Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199582/Gau-606929.inp" -scrdir="/scratch/webmo-1704971/199582/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 606931. 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 19-Jan-2025 ****************************************** ---------------------------------------------------- #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; ------------------------------------ C2H4ClBr anti 1-bromo-2-chloroethane ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 Cl 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 Br 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.50749 B2 1.82176 B3 1.08622 B4 1.08622 B5 1.98361 B6 1.08524 B7 1.08524 A1 108.87544 A2 112.18921 A3 112.18921 A4 109.0262 A5 112.43651 A6 112.43651 D1 117.78701 D2 -117.78701 D3 180. D4 -62.73032 D5 62.73032 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.507486 3 17 0 1.723789 0.000000 2.096845 4 1 0 -0.468881 0.889800 1.917716 5 1 0 -0.468881 -0.889800 1.917716 6 35 0 -1.875242 0.000000 -0.646657 7 1 0 0.459596 0.891608 -0.414193 8 1 0 0.459596 -0.891608 -0.414193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507486 0.000000 3 Cl 2.714444 1.821755 0.000000 4 H 2.165463 1.086224 2.373105 0.000000 5 H 2.165463 1.086224 2.373105 1.779600 0.000000 6 Br 1.983608 2.856023 4.525465 3.057059 3.057059 7 H 1.085241 2.167728 2.949315 2.509954 3.077870 8 H 1.085241 2.167728 2.949315 3.077870 2.509954 6 7 8 6 Br 0.000000 7 H 2.510075 0.000000 8 H 2.510075 1.783216 0.000000 Stoichiometry C2H4BrCl Framework group CS[SG(C2BrCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.649298 0.000000 2 6 0 1.241014 -0.206505 0.000000 3 17 0 2.704793 0.877995 0.000000 4 1 0 1.312545 -0.825392 0.889800 5 1 0 1.312545 -0.825392 -0.889800 6 35 0 -1.596929 -0.527356 0.000000 7 1 0 -0.080064 1.262791 0.891608 8 1 0 -0.080064 1.262791 -0.891608 --------------------------------------------------------------------- Rotational constants (GHZ): 28.7050998 0.9619788 0.9418820 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 4 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 **** 5 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 **** 6 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 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 166 basis functions, 275 primitive gaussians, 176 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 286.1338285469 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 166 RedAO= T EigKep= 1.29D-04 NBF= 112 54 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 112 54 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") 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3113.02243072 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82182-101.55577 -62.47620 -56.29604 -56.29209 Alpha occ. eigenvalues -- -56.29200 -10.25401 -10.24957 -9.46969 -8.69485 Alpha occ. eigenvalues -- -7.23424 -7.22463 -7.22435 -6.52602 -6.51337 Alpha occ. eigenvalues -- -6.51306 -2.63621 -2.63269 -2.63243 -2.62239 Alpha occ. eigenvalues -- -2.62238 -0.88161 -0.81927 -0.72795 -0.63947 Alpha occ. eigenvalues -- -0.51461 -0.45578 -0.45410 -0.42126 -0.38219 Alpha occ. eigenvalues -- -0.31993 -0.31606 -0.29752 -0.29526 Alpha virt. eigenvalues -- -0.04287 -0.01328 0.01242 0.02019 0.02914 Alpha virt. eigenvalues -- 0.03596 0.05479 0.06428 0.06782 0.06897 Alpha virt. eigenvalues -- 0.07300 0.09174 0.10010 0.10402 0.11359 Alpha virt. eigenvalues -- 0.13821 0.15077 0.15409 0.17570 0.18904 Alpha virt. eigenvalues -- 0.20538 0.21572 0.26719 0.31087 0.32578 Alpha virt. eigenvalues -- 0.33192 0.34470 0.36146 0.36524 0.39061 Alpha virt. eigenvalues -- 0.39937 0.40108 0.42177 0.42847 0.43878 Alpha virt. eigenvalues -- 0.44979 0.46029 0.48324 0.49930 0.50699 Alpha virt. eigenvalues -- 0.52120 0.56690 0.57673 0.60006 0.63278 Alpha virt. eigenvalues -- 0.66333 0.68286 0.73175 0.74669 0.75301 Alpha virt. eigenvalues -- 0.82867 0.84355 0.87626 0.87880 0.95217 Alpha virt. eigenvalues -- 1.03633 1.04999 1.13048 1.15056 1.21323 Alpha virt. eigenvalues -- 1.22581 1.25677 1.33696 1.59699 1.61731 Alpha virt. eigenvalues -- 1.74963 1.78802 1.78849 1.82207 1.83581 Alpha virt. eigenvalues -- 1.92876 1.92996 1.94760 1.96799 2.01787 Alpha virt. eigenvalues -- 2.11255 2.11562 2.14763 2.17858 2.21421 Alpha virt. eigenvalues -- 2.24007 2.29072 2.33118 2.33994 2.37012 Alpha virt. eigenvalues -- 2.38847 2.40515 2.43410 2.50666 2.52786 Alpha virt. eigenvalues -- 2.62904 2.66038 2.73670 2.77415 2.78419 Alpha virt. eigenvalues -- 2.98213 3.08399 3.17610 3.20648 3.21952 Alpha virt. eigenvalues -- 3.35698 3.38867 3.40968 3.42863 3.48106 Alpha virt. eigenvalues -- 3.51455 3.67281 3.80909 4.16024 4.16975 Alpha virt. eigenvalues -- 4.38227 6.18889 6.20392 6.25211 6.28286 Alpha virt. eigenvalues -- 6.32686 6.76504 7.55247 7.56805 7.70480 Alpha virt. eigenvalues -- 9.75654 23.80488 23.84108 25.88216 25.92863 Alpha virt. eigenvalues -- 26.91571 47.98269 215.74994 289.76074 289.77644 Alpha virt. eigenvalues -- 289.949291020.79040 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.82182-101.55577 -62.47620 -56.29604 -56.29209 1 1 C 1S 0.00000 -0.00000 0.00000 0.00001 0.00000 2 2S -0.00000 0.00000 -0.00001 -0.00002 -0.00001 3 2PX -0.00000 0.00000 -0.00002 0.00003 0.00001 4 2PY -0.00000 0.00000 -0.00002 0.00002 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00000 -0.00001 -0.00006 -0.00027 0.00003 7 3PX -0.00000 -0.00001 -0.00001 -0.00014 -0.00001 8 3PY 0.00000 -0.00000 0.00004 -0.00010 0.00002 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00009 -0.00005 0.00131 0.00211 0.00018 11 4PX -0.00002 0.00003 -0.00028 -0.00077 -0.00005 12 4PY -0.00000 0.00003 -0.00002 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0.02076 114 10PX 0.15815 115 10PY 0.15831 116 10PZ 0.15851 117 11PX 1.83206 118 11PY 1.83198 119 11PZ 1.83190 120 12PX 1.59887 121 12PY 1.60518 122 12PZ 1.61277 123 13PX 0.36730 124 13PY 0.36147 125 13PZ 0.35473 126 14PX 0.27310 127 14PY 0.30153 128 14PZ 0.33400 129 15PX 0.82787 130 15PY 0.93140 131 15PZ 1.06088 132 16PX 0.34647 133 16PY 0.45805 134 16PZ 0.59630 135 17D 0 1.55091 136 17D+1 1.55033 137 17D-1 1.55090 138 17D+2 1.54972 139 17D-2 1.54999 140 18D 0 0.39868 141 18D+1 0.39900 142 18D-1 0.39823 143 18D+2 0.40005 144 18D-2 0.40008 145 19D 0 0.04676 146 19D+1 0.04638 147 19D-1 0.04658 148 19D+2 0.04637 149 19D-2 0.04827 150 20D 0 0.00832 151 20D+1 0.01038 152 20D-1 0.00985 153 20D+2 0.01198 154 20D-2 0.01579 155 7 H 1S 0.28018 156 2S 0.49098 157 3S 0.04094 158 4PX 0.00405 159 4PY 0.00923 160 4PZ 0.01275 161 8 H 1S 0.28018 162 2S 0.49098 163 3S 0.04094 164 4PX 0.00405 165 4PY 0.00923 166 4PZ 0.01275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051366 0.257291 -0.032736 -0.050257 -0.050257 0.237821 2 C 0.257291 5.137466 0.224064 0.417659 0.417659 -0.046497 3 Cl -0.032736 0.224064 16.883540 -0.044393 -0.044393 0.018259 4 H -0.050257 0.417659 -0.044393 0.551322 -0.038212 0.002981 5 H -0.050257 0.417659 -0.044393 -0.038212 