BD*( 1) C 3 - C 4 0.07703 0.33338 214. BD*( 1) C 3 - O 8 0.02218 0.61657 215. BD*( 2) C 3 - O 8 0.21492 -0.01151 217(v),218(v),85(g),172(g) 216. BD*( 1) C 4 -Br 5 0.01213 0.04949 217. BD*( 1) C 4 - H 6 0.01537 0.36708 218. BD*( 1) C 4 - H 7 0.01537 0.36708 ------------------------------- Total Lewis 73.40364 ( 99.1941%) Valence non-Lewis 0.51517 ( 0.6962%) Rydberg non-Lewis 0.08119 ( 0.1097%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C3H5Br1O2\ESSELMAN\17-May -2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C3H5O2B r methyl bromoacetate\\0,1\C\O,1,1.44260355\C,2,1.348432181,1,115.5855 985\C,3,1.517656184,2,108.1793491,1,180.,0\Br,4,1.949724301,3,113.3895 071,2,180.,0\H,4,1.087136163,3,109.792441,2,-59.72782537,0\H,4,1.08713 6163,3,109.792441,2,59.72782537,0\O,3,1.198533534,4,127.3114937,5,0.,0 \H,1,1.08653606,2,105.3940703,3,180.,0\H,1,1.089230879,2,110.209166,3, -60.4087022,0\H,1,1.089230879,2,110.209166,3,60.4087022,0\\Version=ES6 4L-G16RevC.01\State=1-A'\HF=-2842.0115513\RMSD=4.736e-09\Dipole=-1.239 7957,0.,-0.4153283\Quadrupole=-1.1158424,-0.5982431,1.7140855,0.,3.469 9731,0.\PG=CS [SG(C3H1Br1O2),X(H4)]\\@ The archive entry for this job was punched. THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 2 minutes 49.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.1 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 08:51:13 2025.