0.551322 0.002981 6 Br 0.237821 -0.046497 0.018259 0.002981 0.002981 34.919122 7 H 0.420717 -0.038140 -0.000584 -0.007918 0.006654 -0.037913 8 H 0.420717 -0.038140 -0.000584 0.006654 -0.007918 -0.037913 7 8 1 C 0.420717 0.420717 2 C -0.038140 -0.038140 3 Cl -0.000584 -0.000584 4 H -0.007918 0.006654 5 H 0.006654 -0.007918 6 Br -0.037913 -0.037913 7 H 0.532569 -0.037243 8 H -0.037243 0.532569 Mulliken charges: 1 1 C -0.254662 2 C -0.331362 3 Cl -0.003174 4 H 0.162163 5 H 0.162163 6 Br -0.058841 7 H 0.161856 8 H 0.161856 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069050 2 C -0.007035 3 Cl -0.003174 6 Br -0.058841 Electronic spatial extent (au): = 1030.5254 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0583 Y= -0.0157 Z= 0.0000 Tot= 0.0604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7062 YY= -44.0118 ZZ= -44.1015 XY= -2.3742 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4331 YY= 2.2614 ZZ= 2.1717 XY= -2.3742 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.7143 YYY= -12.6845 ZZZ= 0.0000 XYY= -14.4631 XXY= -10.3648 XXZ= 0.0000 XZZ= -12.3563 YZZ= -3.9700 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -981.2868 YYYY= -177.5376 ZZZZ= -65.7320 XXXY= -116.2569 XXXZ= 0.0000 YYYX= -128.7811 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -182.8635 XXZZ= -177.4048 YYZZ= -39.0860 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -47.1762 N-N= 2.861338285469D+02 E-N=-8.001573229905D+03 KE= 3.108736854219D+03 Symmetry A' KE= 2.682411391880D+03 Symmetry A" KE= 4.263254623388D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.821823 595.073812 2 O -101.555768 137.005527 3 O -62.476196 116.676187 4 O -56.296037 116.512954 5 O -56.292093 116.520372 6 O -56.291997 116.520658 7 O -10.254010 15.960185 8 O -10.249571 15.959721 9 O -9.469689 21.497140 10 O -8.694850 28.029090 11 O -7.234236 20.534534 12 O -7.224629 20.551010 13 O -7.224352 20.551452 14 O -6.526018 25.954980 15 O -6.513374 25.987312 16 O -6.513057 25.988108 17 O -2.636210 21.475426 18 O -2.632691 21.492027 19 O -2.632426 21.493730 20 O -2.622386 21.519642 21 O -2.622377 21.520675 22 O -0.881612 2.232194 23 O -0.819270 2.979631 24 O -0.727952 2.967065 25 O -0.639467 1.666833 26 O -0.514607 0.994929 27 O -0.455782 1.974217 28 O -0.454103 1.363861 29 O -0.421259 1.213761 30 O -0.382192 2.240756 31 O -0.319927 2.394850 32 O -0.316060 2.254757 33 O -0.297518 2.636370 34 O -0.295261 2.624661 35 V -0.042871 2.231821 36 V -0.013281 0.900668 37 V 0.012424 0.957189 38 V 0.020194 0.404155 39 V 0.029141 0.351942 40 V 0.035961 0.629402 41 V 0.054795 0.355192 42 V 0.064278 0.322220 43 V 0.067820 0.325901 44 V 0.068975 0.328005 45 V 0.072998 0.609403 46 V 0.091739 0.693910 47 V 0.100099 0.367503 48 V 0.104023 0.353856 49 V 0.113591 0.413413 50 V 0.138209 0.523687 51 V 0.150767 0.758237 52 V 0.154094 0.488943 53 V 0.175697 0.901159 54 V 0.189039 0.754016 55 V 0.205377 1.107231 56 V 0.215722 1.031655 57 V 0.267186 0.937077 58 V 0.310872 1.522312 59 V 0.325783 1.394823 60 V 0.331924 1.359431 61 V 0.344698 1.488118 62 V 0.361462 1.549480 63 V 0.365239 1.211419 64 V 0.390614 1.353783 65 V 0.399370 1.785566 66 V 0.401080 1.714882 67 V 0.421768 1.636237 68 V 0.428474 1.543734 69 V 0.438778 1.979298 70 V 0.449788 1.522647 71 V 0.460287 1.611039 72 V 0.483239 1.909533 73 V 0.499300 1.447952 74 V 0.506992 1.537192 75 V 0.521196 2.194399 76 V 0.566903 1.745498 77 V 0.576730 1.582721 78 V 0.600058 1.822789 79 V 0.632777 1.836792 80 V 0.663325 2.016992 81 V 0.682855 1.894211 82 V 0.731753 2.073076 83 V 0.746687 1.672190 84 V 0.753014 2.244103 85 V 0.828673 1.736604 86 V 0.843546 2.735672 87 V 0.876261 2.156984 88 V 0.878795 1.499716 89 V 0.952174 2.327840 90 V 1.036334 1.669295 91 V 1.049990 2.741662 92 V 1.130477 2.900747 93 V 1.150560 1.916153 94 V 1.213234 2.611279 95 V 1.225810 2.464359 96 V 1.256774 2.329463 97 V 1.336961 2.759482 98 V 1.596993 2.456228 99 V 1.617312 2.495864 100 V 1.749625 3.504317 101 V 1.788017 4.584948 102 V 1.788491 3.776802 103 V 1.822067 6.385583 104 V 1.835806 6.386509 105 V 1.928765 6.050047 106 V 1.929959 5.663519 107 V 1.947599 5.436113 108 V 1.967993 5.219680 109 V 2.017867 6.261146 110 V 2.112549 4.460914 111 V 2.115621 4.364579 112 V 2.147631 5.884571 113 V 2.178577 4.854218 114 V 2.214209 4.405162 115 V 2.240074 4.271032 116 V 2.290721 5.876413 117 V 2.331178 5.469359 118 V 2.339939 6.545675 119 V 2.370117 5.704701 120 V 2.388466 5.653029 121 V 2.405155 6.678195 122 V 2.434096 5.364330 123 V 2.506664 4.932106 124 V 2.527859 5.427754 125 V 2.629045 5.507875 126 V 2.660378 4.534066 127 V 2.736703 5.075799 128 V 2.774153 5.202404 129 V 2.784194 4.377980 130 V 2.982126 6.409769 131 V 3.083987 6.199474 132 V 3.176098 5.968346 133 V 3.206480 5.764802 134 V 3.219522 5.387844 135 V 3.356982 6.002190 136 V 3.388667 5.316664 137 V 3.409683 5.164633 138 V 3.428632 5.901048 139 V 3.481055 6.235195 140 V 3.514545 5.384455 141 V 3.672815 5.720936 142 V 3.809094 5.764328 143 V 4.160239 6.240599 144 V 4.169753 6.224929 145 V 4.382270 6.981313 146 V 6.188890 20.517566 147 V 6.203917 20.527132 148 V 6.252115 20.534320 149 V 6.282864 20.535851 150 V 6.326855 21.674445 151 V 6.765038 29.440756 152 V 7.552470 30.991450 153 V 7.568053 31.000876 154 V 7.704803 31.190930 155 V 9.756539 37.242389 156 V 23.804882 60.291899 157 V 23.841077 60.311637 158 V 25.882156 44.136093 159 V 25.928633 44.249385 160 V 26.915710 46.549215 161 V 47.982691 178.465047 162 V 215.749940 553.110479 163 V 289.760744 757.817285 164 V 289.776444 757.830183 165 V 289.949294 757.976461 166 V 1020.790400 2598.577545 Total kinetic energy from orbitals= 3.108736854219D+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: C2H4ClBr anti 1-bromo-2-chloroethane Storage needed: 83656 in NPA, 110839 in NBO ( 104857200 available) GSVD: LWork= 7962 too small for GESVD, short by 30353 words or 30353 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99908 -10.12183 2 C 1 S Val( 2S) 1.12516 -0.36157 3 C 1 S Ryd( 3S) 0.00303 0.44073 4 C 1 S Ryd( 4S) 0.00109 0.80171 5 C 1 S Ryd( 5S) 0.00000 23.44579 6 C 1 px Val( 2p) 0.95779 -0.18701 7 C 1 px Ryd( 4p) 0.00373 0.54000 8 C 1 px Ryd( 3p) 0.00089 0.52983 9 C 1 px Ryd( 5p) 0.00013 2.76587 10 C 1 py Val( 2p) 1.08204 -0.16898 11 C 1 py Ryd( 3p) 0.00229 0.50808 12 C 1 py Ryd( 4p) 0.00051 0.55223 13 C 1 py Ryd( 5p) 0.00008 2.73015 14 C 1 pz Val( 2p) 1.23730 -0.14467 15 C 1 pz Ryd( 3p) 0.00235 0.51070 16 C 1 pz Ryd( 4p) 0.00052 0.58124 17 C 1 pz Ryd( 5p) 0.00014 2.80781 18 C 1 dxy Ryd( 3d) 0.00353 1.25246 19 C 1 dxy Ryd( 4d) 0.00009 3.40909 20 C 1 dxz Ryd( 3d) 0.00096 0.96259 21 C 1 dxz Ryd( 4d) 0.00015 3.12292 22 C 1 dyz Ryd( 3d) 0.00243 1.23322 23 C 1 dyz Ryd( 4d) 0.00014 3.47363 24 C 1 dx2y2 Ryd( 3d) 0.00125 1.04570 25 C 1 dx2y2 Ryd( 4d) 0.00015 3.23771 26 C 1 dz2 Ryd( 3d) 0.00280 1.16493 27 C 1 dz2 Ryd( 4d) 0.00011 3.34548 28 C 2 S Cor( 1S) 1.99905 -10.12631 29 C 2 S Val( 2S) 1.10696 -0.35223 30 C 2 S Ryd( 3S) 0.00334 0.50547 31 C 2 S Ryd( 4S) 0.00059 0.69107 32 C 2 S Ryd( 5S) 0.00001 23.43189 33 C 2 px Val( 2p) 0.93068 -0.17949 34 C 2 px Ryd( 3p) 0.00411 0.49314 35 C 2 px Ryd( 4p) 0.00064 0.82815 36 C 2 px Ryd( 5p) 0.00021 2.55620 37 C 2 py Val( 2p) 1.06613 -0.16689 38 C 2 py Ryd( 3p) 0.00159 0.44906 39 C 2 py Ryd( 4p) 0.00064 0.80634 40 C 2 py Ryd( 5p) 0.00012 2.51784 41 C 2 pz Val( 2p) 1.23689 -0.14723 42 C 2 pz Ryd( 3p) 0.00301 0.48978 43 C 2 pz Ryd( 4p) 0.00041 0.87177 44 C 2 pz Ryd( 5p) 0.00023 2.55071 45 C 2 dxy Ryd( 3d) 0.00326 1.35435 46 C 2 dxy Ryd( 4d) 0.00007 3.37484 47 C 2 dxz Ryd( 3d) 0.00130 0.99718 48 C 2 dxz Ryd( 4d) 0.00017 3.08794 49 C 2 dyz Ryd( 3d) 0.00250 1.27741 50 C 2 dyz Ryd( 4d) 0.00013 3.42567 51 C 2 dx2y2 Ryd( 3d) 0.00171 1.08414 52 C 2 dx2y2 Ryd( 4d) 0.00019 3.21531 53 C 2 dz2 Ryd( 3d) 0.00279 1.23473 54 C 2 dz2 Ryd( 4d) 0.00008 3.30055 55 Cl 3 S Cor( 1S) 2.00000 -100.29993 56 Cl 3 S Cor( 2S) 1.99981 -10.45071 57 Cl 3 S Val( 3S) 1.87040 -0.98892 58 Cl 3 S Ryd( 4S) 0.00215 0.77441 59 Cl 3 S Ryd( 5S) 0.00044 1.47070 60 Cl 3 S Ryd( 6S) 0.00000 17.02456 61 Cl 3 S Ryd( 7S) 0.00000 207.75756 62 Cl 3 px Cor( 2p) 1.99996 -7.22568 63 Cl 3 px Val( 3p) 1.49554 -0.29765 64 Cl 3 px Ryd( 4p) 0.00231 0.41840 65 Cl 3 px Ryd( 5p) 0.00034 0.47353 66 Cl 3 px Ryd( 6p) 0.00001 6.05958 67 Cl 3 px Ryd( 7p) 0.00000 22.38213 68 Cl 3 py Cor( 2p) 1.99998 -7.22318 69 Cl 3 py Val( 3p) 1.70660 -0.30886 70 Cl 3 py Ryd( 4p) 0.00179 0.39891 71 Cl 3 py Ryd( 5p) 0.00026 0.47761 72 Cl 3 py Ryd( 6p) 0.00001 5.57613 73 Cl 3 py Ryd( 7p) 0.00000 22.53060 74 Cl 3 pz Cor( 2p) 1.99999 -7.22016 75 Cl 3 pz Val( 3p) 1.97734 -0.32653 76 Cl 3 pz Ryd( 4p) 0.00137 0.39126 77 Cl 3 pz Ryd( 5p) 0.00022 0.48527 78 Cl 3 pz Ryd( 6p) 0.00000 5.17507 79 Cl 3 pz Ryd( 7p) 0.00000 22.65501 80 Cl 3 dxy Ryd( 3d) 0.00437 0.99502 81 Cl 3 dxy Ryd( 4d) 0.00002 2.58596 82 Cl 3 dxz Ryd( 3d) 0.00098 0.71368 83 Cl 3 dxz Ryd( 4d) 0.00002 2.41852 84 Cl 3 dyz Ryd( 3d) 0.00080 0.68556 85 Cl 3 dyz Ryd( 4d) 0.00001 2.39924 86 Cl 3 dx2y2 Ryd( 3d) 0.00185 0.83780 87 Cl 3 dx2y2 Ryd( 4d) 0.00001 2.51428 88 Cl 3 dz2 Ryd( 3d) 0.00155 0.75109 89 Cl 3 dz2 Ryd( 4d) 0.00001 2.41137 90 H 4 S Val( 1S) 0.78170 0.00484 91 H 4 S Ryd( 2S) 0.00152 0.58552 92 H 4 S Ryd( 3S) 0.00016 2.17623 93 H 4 px Ryd( 2p) 0.00015 1.99559 94 H 4 py Ryd( 2p) 0.00018 2.25680 95 H 4 pz Ryd( 2p) 0.00023 2.49402 96 H 5 S Val( 1S) 0.78170 0.00484 97 H 5 S Ryd( 2S) 0.00152 0.58552 98 H 5 S Ryd( 3S) 0.00016 2.17623 99 H 5 px Ryd( 2p) 0.00015 1.99559 100 H 5 py Ryd( 2p) 0.00018 2.25680 101 H 5 pz Ryd( 2p) 0.00023 2.49402 102 Br 6 S Cor( 1S) 2.00000 -481.58289 103 Br 6 S Cor( 2S) 2.00000 -60.57058 104 Br 6 S Cor( 3S) 1.99985 -11.51364 105 Br 6 S Val( 4S) 1.89617 -1.01329 106 Br 6 S Ryd( 6S) 0.00209 0.94654 107 Br 6 S Ryd( 5S) 0.00064 0.28665 108 Br 6 S Ryd( 7S) 0.00000 14.58639 109 Br 6 S Ryd( 8S) 0.00000 95.47151 110 Br 6 S Ryd( 9S) 0.00000 965.04684 111 Br 6 px Cor( 2p) 2.00000 -56.08399 112 Br 6 px Cor( 3p) 1.99994 -6.72445 113 Br 6 px Val( 4p) 1.43758 -0.27406 114 Br 6 px Ryd( 6p) 0.00248 0.40110 115 Br 6 px Ryd( 5p) 0.00032 0.24923 116 Br 6 px Ryd( 7p) 0.00001 3.72269 117 Br 6 px Ryd( 8p) 0.00000 11.04777 118 Br 6 px Ryd( 9p) 0.00000 284.62438 119 Br 6 py Cor( 2p) 2.00000 -56.08281 120 Br 6 py Cor( 3p) 1.99997 -6.72125 121 Br 6 py Val( 4p) 1.68013 -0.28632 122 Br 6 py Ryd( 6p) 0.00175 0.37801 123 Br 6 py Ryd( 5p) 0.00022 0.25642 124 Br 6 py Ryd( 7p) 0.00001 3.55374 125 Br 6 py Ryd( 8p) 0.00000 11.09600 126 Br 6 py Ryd( 9p) 0.00000 284.62185 127 Br 6 pz Cor( 2p) 2.00000 -56.08142 128 Br 6 pz Cor( 3p) 1.99999 -6.71751 129 Br 6 pz Val( 4p) 1.98227 -0.30441 130 Br 6 pz Ryd( 6p) 0.00102 0.37111 131 Br 6 pz Ryd( 5p) 0.00018 0.27383 132 Br 6 pz Ryd( 7p) 0.00001 3.38747 133 Br 6 pz Ryd( 8p) 0.00000 11.14690 134 Br 6 pz Ryd( 9p) 0.00000 284.62050 135 Br 6 dxy Cor( 3d) 1.99981 -2.63244 136 Br 6 dxy Ryd( 4d) 0.00224 0.99677 137 Br 6 dxy Ryd( 5d) 0.00004 2.00856 138 Br 6 dxy Ryd( 6d) 0.00000 6.06391 139 Br 6 dxz Cor( 3d) 1.99997 -2.62889 140 Br 6 dxz Ryd( 4d) 0.00057 0.74223 141 Br 6 dxz Ryd( 5d) 0.00006 1.85790 142 Br 6 dxz Ryd( 6d) 0.00000 6.03081 143 Br 6 dyz Cor( 3d) 1.99998 -2.62579 144 Br 6 dyz Ryd( 4d) 0.00054 0.71680 145 Br 6 dyz Ryd( 5d) 0.00003 1.78805 146 Br 6 dyz Ryd( 6d) 0.00000 6.03156 147 Br 6 dx2y2 Cor( 3d) 1.99994 -2.63256 148 Br 6 dx2y2 Ryd( 4d) 0.00102 0.83528 149 Br 6 dx2y2 Ryd( 5d) 0.00001 1.96998 150 Br 6 dx2y2 Ryd( 6d) 0.00000 6.04325 151 Br 6 dz2 Cor( 3d) 1.99992 -2.62555 152 Br 6 dz2 Ryd( 4d) 0.00078 0.78527 153 Br 6 dz2 Ryd( 5d) 0.00002 1.85354 154 Br 6 dz2 Ryd( 6d) 0.00000 6.05098 155 H 7 S Val( 1S) 0.77760 0.00966 156 H 7 S Ryd( 2S) 0.00162 0.57613 157 H 7 S Ryd( 3S) 0.00017 2.17351 158 H 7 px Ryd( 2p) 0.00016 1.95735 159 H 7 py Ryd( 2p) 0.00017 2.23394 160 H 7 pz Ryd( 2p) 0.00024 2.49254 161 H 8 S Val( 1S) 0.77760 0.00966 162 H 8 S Ryd( 2S) 0.00162 0.57613 163 H 8 S Ryd( 3S) 0.00017 2.17351 164 H 8 px Ryd( 2p) 0.00016 1.95735 165 H 8 py Ryd( 2p) 0.00017 2.23394 166 H 8 pz Ryd( 2p) 0.00024 2.49254 WARNING: Population inversion found on atom C 1 Population inversion found on atom Br 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.42775 1.99908 4.40229 0.02638 6.42775 C 2 -0.36680 1.99905 4.34065 0.02710 6.36680 Cl 3 -0.06813 9.99974 7.04988 0.01851 17.06813 H 4 0.21607 0.00000 0.78170 0.00223 0.78393 H 5 0.21607 0.00000 0.78170 0.00223 0.78393 Br 6 -0.00955 27.99936 6.99615 0.01403 35.00955 H 7 0.22004 0.00000 0.77760 0.00236 0.77996 H 8 0.22004 0.00000 0.77760 0.00236 0.77996 ======================================================================= * Total * 0.00000 41.99723 25.90756 0.09521 68.00000 Natural Population -------------------------------------------------------- Core 41.99723 ( 99.9934% of 42) Valence 25.90756 ( 99.6445% of 26) Natural Minimal Basis 67.90479 ( 99.8600% of 68) Natural Rydberg Basis 0.09521 ( 0.1400% of 68) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.28)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.11)2p( 3.23)3p( 0.01)3d( 0.01) Cl 3 [core]3S( 1.87)3p( 5.18)3d( 0.01)4p( 0.01) H 4 1S( 0.78) H 5 1S( 0.78) Br 6 [core]4S( 1.90)4p( 5.10)4d( 0.01)6p( 0.01) H 7 1S( 0.78) H 8 1S( 0.78) 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 67.79415 0.20585 21 7 0 6 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 41.99724 ( 99.993% of 42) Valence Lewis 25.79691 ( 99.219% of 26) ================== ============================ Total Lewis 67.79415 ( 99.697% of 68) ----------------------------------------------------- Valence non-Lewis 0.15767 ( 0.232% of 68) Rydberg non-Lewis 0.04818 ( 0.071% of 68) ================== ============================ Total non-Lewis 0.20585 ( 0.303% of 68) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99581) BD ( 1) C 1 - C 2 ( 49.89%) 0.7064* C 1 s( 31.79%)p 2.14( 68.05%)d 0.00( 0.15%) 0.0001 0.5632 -0.0211 0.0171 0.0003 0.6651 -0.0232 -0.0089 0.0057 -0.4872 0.0078 0.0025 -0.0030 -0.0000 0.0000 -0.0000 0.0000 -0.0299 -0.0047 0.0000 -0.0000 0.0000 -0.0000 0.0038 0.0047 -0.0243 0.0006 ( 50.11%) 0.7078* C 2 s( 31.53%)p 2.17( 68.32%)d 0.00( 0.15%) 0.0001 0.5609 -0.0236 0.0118 0.0002 -0.6735 0.0194 -0.0058 -0.0077 0.4785 -0.0055 0.0007 0.0034 0.0000 0.0000 -0.0000 -0.0000 -0.0304 -0.0044 0.0000 -0.0000 -0.0000 -0.0000 0.0022 0.0056 -0.0237 0.0006 2. (1.97719) BD ( 1) C 1 -Br 6 ( 47.51%) 0.6893* C 1 s( 16.64%)p 4.99( 82.97%)d 0.02( 0.39%) 0.0001 -0.4064 0.0264 0.0240 0.0007 0.7355 0.0014 -0.0261 -0.0050 0.5359 0.0264 -0.0145 -0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0497 0.0066 0.0000 -0.0000 0.0000 -0.0000 -0.0064 0.0003 0.0357 -0.0067 ( 52.49%) 0.7245*Br 6 s( 10.97%)p 8.09( 88.73%)d 0.03( 0.30%) -0.0000 -0.0000 -0.0002 -0.3284 0.0427 -0.0041 0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.7531 0.0401 0.0039 -0.0003 -0.0004 0.0000 -0.0000 -0.0001 -0.5635 0.0325 0.0026 -0.0013 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0447 -0.0008 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0153 -0.0000 -0.0001 -0.0000 0.0268 0.0010 0.0006 3. (1.98790) BD ( 1) C 1 - H 7 ( 61.41%) 0.7837* C 1 s( 25.88%)p 2.86( 73.99%)d 0.00( 0.13%) -0.0000 0.5084 0.0187 0.0010 0.0001 -0.0738 0.0078 -0.0008 0.0005 0.4848 -0.0089 0.0070 -0.0011 0.7064 0.0091 0.0130 0.0011 -0.0027 -0.0000 -0.0022 -0.0012 0.0273 0.0068 -0.0022 -0.0055 0.0201 0.0043 ( 38.59%) 0.6212* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0038 -0.0002 0.0032 -0.0086 -0.0147 4. (1.98790) BD ( 1) C 1 - H 8 ( 61.41%) 0.7837* C 1 s( 25.88%)p 2.86( 73.99%)d 0.00( 0.13%) -0.0000 0.5084 0.0187 0.0010 0.0001 -0.0738 0.0078 -0.0008 0.0005 0.4848 -0.0089 0.0070 -0.0011 -0.7064 -0.0091 -0.0130 -0.0011 -0.0027 -0.0000 0.0022 0.0012 -0.0273 -0.0068 -0.0022 -0.0055 0.0201 0.0043 ( 38.59%) 0.6212* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0038 -0.0002 0.0032 -0.0086 0.0147 5. (1.98111) BD ( 1) C 2 -Cl 3 ( 44.11%) 0.6642* C 2 s( 18.03%)p 4.53( 81.62%)d 0.02( 0.36%) -0.0001 0.4235 -0.0269 -0.0149 -0.0009 0.7294 -0.0227 0.0230 -0.0072 0.5316 0.0105 0.0214 -0.0008 -0.0000 -0.0000 0.0000 -0.0000 0.0466 -0.0022 -0.0000 -0.0000 0.0000 0.0000 0.0077 -0.0001 -0.0361 0.0055 ( 55.89%) 0.7476*Cl 3 s( 14.59%)p 5.82( 84.88%)d 0.04( 0.54%) 0.0000 0.0002 0.3797 0.0406 0.0045 0.0000 -0.0000 -0.0001 -0.7356 0.0323 0.0094 0.0003 -0.0001 -0.0000 -0.5529 0.0274 0.0069 -0.0010 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0604 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0197 -0.0009 -0.0366 0.0004 6. (1.98726) BD ( 1) C 2 - H 4 ( 61.29%) 0.7829* C 2 s( 25.31%)p 2.95( 74.56%)d 0.00( 0.13%) -0.0000 0.5028 0.0196 -0.0001 0.0001 0.0678 -0.0060 -0.0024 -0.0011 -0.4916 0.0036 0.0067 0.0008 0.7063 0.0167 -0.0107 0.0013 -0.0015 -0.0007 0.0029 0.0004 -0.0266 -0.0066 -0.0022 -0.0058 0.0209 0.0038 ( 38.71%) 0.6222* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0040 -0.0003 -0.0035 0.0081 -0.0138 7. (1.98726) BD ( 1) C 2 - H 5 ( 61.29%) 0.7829* C 2 s( 25.31%)p 2.95( 74.56%)d 0.00( 0.13%) -0.0000 0.5028 0.0196 -0.0001 0.0001 0.0678 -0.0060 -0.0024 -0.0011 -0.4916 0.0036 0.0067 0.0008 -0.7063 -0.0167 0.0107 -0.0013 -0.0015 -0.0007 -0.0029 -0.0004 0.0266 0.0066 -0.0022 -0.0058 0.0209 0.0038 ( 38.71%) 0.6222* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0040 -0.0003 -0.0035 0.0081 0.0138 8. (1.99909) CR ( 1) C 1 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 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 9. (1.99905) CR ( 1) C 2 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 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 10. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 11. (1.99981) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 12. (1.99996) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0002 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 13. (1.99998) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 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 14. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 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 15. (2.00000) CR ( 1)Br 6 s(100.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 2)Br 6 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 17. (1.99985) CR ( 3)Br 6 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 4)Br 6 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 19. (1.99994) CR ( 5)Br 6 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 20. (2.00000) CR ( 6)Br 6 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 21. (1.99997) CR ( 7)Br 6 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 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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. (2.00000) CR ( 8)Br 6 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 23. (1.99999) CR ( 9)Br 6 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 24. (1.99981) CR (10)Br 6 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 -0.0002 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 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 25. (1.99997) CR (11)Br 6 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 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 26. (1.99998) CR (12)Br 6 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 27. (1.99994) CR (13)Br 6 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 0.0002 -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 28. (1.99992) CR (14)Br 6 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 29. (1.99722) LP ( 1)Cl 3 s( 84.51%)p 0.18( 15.48%)d 0.00( 0.01%) -0.0000 -0.0001 0.9193 -0.0096 -0.0005 -0.0000 -0.0000 0.0001 0.2362 -0.0120 0.0018 -0.0001 0.0004 0.0000 0.3143 -0.0071 0.0007 -0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0007 0.0035 0.0013 30. (1.97802) LP ( 2)Cl 3 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 -0.0001 0.9998 0.0136 0.0031 0.0006 -0.0001 0.0000 0.0000 -0.0112 0.0012 -0.0043 -0.0008 0.0000 0.0000 0.0000 0.0000 31. (1.96481) LP ( 3)Cl 3 s( 1.02%)p96.82( 98.96%)d 0.02( 0.02%) -0.0000 -0.0002 0.1011 0.0017 -0.0009 0.0000 0.0000 0.0001 0.6305 0.0061 0.0026 -0.0010 -0.0001 0.0001 -0.7694 -0.0111 -0.0013 0.0001 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0038 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0124 0.0003 -0.0001 0.0005 32. (1.99814) LP ( 1)Br 6 s( 87.87%)p 0.14( 12.13%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0001 0.9373 0.0080 -0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.1882 0.0105 0.0017 0.0008 -0.0000 -0.0000 0.0000 -0.0000 -0.2929 0.0054 0.0012 0.0006 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0030 -0.0007 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0005 -0.0003 -0.0002 0.0000 0.0010 0.0006 0.0002 33. (1.98289) LP ( 2)Br 6 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 0.0149 0.0018 0.0005 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0089 -0.0010 -0.0004 -0.0001 0.0023 0.0020 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.97139) LP ( 3)Br 6 s( 1.32%)p74.59( 98.67%)d 0.01( 0.01%) -0.0000 -0.0000 -0.0002 0.1150 -0.0010 -0.0010 -0.0003 -0.0000 -0.0000 -0.0000 -0.0001 -0.6266 -0.0068 -0.0015 0.0012 0.0003 -0.0000 0.0000 -0.0001 0.7706 0.0120 0.0010 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0030 -0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0098 -0.0003 0.0006 0.0000 0.0002 0.0004 -0.0001 35. (0.00461) RY*( 1) C 1 s( 17.40%)p 3.85( 67.03%)d 0.90( 15.58%) -0.0000 0.0082 0.4071 -0.0904 0.0023 0.0222 0.7947 0.1287 -0.0422 -0.0348 0.1073 0.0017 0.0841 0.0000 0.0000 0.0000 0.0000 0.1458 -0.0550 -0.0000 -0.0000 0.0000 0.0000 -0.3549 -0.0349 0.0558 0.0342 36. (0.00277) RY*( 2) C 1 s( 0.00%)p 1.00( 69.24%)d 0.44( 30.76%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 0.8209 -0.1302 0.0399 -0.0000 0.0000 -0.4824 -0.0041 -0.2675 0.0575 -0.0000 -0.0000 0.0000 0.0000 37. (0.00192) RY*( 3) C 1 s( 2.94%)p22.57( 66.39%)d10.43( 30.67%) 0.0000 0.0110 0.1493 0.0837 0.0019 -0.0351 0.0698 0.0403 0.0288 -0.0071 0.8095 -0.0010 0.0091 0.0000 0.0000 0.0000 0.0000 -0.2698 -0.0398 -0.0000 -0.0000 0.0000 0.0000 0.4603 -0.1265 -0.0666 0.0002 38. (0.00146) RY*( 4) C 1 s( 0.00%)p 1.00( 28.60%)d 2.50( 71.40%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0300 0.4378 -0.0479 0.3018 -0.0000 0.0000 0.4463 -0.3143 0.6356 0.1100 0.0000 0.0000 -0.0000 0.0000 39. (0.00109) RY*( 5) C 1 s( 33.87%)p 0.79( 26.74%)d 1.16( 39.38%) 0.0000 0.0068 0.5650 -0.1389 0.0137 -0.0298 -0.3982 0.1402 -0.0130 -0.0411 -0.0390 -0.2644 0.1229 0.0000 0.0000 0.0000 0.0000 -0.4466 0.0087 -0.0000 -0.0000 0.0000 0.0000 -0.2692 -0.0407 0.3428 -0.0519 40. (0.00055) RY*( 6) C 1 s( 25.43%)p 1.81( 45.97%)d 1.13( 28.61%) 0.0000 0.0063 -0.0953 0.4938 -0.0364 -0.0295 0.3177 -0.2608 -0.2783 -0.0266 -0.2978 -0.3226 0.1376 0.0000 0.0000 0.0000 0.0000 -0.3010 -0.0726 -0.0000 -0.0000 0.0000 0.0000 0.2865 -0.0867 0.2911 -0.1260 41. (0.00045) RY*( 7) C 1 s( 34.90%)p 0.88( 30.66%)d 0.99( 34.44%) -0.0000 -0.0102 0.5845 0.0171 -0.0832 0.0247 -0.0777 0.0001 -0.1241 -0.0093 -0.3306 0.4034 0.1116 0.0000 0.0000 0.0000 0.0000 0.2330 0.0303 -0.0000 -0.0000 0.0000 0.0000 0.5063 -0.0820 -0.1360 -0.0873 42. (0.00011) RY*( 8) C 1 s( 51.42%)p 0.43( 22.19%)d 0.51( 26.38%) 0.0000 0.0013 0.1153 0.7055 -0.0566 -0.0090 -0.2670 0.1227 -0.2163 0.0085 0.2135 0.0119 0.2071 0.0000 0.0000 0.0000 0.0000 0.3021 -0.0961 -0.0000 -0.0000 0.0000 0.0000 -0.3556 0.0201 -0.1910 0.0060 43. (0.00007) RY*( 9) C 1 s( 0.00%)p 1.00( 91.77%)d 0.09( 8.23%) 44. (0.00001) RY*(10) C 1 s( 5.25%)p16.53( 86.75%)d 1.52( 8.00%) 45. (0.00000) RY*(11) C 1 s( 12.95%)p 6.26( 81.09%)d 0.46( 5.96%) 46. (0.00001) RY*(12) C 1 s( 3.40%)p17.26( 58.71%)d11.14( 37.89%) 47. (0.00000) RY*(13) C 1 s( 99.44%)p 0.00( 0.29%)d 0.00( 0.27%) 48. (0.00000) RY*(14) C 1 s( 1.10%)p 0.79( 0.87%)d88.75( 98.03%) 49. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 87.72%)d 0.14( 12.28%) 50. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 13.74%)d 6.28( 86.26%) 51. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 7.40%)d12.52( 92.60%) 52. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 1.69%)d58.23( 98.31%) 53. (0.00000) RY*(19) C 1 s( 7.52%)p12.05( 90.69%)d 0.24( 1.79%) 54. (0.00000) RY*(20) C 1 s( 1.13%)p 0.74( 0.83%)d86.75( 98.04%) 55. (0.00000) RY*(21) C 1 s( 2.26%)p 9.50( 21.44%)d33.82( 76.31%) 56. (0.00000) RY*(22) C 1 s( 0.79%)p 1.51( 1.19%)d99.99( 98.02%) 57. (0.00469) RY*( 1) C 2 s( 9.66%)p 6.68( 64.54%)d 2.67( 25.81%) -0.0000 0.0000 0.3102 -0.0187 0.0001 -0.0343 -0.7856 0.0402 0.0877 0.0199 -0.0854 -0.0292 -0.0956 0.0000 0.0000 0.0000 0.0000 0.2338 -0.0745 0.0000 0.0000 -0.0000 -0.0000 -0.4399 -0.0103 0.0556 0.0337 58. (0.00314) RY*( 2) C 2 s( 0.00%)p 1.00( 58.80%)d 0.70( 41.20%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0056 0.7515 0.1511 -0.0185 0.0000 -0.0000 0.5427 -0.0267 0.3366 -0.0590 0.0000 0.0000 -0.0000 -0.0000 59. (0.00229) RY*( 3) C 2 s( 5.12%)p12.34( 63.20%)d 6.18( 31.68%) 0.0000 0.0026 0.0580 0.2187 0.0014 0.0163 -0.2442 -0.0430 -0.0393 0.0012 -0.7452 -0.1132 0.0230 0.0000 0.0000 -0.0000 0.0000 -0.1994 -0.0528 0.0000 0.0000 -0.0000 -0.0000 0.5014 -0.1417 -0.0524 -0.0039 60. (0.00197) RY*( 4) C 2 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0319 -0.5334 -0.1369 -0.3388 -0.0000 0.0000 0.4067 -0.2889 0.5703 0.0830 0.0000 0.0000 -0.0000 -0.0000 61. (0.00168) RY*( 5) C 2 s( 57.89%)p 0.36( 20.83%)d 0.37( 21.29%) 0.0000 0.0112 0.7607 0.0036 0.0013 0.0322 0.3624 0.1244 0.0028 0.0523 -0.0683 -0.1759 -0.1485 0.0000 0.0000 -0.0000 0.0000 -0.3132 -0.0494 0.0000 0.0000 -0.0000 -0.0000 -0.1658 -0.0939 0.2737 -0.0325 62. (0.00054) RY*( 6) C 2 s( 19.46%)p 2.78( 54.01%)d 1.36( 26.54%) 0.0000 0.0035 0.0349 0.4369 -0.0490 0.0145 -0.2494 -0.3334 0.2727 0.0243 0.5087 -0.0622 -0.1699 0.0000 0.0000 -0.0000 0.0000 -0.2106 -0.0515 0.0000 0.0000 -0.0000 -0.0000 0.3402 -0.0859 0.2744 -0.1412 63. (0.00046) RY*( 7) C 2 s( 24.70%)p 0.76( 18.72%)d 2.29( 56.58%) -0.0000 -0.0084 0.4789 -0.1094 -0.0754 -0.0410 0.0387 0.0226 0.0043 -0.0045 0.1419 0.3998 -0.0585 0.0000 0.0000 0.0000 0.0000 0.5083 -0.0153 0.0000 0.0000 -0.0000 -0.0000 0.4743 -0.0554 -0.2799 -0.0271 64. (0.00012) RY*( 8) C 2 s( 45.24%)p 0.73( 33.19%)d 0.48( 21.57%) 0.0000 0.0034 -0.0892 0.6627 -0.0729 -0.0006 0.2736 0.2271 0.3337 -0.0160 -0.1737 -0.0281 -0.2508 0.0000 0.0000 -0.0000 0.0000 0.3427 -0.0978 0.0000 0.0000 -0.0000 -0.0000 -0.2309 0.0517 -0.1762 -0.0408 65. (0.00002) RY*( 9) C 2 s( 0.00%)p 1.00( 78.50%)d 0.27( 21.50%) 66. (0.00002) RY*(10) C 2 s( 2.89%)p28.72( 83.15%)d 4.82( 13.95%) 67. (0.00000) RY*(11) C 2 s( 99.19%)p 0.00( 0.19%)d 0.01( 0.61%) 68. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 81.91%)d 0.22( 18.09%) 69. (0.00000) RY*(13) C 2 s( 2.62%)p31.65( 82.82%)d 5.56( 14.56%) 70. (0.00000) RY*(14) C 2 s( 0.99%)p 2.46( 2.42%)d97.85( 96.59%) 71. (0.00000) RY*(15) C 2 s( 11.11%)p 7.74( 85.95%)d 0.27( 2.94%) 72. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 22.45%)d 3.45( 77.55%) 73. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 15.51%)d 5.45( 84.49%) 74. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 1.07%)d92.22( 98.93%) 75. (0.00000) RY*(19) C 2 s( 14.31%)p 5.50( 78.79%)d 0.48( 6.89%) 76. (0.00000) RY*(20) C 2 s( 1.10%)p 1.60( 1.76%)d88.13( 97.13%) 77. (0.00000) RY*(21) C 2 s( 4.54%)p 2.25( 10.19%)d18.79( 85.27%) 78. (0.00000) RY*(22) C 2 s( 0.99%)p 1.05( 1.04%)d99.15( 97.97%) 79. (0.00249) RY*( 1)Cl 3 s( 0.00%)p 1.00( 43.75%)d 1.29( 56.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0003 0.6192 -0.2321 0.0074 0.0100 0.0000 0.0000 0.5104 0.0593 0.5463 -0.0081 0.0000 0.0000 0.0000 0.0000 80. (0.00247) RY*( 2)Cl 3 s( 1.38%)p36.32( 50.28%)d34.92( 48.33%) 0.0000 0.0000 -0.0045 0.0874 -0.0781 -0.0098 -0.0000 -0.0000 0.0160 0.4942 0.0775 -0.0151 0.0036 -0.0000 0.0117 -0.4474 0.2271 0.0100 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1030 -0.0273 0.0000 0.0000 0.0000 0.0000 0.6790 0.0303 -0.0996 0.0103 81. (0.00121) RY*( 3)Cl 3 s( 32.89%)p 1.49( 49.10%)d 0.55( 18.01%) 0.0000 0.0000 -0.0088 -0.1032 0.5641 0.0017 -0.0001 -0.0000 0.0428 0.5149 -0.2383 0.0113 -0.0077 -0.0000 0.0319 0.3840 -0.1322 0.0335 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3337 0.0656 0.0000 0.0000 0.0000 0.0000 0.0430 0.0050 -0.2488 -0.0262 82. (0.00042) RY*( 4)Cl 3 s( 21.47%)p 1.72( 36.94%)d 1.94( 41.59%) 0.0000 0.0000 -0.0164 0.3695 -0.2785 0.0191 -0.0002 -0.0000 0.0444 0.1083 0.5428 0.0375 0.0282 -0.0000 0.0418 0.0301 -0.2348 -0.0319 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6300 -0.0974 0.0000 0.0000 0.0000 0.0000 -0.0429 -0.0059 -0.0859 -0.0159 83. (0.00023) RY*( 5)Cl 3 s( 0.00%)p 1.00( 50.81%)d 0.97( 49.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.4468 0.5447 0.1034 0.0301 0.0000 0.0000 -0.6074 0.1772 0.2692 -0.1380 0.0000 0.0000 0.0000 0.0000 84. (0.00005) RY*( 6)Cl 3 s( 34.34%)p 1.74( 59.59%)d 0.18( 6.08%) 85. (0.00002) RY*( 7)Cl 3 s( 26.81%)p 1.32( 35.44%)d 1.41( 37.75%) 86. (0.00000) RY*( 8)Cl 3 s( 0.24%)p99.99( 99.50%)d 1.09( 0.26%) 87. (0.00000) RY*( 9)Cl 3 s( 27.24%)p 1.09( 29.82%)d 1.58( 42.94%) 88. (0.00000) RY*(10)Cl 3 s( 99.65%)p 0.00( 0.26%)d 0.00( 0.09%) 89. (0.00000) RY*(11)Cl 3 s( 3.64%)p26.24( 95.63%)d 0.20( 0.73%) 90. (0.00000) RY*(12)Cl 3 s( 0.06%)p99.99( 99.85%)d 1.30( 0.08%) 91. (0.00000) RY*(13)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 92. (0.00000) RY*(14)Cl 3 s( 0.19%)p99.99( 38.20%)d99.99( 61.61%) 93. (0.00000) RY*(15)Cl 3 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 94. (0.00000) RY*(16)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 95. (0.00000) RY*(17)Cl 3 s( 29.20%)p 1.85( 53.97%)d 0.58( 16.83%) 96. (0.00000) RY*(18)Cl 3 s( 1.61%)p 3.05( 4.90%)d58.17( 93.50%) 97. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 66.62%)d 0.50( 33.38%) 98. (0.00000) RY*(20)Cl 3 s( 0.00%)p 1.00( 4.16%)d23.07( 95.84%) 99. (0.00000) RY*(21)Cl 3 s( 0.00%)p 1.00( 34.21%)d 1.92( 65.79%) 100. (0.00000) RY*(22)Cl 3 s( 0.00%)p 1.00( 1.02%)d96.62( 98.98%) 101. (0.00000) RY*(23)Cl 3 s( 3.03%)p31.31( 94.91%)d 0.68( 2.06%) 102. (0.00000) RY*(24)Cl 3 s( 0.01%)p 1.00( 2.20%)d44.46( 97.80%) 103. (0.00000) RY*(25)Cl 3 s( 17.72%)p 2.57( 45.52%)d 2.07( 36.75%) 104. (0.00000) RY*(26)Cl 3 s( 0.40%)p11.54( 4.57%)d99.99( 95.03%) 105. (0.00158) RY*( 1) H 4 s( 96.97%)p 0.03( 3.03%) -0.0056 0.9847 -0.0020 0.0581 0.1580 -0.0447 106. (0.00021) RY*( 2) H 4 s( 59.06%)p 0.69( 40.94%) 0.0023 0.0405 0.7674 -0.5450 0.0513 0.3313 107. (0.00012) RY*( 3) H 4 s( 17.93%)p 4.58( 82.07%) -0.0002 -0.1279 0.4036 0.6834 0.5835 0.1146 108. (0.00008) RY*( 4) H 4 s( 19.73%)p 4.07( 80.27%) 109. (0.00005) RY*( 5) H 4 s( 6.35%)p14.76( 93.65%) 110. (0.00158) RY*( 1) H 5 s( 96.97%)p 0.03( 3.03%) -0.0056 0.9847 -0.0020 0.0581 0.1580 0.0447 111. (0.00021) RY*( 2) H 5 s( 59.06%)p 0.69( 40.94%) 0.0023 0.0405 0.7674 -0.5450 0.0513 -0.3313 112. (0.00012) RY*( 3) H 5 s( 17.93%)p 4.58( 82.07%) -0.0002 -0.1279 0.4036 0.6834 0.5835 -0.1146 113. (0.00008) RY*( 4) H 5 s( 19.73%)p 4.07( 80.27%) 114. (0.00005) RY*( 5) H 5 s( 6.35%)p14.76( 93.65%) 115. (0.00163) RY*( 1)Br 6 s( 18.31%)p 2.73( 50.02%)d 1.73( 31.67%) -0.0000 0.0000 -0.0000 0.0012 0.1108 0.4130 0.0136 -0.0002 -0.0000 -0.0000 -0.0000 0.0062 0.3846 0.2497 -0.0111 0.0119 -0.0006 -0.0000 -0.0000 0.0086 -0.4432 0.3046 -0.0136 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1095 0.0940 -0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.5416 -0.0196 0.0114 -0.0000 0.0276 -0.0328 0.0046 116. (0.00148) RY*( 2)Br 6 s( 0.00%)p 1.00( 44.60%)d 1.24( 55.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0036 0.6069 -0.2779 0.0129 0.0170 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.4364 -0.1217 0.0157 -0.0000 -0.5842 0.0826 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. (0.00104) RY*( 3)Br 6 s( 33.37%)p 1.41( 47.04%)d 0.59( 19.59%) 0.0000 -0.0000 0.0000 -0.0084 -0.0051 0.5774 -0.0142 0.0011 0.0001 0.0000 0.0000 -0.0367 -0.5839 0.3343 0.0083 0.0116 0.0000 0.0000 0.0000 -0.0269 -0.1147 0.0411 -0.0231 0.0016 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1343 0.1209 -0.0045 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.3323 0.0185 -0.0004 0.0000 -0.2280 -0.0205 0.0046 118. (0.00039) RY*( 4)Br 6 s( 13.91%)p 2.84( 39.44%)d 3.35( 46.65%) -0.0000 0.0000 -0.0000 0.0115 0.3211 0.1888 -0.0128 -0.0037 -0.0001 -0.0000 -0.0000 0.0440 0.3114 0.4087 0.0503 0.0289 0.0005 -0.0000 -0.0000 0.0401 0.1960 -0.2871 -0.0501 -0.0089 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6394 0.0841 0.0176 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1784 -0.0159 -0.0031 -0.0000 0.0339 0.1306 0.0007 119. (0.00029) RY*( 5)Br 6 s( 0.00%)p 1.00( 32.53%)d 2.07( 67.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0121 0.3426 0.4431 0.1023 0.0312 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6651 -0.3434 -0.0207 -0.0000 -0.2444 0.2328 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00005) RY*( 6)Br 6 s( 8.42%)p 8.08( 68.00%)d 2.80( 23.58%) 121. (0.00000) RY*( 7)Br 6 s( 27.45%)p 2.33( 63.85%)d 0.32( 8.70%) 122. (0.00001) RY*( 8)Br 6 s( 0.08%)p99.99( 99.38%)d 7.29( 0.55%) 123. (0.00000) RY*( 9)Br 6 s( 0.02%)p99.99( 99.90%)d 3.79( 0.08%) 124. (0.00000) RY*(10)Br 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 125. (0.00001) RY*(11)Br 6 s( 12.66%)p 4.18( 52.91%)d 2.72( 34.43%) 126. (0.00000) RY*(12)Br 6 s( 99.67%)p 0.00( 0.23%)d 0.00( 0.10%) 127. (0.00000) RY*(13)Br 6 s( 0.58%)p99.99( 99.03%)d 0.66( 0.38%) 128. (0.00000) RY*(14)Br 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 129. (0.00000) RY*(15)Br 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 130. (0.00000) RY*(16)Br 6 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 131. (0.00001) RY*(17)Br 6 s( 0.00%)p 1.00( 69.83%)d 0.43( 30.17%) 132. (0.00000) RY*(18)Br 6 s( 0.00%)p 1.00( 99.30%)d 0.01( 0.70%) 133. (0.00000) RY*(19)Br 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 134. (0.00000) RY*(20)Br 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 135. (0.00000) RY*(21)Br 6 s(100.00%) 136. (0.00000) RY*(22)Br 6 s( 2.38%)p 0.88( 2.09%)d40.11( 95.53%) 137. (0.00000) RY*(23)Br 6 s( 0.01%)p 1.00( 0.08%)d99.99( 99.91%) 138. (0.00000) RY*(24)Br 6 s( 78.24%)p 0.18( 13.84%)d 0.10( 7.92%) 139. (0.00000) RY*(25)Br 6 s( 0.00%)p 1.00( 15.43%)d 5.48( 84.57%) 140. (0.00000) RY*(26)Br 6 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 141. (0.00000) RY*(27)Br 6 s( 0.00%)p 1.00( 35.77%)d 1.80( 64.23%) 142. (0.00000) RY*(28)Br 6 s( 0.00%)p 1.00( 2.59%)d37.66( 97.41%) 143. (0.00000) RY*(29)Br 6 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 144. (0.00001) RY*(30)Br 6 s( 0.51%)p80.23( 40.99%)d99.99( 58.50%) 145. (0.00000) RY*(31)Br 6 s( 1.42%)p 7.07( 10.03%)d62.43( 88.56%) 146. (0.00000) RY*(32)Br 6 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 147. (0.00001) RY*(33)Br 6 s( 2.59%)p 3.22( 8.35%)d34.39( 89.06%) 148. (0.00001) RY*(34)Br 6 s( 0.23%)p22.70( 5.25%)d99.99( 94.52%) 149. (0.00000) RY*(35)Br 6 s( 0.01%)p 1.00( 0.02%)d99.99( 99.97%) 150. (0.00169) RY*( 1) H 7 s( 96.15%)p 0.04( 3.85%) -0.0053 0.9806 -0.0028 -0.0912 -0.1719 -0.0242 151. (0.00022) RY*( 2) H 7 s( 65.45%)p 0.53( 34.55%) 0.0017 0.0463 0.8077 0.5204 -0.0628 0.2659 152. (0.00011) RY*( 3) H 7 s( 16.82%)p 4.94( 83.18%) 0.0034 -0.1365 0.3868 -0.7708 -0.4122 0.2601 153. (0.00007) RY*( 4) H 7 s( 16.97%)p 4.89( 83.03%) 154. (0.00005) RY*( 5) H 7 s( 4.63%)p20.61( 95.37%) 155. (0.00169) RY*( 1) H 8 s( 96.15%)p 0.04( 3.85%) -0.0053 0.9806 -0.0028 -0.0912 -0.1719 0.0242 156. (0.00022) RY*( 2) H 8 s( 65.45%)p 0.53( 34.55%) 0.0017 0.0463 0.8077 0.5204 -0.0628 -0.2659 157. (0.00011) RY*( 3) H 8 s( 16.82%)p 4.94( 83.18%) 0.0034 -0.1365 0.3868 -0.7708 -0.4122 -0.2601 158. (0.00007) RY*( 4) H 8 s( 16.97%)p 4.89( 83.03%) 159. (0.00005) RY*( 5) H 8 s( 4.63%)p20.61( 95.37%) 160. (0.01756) BD*( 1) C 1 - C 2 ( 50.11%) 0.7078* C 1 s( 31.79%)p 2.14( 68.05%)d 0.00( 0.15%) 0.0001 0.5632 -0.0211 0.0171 0.0003 0.6651 -0.0232 -0.0089 0.0057 -0.4872 0.0078 0.0025 -0.0030 -0.0000 0.0000 -0.0000 0.0000 -0.0299 -0.0047 0.0000 -0.0000 0.0000 -0.0000 0.0038 0.0047 -0.0243 0.0006 ( 49.89%) -0.7064* C 2 s( 31.53%)p 2.17( 68.32%)d 0.00( 0.15%) 0.0001 0.5609 -0.0236 0.0118 0.0002 -0.6735 0.0194 -0.0058 -0.0077 0.4785 -0.0055 0.0007 0.0034 0.0000 0.0000 -0.0000 -0.0000 -0.0304 -0.0044 0.0000 -0.0000 -0.0000 -0.0000 0.0022 0.0056 -0.0237 0.0006 161. (0.03158) BD*( 1) C 1 -Br 6 ( 52.49%) 0.7245* C 1 s( 16.64%)p 4.99( 82.97%)d 0.02( 0.39%) 0.0001 -0.4064 0.0264 0.0240 0.0007 0.7355 0.0014 -0.0261 -0.0050 0.5359 0.0264 -0.0145 -0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0497 0.0066 0.0000 -0.0000 0.0000 -0.0000 -0.0064 0.0003 0.0357 -0.0067 ( 47.51%) -0.6893*Br 6 s( 10.97%)p 8.09( 88.73%)d 0.03( 0.30%) -0.0000 -0.0000 -0.0002 -0.3284 0.0427 -0.0041 0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.7531 0.0401 0.0039 -0.0003 -0.0004 0.0000 -0.0000 -0.0001 -0.5635 0.0325 0.0026 -0.0013 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0447 -0.0008 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0153 -0.0000 -0.0001 -0.0000 0.0268 0.0010 0.0006 162. (0.01744) BD*( 1) C 1 - H 7 ( 38.59%) 0.6212* C 1 s( 25.88%)p 2.86( 73.99%)d 0.00( 0.13%) 0.0000 -0.5084 -0.0187 -0.0010 -0.0001 0.0738 -0.0078 0.0008 -0.0005 -0.4848 0.0089 -0.0070 0.0011 -0.7064 -0.0091 -0.0130 -0.0011 0.0027 0.0000 0.0022 0.0012 -0.0273 -0.0068 0.0022 0.0055 -0.0201 -0.0043 ( 61.41%) -0.7837* H 7 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0038 0.0002 -0.0032 0.0086 0.0147 163. (0.01744) BD*( 1) C 1 - H 8 ( 38.59%) 0.6212* C 1 s( 25.88%)p 2.86( 73.99%)d 0.00( 0.13%) 0.0000 -0.5084 -0.0187 -0.0010 -0.0001 0.0738 -0.0078 0.0008 -0.0005 -0.4848 0.0089 -0.0070 0.0011 0.7064 0.0091 0.0130 0.0011 0.0027 0.0000 -0.0022 -0.0012 0.0273 0.0068 0.0022 0.0055 -0.0201 -0.0043 ( 61.41%) -0.7837* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0038 0.0002 -0.0032 0.0086 -0.0147 164. (0.03235) BD*( 1) C 2 -Cl 3 ( 55.89%) 0.7476* C 2 s( 18.03%)p 4.53( 81.62%)d 0.02( 0.36%) -0.0001 0.4235 -0.0269 -0.0149 -0.0009 0.7294 -0.0227 0.0230 -0.0072 0.5316 0.0105 0.0214 -0.0008 -0.0000 -0.0000 0.0000 -0.0000 0.0466 -0.0022 -0.0000 -0.0000 0.0000 0.0000 0.0077 -0.0001 -0.0361 0.0055 ( 44.11%) -0.6642*Cl 3 s( 14.59%)p 5.82( 84.88%)d 0.04( 0.54%) 0.0000 0.0002 0.3797 0.0406 0.0045 0.0000 -0.0000 -0.0001 -0.7356 0.0323 0.0094 0.0003 -0.0001 -0.0000 -0.5529 0.0274 0.0069 -0.0010 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0604 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0197 -0.0009 -0.0366 0.0004 165. (0.02064) BD*( 1) C 2 - H 4 ( 38.71%) 0.6222* C 2 s( 25.31%)p 2.95( 74.56%)d 0.00( 0.13%) 0.0000 -0.5028 -0.0196 0.0001 -0.0001 -0.0678 0.0060 0.0024 0.0011 0.4916 -0.0036 -0.0067 -0.0008 -0.7063 -0.0167 0.0107 -0.0013 0.0015 0.0007 -0.0029 -0.0004 0.0266 0.0066 0.0022 0.0058 -0.0209 -0.0038 ( 61.29%) -0.7829* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0040 0.0003 0.0035 -0.0081 0.0138 166. (0.02064) BD*( 1) C 2 - H 5 ( 38.71%) 0.6222* C 2 s( 25.31%)p 2.95( 74.56%)d 0.00( 0.13%) 0.0000 -0.5028 -0.0196 0.0001 -0.0001 -0.0678 0.0060 0.0024 0.0011 0.4916 -0.0036 -0.0067 -0.0008 0.7063 0.0167 -0.0107 0.0013 0.0015 0.0007 0.0029 0.0004 -0.0266 -0.0066 0.0022 0.0058 -0.0209 -0.0038 ( 61.29%) -0.7829* H 5 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0040 0.0003 0.0035 -0.0081 -0.0138 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 325.4 90.0 323.1 2.3 -- -- -- 2. BD ( 1) C 1 -Br 6 90.0 216.4 90.0 217.8 1.4 -- -- -- 3. BD ( 1) C 1 - H 7 34.8 97.4 33.7 97.8 1.1 -- -- -- 4. BD ( 1) C 1 - H 8 145.2 97.4 146.3 97.8 1.1 -- -- -- 5. BD ( 1) C 2 -Cl 3 90.0 36.5 90.0 37.9 1.4 -- -- -- 30. LP ( 2)Cl 3 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 3)Cl 3 -- -- 90.0 309.2 -- -- -- -- 33. LP ( 2)Br 6 -- -- 0.0 0.0 -- -- -- -- 34. LP ( 3)Br 6 -- -- 90.0 129.0 -- -- -- -- 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 - C 2 / 80. RY*( 2)Cl 3 0.68 1.31 0.027 2. BD ( 1) C 1 -Br 6 /164. BD*( 1) C 2 -Cl 3 4.48 0.67 0.049 3. BD ( 1) C 1 - H 7 /161. BD*( 1) C 1 -Br 6 0.93 0.59 0.021 3. BD ( 1) C 1 - H 7 /166. BD*( 1) C 2 - H 5 2.58 0.92 0.044 4. BD ( 1) C 1 - H 8 /161. BD*( 1) C 1 -Br 6 0.93 0.59 0.021 4. BD ( 1) C 1 - H 8 /165. BD*( 1) C 2 - H 4 2.58 0.92 0.044 5. BD ( 1) C 2 -Cl 3 /161. BD*( 1) C 1 -Br 6 4.16 0.69 0.048 6. BD ( 1) C 2 - H 4 / 79. RY*( 1)Cl 3 0.66 1.16 0.025 6. BD ( 1) C 2 - H 4 /163. BD*( 1) C 1 - H 8 2.70 0.93 0.045 6. BD ( 1) C 2 - H 4 /164. BD*( 1) C 2 -Cl 3 0.91 0.63 0.022 7. BD ( 1) C 2 - H 5 / 79. RY*( 1)Cl 3 0.66 1.16 0.025 7. BD ( 1) C 2 - H 5 /162. BD*( 1) C 1 - H 7 2.70 0.93 0.045 7. BD ( 1) C 2 - H 5 /164. BD*( 1) C 2 -Cl 3 0.91 0.63 0.022 8. CR ( 1) C 1 / 57. RY*( 1) C 2 0.93 10.74 0.089 8. CR ( 1) C 1 / 64. RY*( 8) C 2 0.56 11.23 0.071 8. CR ( 1) C 1 /161. BD*( 1) C 1 -Br 6 2.27 10.15 0.137 9. CR ( 1) C 2 / 35. RY*( 1) C 1 1.02 10.69 0.093 9. CR ( 1) C 2 / 42. RY*( 8) C 1 0.51 11.16 0.068 9. CR ( 1) C 2 /164. BD*( 1) C 2 -Cl 3 2.44 10.20 0.142 11. CR ( 2)Cl 3 / 57. RY*( 1) C 2 0.60 11.07 0.073 11. CR ( 2)Cl 3 / 59. RY*( 3) C 2 0.55 11.22 0.070 11. CR ( 2)Cl 3 / 61. RY*( 5) C 2 0.56 11.15 0.070 17. CR ( 3)Br 6 / 39. RY*( 5) C 1 0.69 12.25 0.082 29. LP ( 1)Cl 3 / 57. RY*( 1) C 2 0.50 1.54 0.025 29. LP ( 1)Cl 3 / 59. RY*( 3) C 2 0.82 1.69 0.033 29. LP ( 1)Cl 3 / 61. RY*( 5) C 2 0.57 1.62 0.027 30. LP ( 2)Cl 3 / 58. RY*( 2) C 2 1.02 1.00 0.029 30. LP ( 2)Cl 3 /165. BD*( 1) C 2 - H 4 3.21 0.69 0.042 30. LP ( 2)Cl 3 /166. BD*( 1) C 2 - H 5 3.21 0.69 0.042 31. LP ( 3)Cl 3 / 57. RY*( 1) C 2 0.89 0.95 0.026 31. LP ( 3)Cl 3 /160. BD*( 1) C 1 - C 2 3.02 0.68 0.041 31. LP ( 3)Cl 3 /161. BD*( 1) C 1 -Br 6 2.06 0.36 0.024 31. LP ( 3)Cl 3 /165. BD*( 1) C 2 - H 4 0.92 0.70 0.023 31. LP ( 3)Cl 3 /166. BD*( 1) C 2 - H 5 0.92 0.70 0.023 33. LP ( 2)Br 6 / 36. RY*( 2) C 1 0.72 0.91 0.023 33. LP ( 2)Br 6 /162. BD*( 1) C 1 - H 7 2.34 0.68 0.036 33. LP ( 2)Br 6 /163. BD*( 1) C 1 - H 8 2.34 0.68 0.036 34. LP ( 3)Br 6 / 35. RY*( 1) C 1 0.55 0.88 0.020 34. LP ( 3)Br 6 /160. BD*( 1) C 1 - C 2 2.27 0.66 0.035 34. LP ( 3)Br 6 /162. BD*( 1) C 1 - H 7 0.62 0.69 0.019 34. LP ( 3)Br 6 /163. BD*( 1) C 1 - H 8 0.62 0.69 0.019 34. LP ( 3)Br 6 /164. BD*( 1) C 2 -Cl 3 1.77 0.39 0.024 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4ClBr) 1. BD ( 1) C 1 - C 2 1.99581 -0.70351 80(v) 2. BD ( 1) C 1 -Br 6 1.97719 -0.59414 164(v) 3. BD ( 1) C 1 - H 7 1.98790 -0.55734 166(v),161(g) 4. BD ( 1) C 1 - H 8 1.98790 -0.55734 165(v),161(g) 5. BD ( 1) C 2 -Cl 3 1.98111 -0.65762 161(v) 6. BD ( 1) C 2 - H 4 1.98726 -0.55472 163(v),164(g),79(v) 7. BD ( 1) C 2 - H 5 1.98726 -0.55472 162(v),164(g),79(v) 8. CR ( 1) C 1 1.99909 -10.12179 161(g),57(v),64(v) 9. CR ( 1) C 2 1.99905 -10.12629 164(g),35(v),42(v) 10. CR ( 1)Cl 3 2.00000 -100.29993 11. CR ( 2)Cl 3 1.99981 -10.45092 57(v),61(v),59(v) 12. CR ( 3)Cl 3 1.99996 -7.22563 13. CR ( 4)Cl 3 1.99998 -7.22319 14. CR ( 5)Cl 3 1.99999 -7.22018 15. CR ( 1)Br 6 2.00000 -481.58289 16. CR ( 2)Br 6 2.00000 -60.57058 17. CR ( 3)Br 6 1.99985 -11.51377 39(v) 18. CR ( 4)Br 6 2.00000 -56.08399 19. CR ( 5)Br 6 1.99994 -6.72436 20. CR ( 6)Br 6 2.00000 -56.08281 21. CR ( 7)Br 6 1.99997 -6.72126 22. CR ( 8)Br 6 2.00000 -56.08142 23. CR ( 9)Br 6 1.99999 -6.71754 24. CR ( 10)Br 6 1.99981 -2.63244 25. CR ( 11)Br 6 1.99997 -2.62889 26. CR ( 12)Br 6 1.99998 -2.62579 27. CR ( 13)Br 6 1.99994 -2.63256 28. CR ( 14)Br 6 1.99992 -2.62555 29. LP ( 1)Cl 3 1.99722 -0.92171 59(v),61(v),57(v) 30. LP ( 2)Cl 3 1.97802 -0.32657 165(v),166(v),58(v) 31. LP ( 3)Cl 3 1.96481 -0.33344 160(v),161(r),165(v),166(v) 57(v) 32. LP ( 1)Br 6 1.99814 -0.95547 33. LP ( 2)Br 6 1.98289 -0.30450 162(v),163(v),36(v) 34. LP ( 3)Br 6 1.97139 -0.31400 160(v),164(r),162(v),163(v) 35(v) 35. RY*( 1) C 1 0.00461 0.56807 36. RY*( 2) C 1 0.00277 0.60508 37. RY*( 3) C 1 0.00192 0.71033 38. RY*( 4) C 1 0.00146 1.17277 39. RY*( 5) C 1 0.00109 0.73165 40. RY*( 6) C 1 0.00055 1.22275 41. RY*( 7) C 1 0.00045 1.11124 42. RY*( 8) C 1 0.00011 1.03221 43. RY*( 9) C 1 0.00007 0.42757 44. RY*( 10) C 1 0.00001 0.58558 45. RY*( 11) C 1 0.00000 2.21283 46. RY*( 12) C 1 0.00001 0.84185 47. RY*( 13) C 1 0.00000 23.13030 48. RY*( 14) C 1 0.00000 3.35975 49. RY*( 15) C 1 0.00000 2.91213 50. RY*( 16) C 1 0.00000 2.97369 51. RY*( 17) C 1 0.00000 1.24202 52. RY*( 18) C 1 0.00000 3.35475 53. RY*( 19) C 1 0.00000 2.38612 54. RY*( 20) C 1 0.00000 3.32124 55. RY*( 21) C 1 0.00000 1.28136 56. RY*( 22) C 1 0.00000 3.26128 57. RY*( 1) C 2 0.00469 0.61792 58. RY*( 2) C 2 0.00314 0.66995 59. RY*( 3) C 2 0.00229 0.77306 60. RY*( 4) C 2 0.00197 1.03669 61. RY*( 5) C 2 0.00168 0.69976 62. RY*( 6) C 2 0.00054 1.27753 63. RY*( 7) C 2 0.00046 1.24450 64. RY*( 8) C 2 0.00012 1.10664 65. RY*( 9) C 2 0.00002 0.91464 66. RY*( 10) C 2 0.00002 0.58356 67. RY*( 11) C 2 0.00000 23.07766 68. RY*( 12) C 2 0.00000 2.76856 69. RY*( 13) C 2 0.00000 0.65426 70. RY*( 14) C 2 0.00000 3.28335 71. RY*( 15) C 2 0.00000 2.37592 72. RY*( 16) C 2 0.00000 2.59313 73. RY*( 17) C 2 0.00000 1.36321 74. RY*( 18) C 2 0.00000 3.35097 75. RY*( 19) C 2 0.00000 2.40994 76. RY*( 20) C 2 0.00000 3.26522 77. RY*( 21) C 2 0.00000 1.20371 78. RY*( 22) C 2 0.00000 3.25353 79. RY*( 1)Cl 3 0.00249 0.60312 80. RY*( 2)Cl 3 0.00247 0.61001 81. RY*( 3)Cl 3 0.00121 0.66076 82. RY*( 4)Cl 3 0.00042 0.55272 83. RY*( 5)Cl 3 0.00023 0.40426 84. RY*( 6)Cl 3 0.00005 1.36779 85. RY*( 7)Cl 3 0.00002 1.28802 86. RY*( 8)Cl 3 0.00000 22.88567 87. RY*( 9)Cl 3 0.00000 0.96459 88. RY*( 10)Cl 3 0.00000 17.05538 89. RY*( 11)Cl 3 0.00000 4.84129 90. RY*( 12)Cl 3 0.00000 22.71541 91. RY*( 13)Cl 3 0.00000 207.76125 92. RY*( 14)Cl 3 0.00000 0.65468 93. RY*( 15)Cl 3 0.00000 5.28830 94. RY*( 16)Cl 3 0.00000 22.63381 95. RY*( 17)Cl 3 0.00000 0.97528 96. RY*( 18)Cl 3 0.00000 2.38568 97. RY*( 19)Cl 3 0.00000 0.59841 98. RY*( 20)Cl 3 0.00000 2.35496 99. RY*( 21)Cl 3 0.00000 0.62866 100. RY*( 22)Cl 3 0.00000 2.41214 101. RY*( 23)Cl 3 0.00000 5.24952 102. RY*( 24)Cl 3 0.00000 2.44680 103. RY*( 25)Cl 3 0.00000 0.74211 104. RY*( 26)Cl 3 0.00000 2.26773 105. RY*( 1) H 4 0.00158 0.65851 106. RY*( 2) H 4 0.00021 2.18859 107. RY*( 3) H 4 0.00012 1.91372 108. RY*( 4) H 4 0.00008 2.22487 109. RY*( 5) H 4 0.00005 2.51963 110. RY*( 1) H 5 0.00158 0.65851 111. RY*( 2) H 5 0.00021 2.18859 112. RY*( 3) H 5 0.00012 1.91372 113. RY*( 4) H 5 0.00008 2.22487 114. RY*( 5) H 5 0.00005 2.51963 115. RY*( 1)Br 6 0.00163 0.48351 116. RY*( 2)Br 6 0.00148 0.59570 117. RY*( 3)Br 6 0.00104 0.44584 118. RY*( 4)Br 6 0.00039 0.51660 119. RY*( 5)Br 6 0.00029 0.36538 120. RY*( 6)Br 6 0.00005 0.80429 121. RY*( 7)Br 6 0.00000 0.29527 122. RY*( 8)Br 6 0.00001 3.67220 123. RY*( 9)Br 6 0.00000 11.06093 124. RY*( 10)Br 6 0.00000 284.62304 125. RY*( 11)Br 6 0.00001 0.55758 126. RY*( 12)Br 6 0.00000 14.54410 127. RY*( 13)Br 6 0.00000 3.37507 128. RY*( 14)Br 6 0.00000 11.05180 129. RY*( 15)Br 6 0.00000 284.61622 130. RY*( 16)Br 6 0.00000 95.48538 131. RY*( 17)Br 6 0.00001 0.44769 132. RY*( 18)Br 6 0.00000 3.42707 133. RY*( 19)Br 6 0.00000 11.15631 134. RY*( 20)Br 6 0.00000 284.62033 135. RY*( 21)Br 6 0.00000 965.04722 136. RY*( 22)Br 6 0.00000 2.00049 137. RY*( 23)Br 6 0.00000 6.05395 138. RY*( 24)Br 6 0.00000 1.05778 139. RY*( 25)Br 6 0.00000 1.69754 140. RY*( 26)Br 6 0.00000 6.04478 141. RY*( 27)Br 6 0.00000 0.71418 142. RY*( 28)Br 6 0.00000 1.86109 143. RY*( 29)Br 6 0.00000 6.03720 144. RY*( 30)Br 6 0.00001 0.76187 145. RY*( 31)Br 6 0.00000 1.77111 146. RY*( 32)Br 6 0.00000 6.02847 147. RY*( 33)Br 6 0.00001 0.78411 148. RY*( 34)Br 6 0.00001 1.80525 149. RY*( 35)Br 6 0.00000 6.04216 150. RY*( 1) H 7 0.00169 0.65365 151. RY*( 2) H 7 0.00022 2.17130 152. RY*( 3) H 7 0.00011 1.86956 153. RY*( 4) H 7 0.00007 2.10491 154. RY*( 5) H 7 0.00005 2.63117 155. RY*( 1) H 8 0.00169 0.65365 156. RY*( 2) H 8 0.00022 2.17130 157. RY*( 3) H 8 0.00011 1.86956 158. RY*( 4) H 8 0.00007 2.10491 159. RY*( 5) H 8 0.00005 2.63117 160. BD*( 1) C 1 - C 2 0.01756 0.34508 161. BD*( 1) C 1 -Br 6 0.03158 0.02829 162. BD*( 1) C 1 - H 7 0.01744 0.37392 163. BD*( 1) C 1 - H 8 0.01744 0.37392 164. BD*( 1) C 2 -Cl 3 0.03235 0.07855 165. BD*( 1) C 2 - H 4 0.02064 0.36605 166. BD*( 1) C 2 - H 5 0.02064 0.36605 ------------------------------- Total Lewis 67.79415 ( 99.6973%) Valence non-Lewis 0.15767 ( 0.2319%) Rydberg non-Lewis 0.04818 ( 0.0709%) ------------------------------- Total unit 1 68.00000 (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)\C2H4Br1Cl1\ESSELMAN\19-Ja n-2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H4Cl Br anti 1-bromo-2-chloroethane\\0,1\C\C,1,1.50748616\Cl,2,1.821755027, 1,108.8754397\H,2,1.086223661,1,112.189209,3,117.7870122,0\H,2,1.08622 3661,1,112.189209,3,-117.7870122,0\Br,1,1.983607628,2,109.0261964,3,18 0.,0\H,1,1.085241324,2,112.4365135,3,-62.73031973,0\H,1,1.085241324,2, 112.4365135,3,62.73031973,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-3 113.0224307\RMSD=7.940e-09\Dipole=-0.0180964,0.,-0.0153806\Quadrupole= -1.5726547,1.6145827,-0.041928,0.,-2.9534595,0.\PG=CS [SG(C2Br1Cl1),X( H4)]\\@ The archive entry for this job was punched. We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 30.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 19 15:05:40 2025.